# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ck434_sq
_database_code_depnum_ccdc_archive 'CCDC 2219387'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2023-01-24 deposited with the CCDC.	2023-02-03 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            'C30 H61 Cl3 N20 O24'
_chemical_formula_weight         1192.28

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   25.081(3)
_cell_length_b                   14.4962(14)
_cell_length_c                   14.7769(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.766(2)
_cell_angle_gamma                90
_cell_volume                     5259.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4431
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.39

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             2148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.254
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19874
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4817
_reflns_number_gt                3653
_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 2014/5 (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)+(0.1242P)²+9.9931P] 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         4817
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.2096
_refine_ls_wR_factor_gt          0.1898
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
O1 O 0.78948(9) 0.60900(15) 0.97217(13) 0.0394(5) Uani 1 1 d . . . . .
O2 O 0.66611(9) 0.68014(15) 0.92971(13) 0.0388(5) Uani 1 1 d . . . . .
O3 O 0.59395(13) 0.500000 0.89720(19) 0.0439(8) Uani 1 2 d S T P . .
O4 O 0.79248(9) 0.61003(15) 0.56065(13) 0.0424(5) Uani 1 1 d . . . . .
O5 O 0.66955(9) 0.67396(15) 0.51876(13) 0.0401(5) Uani 1 1 d . . . . .
O6 O 0.59054(13) 0.500000 0.4851(2) 0.0441(8) Uani 1 2 d S T P . .
Cl1 Cl 0.78587(8) 0.000000 0.76209(8) 0.0691(5) Uani 1 2 d S T P . .
Cl2 Cl 0.96635(9) 0.67518(17) 0.64820(16) 0.1500(9) Uani 1 1 d . . . . .
O1W O 0.70502(17) 0.500000 0.4591(2) 0.0624(10) Uani 1 2 d S T P . .
O2W O 0.70107(15) 0.500000 0.0112(2) 0.0566(9) Uani 1 2 d S T P . .
O3W O 1.000000 0.6852(4) 0.000000 0.0993(16) Uani 1 2 d S T P . .
O4W O 0.59169(16) 0.6842(4) 0.0519(2) 0.1227(17) Uani 1 1 d . . . . .
O5W O 0.60287(18) 0.6664(4) 0.3356(2) 0.1231(17) Uani 1 1 d . . . . .
C1 C 0.87115(18) 0.500000 0.9122(3) 0.0375(10) Uani 1 2 d S T P . .
H1A H 0.869167 0.500000 0.977051 0.045 Uiso 1 2 calc R U P . .
H1B H 0.909358 0.499999 0.908699 0.045 Uiso 1 2 calc R U P . .
C2 C 0.87232(18) 0.500000 0.6811(3) 0.0374(10) Uani 1 2 d S T P . .
H2A H 0.910154 0.500002 0.713092 0.045 Uiso 1 2 calc R U P . .
H2B H 0.871617 0.499999 0.615239 0.045 Uiso 1 2 calc R U P . .
C3 C 0.80724(12) 0.6307(2) 0.90430(18) 0.0325(6) Uani 1 1 d . . . . .
C4 C 0.86141(12) 0.6308(2) 0.79250(18) 0.0352(7) Uani 1 1 d . . . . .
H4 H 0.899951 0.648305 0.805913 0.042 Uiso 1 1 calc R U . . .
C5 C 0.80904(12) 0.6307(2) 0.64264(18) 0.0336(6) Uani 1 1 d . . . . .
C6 C 0.82408(12) 0.7162(2) 0.77921(18) 0.0335(7) Uani 1 1 d . . . . .
H6 H 0.845234 0.773542 0.787101 0.040 Uiso 1 1 calc R U . . .
C7 C 0.75365(12) 0.7738(2) 0.86777(18) 0.0324(6) Uani 1 1 d . . . . .
H7A H 0.765578 0.834439 0.852376 0.039 Uiso 1 1 calc R U . . .
H7B H 0.753286 0.773540 0.933286 0.039 Uiso 1 1 calc R U . . .
C8 C 0.75509(13) 0.7734(2) 0.63919(19) 0.0342(7) Uani 1 1 d . . . . .
H8A H 0.766794 0.834230 0.662465 0.041 Uiso 1 1 calc R U . . .
H8B H 0.755369 0.772451 0.573653 0.041 Uiso 1 1 calc R U . . .
C9 C 0.65999(12) 0.71383(19) 0.85196(18) 0.0323(6) Uani 1 1 d . . . . .
C10 C 0.67760(12) 0.7974(2) 0.72603(18) 0.0330(7) Uani 1 1 d . . . . .
H10 H 0.679913 0.864924 0.726930 0.040 Uiso 1 1 calc R U . . .
C11 C 0.66243(12) 0.70952(19) 0.59133(18) 0.0324(6) Uani 1 1 d . . . . .
C12 C 0.61793(12) 0.7640(2) 0.70406(19) 0.0358(7) Uani 1 1 d . . . . .
H12 H 0.592439 0.815938 0.691763 0.043 Uiso 1 1 calc R U . . .
C13 C 0.56353(12) 0.6685(2) 0.7994(2) 0.0378(7) Uani 1 1 d . . . . .
H13A H 0.563432 0.665584 0.864900 0.045 Uiso 1 1 calc R U . . .
H13B H 0.532374 0.705072 0.770094 0.045 Uiso 1 1 calc R U . . .
C14 C 0.56512(12) 0.6696(2) 0.56989(19) 0.0376(7) Uani 1 1 d . . . . .
H14A H 0.566725 0.670912 0.504872 0.045 Uiso 1 1 calc R U . . .
H14B H 0.535175 0.708890 0.578213 0.045 Uiso 1 1 calc R U . . .
C15 C 0.57200(16) 0.500000 0.8153(3) 0.0362(10) Uani 1 2 d S T P . .
C16 C 0.52716(12) 0.5535(2) 0.67010(19) 0.0368(7) Uani 1 1 d . . . . .
H16 H 0.490043 0.578293 0.659129 0.044 Uiso 1 1 calc R U . . .
C17 C 0.56912(16) 0.500000 0.5528(3) 0.0346(9) Uani 1 2 d S T P . .
N1 N 0.84645(10) 0.58328(18) 0.87030(16) 0.0370(6) Uani 1 1 d . . . . .
N2 N 0.84664(10) 0.58294(19) 0.70456(16) 0.0383(6) Uani 1 1 d . . . . .
N3 N 0.79237(10) 0.70591(17) 0.84986(16) 0.0346(6) Uani 1 1 d . . . . .
N4 N 0.79347(10) 0.70625(17) 0.68525(15) 0.0347(6) Uani 1 1 d . . . . .
N5 N 0.69900(10) 0.75832(18) 0.81640(15) 0.0352(6) Uani 1 1 d . . . . .
N6 N 0.70012(10) 0.75832(17) 0.65117(15) 0.0347(6) Uani 1 1 d . . . . .
N7 N 0.61250(10) 0.71450(19) 0.78714(16) 0.0383(6) Uani 1 1 d . . . . .
N8 N 0.61515(10) 0.70686(18) 0.62278(16) 0.0379(6) Uani 1 1 d . . . . .
N9 N 0.55739(10) 0.57671(19) 0.76200(16) 0.0374(6) Uani 1 1 d . . . . .
N10 N 0.55407(10) 0.57601(18) 0.59525(16) 0.0388(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.219(3) . ?
O2 C9 1.229(3) . ?
O3 C15 1.223(5) . ?
O4 C5 1.235(3) . ?
O5 C11 1.235(3) . ?
O6 C17 1.229(5) . ?
C1 N1 1.438(3) . ?
C1 N1 1.438(3) 6_565 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.439(3) . ?
C2 N2 1.439(3) 6_565 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N3 1.361(4) . ?
C3 N1 1.376(4) . ?
C4 N2 1.453(4) . ?
C4 N1 1.453(4) . ?
C4 C6 1.541(5) . ?
C4 H4 0.9800 . ?
C5 N4 1.359(4) . ?
C5 N2 1.362(4) . ?
C6 N3 1.444(4) . ?
C6 N4 1.450(3) . ?
C6 H6 0.9800 . ?
C7 N3 1.445(4) . ?
C7 N5 1.443(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N6 1.442(4) . ?
C8 N4 1.439(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N5 1.364(4) . ?
C9 N7 1.368(4) . ?
C10 N5 1.449(3) . ?
C10 N6 1.456(4) . ?
C10 C12 1.543(4) . ?
C10 H10 0.9800 . ?
C11 N6 1.355(4) . ?
C11 N8 1.360(4) . ?
C12 N8 1.449(4) . ?
C12 N7 1.452(4) . ?
C12 H12 0.9800 . ?
C13 N9 1.437(4) . ?
C13 N7 1.441(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N8 1.441(4) . ?
C14 N10 1.450(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N9 1.369(3) 6_565 ?
C15 N9 1.369(3) . ?
C16 N10 1.446(4) . ?
C16 N9 1.453(4) . ?
C16 C16 1.551(7) 6_565 ?
C16 H16 0.9800 . ?
C17 N10 1.359(4) . ?
C17 N10 1.359(4) 6_565 ?

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 N1 114.2(3) . 6_565 ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1A 108.7 6_565 . ?
N1 C1 H1B 108.7 . . ?
N1 C1 H1B 108.7 6_565 . ?
H1A C1 H1B 107.6 . . ?
N2 C2 N2 113.3(3) . 6_565 ?
N2 C2 H2A 108.9 . . ?
N2 C2 H2A 108.9 6_565 . ?
N2 C2 H2B 108.9 . . ?
N2 C2 H2B 108.9 6_565 . ?
H2A C2 H2B 107.7 . . ?
O1 C3 N3 126.2(3) . . ?
O1 C3 N1 125.4(3) . . ?
N3 C3 N1 108.3(2) . . ?
N2 C4 N1 114.9(3) . . ?
N2 C4 C6 103.4(2) . . ?
N1 C4 C6 103.5(2) . . ?
N2 C4 H4 111.5 . . ?
N1 C4 H4 111.5 . . ?
C6 C4 H4 111.5 . . ?
O4 C5 N4 125.4(3) . . ?
O4 C5 N2 125.7(3) . . ?
N4 C5 N2 108.9(2) . . ?
N3 C6 N4 114.8(2) . . ?
N3 C6 C4 103.6(2) . . ?
N4 C6 C4 103.4(2) . . ?
N3 C6 H6 111.5 . . ?
N4 C6 H6 111.5 . . ?
C4 C6 H6 111.5 . . ?
N3 C7 N5 113.5(2) . . ?
N3 C7 H7A 108.9 . . ?
N5 C7 H7A 108.9 . . ?
N3 C7 H7B 108.9 . . ?
N5 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N6 C8 N4 113.8(2) . . ?
N6 C8 H8A 108.8 . . ?
N4 C8 H8A 108.8 . . ?
N6 C8 H8B 108.8 . . ?
N4 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
O2 C9 N5 125.8(3) . . ?
O2 C9 N7 125.6(3) . . ?
N5 C9 N7 108.5(2) . . ?
N5 C10 N6 114.8(2) . . ?
N5 C10 C12 103.4(2) . . ?
N6 C10 C12 103.2(2) . . ?
N5 C10 H10 111.6 . . ?
N6 C10 H10 111.6 . . ?
C12 C10 H10 111.6 . . ?
O5 C11 N6 125.4(3) . . ?
O5 C11 N8 125.1(3) . . ?
N6 C11 N8 109.4(2) . . ?
N8 C12 N7 114.9(3) . . ?
N8 C12 C10 103.6(2) . . ?
N7 C12 C10 103.4(2) . . ?
N8 C12 H12 111.5 . . ?
N7 C12 H12 111.5 . . ?
C10 C12 H12 111.5 . . ?
N9 C13 N7 114.1(2) . . ?
N9 C13 H13A 108.7 . . ?
N7 C13 H13A 108.7 . . ?
N9 C13 H13B 108.7 . . ?
N7 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N8 C14 N10 113.7(2) . . ?
N8 C14 H14A 108.8 . . ?
N10 C14 H14A 108.8 . . ?
N8 C14 H14B 108.8 . . ?
N10 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O3 C15 N9 125.66(17) . 6_565 ?
O3 C15 N9 125.66(17) . . ?
N9 C15 N9 108.7(3) 6_565 . ?
N10 C16 N9 115.3(2) . . ?
N10 C16 C16 103.04(17) . 6_565 ?
N9 C16 C16 103.38(17) . 6_565 ?
N10 C16 H16 111.5 . . ?
N9 C16 H16 111.5 . . ?
C16 C16 H16 111.5 6_565 . ?
O6 C17 N10 125.78(18) . . ?
O6 C17 N10 125.78(18) . 6_565 ?
N10 C17 N10 108.4(4) . 6_565 ?
C3 N1 C1 122.7(3) . . ?
C3 N1 C4 111.8(2) . . ?
C1 N1 C4 125.5(3) . . ?
C5 N2 C2 123.1(3) . . ?
C5 N2 C4 111.9(2) . . ?
C2 N2 C4 124.7(3) . . ?
C3 N3 C6 112.7(2) . . ?
C3 N3 C7 123.4(2) . . ?
C6 N3 C7 123.5(2) . . ?
C5 N4 C8 123.6(2) . . ?
C5 N4 C6 112.2(2) . . ?
C8 N4 C6 123.9(2) . . ?
C9 N5 C10 112.3(2) . . ?
C9 N5 C7 123.4(2) . . ?
C10 N5 C7 123.9(2) . . ?
C11 N6 C8 123.8(2) . . ?
C11 N6 C10 111.9(2) . . ?
C8 N6 C10 124.3(2) . . ?
C9 N7 C13 123.5(2) . . ?
C9 N7 C12 112.2(2) . . ?
C13 N7 C12 124.3(2) . . ?
C11 N8 C14 123.3(2) . . ?
C11 N8 C12 111.7(2) . . ?
C14 N8 C12 123.6(2) . . ?
C15 N9 C13 122.4(2) . . ?
C15 N9 C16 112.2(3) . . ?
C13 N9 C16 124.6(2) . . ?
C17 N10 C16 112.8(3) . . ?
C17 N10 C14 123.6(3) . . ?
C16 N10 C14 123.6(3) . . ?

_refine_diff_density_max         0.952
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.079




####################################################################### 
# 
# 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_ck460_sq
_database_code_depnum_ccdc_archive 'CCDC 2219388'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2023-01-24 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H64 N20 O29 S2'
_chemical_formula_weight         1353.18

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'
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'
S S 0.2925 0.4295 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7096(3)
_cell_length_b                   15.9515(4)
_cell_length_c                   27.0718(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.4100(10)
_cell_angle_gamma                90
_cell_volume                     5454.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      53.25

_exptl_crystal_description       lump
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             2696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.211
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40218
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.802
_diffrn_reflns_theta_max         52.996
_diffrn_reflns_theta_full        52.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9614
_reflns_number_gt                7294
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+14.2200P] 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         9614
_refine_ls_number_parameters     813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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
O1 O 0.45751(17) 0.54308(14) 0.28920(8) 0.0262(5) Uani 1 1 d . . . . .
O2 O 0.40252(17) 0.39636(15) 0.20633(8) 0.0272(5) Uani 1 1 d . . . . .
O3 O 0.43414(17) 0.46915(15) 0.09996(8) 0.0295(5) Uani 1 1 d . . . . .
O4 O 0.50595(17) 0.65888(15) 0.11277(8) 0.0283(5) Uani 1 1 d . . . . .
O5 O 0.51148(18) 0.70550(15) 0.22482(8) 0.0301(5) Uani 1 1 d . . . . .
O6 O -0.06335(17) 0.50539(15) 0.17393(8) 0.0276(5) Uani 1 1 d . . . . .
O7 O -0.02695(18) 0.57830(15) 0.06552(8) 0.0290(5) Uani 1 1 d . . . . .
O8 O 0.04489(18) 0.77215(15) 0.08016(8) 0.0296(5) Uani 1 1 d . . . . .
O9 O 0.05627(18) 0.81381(14) 0.19247(8) 0.0282(5) Uani 1 1 d . . . . .
O10 O -0.00666(18) 0.65313(15) 0.25024(8) 0.0296(5) Uani 1 1 d . . . . .
O11 O 0.5633(2) 0.68429(16) 0.41136(9) 0.0377(6) Uani 1 1 d . . . . .
O12 O 0.5287(2) 0.77620(17) 0.47913(10) 0.0468(7) Uani 1 1 d . . . . .
O13 O 0.38602(19) 0.69891(17) 0.43451(9) 0.0389(6) Uani 1 1 d . . . . .
H13 H 0.3677 0.7446 0.4207 0.058 Uiso 1 1 calc R U . . .
O14 O 0.1035(2) 0.71392(16) 0.41127(9) 0.0392(6) Uani 1 1 d . . . . .
O15 O -0.0192(2) 0.61342(18) 0.37110(9) 0.0424(7) Uani 1 1 d . . . . .
H15 H -0.0835 0.6006 0.3700 0.064 Uiso 1 1 calc R U . . .
O16 O -0.0759(2) 0.70763(16) 0.43314(9) 0.0391(6) Uani 1 1 d . . . . .
O1W O 0.75338(19) 0.51610(16) 0.22210(10) 0.0401(6) Uani 1 1 d . . . . .
O2W O 0.5363(2) 0.53767(18) 0.19208(10) 0.0478(7) Uani 1 1 d . . . . .
O3W O 0.62973(19) 0.54834(17) 0.36300(9) 0.0398(6) Uani 1 1 d . . . . .
O4W O 0.9225(2) 0.67925(19) 0.14797(11) 0.0550(8) Uani 1 1 d . . . . .
O5W O 0.7949(2) 0.5970(2) 0.31198(11) 0.0613(9) Uani 1 1 d . . . . .
O6W O 0.6941(2) 0.85356(19) 0.53661(12) 0.0546(8) Uani 1 1 d . . . . .
O7W O 0.8474(2) 0.73411(18) 0.52498(10) 0.0466(7) Uani 1 1 d . . . . .
O8W O 0.7241(2) 0.7214(2) 0.24633(14) 0.0686(10) Uani 1 1 d . . . . .
O9W O 0.8747(3) 0.8847(2) 0.11290(12) 0.0660(9) Uani 1 1 d . . . . .
O10W O 0.7132(2) 0.7300(2) 0.14554(13) 0.0618(9) Uani 1 1 d . . . . .
O11W O 0.2616(3) 0.8529(2) 0.39704(13) 0.0764(11) Uani 1 1 d . . . . .
O12W O 0.3548(2) 0.0044(2) 0.41098(14) 0.0678(10) Uani 1 1 d . . . . .
S1 S 0.49864(7) 0.70101(6) 0.45126(3) 0.0295(2) Uani 1 1 d . . . . .
S2 S 0.01206(7) 0.66129(6) 0.41569(3) 0.0295(2) Uani 1 1 d . . . . .
C1 C 0.3699(3) 0.5621(2) 0.30137(11) 0.0220(7) Uani 1 1 d . . . . .
C2 C 0.2318(2) 0.6411(2) 0.32867(11) 0.0219(7) Uani 1 1 d . . . . .
H2 H 0.2328 0.6610 0.3637 0.026 Uiso 1 1 calc R U . . .
C3 C 0.0758(3) 0.6317(2) 0.27450(11) 0.0234(7) Uani 1 1 d . . . . .
C4 C 0.1974(2) 0.5478(2) 0.32324(11) 0.0224(7) Uani 1 1 d . . . . .
H4 H 0.1776 0.5244 0.3552 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2930(3) 0.4201(2) 0.29152(11) 0.0235(7) Uani 1 1 d . . . . .
H5A H 0.2557 0.3849 0.3142 0.028 Uiso 1 1 calc R U . . .
H5B H 0.3675 0.4010 0.2940 0.028 Uiso 1 1 calc R U . . .
C6 C 0.0350(2) 0.4816(2) 0.27478(11) 0.0229(7) Uani 1 1 d . . . . .
H6A H -0.0384 0.5034 0.2705 0.027 Uiso 1 1 calc R U . . .
H6B H 0.0416 0.4432 0.3037 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3062(3) 0.3891(2) 0.20373(11) 0.0227(7) Uani 1 1 d . . . . .
C8 C 0.1384(2) 0.3736(2) 0.23003(11) 0.0219(7) Uani 1 1 d . . . . .
H8 H 0.1270 0.3236 0.2511 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0097(2) 0.4559(2) 0.18409(11) 0.0216(7) Uani 1 1 d . . . . .
C10 C 0.1335(2) 0.3500(2) 0.17404(11) 0.0222(7) Uani 1 1 d . . . . .
H10 H 0.1084 0.2911 0.1680 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2778(3) 0.3454(2) 0.11542(11) 0.0234(7) Uani 1 1 d . . . . .
H11A H 0.2383 0.2974 0.0993 0.028 Uiso 1 1 calc R U . . .
H11B H 0.3537 0.3299 0.1203 0.028 Uiso 1 1 calc R U . . .
C12 C 0.0180(2) 0.4089(2) 0.09804(11) 0.0234(7) Uani 1 1 d . . . . .
H12A H -0.0564 0.4286 0.0943 0.028 Uiso 1 1 calc R U . . .
H12B H 0.0183 0.3504 0.0859 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3457(3) 0.4715(2) 0.07676(11) 0.0241(7) Uani 1 1 d . . . . .
C14 C 0.1726(2) 0.4328(2) 0.04647(11) 0.0233(7) Uani 1 1 d . . . . .
H14 H 0.1575 0.3839 0.0237 0.028 Uiso 1 1 calc R U . . .
C15 C 0.0522(2) 0.5416(2) 0.05548(11) 0.0229(7) Uani 1 1 d . . . . .
C16 C 0.2057(2) 0.5116(2) 0.01791(11) 0.0228(7) Uani 1 1 d . . . . .
H16 H 0.2032 0.5006 -0.0186 0.027 Uiso 1 1 calc R U . . .
C17 C 0.3789(3) 0.5958(2) 0.02646(12) 0.0254(7) Uani 1 1 d . . . . .
H17A H 0.4541 0.5791 0.0331 0.030 Uiso 1 1 calc R U . . .
H17B H 0.3635 0.6062 -0.0097 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1199(3) 0.6578(2) 0.00804(11) 0.0241(7) Uani 1 1 d . . . . .
H18A H 0.1451 0.6572 -0.0253 0.029 Uiso 1 1 calc R U . . .
H18B H 0.0444 0.6746 0.0037 0.029 Uiso 1 1 calc R U . . .
C19 C 0.4301(3) 0.6988(2) 0.09303(11) 0.0240(7) Uani 1 1 d . . . . .
C20 C 0.2896(3) 0.7382(2) 0.03448(11) 0.0242(7) Uani 1 1 d . . . . .
H20 H 0.3010 0.7555 0.0000 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1372(3) 0.7707(2) 0.07150(11) 0.0232(7) Uani 1 1 d . . . . .
C22 C 0.3146(3) 0.8109(2) 0.07225(11) 0.0231(7) Uani 1 1 d . . . . .
H22 H 0.3368 0.8628 0.0555 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4553(3) 0.8239(2) 0.14723(12) 0.0256(7) Uani 1 1 d . . . . .
H23A H 0.4564 0.8839 0.1378 0.031 Uiso 1 1 calc R U . . .
H23B H 0.5296 0.8043 0.1526 0.031 Uiso 1 1 calc R U . . .
C24 C 0.1978(3) 0.8867(2) 0.12895(11) 0.0252(7) Uani 1 1 d . . . . .
H24A H 0.2412 0.9365 0.1231 0.030 Uiso 1 1 calc R U . . .
H24B H 0.1225 0.9039 0.1240 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4399(3) 0.7561(2) 0.22791(12) 0.0250(7) Uani 1 1 d . . . . .
C26 C 0.3260(3) 0.8694(2) 0.20864(11) 0.0243(7) Uani 1 1 d . . . . .
H26 H 0.3480 0.9296 0.2109 0.029 Uiso 1 1 calc R U . . .
C27 C 0.1490(3) 0.8262(2) 0.20722(12) 0.0244(7) Uani 1 1 d . . . . .
C28 C 0.3077(3) 0.8333(2) 0.26054(11) 0.0248(7) Uani 1 1 d . . . . .
H28 H 0.3246 0.8756 0.2875 0.030 Uiso 1 1 calc R U . . .
C29 C 0.1412(3) 0.7743(2) 0.29295(12) 0.0260(7) Uani 1 1 d . . . . .
H29A H 0.1683 0.7990 0.3255 0.031 Uiso 1 1 calc R U . . .
H29B H 0.0650 0.7882 0.2865 0.031 Uiso 1 1 calc R U . . .
C30 C 0.4030(3) 0.7144(2) 0.31132(11) 0.0248(7) Uani 1 1 d . . . . .
H30A H 0.4784 0.6974 0.3145 0.030 Uiso 1 1 calc R U . . .
H30B H 0.3925 0.7504 0.3402 0.030 Uiso 1 1 calc R U . . .
C31 C 0.5239(3) 0.6156(2) 0.49384(12) 0.0272(8) Uani 1 1 d . . . . .
C32 C 0.5849(3) 0.6322(2) 0.53813(12) 0.0304(8) Uani 1 1 d . . . . .
H32 H 0.6099 0.6874 0.5454 0.036 Uiso 1 1 calc R U . . .
C33 C 0.6102(3) 0.5676(2) 0.57245(12) 0.0316(8) Uani 1 1 d . . . . .
H33 H 0.6523 0.5797 0.6028 0.038 Uiso 1 1 calc R U . . .
C34 C 0.5756(3) 0.4879(2) 0.56322(12) 0.0277(8) Uani 1 1 d . . . . .
H34 H 0.5935 0.4454 0.5873 0.033 Uiso 1 1 calc R U . . .
C35 C 0.5127(3) 0.4674(2) 0.51777(11) 0.0247(7) Uani 1 1 d . . . . .
C36 C 0.0538(3) 0.5845(2) 0.46157(11) 0.0228(7) Uani 1 1 d . . . . .
C37 C 0.1608(3) 0.5758(2) 0.47444(12) 0.0268(8) Uani 1 1 d . . . . .
H37 H 0.2090 0.6112 0.4599 0.032 Uiso 1 1 calc R U . . .
C38 C 0.1990(3) 0.5142(2) 0.50914(12) 0.0278(8) Uani 1 1 d . . . . .
H38 H 0.2732 0.5081 0.5177 0.033 Uiso 1 1 calc R U . . .
C39 C 0.1315(3) 0.4634(2) 0.53059(12) 0.0260(7) Uani 1 1 d . . . . .
H39 H 0.1590 0.4232 0.5545 0.031 Uiso 1 1 calc R U . . .
C40 C 0.0202(2) 0.4694(2) 0.51785(11) 0.0218(7) Uani 1 1 d . . . . .
N1 N 0.3380(2) 0.64044(16) 0.31269(9) 0.0229(6) Uani 1 1 d . . . . .
N2 N 0.1529(2) 0.68457(16) 0.29575(9) 0.0231(6) Uani 1 1 d . . . . .
N3 N 0.2906(2) 0.50668(16) 0.30773(9) 0.0214(6) Uani 1 1 d . . . . .
N4 N 0.1072(2) 0.55101(16) 0.28520(9) 0.0211(6) Uani 1 1 d . . . . .
N5 N 0.2445(2) 0.40745(17) 0.24093(9) 0.0215(6) Uani 1 1 d . . . . .
N6 N 0.0536(2) 0.43461(17) 0.23079(9) 0.0223(6) Uani 1 1 d . . . . .
N7 N 0.2415(2) 0.36003(17) 0.16341(9) 0.0222(6) Uani 1 1 d . . . . .
N8 N 0.0582(2) 0.41008(17) 0.15037(9) 0.0234(6) Uani 1 1 d . . . . .
N9 N 0.2646(2) 0.41756(17) 0.08257(9) 0.0237(6) Uani 1 1 d . . . . .
N10 N 0.0783(2) 0.46039(17) 0.06735(10) 0.0235(6) Uani 1 1 d . . . . .
N11 N 0.3129(2) 0.52780(17) 0.04032(9) 0.0242(6) Uani 1 1 d . . . . .
N12 N 0.1280(2) 0.57384(17) 0.02852(10) 0.0245(6) Uani 1 1 d . . . . .
N13 N 0.3628(2) 0.67287(17) 0.05301(9) 0.0240(6) Uani 1 1 d . . . . .
N14 N 0.1797(2) 0.71987(17) 0.03850(9) 0.0235(6) Uani 1 1 d . . . . .
N15 N 0.4003(2) 0.77715(17) 0.10639(10) 0.0252(6) Uani 1 1 d . . . . .
N16 N 0.2155(2) 0.82282(17) 0.09269(10) 0.0249(6) Uani 1 1 d . . . . .
N17 N 0.4092(2) 0.81646(17) 0.19334(10) 0.0265(6) Uani 1 1 d . . . . .
N18 N 0.2234(2) 0.85926(18) 0.18004(10) 0.0265(6) Uani 1 1 d . . . . .
N19 N 0.3794(2) 0.76267(17) 0.26608(9) 0.0253(6) Uani 1 1 d . . . . .
N20 N 0.1965(2) 0.81189(17) 0.25461(9) 0.0250(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.234(4) . ?
O2 C7 1.223(4) . ?
O3 C13 1.225(4) . ?
O4 C19 1.227(4) . ?
O5 C25 1.226(4) . ?
O6 C9 1.226(4) . ?
O7 C15 1.220(4) . ?
O8 C21 1.223(4) . ?
O9 C27 1.218(4) . ?
O10 C3 1.221(4) . ?
O11 S1 1.453(2) . ?
O12 S1 1.446(3) . ?
O13 S1 1.453(3) . ?
O13 H13 0.8400 . ?
O14 S2 1.449(3) . ?
O15 S2 1.446(3) . ?
O15 H15 0.8400 . ?
O16 S2 1.461(3) . ?
S1 C31 1.790(4) . ?
S2 C36 1.782(3) . ?
C1 N1 1.359(4) . ?
C1 N3 1.366(4) . ?
C2 N2 1.442(4) . ?
C2 N1 1.462(4) . ?
C2 C4 1.552(4) . ?
C2 H2 1.0000 . ?
C3 N4 1.370(4) . ?
C3 N2 1.370(4) . ?
C4 N3 1.457(4) . ?
C4 N4 1.453(4) . ?
C4 H4 1.0000 . ?
C5 N3 1.451(4) . ?
C5 N5 1.452(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.446(4) . ?
C6 N6 1.448(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N5 1.375(4) . ?
C7 N7 1.373(4) . ?
C8 N5 1.452(4) . ?
C8 N6 1.455(4) . ?
C8 C10 1.557(4) . ?
C8 H8 1.0000 . ?
C9 N6 1.367(4) . ?
C9 N8 1.369(4) . ?
C10 N7 1.442(4) . ?
C10 N8 1.453(4) . ?
C10 H10 1.0000 . ?
C11 N7 1.446(4) . ?
C11 N9 1.452(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N8 1.451(4) . ?
C12 N10 1.447(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N11 1.364(4) . ?
C13 N9 1.365(4) . ?
C14 N10 1.449(4) . ?
C14 N9 1.459(4) . ?
C14 C16 1.558(5) . ?
C14 H14 1.0000 . ?
C15 N12 1.372(4) . ?
C15 N10 1.366(4) . ?
C16 N12 1.452(4) . ?
C16 N11 1.452(4) . ?
C16 H16 1.0000 . ?
C17 N13 1.450(4) . ?
C17 N11 1.446(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N14 1.449(4) . ?
C18 N12 1.449(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N15 1.366(4) . ?
C19 N13 1.368(4) . ?
C20 N14 1.443(4) . ?
C20 N13 1.449(4) . ?
C20 C22 1.555(4) . ?
C20 H20 1.0000 . ?
C21 N14 1.362(4) . ?
C21 N16 1.372(4) . ?
C22 N16 1.443(4) . ?
C22 N15 1.451(4) . ?
C22 H22 1.0000 . ?
C23 N15 1.447(4) . ?
C23 N17 1.442(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N18 1.453(4) . ?
C24 N16 1.450(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N19 1.359(4) . ?
C25 N17 1.369(4) . ?
C26 N17 1.449(4) . ?
C26 N18 1.449(4) . ?
C26 C28 1.559(4) . ?
C26 H26 1.0000 . ?
C27 N18 1.367(4) . ?
C27 N20 1.374(4) . ?
C28 N19 1.447(4) . ?
C28 N20 1.446(4) . ?
C28 H28 1.0000 . ?
C29 N2 1.441(4) . ?
C29 N20 1.447(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N1 1.444(4) . ?
C30 N19 1.449(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.379(4) . ?
C31 C35 1.427(5) 3_666 ?
C32 C33 1.401(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.358(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.428(4) . ?
C34 H34 0.9500 . ?
C35 C31 1.427(5) 3_666 ?
C35 C35 1.430(7) 3_666 ?
C36 C37 1.374(5) . ?
C36 C40 1.433(5) 3_566 ?
C37 C38 1.407(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.357(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.421(4) . ?
C39 H39 0.9500 . ?
C40 C36 1.432(5) 3_566 ?
C40 C40 1.428(6) 3_566 ?

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
S1 O13 H13 109.5 . . ?
S2 O15 H15 109.5 . . ?
O12 S1 O13 112.09(17) . . ?
O12 S1 O11 113.69(17) . . ?
O13 S1 O11 112.53(15) . . ?
O12 S1 C31 106.09(16) . . ?
O13 S1 C31 106.45(16) . . ?
O11 S1 C31 105.26(15) . . ?
O14 S2 O15 112.63(16) . . ?
O14 S2 O16 112.49(16) . . ?
O15 S2 O16 112.86(16) . . ?
O14 S2 C36 106.07(15) . . ?
O15 S2 C36 104.56(16) . . ?
O16 S2 C36 107.52(15) . . ?
O1 C1 N1 126.0(3) . . ?
O1 C1 N3 125.1(3) . . ?
N1 C1 N3 108.9(3) . . ?
N2 C2 N1 114.9(3) . . ?
N2 C2 C4 103.5(2) . . ?
N1 C2 C4 103.0(2) . . ?
N2 C2 H2 111.6 . . ?
N1 C2 H2 111.6 . . ?
C4 C2 H2 111.6 . . ?
O10 C3 N4 126.1(3) . . ?
O10 C3 N2 125.8(3) . . ?
N4 C3 N2 108.1(3) . . ?
N3 C4 N4 114.4(2) . . ?
N3 C4 C2 103.2(2) . . ?
N4 C4 C2 103.0(2) . . ?
N3 C4 H4 111.8 . . ?
N4 C4 H4 111.8 . . ?
C2 C4 H4 111.8 . . ?
N3 C5 N5 113.3(2) . . ?
N3 C5 H5A 108.9 . . ?
N5 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
N5 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 N6 113.5(3) . . ?
N4 C6 H6A 108.9 . . ?
N6 C6 H6A 108.9 . . ?
N4 C6 H6B 108.9 . . ?
N6 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 N5 125.9(3) . . ?
O2 C7 N7 125.8(3) . . ?
N5 C7 N7 108.3(3) . . ?
N5 C8 N6 114.9(3) . . ?
N5 C8 C10 102.9(2) . . ?
N6 C8 C10 103.1(2) . . ?
N5 C8 H8 111.7 . . ?
N6 C8 H8 111.7 . . ?
C10 C8 H8 111.7 . . ?
O6 C9 N6 126.0(3) . . ?
O6 C9 N8 125.5(3) . . ?
N6 C9 N8 108.5(3) . . ?
N7 C10 N8 115.7(3) . . ?
N7 C10 C8 103.4(2) . . ?
N8 C10 C8 102.9(2) . . ?
N7 C10 H10 111.4 . . ?
N8 C10 H10 111.4 . . ?
C8 C10 H10 111.4 . . ?
N7 C11 N9 113.3(3) . . ?
N7 C11 H11A 108.9 . . ?
N9 C11 H11A 108.9 . . ?
N7 C11 H11B 108.9 . . ?
N9 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N8 C12 N10 113.7(3) . . ?
N8 C12 H12A 108.8 . . ?
N10 C12 H12A 108.8 . . ?
N8 C12 H12B 108.8 . . ?
N10 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
O3 C13 N11 125.4(3) . . ?
O3 C13 N9 125.6(3) . . ?
N11 C13 N9 108.9(3) . . ?
N10 C14 N9 115.2(3) . . ?
N10 C14 C16 103.3(3) . . ?
N9 C14 C16 103.1(2) . . ?
N10 C14 H14 111.5 . . ?
N9 C14 H14 111.5 . . ?
C16 C14 H14 111.5 . . ?
O7 C15 N12 125.7(3) . . ?
O7 C15 N10 126.0(3) . . ?
N12 C15 N10 108.3(3) . . ?
N12 C16 N11 115.1(3) . . ?
N12 C16 C14 103.0(3) . . ?
N11 C16 C14 103.2(2) . . ?
N12 C16 H16 111.6 . . ?
N11 C16 H16 111.6 . . ?
C14 C16 H16 111.6 . . ?
N13 C17 N11 112.9(3) . . ?
N13 C17 H17A 109.0 . . ?
N11 C17 H17A 109.0 . . ?
N13 C17 H17B 109.0 . . ?
N11 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N14 C18 N12 113.8(2) . . ?
N14 C18 H18A 108.8 . . ?
N12 C18 H18A 108.8 . . ?
N14 C18 H18B 108.8 . . ?
N12 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
O4 C19 N15 126.0(3) . . ?
O4 C19 N13 125.4(3) . . ?
N15 C19 N13 108.6(3) . . ?
N14 C20 N13 114.7(3) . . ?
N14 C20 C22 103.3(3) . . ?
N13 C20 C22 103.5(2) . . ?
N14 C20 H20 111.6 . . ?
N13 C20 H20 111.6 . . ?
C22 C20 H20 111.6 . . ?
O8 C21 N14 126.6(3) . . ?
O8 C21 N16 125.1(3) . . ?
N14 C21 N16 108.2(3) . . ?
N16 C22 N15 115.4(3) . . ?
N16 C22 C20 103.2(2) . . ?
N15 C22 C20 103.0(3) . . ?
N16 C22 H22 111.5 . . ?
N15 C22 H22 111.5 . . ?
C20 C22 H22 111.5 . . ?
N15 C23 N17 114.2(3) . . ?
N15 C23 H23A 108.7 . . ?
N17 C23 H23A 108.7 . . ?
N15 C23 H23B 108.7 . . ?
N17 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
N18 C24 N16 113.5(3) . . ?
N18 C24 H24A 108.9 . . ?
N16 C24 H24A 108.9 . . ?
N18 C24 H24B 108.9 . . ?
N16 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O5 C25 N19 126.1(3) . . ?
O5 C25 N17 125.0(3) . . ?
N19 C25 N17 108.9(3) . . ?
N17 C26 N18 115.1(3) . . ?
N17 C26 C28 103.2(3) . . ?
N18 C26 C28 103.0(3) . . ?
N17 C26 H26 111.6 . . ?
N18 C26 H26 111.6 . . ?
C28 C26 H26 111.6 . . ?
O9 C27 N18 126.0(3) . . ?
O9 C27 N20 126.0(3) . . ?
N18 C27 N20 108.0(3) . . ?
N19 C28 N20 115.1(3) . . ?
N19 C28 C26 103.0(3) . . ?
N20 C28 C26 103.2(2) . . ?
N19 C28 H28 111.6 . . ?
N20 C28 H28 111.6 . . ?
C26 C28 H28 111.6 . . ?
N2 C29 N20 113.2(3) . . ?
N2 C29 H29A 108.9 . . ?
N20 C29 H29A 108.9 . . ?
N2 C29 H29B 108.9 . . ?
N20 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
N1 C30 N19 113.0(2) . . ?
N1 C30 H30A 109.0 . . ?
N19 C30 H30A 109.0 . . ?
N1 C30 H30B 109.0 . . ?
N19 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C35 120.5(3) . 3_666 ?
C32 C31 S1 117.2(3) . . ?
C35 C31 S1 122.2(2) 3_666 . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C31 C35 C34 122.7(3) 3_666 . ?
C31 C35 C35 118.9(4) 3_666 3_666 ?
C34 C35 C35 118.4(4) . 3_666 ?
C37 C36 C40 121.0(3) . 3_566 ?
C37 C36 S2 117.1(3) . . ?
C40 C36 S2 121.8(2) 3_566 . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C36 122.9(3) . 3_566 ?
C39 C40 C40 118.9(4) . 3_566 ?
C36 C40 C40 118.1(4) 3_566 3_566 ?
C1 N1 C30 124.0(3) . . ?
C1 N1 C2 112.4(3) . . ?
C30 N1 C2 123.5(3) . . ?
C3 N2 C29 121.6(3) . . ?
C3 N2 C2 112.3(3) . . ?
C29 N2 C2 124.9(3) . . ?
C1 N3 C5 122.6(3) . . ?
C1 N3 C4 112.3(3) . . ?
C5 N3 C4 124.1(3) . . ?
C3 N4 C6 121.0(3) . . ?
C3 N4 C4 111.8(3) . . ?
C6 N4 C4 123.0(3) . . ?
C7 N5 C8 111.4(2) . . ?
C7 N5 C5 120.3(3) . . ?
C8 N5 C5 122.0(3) . . ?
C9 N6 C6 123.0(3) . . ?
C9 N6 C8 112.3(3) . . ?
C6 N6 C8 123.1(2) . . ?
C7 N7 C10 112.2(3) . . ?
C7 N7 C11 123.1(3) . . ?
C10 N7 C11 124.6(2) . . ?
C9 N8 C12 121.5(3) . . ?
C9 N8 C10 112.5(2) . . ?
C12 N8 C10 124.4(3) . . ?
C13 N9 C11 122.2(3) . . ?
C13 N9 C14 112.1(3) . . ?
C11 N9 C14 124.9(3) . . ?
C15 N10 C14 112.7(3) . . ?
C15 N10 C12 122.9(3) . . ?
C14 N10 C12 124.5(3) . . ?
C13 N11 C16 112.5(3) . . ?
C13 N11 C17 122.8(3) . . ?
C16 N11 C17 124.7(3) . . ?
C15 N12 C16 112.5(3) . . ?
C15 N12 C18 121.7(3) . . ?
C16 N12 C18 125.3(3) . . ?
C19 N13 C17 122.6(3) . . ?
C19 N13 C20 112.2(3) . . ?
C17 N13 C20 124.0(2) . . ?
C21 N14 C18 124.0(3) . . ?
C21 N14 C20 112.7(3) . . ?
C18 N14 C20 123.1(3) . . ?
C19 N15 C23 123.3(3) . . ?
C19 N15 C22 112.4(3) . . ?
C23 N15 C22 124.0(3) . . ?
C21 N16 C22 112.5(3) . . ?
C21 N16 C24 123.2(3) . . ?
C22 N16 C24 124.1(3) . . ?
C25 N17 C23 122.5(3) . . ?
C25 N17 C26 112.1(3) . . ?
C23 N17 C26 125.4(3) . . ?
C27 N18 C24 122.3(3) . . ?
C27 N18 C26 113.0(3) . . ?
C24 N18 C26 124.6(3) . . ?
C25 N19 C28 112.6(3) . . ?
C25 N19 C30 121.4(3) . . ?
C28 N19 C30 124.7(3) . . ?
C27 N20 C29 122.7(3) . . ?
C27 N20 C28 112.7(3) . . ?
C29 N20 C28 124.4(3) . . ?

_refine_diff_density_max         0.870
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.075




####################################################################### 
# 
# 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_20140411ck_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2219389'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2023-01-24 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H58 N20 Na2 O25 S2'
_chemical_formula_weight         1329.12

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'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.469(5)
_cell_length_b                   15.956(5)
_cell_length_c                   27.061(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.919(5)
_cell_angle_gamma                90
_cell_volume                     5355(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2942
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      19.96

_exptl_crystal_description       lump
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             2456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.206
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29465
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.484
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9412
_reflns_number_gt                5369
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+7.2200P] 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         9412
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
Na1 Na 0.4573(3) 0.4661(2) 0.31148(13) 0.1487(12) Uani 1 1 d . . . . .
Na2 Na 0.3640(3) 0.4524(2) 0.13840(13) 0.1488(13) Uani 1 1 d . . . . .
O1 O 0.9537(3) 0.23284(19) 0.41788(11) 0.0499(8) Uani 1 1 d . . . . .
O2 O 0.9394(3) 0.18963(18) 0.30425(11) 0.0471(8) Uani 1 1 d . . . . .
O3 O 1.0011(2) 0.34957(18) 0.24770(11) 0.0477(8) Uani 1 1 d . . . . .
O4 O 1.0601(2) 0.49721(19) 0.32407(10) 0.0465(8) Uani 1 1 d . . . . .
O5 O 1.0272(3) 0.42597(19) 0.43206(11) 0.0500(8) Uani 1 1 d . . . . .
O6 O 0.4871(2) 0.3433(2) 0.39007(10) 0.0494(8) Uani 1 1 d . . . . .
O7 O 0.4763(3) 0.29868(19) 0.27795(10) 0.0482(8) Uani 1 1 d . . . . .
O8 O 0.5349(2) 0.46272(18) 0.21377(10) 0.0419(7) Uani 1 1 d . . . . .
O9 O 0.5918(2) 0.60721(18) 0.29555(10) 0.0448(8) Uani 1 1 d . . . . .
O10 O 0.5600(3) 0.5345(2) 0.40290(11) 0.0522(8) Uani 1 1 d . . . . .
O11 O 1.0159(3) 0.1188(2) 0.62654(11) 0.0731(11) Uani 1 1 d . . . . .
O12 O 0.8856(3) 0.2135(2) 0.58608(12) 0.0621(9) Uani 1 1 d . . . . .
O13 O 1.0659(3) 0.21135(19) 0.56245(12) 0.0654(10) Uani 1 1 d . . . . .
O14 O 0.5996(3) 0.2945(2) 0.06281(12) 0.0694(10) Uani 1 1 d . . . . .
O15 O 0.4241(3) 0.3210(2) 0.08712(12) 0.0664(10) Uani 1 1 d . . . . .
O16 O 0.4449(4) 0.2275(2) 0.01923(13) 0.0890(13) Uani 1 1 d . . . . .
O1W O 0.2423(3) 0.4888(2) 0.27218(14) 0.0739(11) Uani 1 1 d . . . . .
S1 S 0.98041(11) 0.16335(8) 0.58160(4) 0.0496(3) Uani 1 1 d . . . . .
S2 S 0.48520(12) 0.30004(8) 0.04670(4) 0.0526(3) Uani 1 1 d . . . . .
C1 C 0.8617(4) 0.2341(3) 0.42706(15) 0.0404(11) Uani 1 1 d . . . . .
C2 C 0.7085(4) 0.2661(3) 0.46581(14) 0.0406(11) Uani 1 1 d . . . . .
H2 H 0.6994 0.2487 0.4999 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5635(4) 0.3046(3) 0.40895(15) 0.0391(11) Uani 1 1 d . . . . .
C4 C 0.6828(4) 0.1938(3) 0.42829(14) 0.0404(11) Uani 1 1 d . . . . .
H4 H 0.6608 0.1430 0.4449 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7990(4) 0.1199(3) 0.36996(14) 0.0423(11) Uani 1 1 d . . . . .
H5A H 0.7567 0.0704 0.3758 0.051 Uiso 1 1 calc R U . . .
H5B H 0.8743 0.1036 0.3736 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5378(3) 0.1813(3) 0.35463(14) 0.0420(11) Uani 1 1 d . . . . .
H6A H 0.5366 0.1225 0.3637 0.050 Uiso 1 1 calc R U . . .
H6B H 0.4638 0.2009 0.3504 0.050 Uiso 1 1 calc R U . . .
C7 C 0.8453(4) 0.1792(2) 0.29100(15) 0.0379(10) Uani 1 1 d . . . . .
C8 C 0.6666(4) 0.1371(2) 0.29199(14) 0.0377(10) Uani 1 1 d . . . . .
H8 H 0.6456 0.0780 0.2900 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6832(4) 0.1734(3) 0.24012(14) 0.0399(11) Uani 1 1 d . . . . .
H9 H 0.6644 0.1324 0.2137 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5498(4) 0.2495(3) 0.27429(15) 0.0402(11) Uani 1 1 d . . . . .
C11 C 0.8498(4) 0.2307(3) 0.20546(15) 0.0434(11) Uani 1 1 d . . . . .
H11A H 0.8205 0.2073 0.1738 0.052 Uiso 1 1 calc R U . . .
H11B H 0.9258 0.2164 0.2104 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5862(4) 0.2930(3) 0.19082(14) 0.0404(11) Uani 1 1 d . . . . .
H12A H 0.5945 0.2575 0.1624 0.048 Uiso 1 1 calc R U . . .
H12B H 0.5114 0.3104 0.1889 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9185(4) 0.3717(3) 0.22409(14) 0.0364(10) Uani 1 1 d . . . . .
C14 C 0.7591(3) 0.3642(2) 0.17143(14) 0.0362(10) Uani 1 1 d . . . . .
H14 H 0.7573 0.3450 0.1370 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6221(3) 0.4432(3) 0.20080(13) 0.0331(10) Uani 1 1 d . . . . .
C16 C 0.7957(3) 0.4564(2) 0.17707(14) 0.0332(10) Uani 1 1 d . . . . .
H16 H 0.8137 0.4799 0.1455 0.040 Uiso 1 1 calc R U . . .
C17 C 0.9613(3) 0.5211(3) 0.22457(14) 0.0402(11) Uani 1 1 d . . . . .
H17A H 0.9560 0.5594 0.1966 0.048 Uiso 1 1 calc R U . . .
H17B H 1.0344 0.4996 0.2289 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7003(3) 0.5842(2) 0.20938(14) 0.0366(10) Uani 1 1 d . . . . .
H18A H 0.6256 0.6021 0.2072 0.044 Uiso 1 1 calc R U . . .
H18B H 0.7363 0.6179 0.1863 0.044 Uiso 1 1 calc R U . . .
C19 C 0.6884(4) 0.6150(2) 0.29724(15) 0.0372(10) Uani 1 1 d . . . . .
C20 C 0.8583(3) 0.6295(3) 0.26988(14) 0.0367(10) Uani 1 1 d . . . . .
H20 H 0.8726 0.6781 0.2494 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8637(3) 0.6531(3) 0.32556(14) 0.0381(10) Uani 1 1 d . . . . .
H21 H 0.8882 0.7110 0.3314 0.046 Uiso 1 1 calc R U . . .
C22 C 0.9873(3) 0.5465(3) 0.31480(15) 0.0358(10) Uani 1 1 d . . . . .
C23 C 0.9806(3) 0.5937(3) 0.40071(14) 0.0411(11) Uani 1 1 d . . . . .
H23A H 0.9809 0.6508 0.4130 0.049 Uiso 1 1 calc R U . . .
H23B H 1.0546 0.5740 0.4040 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7183(4) 0.6565(3) 0.38545(15) 0.0434(11) Uani 1 1 d . . . . .
H24A H 0.7579 0.7034 0.4012 0.052 Uiso 1 1 calc R U . . .
H24B H 0.6427 0.6719 0.3810 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6501(4) 0.5312(3) 0.42447(15) 0.0416(11) Uani 1 1 d . . . . .
C26 C 0.8249(4) 0.5692(3) 0.45284(15) 0.0414(11) Uani 1 1 d . . . . .
H26 H 0.8406 0.6170 0.4752 0.050 Uiso 1 1 calc R U . . .
C27 C 0.7931(3) 0.4909(3) 0.48152(14) 0.0400(11) Uani 1 1 d . . . . .
H27 H 0.7960 0.5017 0.5173 0.048 Uiso 1 1 calc R U . . .
C28 C 0.9477(4) 0.4616(3) 0.44270(15) 0.0417(11) Uani 1 1 d . . . . .
C29 C 0.8802(4) 0.3459(3) 0.49006(14) 0.0424(11) Uani 1 1 d . . . . .
H29A H 0.8564 0.3459 0.5231 0.051 Uiso 1 1 calc R U . . .
H29B H 0.9554 0.3291 0.4932 0.051 Uiso 1 1 calc R U . . .
C30 C 0.6174(4) 0.4077(3) 0.47433(15) 0.0472(12) Uani 1 1 d . . . . .
H30A H 0.6326 0.3983 0.5098 0.057 Uiso 1 1 calc R U . . .
H30B H 0.5425 0.4246 0.4680 0.057 Uiso 1 1 calc R U . . .
C31 C 0.9423(3) 0.0846(2) 0.53694(14) 0.0351(10) Uani 1 1 d . . . . .
C32 C 0.8354(4) 0.0749(3) 0.52297(15) 0.0414(11) Uani 1 1 d . . . . .
H32 H 0.7858 0.1095 0.5364 0.050 Uiso 1 1 calc R U . . .
C33 C 0.7991(4) 0.0132(3) 0.48839(16) 0.0438(11) Uani 1 1 d . . . . .
H33 H 0.7256 0.0070 0.4791 0.053 Uiso 1 1 calc R U . . .
C34 C 0.8697(4) -0.0374(3) 0.46840(15) 0.0411(11) Uani 1 1 d . . . . .
H34 H 0.8441 -0.0772 0.4450 0.049 Uiso 1 1 calc R U . . .
C35 C 1.0189(3) 0.0312(2) 0.51767(13) 0.0327(10) Uani 1 1 d . . . . .
C36 C 0.4678(3) 0.3859(3) 0.00483(14) 0.0399(11) Uani 1 1 d . . . . .
C37 C 0.4086(3) 0.3736(3) -0.03955(15) 0.0453(11) Uani 1 1 d . . . . .
H37 H 0.3808 0.3207 -0.0475 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3886(4) 0.4390(3) -0.07342(16) 0.0485(12) Uani 1 1 d . . . . .
H38 H 0.3478 0.4291 -0.1036 0.058 Uiso 1 1 calc R U . . .
C39 C 0.4278(3) 0.5164(3) -0.06298(14) 0.0421(11) Uani 1 1 d . . . . .
H39 H 0.4137 0.5591 -0.0861 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4900(3) 0.5336(3) -0.01744(13) 0.0360(10) Uani 1 1 d . . . . .
N1 N 0.8182(3) 0.2854(2) 0.46001(12) 0.0417(9) Uani 1 1 d . . . . .
N2 N 0.6325(3) 0.3301(2) 0.44851(12) 0.0414(9) Uani 1 1 d . . . . .
N3 N 0.7822(3) 0.1815(2) 0.40708(12) 0.0406(9) Uani 1 1 d . . . . .
N4 N 0.5957(3) 0.2274(2) 0.39491(12) 0.0413(9) Uani 1 1 d . . . . .
N5 N 0.7703(3) 0.1482(2) 0.31962(12) 0.0407(9) Uani 1 1 d . . . . .
N6 N 0.5824(3) 0.1886(2) 0.30796(12) 0.0406(9) Uani 1 1 d . . . . .
N7 N 0.7957(3) 0.1931(2) 0.24454(12) 0.0394(9) Uani 1 1 d . . . . .
N8 N 0.6115(3) 0.2445(2) 0.23583(11) 0.0356(8) Uani 1 1 d . . . . .
N9 N 0.8389(3) 0.3205(2) 0.20355(12) 0.0369(8) Uani 1 1 d . . . . .
N10 N 0.6525(3) 0.3657(2) 0.18809(11) 0.0337(8) Uani 1 1 d . . . . .
N11 N 0.8883(3) 0.4525(2) 0.21328(11) 0.0339(8) Uani 1 1 d . . . . .
N12 N 0.7037(3) 0.49746(19) 0.19444(11) 0.0334(8) Uani 1 1 d . . . . .
N13 N 0.9407(3) 0.5667(2) 0.26868(12) 0.0372(8) Uani 1 1 d . . . . .
N14 N 0.7499(3) 0.6000(2) 0.25910(11) 0.0349(8) Uani 1 1 d . . . . .
N15 N 0.9404(3) 0.5940(2) 0.34860(12) 0.0378(9) Uani 1 1 d . . . . .
N16 N 0.7553(3) 0.6420(2) 0.33727(12) 0.0385(9) Uani 1 1 d . . . . .
N17 N 0.9191(3) 0.5424(2) 0.43117(12) 0.0405(9) Uani 1 1 d . . . . .
N18 N 0.7313(3) 0.5848(2) 0.41796(12) 0.0402(9) Uani 1 1 d . . . . .
N19 N 0.8716(3) 0.4296(2) 0.47039(12) 0.0416(9) Uani 1 1 d . . . . .
N20 N 0.6845(3) 0.4743(2) 0.45990(13) 0.0446(9) Uani 1 1 d . . . . .
O2W O 0.2013(4) 0.3888(4) 0.18895(18) 0.145(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O1W 2.804(5) . ?
Na1 O7 2.839(5) . ?
Na1 O10 2.880(5) . ?
Na1 O9 2.867(5) . ?
Na1 O6 2.887(5) . ?
Na1 O8 2.908(5) . ?
Na2 O15 2.664(5) . ?
Na2 O2W 2.755(6) . ?
Na2 O8 2.799(4) . ?
O1 C1 1.199(5) . ?
O2 C7 1.203(5) . ?
O3 C13 1.207(5) . ?
O4 C22 1.208(5) . ?
O5 C28 1.202(5) . ?
O6 C3 1.204(5) . ?
O7 C10 1.219(5) . ?
O8 C15 1.216(5) . ?
O9 C19 1.207(5) . ?
O10 C25 1.213(5) . ?
O11 S1 1.439(3) . ?
O12 S1 1.443(3) . ?
O13 S1 1.451(3) . ?
O14 S2 1.450(4) . ?
O15 S2 1.435(3) . ?
O16 S2 1.438(4) . ?
S1 C31 1.774(4) . ?
S2 C36 1.777(4) . ?
C1 N3 1.368(5) . ?
C1 N1 1.363(5) . ?
C2 N1 1.426(5) . ?
C2 N2 1.438(5) . ?
C2 C4 1.548(6) . ?
C3 N4 1.362(5) . ?
C3 N2 1.365(5) . ?
C4 N4 1.442(5) . ?
C4 N3 1.431(5) . ?
C5 N3 1.437(5) . ?
C5 N5 1.444(5) . ?
C6 N6 1.436(5) . ?
C6 N4 1.445(5) . ?
C7 N7 1.361(5) . ?
C7 N5 1.367(5) . ?
C8 N6 1.434(5) . ?
C8 N5 1.436(5) . ?
C8 C9 1.552(5) . ?
C9 N8 1.441(5) . ?
C9 N7 1.430(5) . ?
C10 N8 1.359(5) . ?
C10 N6 1.365(5) . ?
C11 N7 1.442(5) . ?
C11 N9 1.439(5) . ?
C12 N10 1.431(5) . ?
C12 N8 1.450(5) . ?
C13 N9 1.359(5) . ?
C13 N11 1.367(5) . ?
C14 N10 1.447(5) . ?
C14 N9 1.434(5) . ?
C14 C16 1.543(5) . ?
C15 N10 1.348(5) . ?
C15 N12 1.361(5) . ?
C16 N11 1.436(5) . ?
C16 N12 1.441(5) . ?
C17 N11 1.436(5) . ?
C17 N13 1.444(5) . ?
C18 N12 1.444(5) . ?
C18 N14 1.444(5) . ?
C19 N14 1.369(5) . ?
C19 N16 1.366(5) . ?
C20 N14 1.432(5) . ?
C20 N13 1.438(5) . ?
C20 C21 1.548(5) . ?
C21 N15 1.438(5) . ?
C21 N16 1.431(5) . ?
C22 N13 1.360(5) . ?
C22 N15 1.365(5) . ?
C23 N15 1.447(5) . ?
C23 N17 1.438(5) . ?
C24 N18 1.443(5) . ?
C24 N16 1.446(5) . ?
C25 N18 1.351(5) . ?
C25 N20 1.357(5) . ?
C26 N17 1.431(5) . ?
C26 N18 1.444(5) . ?
C26 C27 1.544(6) . ?
C27 N20 1.443(5) . ?
C27 N19 1.439(5) . ?
C28 N19 1.367(6) . ?
C28 N17 1.366(5) . ?
C29 N19 1.437(5) . ?
C29 N1 1.436(5) . ?
C30 N2 1.444(5) . ?
C30 N20 1.432(5) . ?
C31 C32 1.356(6) . ?
C31 C35 1.419(5) . ?
C32 C33 1.401(6) . ?
C33 C34 1.347(6) . ?
C34 C35 1.405(6) 3_756 ?
C35 C34 1.405(6) 3_756 ?
C35 C35 1.426(7) 3_756 ?
C36 C37 1.358(5) . ?
C36 C40 1.416(6) 3_665 ?
C37 C38 1.394(6) . ?
C38 C39 1.346(6) . ?
C39 C40 1.414(5) . ?
C40 C36 1.416(6) 3_665 ?
C40 C40 1.433(8) 3_665 ?

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
O1W Na1 O7 96.21(15) . . ?
O1W Na1 O10 126.84(16) . . ?
O7 Na1 O10 125.93(15) . . ?
O1W Na1 O9 113.14(15) . . ?
O7 Na1 O9 128.43(16) . . ?
O10 Na1 O9 67.45(12) . . ?
O1W Na1 O6 114.34(16) . . ?
O7 Na1 O6 65.70(12) . . ?
O10 Na1 O6 67.20(12) . . ?
O9 Na1 O6 127.66(15) . . ?
O1W Na1 O8 92.99(14) . . ?
O7 Na1 O8 69.23(11) . . ?
O10 Na1 O8 128.89(16) . . ?
O9 Na1 O8 67.86(11) . . ?
O6 Na1 O8 128.89(15) . . ?
O15 Na2 O2W 103.27(19) . . ?
O15 Na2 O8 101.06(15) . . ?
O2W Na2 O8 101.78(17) . . ?
C3 O6 Na1 134.2(3) . . ?
C10 O7 Na1 136.1(3) . . ?
C15 O8 Na2 114.2(2) . . ?
C15 O8 Na1 131.1(3) . . ?
Na2 O8 Na1 111.35(14) . . ?
C19 O9 Na1 132.3(3) . . ?
C25 O10 Na1 134.8(3) . . ?
S2 O15 Na2 141.3(2) . . ?
O11 S1 O12 112.7(2) . . ?
O11 S1 O13 112.9(2) . . ?
O12 S1 O13 112.1(2) . . ?
O11 S1 C31 105.2(2) . . ?
O12 S1 C31 106.6(2) . . ?
O13 S1 C31 106.61(19) . . ?
O15 S2 O14 111.6(2) . . ?
O15 S2 O16 113.4(2) . . ?
O14 S2 O16 112.8(2) . . ?
O15 S2 C36 105.5(2) . . ?
O14 S2 C36 106.9(2) . . ?
O16 S2 C36 106.1(2) . . ?
O1 C1 N3 125.3(4) . . ?
O1 C1 N1 126.8(4) . . ?
N3 C1 N1 107.8(4) . . ?
N1 C2 N2 114.7(3) . . ?
N1 C2 C4 103.0(3) . . ?
N2 C2 C4 103.3(3) . . ?
O6 C3 N4 126.1(4) . . ?
O6 C3 N2 126.0(4) . . ?
N4 C3 N2 107.9(4) . . ?
N4 C4 N3 115.3(3) . . ?
N4 C4 C2 103.0(3) . . ?
N3 C4 C2 103.7(3) . . ?
N3 C5 N5 113.9(3) . . ?
N6 C6 N4 114.4(3) . . ?
O2 C7 N7 126.1(4) . . ?
O2 C7 N5 125.8(4) . . ?
N7 C7 N5 108.1(4) . . ?
N6 C8 N5 114.9(3) . . ?
N6 C8 C9 103.3(3) . . ?
N5 C8 C9 103.2(3) . . ?
N8 C9 N7 115.4(3) . . ?
N8 C9 C8 103.1(3) . . ?
N7 C9 C8 103.1(3) . . ?
O7 C10 N8 126.1(4) . . ?
O7 C10 N6 125.4(4) . . ?
N8 C10 N6 108.5(4) . . ?
N7 C11 N9 113.0(3) . . ?
N10 C12 N8 113.6(3) . . ?
O3 C13 N9 126.0(4) . . ?
O3 C13 N11 126.2(4) . . ?
N9 C13 N11 107.8(4) . . ?
N10 C14 N9 115.0(3) . . ?
N10 C14 C16 103.0(3) . . ?
N9 C14 C16 102.9(3) . . ?
O8 C15 N10 126.3(4) . . ?
O8 C15 N12 125.2(4) . . ?
N10 C15 N12 108.5(4) . . ?
N11 C16 N12 114.1(3) . . ?
N11 C16 C14 103.6(3) . . ?
N12 C16 C14 103.2(3) . . ?
N11 C17 N13 113.4(3) . . ?
N12 C18 N14 113.9(3) . . ?
O9 C19 N14 126.0(4) . . ?
O9 C19 N16 126.0(4) . . ?
N14 C19 N16 108.0(4) . . ?
N14 C20 N13 115.3(3) . . ?
N14 C20 C21 102.9(3) . . ?
N13 C20 C21 103.4(3) . . ?
N15 C21 N16 115.1(3) . . ?
N15 C21 C20 102.9(3) . . ?
N16 C21 C20 103.7(3) . . ?
O4 C22 N13 125.8(4) . . ?
O4 C22 N15 125.9(4) . . ?
N13 C22 N15 108.2(4) . . ?
N15 C23 N17 114.1(3) . . ?
N18 C24 N16 113.3(3) . . ?
O10 C25 N18 125.5(4) . . ?
O10 C25 N20 125.3(5) . . ?
N18 C25 N20 109.2(4) . . ?
N17 C26 N18 115.2(3) . . ?
N17 C26 C27 103.2(3) . . ?
N18 C26 C27 103.6(3) . . ?
N20 C27 N19 114.9(3) . . ?
N20 C27 C26 102.9(3) . . ?
N19 C27 C26 103.3(3) . . ?
O5 C28 N19 126.2(4) . . ?
O5 C28 N17 126.4(5) . . ?
N19 C28 N17 107.4(4) . . ?
N19 C29 N1 113.6(3) . . ?
N2 C30 N20 113.3(3) . . ?
C32 C31 C35 120.6(4) . . ?
C32 C31 S1 117.2(3) . . ?
C35 C31 S1 122.2(3) . . ?
C31 C32 C33 120.4(4) . . ?
C34 C33 C32 120.7(4) . . ?
C35 C34 C33 121.2(4) 3_756 . ?
C34 C35 C31 122.9(4) 3_756 . ?
C34 C35 C35 118.6(5) 3_756 3_756 ?
C31 C35 C35 118.5(5) . 3_756 ?
C37 C36 C40 119.9(4) . 3_665 ?
C37 C36 S2 118.2(4) . . ?
C40 C36 S2 121.8(3) 3_665 . ?
C36 C37 C38 121.2(4) . . ?
C39 C38 C37 120.8(4) . . ?
C38 C39 C40 121.0(4) . . ?
C39 C40 C36 122.9(4) . 3_665 ?
C39 C40 C40 118.1(5) . 3_665 ?
C36 C40 C40 119.0(4) 3_665 3_665 ?
C2 N1 C1 113.1(4) . . ?
C2 N1 C29 123.3(4) . . ?
C1 N1 C29 123.1(4) . . ?
C3 N2 C30 122.1(4) . . ?
C3 N2 C2 112.7(4) . . ?
C30 N2 C2 124.5(3) . . ?
C1 N3 C5 123.0(4) . . ?
C1 N3 C4 112.3(4) . . ?
C5 N3 C4 124.7(4) . . ?
C3 N4 C4 112.7(3) . . ?
C3 N4 C6 122.1(4) . . ?
C4 N4 C6 124.7(4) . . ?
C7 N5 C5 122.0(4) . . ?
C7 N5 C8 112.4(3) . . ?
C5 N5 C8 125.1(4) . . ?
C10 N6 C6 122.0(4) . . ?
C10 N6 C8 112.5(3) . . ?
C6 N6 C8 125.5(3) . . ?
C7 N7 C11 122.9(4) . . ?
C7 N7 C9 112.9(3) . . ?
C11 N7 C9 124.0(3) . . ?
C10 N8 C12 121.4(4) . . ?
C10 N8 C9 112.3(3) . . ?
C12 N8 C9 124.6(3) . . ?
C13 N9 C14 112.8(3) . . ?
C13 N9 C11 121.4(4) . . ?
C14 N9 C11 124.3(3) . . ?
C15 N10 C14 112.7(3) . . ?
C15 N10 C12 123.5(4) . . ?
C14 N10 C12 123.8(3) . . ?
C13 N11 C16 111.8(3) . . ?
C13 N11 C17 121.2(3) . . ?
C16 N11 C17 124.0(3) . . ?
C15 N12 C18 122.0(3) . . ?
C15 N12 C16 112.5(3) . . ?
C18 N12 C16 125.1(3) . . ?
C22 N13 C20 112.5(3) . . ?
C22 N13 C17 123.0(4) . . ?
C20 N13 C17 124.0(3) . . ?
C19 N14 C20 112.3(3) . . ?
C19 N14 C18 120.9(3) . . ?
C20 N14 C18 123.5(3) . . ?
C22 N15 C21 112.6(3) . . ?
C22 N15 C23 121.5(3) . . ?
C21 N15 C23 124.9(3) . . ?
C19 N16 C24 122.7(4) . . ?
C19 N16 C21 112.2(3) . . ?
C24 N16 C21 125.2(3) . . ?
C28 N17 C26 113.2(4) . . ?
C28 N17 C23 121.8(4) . . ?
C26 N17 C23 125.0(4) . . ?
C25 N18 C24 122.9(4) . . ?
C25 N18 C26 111.8(4) . . ?
C24 N18 C26 124.6(4) . . ?
C28 N19 C29 121.4(4) . . ?
C28 N19 C27 112.7(4) . . ?
C29 N19 C27 125.5(4) . . ?
C25 N20 C27 112.2(4) . . ?
C25 N20 C30 122.6(4) . . ?
C27 N20 C30 125.2(4) . . ?

_refine_diff_density_max         0.741
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.062




####################################################################### 
# 
# 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_mo_20140306ckrb_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2219391'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2023-01-24 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 N20 O24 Rb2 S2'
_chemical_formula_weight         1432.03

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.449(5)
_cell_length_b                   16.143(5)
_cell_length_c                   26.916(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.226(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5387(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8967
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.50

_exptl_crystal_description       lump
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             2728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.989
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37042
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.473
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9460
_reflns_number_gt                7174
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+59.3300P] 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         9460
_refine_ls_number_parameters     757
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2034
_refine_ls_wR_factor_gt          0.1904
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.031
_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
Rb1 Rb 0.54801(9) 0.96543(7) 0.68459(4) 0.0715(3) Uani 1 1 d . . . . .
Rb2 Rb -0.09017(7) 0.82703(5) 0.64905(4) 0.0561(3) Uani 1 1 d . . . . .
O1 O 0.4133(4) 1.1066(3) 0.70252(18) 0.0368(11) Uani 1 1 d . U . . .
O2 O 0.4681(3) 0.9647(3) 0.78484(17) 0.0319(10) Uani 1 1 d . U . . .
O3 O 0.5244(4) 0.8006(3) 0.72140(17) 0.0355(11) Uani 1 1 d . U . . .
O4 O 0.5170(4) 0.8431(3) 0.60774(18) 0.0389(11) Uani 1 1 d . U . . .
O5 O 0.4465(4) 1.0335(3) 0.59397(19) 0.0429(12) Uani 1 1 d . U . . .
O6 O -0.0007(4) 0.8555(3) 0.75126(19) 0.0399(11) Uani 1 1 d . U . . .
O7 O 0.0585(4) 0.6940(3) 0.69593(18) 0.0344(11) Uani 1 1 d . U . . .
O8 O 0.0456(4) 0.7358(3) 0.58256(19) 0.0384(11) Uani 1 1 d . U . . .
O9 O -0.0253(4) 0.9286(3) 0.56777(19) 0.0407(12) Uani 1 1 d . U . . .
O10 O -0.0608(4) 1.0014(3) 0.67523(18) 0.0373(11) Uani 1 1 d . U . . .
O11 O 0.4290(6) 0.2318(4) 0.5187(2) 0.0646(17) Uani 1 1 d . U . . .
O12 O 0.5888(5) 0.2915(4) 0.5619(2) 0.0529(14) Uani 1 1 d . U . . .
O13 O 0.4150(5) 0.3256(3) 0.5870(2) 0.0518(14) Uani 1 1 d . U . . .
O14 O 1.1202(4) 0.7857(3) 0.9167(2) 0.0423(12) Uani 1 1 d . U . . .
O15 O 0.9383(4) 0.7868(3) 0.9407(2) 0.0485(14) Uani 1 1 d . U . . .
O16 O 0.9871(5) 0.8764(4) 0.87492(19) 0.0529(14) Uani 1 1 d . U . . .
O1W O 0.7598(5) 0.9937(4) 0.7328(3) 0.0636(18) Uani 1 1 d . . . . .
O2W O -0.2795(8) 0.8681(9) 0.5734(5) 0.164(5) Uani 1 1 d . U . . .
O3W O -0.2508(5) 0.7920(4) 0.7205(3) 0.0717(19) Uani 1 1 d . U . . .
O4W O -0.1359(6) 0.6377(5) 0.6122(3) 0.080(2) Uani 1 1 d . U . . .
S1 S 0.47519(16) 0.30167(11) 0.54615(7) 0.0376(4) Uani 1 1 d . . . . .
S2 S 1.02377(15) 0.83431(11) 0.92071(6) 0.0330(4) Uani 1 1 d . . . . .
C1 C 0.3160(6) 1.1155(4) 0.7006(2) 0.0287(15) Uani 1 1 d . . . . .
C2 C 0.1395(6) 1.1537(4) 0.6727(3) 0.0320(15) Uani 1 1 d . . . . .
H2 H 0.1162 1.2111 0.6667 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1444(5) 1.1315(4) 0.7288(2) 0.0268(14) Uani 1 1 d . . . . .
H3 H 0.1303 1.1799 0.7492 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0146(5) 1.0500(4) 0.6843(3) 0.0302(15) Uani 1 1 d . . . . .
C5 C 0.3025(5) 1.0867(4) 0.7897(2) 0.0270(14) Uani 1 1 d . . . . .
H5A H 0.2661 1.1205 0.8128 0.032 Uiso 1 1 calc R U . . .
H5B H 0.3774 1.1040 0.7917 0.032 Uiso 1 1 calc R U . . .
C6 C 0.0397(5) 1.0257(4) 0.7751(2) 0.0300(15) Uani 1 1 d . . . . .
H6A H -0.0339 1.0054 0.7713 0.036 Uiso 1 1 calc R U . . .
H6B H 0.0458 1.0641 0.8029 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3795(5) 0.9459(4) 0.7983(2) 0.0233(13) Uani 1 1 d . . . . .
C8 C 0.2046(5) 0.9609(4) 0.8226(2) 0.0233(13) Uani 1 1 d . . . . .
H8 H 0.1868 0.9845 0.8543 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2403(5) 0.8688(4) 0.8285(2) 0.0233(13) Uani 1 1 d . . . . .
H9 H 0.2405 0.8501 0.8631 0.028 Uiso 1 1 calc R U . . .
C10 C 0.0814(5) 0.8766(4) 0.7751(2) 0.0289(15) Uani 1 1 d . . . . .
C11 C 0.4135(5) 0.7961(4) 0.8092(2) 0.0293(14) Uani 1 1 d . . . . .
H11A H 0.4039 0.7611 0.8377 0.035 Uiso 1 1 calc R U . . .
H11B H 0.4888 0.8121 0.8110 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1478(6) 0.7367(4) 0.7948(3) 0.0325(15) Uani 1 1 d . . . . .
H12A H 0.1755 0.7139 0.8268 0.039 Uiso 1 1 calc R U . . .
H12B H 0.0716 0.7237 0.7899 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4508(5) 0.7527(4) 0.7252(2) 0.0282(14) Uani 1 1 d . . . . .
C14 C 0.3161(5) 0.6775(4) 0.7604(2) 0.0269(14) Uani 1 1 d . . . . .
H14 H 0.3348 0.6372 0.7870 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3326(5) 0.6417(4) 0.7082(2) 0.0284(14) Uani 1 1 d . . . . .
H15 H 0.3529 0.5831 0.7104 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1522(5) 0.6834(4) 0.7092(2) 0.0274(14) Uani 1 1 d . . . . .
C17 C 0.4628(5) 0.6838(4) 0.6447(2) 0.0323(15) Uani 1 1 d . . . . .
H17A H 0.5371 0.7026 0.6484 0.039 Uiso 1 1 calc R U . . .
H17B H 0.4633 0.6256 0.6356 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2009(6) 0.6228(4) 0.6303(2) 0.0311(15) Uani 1 1 d . . . . .
H18A H 0.2437 0.5739 0.6249 0.037 Uiso 1 1 calc R U . . .
H18B H 0.1256 0.6064 0.6269 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4393(5) 0.8053(4) 0.5891(2) 0.0310(15) Uani 1 1 d . . . . .
C20 C 0.3185(5) 0.6956(4) 0.5711(2) 0.0300(15) Uani 1 1 d . . . . .
H20 H 0.3413 0.6454 0.5545 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2934(5) 0.7667(4) 0.5331(2) 0.0304(15) Uani 1 1 d . . . . .
H21 H 0.3017 0.7488 0.4989 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1392(5) 0.7357(4) 0.5728(2) 0.0290(14) Uani 1 1 d . . . . .
C23 C 0.3866(6) 0.9063(5) 0.5229(3) 0.0369(17) Uani 1 1 d . . . . .
H23A H 0.3711 0.8964 0.4875 0.044 Uiso 1 1 calc R U . . .
H23B H 0.4617 0.9226 0.5287 0.044 Uiso 1 1 calc R U . . .
C24 C 0.1217(6) 0.8469(4) 0.5087(2) 0.0335(16) Uani 1 1 d . . . . .
H24A H 0.0464 0.8307 0.5054 0.040 Uiso 1 1 calc R U . . .
H24B H 0.1473 0.8462 0.4758 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3557(6) 1.0306(5) 0.5726(3) 0.0350(16) Uani 1 1 d . . . . .
C26 C 0.2109(6) 0.9900(4) 0.5164(2) 0.0324(15) Uani 1 1 d . . . . .
H26 H 0.2081 0.9996 0.4804 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1794(6) 1.0692(4) 0.5444(2) 0.0328(15) Uani 1 1 d . . . . .
H27 H 0.1644 1.1160 0.5217 0.039 Uiso 1 1 calc R U . . .
C28 C 0.0558(5) 0.9634(4) 0.5563(2) 0.0290(15) Uani 1 1 d . . . . .
C29 C 0.2863(6) 1.1554(4) 0.6120(3) 0.0370(17) Uani 1 1 d . . . . .
H29A H 0.3619 1.1706 0.6161 0.044 Uiso 1 1 calc R U . . .
H29B H 0.2467 1.2016 0.5962 0.044 Uiso 1 1 calc R U . . .
C30 C 0.0220(5) 1.0953(4) 0.5979(2) 0.0316(15) Uani 1 1 d . . . . .
H30A H -0.0523 1.0765 0.5948 0.038 Uiso 1 1 calc R U . . .
H30B H 0.0229 1.1515 0.5852 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4644(5) 0.3877(4) 0.5038(2) 0.0296(14) Uani 1 1 d . . . . .
C32 C 0.4070(6) 0.3764(5) 0.4589(3) 0.0351(16) Uani 1 1 d . . . . .
H32 H 0.3790 0.3243 0.4504 0.042 Uiso 1 1 calc R U . . .
C33 C 0.5084(5) 0.4667(4) 0.5174(2) 0.0258(13) Uani 1 1 d . . . . .
C34 C 0.5698(5) 0.4821(5) 0.5639(2) 0.0324(15) Uani 1 1 d . . . . .
H34 H 0.5818 0.4394 0.5869 0.039 Uiso 1 1 calc R U . . .
C35 C 0.6106(5) 0.5581(5) 0.5747(2) 0.0343(16) Uani 1 1 d . . . . .
H35 H 0.6510 0.5670 0.6050 0.041 Uiso 1 1 calc R U . . .
C36 C 1.0612(5) 0.9150(4) 0.9645(2) 0.0241(13) Uani 1 1 d . . . . .
C37 C 0.9821(5) 0.9686(4) 0.9830(2) 0.0228(13) Uani 1 1 d . . . . .
C38 C 0.8690(5) 0.9613(4) 0.9686(3) 0.0300(15) Uani 1 1 d . . . . .
H38 H 0.8445 0.9206 0.9459 0.036 Uiso 1 1 calc R U . . .
C39 C 0.7979(5) 1.0120(4) 0.9875(3) 0.0307(15) Uani 1 1 d . . . . .
H39 H 0.7247 1.0056 0.9779 0.037 Uiso 1 1 calc R U . . .
C40 C 0.8324(5) 1.0749(4) 1.0214(2) 0.0301(15) Uani 1 1 d . . . . .
H40 H 0.7820 1.1095 1.0342 0.036 Uiso 1 1 calc R U . . .
N1 N 0.2491(5) 1.1416(3) 0.6607(2) 0.0318(13) Uani 1 1 d . . . . .
N2 N 0.2537(4) 1.1015(3) 0.73952(19) 0.0270(12) Uani 1 1 d . . . . .
N3 N 0.0615(4) 1.0959(3) 0.6499(2) 0.0303(12) Uani 1 1 d . . . . .
N4 N 0.0609(4) 1.0693(3) 0.7306(2) 0.0285(12) Uani 1 1 d . . . . .
N5 N 0.2979(4) 1.0006(3) 0.80495(19) 0.0232(11) Uani 1 1 d . . . . .
N6 N 0.3484(4) 0.8697(3) 0.81223(19) 0.0255(11) Uani 1 1 d . . . . .
N7 N 0.1112(4) 0.9569(3) 0.7868(2) 0.0276(12) Uani 1 1 d . . . . .
N8 N 0.1606(4) 0.8259(3) 0.79628(19) 0.0261(12) Uani 1 1 d . . . . .
N9 N 0.3875(4) 0.7488(3) 0.76412(19) 0.0266(12) Uani 1 1 d . . . . .
N10 N 0.4189(4) 0.6914(3) 0.6921(2) 0.0299(12) Uani 1 1 d . . . . .
N11 N 0.2024(4) 0.6974(3) 0.7560(2) 0.0287(12) Uani 1 1 d . . . . .
N12 N 0.2284(4) 0.6526(3) 0.6805(2) 0.0287(12) Uani 1 1 d . . . . .
N13 N 0.4054(4) 0.7294(3) 0.6045(2) 0.0298(12) Uani 1 1 d . . . . .
N14 N 0.3711(5) 0.8301(4) 0.5494(2) 0.0329(13) Uani 1 1 d . . . . .
N15 N 0.2182(4) 0.6830(3) 0.5922(2) 0.0299(12) Uani 1 1 d . . . . .
N16 N 0.1826(4) 0.7872(3) 0.5399(2) 0.0299(12) Uani 1 1 d . . . . .
N17 N 0.3201(5) 0.9738(4) 0.5373(2) 0.0337(13) Uani 1 1 d . . . . .
N18 N 0.2735(5) 1.0842(4) 0.5794(2) 0.0342(13) Uani 1 1 d . . . . .
N19 N 0.1303(5) 0.9305(4) 0.5283(2) 0.0336(13) Uani 1 1 d . . . . .
N20 N 0.0836(5) 1.0433(4) 0.5676(2) 0.0333(13) 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
Rb1 O1W 2.868(6) . ?
Rb1 O4 2.860(5) . ?
Rb1 O5 2.863(5) . ?
Rb1 O3 2.863(5) . ?
Rb1 O1 2.895(5) . ?
Rb1 O2 2.960(5) . ?
Rb1 Rb2 5.194(2) 1_655 ?
Rb2 O6 2.909(5) . ?
Rb2 O9 2.906(5) . ?
Rb2 O10 2.917(5) . ?
Rb2 O3W 2.953(7) . ?
Rb2 O8 2.963(5) . ?
Rb2 O2W 3.045(12) . ?
Rb2 O7 3.034(5) . ?
Rb2 O4W 3.247(8) . ?
Rb2 Rb1 5.194(2) 1_455 ?
O1 C1 1.217(8) . ?
O2 C7 1.229(7) . ?
O3 C13 1.210(8) . ?
O4 C19 1.214(8) . ?
O5 C25 1.222(8) . ?
O6 C10 1.204(8) . ?
O7 C16 1.201(8) . ?
O8 C22 1.218(8) . ?
O9 C28 1.220(8) . ?
O10 C4 1.231(8) . ?
O11 S1 1.439(6) . ?
O12 S1 1.449(6) . ?
O13 S1 1.438(6) . ?
O14 S2 1.447(5) . ?
O15 S2 1.455(5) . ?
O16 S2 1.445(6) . ?
S1 C31 1.793(7) . ?
S2 C36 1.789(6) . ?
C1 N1 1.366(8) . ?
C1 N2 1.377(9) . ?
C2 N3 1.442(8) . ?
C2 N1 1.444(9) . ?
C2 C3 1.548(9) . ?
C3 N4 1.448(8) . ?
C3 N2 1.449(8) . ?
C4 N4 1.360(8) . ?
C4 N3 1.358(9) . ?
C5 N2 1.449(8) . ?
C5 N5 1.451(8) . ?
C6 N4 1.435(9) . ?
C6 N7 1.439(8) . ?
C7 N5 1.371(8) . ?
C7 N6 1.353(8) . ?
C8 N7 1.443(8) . ?
C8 N5 1.443(8) . ?
C8 C9 1.557(8) . ?
C9 N8 1.435(8) . ?
C9 N6 1.452(8) . ?
C10 N8 1.366(9) . ?
C10 N7 1.378(8) . ?
C11 N6 1.445(8) . ?
C11 N9 1.444(8) . ?
C12 N11 1.444(8) . ?
C12 N8 1.449(8) . ?
C13 N9 1.369(8) . ?
C13 N10 1.366(9) . ?
C14 N11 1.446(8) . ?
C14 N9 1.452(8) . ?
C14 C15 1.549(9) . ?
C15 N10 1.439(9) . ?
C15 N12 1.447(8) . ?
C16 N11 1.372(9) . ?
C16 N12 1.370(8) . ?
C17 N13 1.444(8) . ?
C17 N10 1.437(8) . ?
C18 N15 1.444(9) . ?
C18 N12 1.446(8) . ?
C19 N13 1.373(9) . ?
C19 N14 1.361(9) . ?
C20 N15 1.432(8) . ?
C20 N13 1.449(8) . ?
C20 C21 1.548(9) . ?
C21 N14 1.448(9) . ?
C21 N16 1.447(9) . ?
C22 N15 1.367(8) . ?
C22 N16 1.361(9) . ?
C23 N14 1.444(9) . ?
C23 N17 1.441(9) . ?
C24 N16 1.446(8) . ?
C24 N19 1.448(9) . ?
C25 N18 1.365(10) . ?
C25 N17 1.365(9) . ?
C26 N17 1.447(9) . ?
C26 N19 1.446(9) . ?
C26 C27 1.554(10) . ?
C27 N20 1.456(9) . ?
C27 N18 1.454(9) . ?
C28 N19 1.356(9) . ?
C28 N20 1.363(9) . ?
C29 N1 1.446(9) . ?
C29 N18 1.445(9) . ?
C30 N20 1.439(9) . ?
C30 N3 1.441(8) . ?
C31 C32 1.361(9) . ?
C31 C33 1.423(10) . ?
C32 C35 1.395(10) 3_666 ?
C33 C34 1.428(9) . ?
C33 C33 1.427(13) 3_666 ?
C34 C35 1.350(10) . ?
C35 C32 1.395(10) 3_666 ?
C36 C40 1.355(9) 3_777 ?
C36 C37 1.433(9) . ?
C37 C38 1.430(9) . ?
C37 C37 1.413(12) 3_777 ?
C38 C39 1.339(9) . ?
C39 C40 1.406(10) . ?
C40 C36 1.355(9) 3_777 ?

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
O1W Rb1 O4 119.69(16) . . ?
O1W Rb1 O5 129.86(18) . . ?
O4 Rb1 O5 68.21(15) . . ?
O1W Rb1 O3 96.36(16) . . ?
O4 Rb1 O3 66.27(14) . . ?
O5 Rb1 O3 126.89(14) . . ?
O1W Rb1 O1 108.77(16) . . ?
O4 Rb1 O1 128.44(14) . . ?
O5 Rb1 O1 67.81(15) . . ?
O3 Rb1 O1 126.44(14) . . ?
O1W Rb1 O2 87.69(17) . . ?
O4 Rb1 O2 128.47(14) . . ?
O5 Rb1 O2 128.27(15) . . ?
O3 Rb1 O2 68.11(13) . . ?
O1 Rb1 O2 66.62(13) . . ?
O1W Rb1 Rb2 51.30(13) . 1_655 ?
O4 Rb1 Rb2 68.42(10) . 1_655 ?
O5 Rb1 Rb2 109.34(11) . 1_655 ?
O3 Rb1 Rb2 77.43(10) . 1_655 ?
O1 Rb1 Rb2 153.41(10) . 1_655 ?
O2 Rb1 Rb2 122.37(9) . 1_655 ?
O6 Rb2 O9 120.94(15) . . ?
O6 Rb2 O10 65.82(14) . . ?
O9 Rb2 O10 66.44(14) . . ?
O6 Rb2 O3W 68.76(18) . . ?
O9 Rb2 O3W 148.14(17) . . ?
O10 Rb2 O3W 96.01(16) . . ?
O6 Rb2 O8 117.34(14) . . ?
O9 Rb2 O8 67.23(14) . . ?
O10 Rb2 O8 124.05(14) . . ?
O3W Rb2 O8 139.08(16) . . ?
O6 Rb2 O2W 143.6(3) . . ?
O9 Rb2 O2W 68.0(2) . . ?
O10 Rb2 O2W 91.4(3) . . ?
O3W Rb2 O2W 87.1(3) . . ?
O8 Rb2 O2W 98.8(3) . . ?
O6 Rb2 O7 63.38(14) . . ?
O9 Rb2 O7 120.78(14) . . ?
O10 Rb2 O7 121.64(13) . . ?
O3W Rb2 O7 90.99(16) . . ?
O8 Rb2 O7 62.57(13) . . ?
O2W Rb2 O7 147.0(3) . . ?
O6 Rb2 O4W 118.59(17) . . ?
O9 Rb2 O4W 110.73(16) . . ?
O10 Rb2 O4W 175.36(17) . . ?
O3W Rb2 O4W 84.76(18) . . ?
O8 Rb2 O4W 56.04(16) . . ?
O2W Rb2 O4W 84.1(3) . . ?
O7 Rb2 O4W 62.86(16) . . ?
O6 Rb2 Rb1 91.24(10) . 1_455 ?
O9 Rb2 Rb1 101.59(11) . 1_455 ?
O10 Rb2 Rb1 68.41(10) . 1_455 ?
O3W Rb2 Rb1 46.55(13) . 1_455 ?
O8 Rb2 Rb1 151.28(10) . 1_455 ?
O2W Rb2 Rb1 53.0(3) . 1_455 ?
O7 Rb2 Rb1 137.24(9) . 1_455 ?
O4W Rb2 Rb1 109.29(13) . 1_455 ?
C1 O1 Rb1 132.5(4) . . ?
C7 O2 Rb1 130.9(4) . . ?
C13 O3 Rb1 136.5(4) . . ?
C19 O4 Rb1 134.2(4) . . ?
C25 O5 Rb1 134.8(4) . . ?
C10 O6 Rb2 141.3(5) . . ?
C16 O7 Rb2 139.8(4) . . ?
C22 O8 Rb2 137.8(4) . . ?
C28 O9 Rb2 138.1(4) . . ?
C4 O10 Rb2 137.7(4) . . ?
O13 S1 O11 113.1(4) . . ?
O13 S1 O12 111.7(4) . . ?
O11 S1 O12 113.3(4) . . ?
O13 S1 C31 105.3(3) . . ?
O11 S1 C31 106.1(3) . . ?
O12 S1 C31 106.8(3) . . ?
O14 S2 O16 113.0(3) . . ?
O14 S2 O15 112.5(3) . . ?
O16 S2 O15 112.3(4) . . ?
O14 S2 C36 106.0(3) . . ?
O16 S2 C36 105.2(3) . . ?
O15 S2 C36 107.2(3) . . ?
O1 C1 N1 127.0(6) . . ?
O1 C1 N2 125.2(6) . . ?
N1 C1 N2 107.7(6) . . ?
N3 C2 N1 115.5(6) . . ?
N3 C2 C3 103.3(5) . . ?
N1 C2 C3 103.5(5) . . ?
N4 C3 N2 115.2(5) . . ?
N4 C3 C2 103.2(5) . . ?
N2 C3 C2 103.0(5) . . ?
O10 C4 N4 125.4(7) . . ?
O10 C4 N3 125.4(6) . . ?
N4 C4 N3 109.1(6) . . ?
N2 C5 N5 113.4(5) . . ?
N4 C6 N7 113.8(5) . . ?
O2 C7 N5 125.1(6) . . ?
O2 C7 N6 126.4(6) . . ?
N5 C7 N6 108.4(5) . . ?
N7 C8 N5 115.1(5) . . ?
N7 C8 C9 103.4(5) . . ?
N5 C8 C9 103.1(5) . . ?
N8 C9 N6 115.5(5) . . ?
N8 C9 C8 102.9(5) . . ?
N6 C9 C8 102.9(5) . . ?
O6 C10 N8 126.8(6) . . ?
O6 C10 N7 125.9(6) . . ?
N8 C10 N7 107.4(5) . . ?
N6 C11 N9 113.5(5) . . ?
N11 C12 N8 113.5(5) . . ?
O3 C13 N9 125.9(6) . . ?
O3 C13 N10 125.9(6) . . ?
N9 C13 N10 108.3(6) . . ?
N11 C14 N9 114.7(5) . . ?
N11 C14 C15 102.6(5) . . ?
N9 C14 C15 103.2(5) . . ?
N10 C15 N12 115.8(5) . . ?
N10 C15 C14 103.3(5) . . ?
N12 C15 C14 103.6(5) . . ?
O7 C16 N11 126.7(6) . . ?
O7 C16 N12 126.0(6) . . ?
N11 C16 N12 107.3(6) . . ?
N13 C17 N10 114.7(5) . . ?
N15 C18 N12 113.7(5) . . ?
O4 C19 N13 125.4(6) . . ?
O4 C19 N14 126.4(7) . . ?
N13 C19 N14 108.2(6) . . ?
N15 C20 N13 115.8(5) . . ?
N15 C20 C21 103.7(5) . . ?
N13 C20 C21 103.0(5) . . ?
N14 C21 N16 114.7(5) . . ?
N14 C21 C20 103.6(5) . . ?
N16 C21 C20 102.9(5) . . ?
O8 C22 N15 126.0(6) . . ?
O8 C22 N16 125.7(6) . . ?
N15 C22 N16 108.3(6) . . ?
N14 C23 N17 113.9(5) . . ?
N16 C24 N19 113.1(5) . . ?
O5 C25 N18 125.8(7) . . ?
O5 C25 N17 125.5(7) . . ?
N18 C25 N17 108.7(6) . . ?
N17 C26 N19 116.1(6) . . ?
N17 C26 C27 103.3(5) . . ?
N19 C26 C27 103.2(5) . . ?
N20 C27 N18 114.5(5) . . ?
N20 C27 C26 102.9(5) . . ?
N18 C27 C26 103.1(6) . . ?
O9 C28 N19 125.7(6) . . ?
O9 C28 N20 125.5(7) . . ?
N19 C28 N20 108.8(6) . . ?
N1 C29 N18 113.7(5) . . ?
N20 C30 N3 113.7(5) . . ?
C32 C31 C33 120.5(6) . . ?
C32 C31 S1 117.7(6) . . ?
C33 C31 S1 121.8(5) . . ?
C31 C32 C35 120.9(7) . 3_666 ?
C31 C33 C34 122.9(6) . . ?
C31 C33 C33 118.5(7) . 3_666 ?
C34 C33 C33 118.6(8) . 3_666 ?
C35 C34 C33 120.5(6) . . ?
C34 C35 C32 121.0(6) . 3_666 ?
C40 C36 C37 121.0(6) 3_777 . ?
C40 C36 S2 117.5(5) 3_777 . ?
C37 C36 S2 121.5(5) . . ?
C38 C37 C36 123.2(6) . . ?
C38 C37 C37 118.6(7) . 3_777 ?
C36 C37 C37 118.2(7) . 3_777 ?
C39 C38 C37 121.1(6) . . ?
C38 C39 C40 121.0(6) . . ?
C36 C40 C39 120.1(6) 3_777 . ?
C1 N1 C29 122.6(6) . . ?
C1 N1 C2 112.7(6) . . ?
C29 N1 C2 124.7(6) . . ?
C1 N2 C3 112.2(5) . . ?
C1 N2 C5 121.2(5) . . ?
C3 N2 C5 123.2(5) . . ?
C4 N3 C2 112.2(5) . . ?
C4 N3 C30 121.9(6) . . ?
C2 N3 C30 125.0(6) . . ?
C4 N4 C3 111.9(5) . . ?
C4 N4 C6 123.9(6) . . ?
C3 N4 C6 123.7(5) . . ?
C7 N5 C5 122.1(5) . . ?
C7 N5 C8 112.6(5) . . ?
C5 N5 C8 124.9(5) . . ?
C7 N6 C11 123.7(5) . . ?
C7 N6 C9 112.9(5) . . ?
C11 N6 C9 123.3(5) . . ?
C10 N7 C8 112.3(5) . . ?
C10 N7 C6 121.8(5) . . ?
C8 N7 C6 123.8(5) . . ?
C10 N8 C9 113.4(5) . . ?
C10 N8 C12 120.7(6) . . ?
C9 N8 C12 124.3(5) . . ?
C13 N9 C14 112.0(5) . . ?
C13 N9 C11 121.3(6) . . ?
C14 N9 C11 124.4(5) . . ?
C13 N10 C15 112.8(5) . . ?
C13 N10 C17 122.0(6) . . ?
C15 N10 C17 125.1(6) . . ?
C16 N11 C12 122.2(6) . . ?
C16 N11 C14 113.5(5) . . ?
C12 N11 C14 124.0(5) . . ?
C16 N12 C15 112.8(5) . . ?
C16 N12 C18 122.1(6) . . ?
C15 N12 C18 124.5(5) . . ?
C19 N13 C17 122.5(6) . . ?
C19 N13 C20 112.4(5) . . ?
C17 N13 C20 124.4(6) . . ?
C19 N14 C23 122.4(6) . . ?
C19 N14 C21 112.3(6) . . ?
C23 N14 C21 124.6(5) . . ?
C22 N15 C18 122.8(6) . . ?
C22 N15 C20 112.5(5) . . ?
C18 N15 C20 124.7(5) . . ?
C22 N16 C24 124.5(6) . . ?
C22 N16 C21 112.4(5) . . ?
C24 N16 C21 122.3(6) . . ?
C25 N17 C26 112.5(6) . . ?
C25 N17 C23 122.5(6) . . ?
C26 N17 C23 125.0(6) . . ?
C25 N18 C29 122.9(6) . . ?
C25 N18 C27 112.2(6) . . ?
C29 N18 C27 124.2(6) . . ?
C28 N19 C26 112.7(6) . . ?
C28 N19 C24 122.4(6) . . ?
C26 N19 C24 124.6(6) . . ?
C28 N20 C30 122.7(6) . . ?
C28 N20 C27 112.2(6) . . ?
C30 N20 C27 125.0(6) . . ?

_refine_diff_density_max         1.193
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.141




####################################################################### 
# 
# 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_mo_20140306ckcs_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2219392'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2023-01-24 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 Cs K N20 O24 S2'
_chemical_formula_weight         1433.09

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.681(5)
_cell_length_b                   16.214(5)
_cell_length_c                   27.109(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 96.033(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5543(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8473
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.10

_exptl_crystal_description       lump
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             2728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.911
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36037
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.466
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9695
_reflns_number_gt                6973
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+58.6000P] 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         9695
_refine_ls_number_parameters     757
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0978
_refine_ls_wR_factor_ref         0.2549
_refine_ls_wR_factor_gt          0.2363
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
Cs1 Cs 1.11341(7) 0.17460(5) 0.35609(3) 0.0714(3) Uani 1 1 d . . . A 4
K2 K 0.44572(17) 0.03565(14) 0.31313(8) 0.0511(5) Uani 1 1 d . . . B 4
O1 O 1.0280(5) 0.0698(4) 0.4341(2) 0.0390(13) Uani 1 1 d . U . A 4
O2 O 1.0614(4) -0.0045(4) 0.3257(2) 0.0380(13) Uani 1 1 d . U . A 4
O3 O 1.0025(5) 0.1446(4) 0.2502(2) 0.0419(13) Uani 1 1 d . U . A 4
O4 O 0.9441(5) 0.3081(4) 0.3062(2) 0.0377(12) Uani 1 1 d . U . A 4
O5 O 0.9565(5) 0.2663(4) 0.4193(2) 0.0402(13) Uani 1 1 d . U . A 4
O6 O 0.5586(5) -0.0328(4) 0.4031(2) 0.0448(14) Uani 1 1 d . U . B 4
O7 O 0.5907(4) -0.1051(4) 0.2961(2) 0.0369(12) Uani 1 1 d . U . B 4
O8 O 0.5365(4) 0.0392(3) 0.2127(2) 0.0334(12) Uani 1 1 d . U . B 4
O9 O 0.4837(5) 0.2027(4) 0.2763(2) 0.0401(13) Uani 1 1 d . U . B 4
O10 O 0.4879(5) 0.1591(4) 0.3895(2) 0.0415(13) Uani 1 1 d . U . B 4
O11 O 0.8847(5) 0.2870(4) 0.5843(2) 0.0481(15) Uani 1 1 d . U . C 4
O12 O 1.0640(6) 0.2890(4) 0.5622(3) 0.0557(18) Uani 1 1 d . U . D 4
O13 O 1.0139(6) 0.3808(5) 0.6266(2) 0.0589(18) Uani 1 1 d . U . E 4
O14 O 0.4455(8) 0.2298(4) 0.5188(3) 0.075(2) Uani 1 1 d . U . F 4
O15 O 0.5990(6) 0.2942(5) 0.5623(3) 0.0611(18) Uani 1 1 d . U . G 4
O16 O 0.4257(6) 0.3214(4) 0.5873(2) 0.0519(17) Uani 1 1 d . U . H 4
O1W O 1.1780(9) 0.2669(7) 0.4794(4) 0.101(3) Uani 1 1 d . U . A 4
O2W O 1.1300(7) 0.3745(5) 0.3897(3) 0.076(2) Uani 1 1 d . U . A 4
O3W O 1.2636(6) 0.2144(5) 0.2725(4) 0.081(2) Uani 1 1 d . U . A 4
S1 S 0.97918(18) 0.33670(13) 0.58105(8) 0.0379(5) Uani 1 1 d . . . . .
S2 S 0.4859(2) 0.30080(13) 0.54616(8) 0.0412(5) Uani 1 1 d . . . . .
C1 C 0.9455(6) 0.0370(5) 0.4442(3) 0.0323(17) Uani 1 1 d . . . . .
C2 C 0.7903(7) 0.0103(5) 0.4814(3) 0.0356(18) Uani 1 1 d . . . . .
H2 H 0.7922 0.0004 0.5171 0.043 Uiso 1 1 calc R U . . .
C3 C 0.8225(6) -0.0692(5) 0.4538(3) 0.0327(18) Uani 1 1 d . . . . .
H3 H 0.8371 -0.1155 0.4767 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6486(6) -0.0300(5) 0.4249(3) 0.0350(19) Uani 1 1 d . . . . .
C5 C 0.9781(6) -0.0957(5) 0.4025(3) 0.0302(17) Uani 1 1 d . . . . .
H5A H 1.0509 -0.0765 0.4061 0.036 Uiso 1 1 calc R U . . .
H5B H 0.9778 -0.1517 0.4151 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7147(7) -0.1559(5) 0.3867(3) 0.0356(19) Uani 1 1 d . . . . .
H6A H 0.6400 -0.1700 0.3816 0.043 Uiso 1 1 calc R U . . .
H6B H 0.7522 -0.2023 0.4029 0.043 Uiso 1 1 calc R U . . .
C7 C 0.9864(6) -0.0513(5) 0.3160(3) 0.0274(16) Uani 1 1 d . . . . .
C8 C 0.8605(6) -0.1538(5) 0.3270(3) 0.0291(16) Uani 1 1 d . . . . .
H8 H 0.8831 -0.2111 0.3328 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8556(6) -0.1309(5) 0.2711(3) 0.0308(17) Uani 1 1 d . . . . .
H9 H 0.8679 -0.1790 0.2506 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6861(6) -0.1141(4) 0.2988(3) 0.0262(16) Uani 1 1 d . . . . .
C11 C 0.9596(6) -0.0247(5) 0.2257(3) 0.0320(17) Uani 1 1 d . . . . .
H11A H 0.9521 -0.0625 0.1978 0.038 Uiso 1 1 calc R U . . .
H11B H 1.0321 -0.0048 0.2293 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7002(7) -0.0842(5) 0.2104(3) 0.0294(16) Uani 1 1 d . . . . .
H12A H 0.6263 -0.1006 0.2087 0.035 Uiso 1 1 calc R U . . .
H12B H 0.7342 -0.1186 0.1875 0.035 Uiso 1 1 calc R U . . .
C13 C 0.9214(7) 0.1243(5) 0.2261(3) 0.0334(18) Uani 1 1 d . . . . .
C14 C 0.7970(6) 0.0414(4) 0.1779(3) 0.0258(15) Uani 1 1 d . . . . .
H14 H 0.8144 0.0183 0.1463 0.031 Uiso 1 1 calc R U . . .
C15 C 0.7639(6) 0.1337(4) 0.1726(3) 0.0261(16) Uani 1 1 d . . . . .
H15 H 0.7638 0.1525 0.1382 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6246(6) 0.0562(5) 0.2007(3) 0.0272(16) Uani 1 1 d . . . . .
C17 C 0.8559(7) 0.2652(5) 0.2070(3) 0.0345(18) Uani 1 1 d . . . . .
H17A H 0.8285 0.2883 0.1752 0.041 Uiso 1 1 calc R U . . .
H17B H 0.9309 0.2782 0.2123 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5928(6) 0.2079(5) 0.1901(3) 0.0314(17) Uani 1 1 d . . . . .
H18A H 0.5188 0.1919 0.1878 0.038 Uiso 1 1 calc R U . . .
H18B H 0.6024 0.2426 0.1617 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8510(7) 0.3188(4) 0.2920(3) 0.0309(17) Uani 1 1 d . . . . .
C20 C 0.6907(6) 0.3254(4) 0.2400(3) 0.0296(17) Uani 1 1 d . . . . .
H20 H 0.6737 0.3662 0.2137 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6734(6) 0.3606(5) 0.2919(3) 0.0302(17) Uani 1 1 d . . . . .
H21 H 0.6532 0.4189 0.2898 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5559(6) 0.2507(5) 0.2734(3) 0.0281(16) Uani 1 1 d . . . . .
C23 C 0.8026(7) 0.3791(5) 0.3706(3) 0.0325(17) Uani 1 1 d . . . . .
H23A H 0.7611 0.4279 0.3760 0.039 Uiso 1 1 calc R U . . .
H23B H 0.8768 0.3948 0.3746 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5428(6) 0.3184(5) 0.3540(3) 0.0316(17) Uani 1 1 d . . . . .
H24A H 0.5415 0.3762 0.3631 0.038 Uiso 1 1 calc R U . . .
H24B H 0.4701 0.2990 0.3495 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8631(7) 0.2659(5) 0.4277(3) 0.0313(17) Uani 1 1 d . . . . .
C26 C 0.6863(6) 0.3058(5) 0.4280(3) 0.0309(17) Uani 1 1 d . . . . .
H26 H 0.6648 0.3559 0.4446 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7108(6) 0.2344(5) 0.4659(3) 0.0313(17) Uani 1 1 d . . . . .
H27 H 0.7025 0.2518 0.4999 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5663(7) 0.1959(5) 0.4090(3) 0.0349(19) Uani 1 1 d . . . . .
C29 C 0.8810(7) 0.1532(5) 0.4902(3) 0.0327(17) Uani 1 1 d . . . . .
H29A H 0.8584 0.1538 0.5233 0.039 Uiso 1 1 calc R U . . .
H29B H 0.9551 0.1690 0.4930 0.039 Uiso 1 1 calc R U . . .
C30 C 0.6195(7) 0.0941(5) 0.4742(3) 0.0352(18) Uani 1 1 d . . . . .
H30A H 0.6355 0.1032 0.5096 0.042 Uiso 1 1 calc R U . . .
H30B H 0.5456 0.0780 0.4684 0.042 Uiso 1 1 calc R U . . .
C31 C 0.9418(6) 0.4162(4) 0.5365(3) 0.0271(16) Uani 1 1 d . . . . .
C32 C 0.8357(6) 0.4265(5) 0.5225(3) 0.0335(18) Uani 1 1 d . . . . .
H32 H 0.7870 0.3921 0.5356 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7994(6) 0.4879(5) 0.4888(3) 0.0360(18) Uani 1 1 d . . . . .
H33 H 0.7271 0.4946 0.4799 0.043 Uiso 1 1 calc R U . . .
C34 C 0.8707(7) 0.5382(5) 0.4688(3) 0.0356(18) Uani 1 1 d . . . . .
H34 H 0.8458 0.5779 0.4457 0.043 Uiso 1 1 calc R U . . .
C35 C 1.0185(6) 0.4687(4) 0.5175(3) 0.0269(15) Uani 1 1 d . . . . .
C36 C 0.4688(6) 0.3868(5) 0.5040(3) 0.0298(17) Uani 1 1 d . . . . .
C37 C 0.4115(7) 0.3732(6) 0.4596(3) 0.0367(19) Uani 1 1 d . . . . .
H37 H 0.3861 0.3206 0.4514 0.044 Uiso 1 1 calc R U . . .
C38 C 0.3901(6) 0.4395(6) 0.4255(3) 0.038(2) Uani 1 1 d . . . . .
H38 H 0.3498 0.4301 0.3953 0.046 Uiso 1 1 calc R U . . .
C39 C 0.4278(6) 0.5157(6) 0.4365(3) 0.0356(19) Uani 1 1 d . . . . .
H39 H 0.4133 0.5580 0.4136 0.043 Uiso 1 1 calc R U . . .
C40 C 0.5101(6) 0.4665(5) 0.5173(3) 0.0300(17) Uani 1 1 d . . . . .
N1 N 0.8712(5) 0.0696(4) 0.4708(2) 0.0335(15) Uani 1 1 d . . . . .
N2 N 0.9162(5) -0.0441(4) 0.4321(2) 0.0321(15) Uani 1 1 d . . . . .
N3 N 0.6837(5) 0.0273(4) 0.4598(2) 0.0354(15) Uani 1 1 d . . . . .
N4 N 0.7281(6) -0.0841(4) 0.4190(2) 0.0351(15) Uani 1 1 d . . . . .
N5 N 0.9389(5) -0.0963(4) 0.3501(2) 0.0308(14) Uani 1 1 d . . . . .
N6 N 0.9404(5) -0.0695(4) 0.2704(2) 0.0290(14) Uani 1 1 d . . . . .
N7 N 0.7545(5) -0.1421(4) 0.3377(2) 0.0319(14) Uani 1 1 d . . . . .
N8 N 0.7497(5) -0.0985(4) 0.2599(2) 0.0279(13) Uani 1 1 d . . . . .
N9 N 0.8898(5) 0.0439(4) 0.2147(2) 0.0275(13) Uani 1 1 d . . . . .
N10 N 0.8437(5) 0.1759(4) 0.2048(2) 0.0291(14) Uani 1 1 d . . . . .
N11 N 0.7057(5) 0.0019(4) 0.1947(2) 0.0249(13) Uani 1 1 d . . . . .
N12 N 0.6576(5) 0.1341(4) 0.1879(2) 0.0289(14) Uani 1 1 d . . . . .
N13 N 0.8028(5) 0.3044(4) 0.2455(2) 0.0292(14) Uani 1 1 d . . . . .
N14 N 0.7749(5) 0.3502(4) 0.3200(2) 0.0317(15) Uani 1 1 d . . . . .
N15 N 0.6185(5) 0.2548(4) 0.2348(2) 0.0290(14) Uani 1 1 d . . . . .
N16 N 0.5886(5) 0.3109(4) 0.3068(2) 0.0312(14) Uani 1 1 d . . . . .
N17 N 0.7844(5) 0.3178(4) 0.4077(2) 0.0309(14) Uani 1 1 d . . . . .
N18 N 0.8193(5) 0.2143(4) 0.4598(2) 0.0321(15) Uani 1 1 d . . . . .
N19 N 0.5989(6) 0.2734(4) 0.3939(2) 0.0347(15) Uani 1 1 d . . . . .
N20 N 0.6334(5) 0.1714(4) 0.4485(2) 0.0353(15) Uani 1 1 d . . . . .
O9W O 0.2384(5) 0.0084(4) 0.2720(3) 0.0599(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O1 3.003(6) . ?
Cs1 O2 3.072(6) . ?
Cs1 O3 3.099(6) . ?
Cs1 O3W 3.175(9) . ?
Cs1 O5 3.134(6) . ?
Cs1 O4 3.243(6) . ?
Cs1 O2W 3.368(9) . ?
Cs1 O1W 3.675(11) . ?
Cs1 K2 5.022(3) 1_655 ?
K2 O9W 2.781(8) . ?
K2 O10 2.889(7) . ?
K2 O6 2.914(7) . ?
K2 O9 2.943(7) . ?
K2 O7 2.996(6) . ?
K2 O8 3.065(6) . ?
K2 Cs1 5.022(3) 1_455 ?
O1 C1 1.229(10) . ?
O2 C7 1.223(9) . ?
O3 C13 1.205(10) . ?
O4 C19 1.215(10) . ?
O5 C25 1.229(10) . ?
O6 C4 1.229(10) . ?
O7 C10 1.213(9) . ?
O8 C16 1.229(9) . ?
O9 C22 1.211(9) . ?
O10 C28 1.231(10) . ?
O11 S1 1.454(7) . ?
O12 S1 1.459(6) . ?
O13 S1 1.454(7) . ?
O14 S2 1.435(8) . ?
O15 S2 1.459(8) . ?
O16 S2 1.454(6) . ?
S1 C31 1.795(8) . ?
S2 C36 1.801(8) . ?
C1 N1 1.353(10) . ?
C1 N2 1.396(10) . ?
C2 N3 1.442(11) . ?
C2 N1 1.456(10) . ?
C2 C3 1.566(11) . ?
C3 N4 1.464(10) . ?
C3 N2 1.439(10) . ?
C4 N4 1.359(11) . ?
C4 N3 1.367(11) . ?
C5 N5 1.455(9) . ?
C5 N2 1.447(10) . ?
C6 N4 1.456(10) . ?
C6 N7 1.487(10) . ?
C7 N6 1.345(10) . ?
C7 N5 1.365(10) . ?
C8 N7 1.417(10) . ?
C8 N5 1.456(10) . ?
C8 C9 1.555(10) . ?
C9 N8 1.444(10) . ?
C9 N6 1.468(10) . ?
C10 N7 1.370(10) . ?
C10 N8 1.417(9) . ?
C11 N6 1.455(10) . ?
C11 N9 1.433(10) . ?
C12 N8 1.439(9) . ?
C12 N11 1.463(9) . ?
C13 N9 1.390(10) . ?
C13 N10 1.372(11) . ?
C14 N9 1.461(10) . ?
C14 N11 1.438(9) . ?
C14 C15 1.558(10) . ?
C15 N10 1.438(10) . ?
C15 N12 1.451(9) . ?
C16 N12 1.386(10) . ?
C16 N11 1.377(10) . ?
C17 N10 1.457(10) . ?
C17 N13 1.448(9) . ?
C18 N12 1.455(9) . ?
C18 N15 1.440(10) . ?
C19 N13 1.361(10) . ?
C19 N14 1.387(10) . ?
C20 N15 1.464(10) . ?
C20 N13 1.454(10) . ?
C20 C21 1.557(10) . ?
C21 N16 1.436(10) . ?
C21 N14 1.435(10) . ?
C22 N15 1.379(9) . ?
C22 N16 1.366(10) . ?
C23 N14 1.455(10) . ?
C23 N17 1.451(10) . ?
C24 N19 1.431(10) . ?
C24 N16 1.464(9) . ?
C25 N18 1.367(10) . ?
C25 N17 1.374(10) . ?
C26 N19 1.464(10) . ?
C26 N17 1.425(10) . ?
C26 C27 1.559(11) . ?
C27 N18 1.440(10) . ?
C27 N20 1.459(11) . ?
C28 N20 1.357(11) . ?
C28 N19 1.396(11) . ?
C29 N18 1.462(10) . ?
C29 N1 1.454(10) . ?
C30 N3 1.433(11) . ?
C30 N20 1.454(10) . ?
C31 C32 1.370(11) . ?
C31 C35 1.429(10) . ?
C32 C33 1.396(12) . ?
C33 C34 1.370(12) . ?
C34 C35 1.419(11) 3_766 ?
C35 C34 1.419(11) 3_766 ?
C35 C35 1.436(15) 3_766 ?
C36 C37 1.357(11) . ?
C36 C40 1.427(11) . ?
C37 C38 1.425(12) . ?
C38 C39 1.347(12) . ?
C39 C40 1.436(11) 3_666 ?
C40 C40 1.440(16) 3_666 ?
C40 C39 1.436(11) 3_666 ?

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 Cs1 O2 64.58(15) . . ?
O1 Cs1 O3 113.67(16) . . ?
O2 Cs1 O3 62.58(16) . . ?
O1 Cs1 O3W 154.88(19) . . ?
O2 Cs1 O3W 97.39(19) . . ?
O3 Cs1 O3W 67.6(2) . . ?
O1 Cs1 O5 65.60(16) . . ?
O2 Cs1 O5 117.70(15) . . ?
O3 Cs1 O5 109.16(16) . . ?
O3W Cs1 O5 139.14(19) . . ?
O1 Cs1 O4 113.55(15) . . ?
O2 Cs1 O4 113.90(15) . . ?
O3 Cs1 O4 60.14(15) . . ?
O3W Cs1 O4 89.26(18) . . ?
O5 Cs1 O4 58.71(15) . . ?
O1 Cs1 O2W 111.77(18) . . ?
O2 Cs1 O2W 171.20(18) . . ?
O3 Cs1 O2W 114.26(19) . . ?
O3W Cs1 O2W 88.4(2) . . ?
O5 Cs1 O2W 54.58(18) . . ?
O4 Cs1 O2W 59.35(18) . . ?
O1 Cs1 O1W 69.65(19) . . ?
O2 Cs1 O1W 130.56(19) . . ?
O3 Cs1 O1W 160.4(2) . . ?
O3W Cs1 O1W 118.2(2) . . ?
O5 Cs1 O1W 53.4(2) . . ?
O4 Cs1 O1W 100.5(2) . . ?
O2W Cs1 O1W 50.2(2) . . ?
O1 Cs1 K2 106.45(12) . 1_655 ?
O2 Cs1 K2 71.05(11) . 1_655 ?
O3 Cs1 K2 91.43(12) . 1_655 ?
O3W Cs1 K2 49.07(15) . 1_655 ?
O5 Cs1 K2 159.41(11) . 1_655 ?
O4 Cs1 K2 137.52(10) . 1_655 ?
O2W Cs1 K2 117.68(15) . 1_655 ?
O1W Cs1 K2 106.35(18) . 1_655 ?
O9W K2 O10 119.6(2) . . ?
O9W K2 O6 129.5(2) . . ?
O10 K2 O6 68.10(18) . . ?
O9W K2 O9 101.0(2) . . ?
O10 K2 O9 65.20(17) . . ?
O6 K2 O9 123.41(18) . . ?
O9W K2 O7 112.8(2) . . ?
O10 K2 O7 124.61(18) . . ?
O6 K2 O7 65.39(17) . . ?
O9 K2 O7 121.57(17) . . ?
O9W K2 O8 94.26(19) . . ?
O10 K2 O8 124.37(17) . . ?
O6 K2 O8 123.56(17) . . ?
O9 K2 O8 65.89(16) . . ?
O7 K2 O8 65.39(15) . . ?
O9W K2 Cs1 51.92(16) . 1_455 ?
O10 K2 Cs1 67.64(13) . 1_455 ?
O6 K2 Cs1 109.11(13) . 1_455 ?
O9 K2 Cs1 80.61(12) . 1_455 ?
O7 K2 Cs1 157.04(12) . 1_455 ?
O8 K2 Cs1 126.86(12) . 1_455 ?
C1 O1 Cs1 141.3(5) . . ?
C7 O2 Cs1 141.6(5) . . ?
C13 O3 Cs1 145.5(5) . . ?
C19 O4 Cs1 143.7(5) . . ?
C25 O5 Cs1 141.1(5) . . ?
C4 O6 K2 137.6(5) . . ?
C10 O7 K2 134.9(5) . . ?
C16 O8 K2 132.7(5) . . ?
C22 O9 K2 139.9(5) . . ?
C28 O10 K2 136.4(5) . . ?
O13 S1 O12 112.9(5) . . ?
O13 S1 O11 113.5(4) . . ?
O12 S1 O11 111.7(4) . . ?
O13 S1 C31 104.6(4) . . ?
O12 S1 C31 107.3(3) . . ?
O11 S1 C31 106.2(4) . . ?
O16 S2 O14 113.1(5) . . ?
O16 S2 O15 111.4(4) . . ?
O14 S2 O15 112.5(5) . . ?
O16 S2 C36 105.7(4) . . ?
O14 S2 C36 106.3(4) . . ?
O15 S2 C36 107.3(4) . . ?
O1 C1 N1 127.4(8) . . ?
O1 C1 N2 124.5(7) . . ?
N1 C1 N2 108.0(7) . . ?
N3 C2 N1 116.4(7) . . ?
N3 C2 C3 104.2(6) . . ?
N1 C2 C3 103.0(6) . . ?
N4 C3 N2 116.0(6) . . ?
N4 C3 C2 101.9(6) . . ?
N2 C3 C2 103.4(6) . . ?
O6 C4 N4 125.5(8) . . ?
O6 C4 N3 125.3(8) . . ?
N4 C4 N3 109.2(7) . . ?
N5 C5 N2 113.4(6) . . ?
N4 C6 N7 112.9(6) . . ?
O2 C7 N6 125.8(7) . . ?
O2 C7 N5 125.1(7) . . ?
N6 C7 N5 109.0(6) . . ?
N7 C8 N5 116.5(6) . . ?
N7 C8 C9 103.0(6) . . ?
N5 C8 C9 102.8(6) . . ?
N8 C9 N6 114.6(6) . . ?
N8 C9 C8 103.5(6) . . ?
N6 C9 C8 102.8(6) . . ?
O7 C10 N7 129.4(7) . . ?
O7 C10 N8 125.1(7) . . ?
N7 C10 N8 105.5(6) . . ?
N6 C11 N9 114.0(6) . . ?
N8 C12 N11 113.3(6) . . ?
O3 C13 N9 125.9(8) . . ?
O3 C13 N10 126.6(8) . . ?
N9 C13 N10 107.5(7) . . ?
N9 C14 N11 114.5(6) . . ?
N9 C14 C15 103.1(6) . . ?
N11 C14 C15 103.8(6) . . ?
N10 C15 N12 116.1(6) . . ?
N10 C15 C14 103.6(6) . . ?
N12 C15 C14 103.2(6) . . ?
O8 C16 N12 125.3(7) . . ?
O8 C16 N11 126.8(7) . . ?
N12 C16 N11 107.8(6) . . ?
N10 C17 N13 114.2(6) . . ?
N12 C18 N15 113.0(6) . . ?
O4 C19 N13 126.5(7) . . ?
O4 C19 N14 126.0(7) . . ?
N13 C19 N14 107.5(7) . . ?
N15 C20 N13 115.0(6) . . ?
N15 C20 C21 103.1(6) . . ?
N13 C20 C21 102.8(6) . . ?
N16 C21 N14 116.2(6) . . ?
N16 C21 C20 103.3(6) . . ?
N14 C21 C20 103.5(6) . . ?
O9 C22 N15 125.5(7) . . ?
O9 C22 N16 126.5(7) . . ?
N15 C22 N16 108.1(7) . . ?
N14 C23 N17 113.1(6) . . ?
N19 C24 N16 114.0(6) . . ?
O5 C25 N18 126.0(7) . . ?
O5 C25 N17 126.7(7) . . ?
N18 C25 N17 107.4(7) . . ?
N19 C26 N17 116.0(6) . . ?
N19 C26 C27 103.5(6) . . ?
N17 C26 C27 103.6(6) . . ?
N18 C27 N20 115.1(6) . . ?
N18 C27 C26 102.6(6) . . ?
N20 C27 C26 103.1(6) . . ?
O10 C28 N20 127.5(8) . . ?
O10 C28 N19 124.2(8) . . ?
N20 C28 N19 108.3(7) . . ?
N18 C29 N1 114.1(6) . . ?
N3 C30 N20 114.9(6) . . ?
C32 C31 C35 120.9(7) . . ?
C32 C31 S1 117.2(6) . . ?
C35 C31 S1 121.9(6) . . ?
C31 C32 C33 121.0(7) . . ?
C34 C33 C32 119.8(8) . . ?
C33 C34 C35 121.7(8) . 3_766 ?
C31 C35 C34 123.5(7) . 3_766 ?
C31 C35 C35 118.1(8) . 3_766 ?
C34 C35 C35 118.4(9) 3_766 3_766 ?
C37 C36 C40 121.2(7) . . ?
C37 C36 S2 117.1(6) . . ?
C40 C36 S2 121.6(6) . . ?
C36 C37 C38 120.1(8) . . ?
C39 C38 C37 120.6(8) . . ?
C38 C39 C40 121.8(8) . 3_666 ?
C40 C40 C36 118.9(9) 3_666 . ?
C40 C40 C39 117.4(9) 3_666 3_666 ?
C36 C40 C39 123.7(7) . 3_666 ?
C1 N1 C2 113.1(7) . . ?
C1 N1 C29 121.2(7) . . ?
C2 N1 C29 125.4(6) . . ?
C1 N2 C5 122.0(7) . . ?
C1 N2 C3 112.4(6) . . ?
C5 N2 C3 125.6(6) . . ?
C4 N3 C2 111.9(7) . . ?
C4 N3 C30 123.3(7) . . ?
C2 N3 C30 124.7(7) . . ?
C4 N4 C3 112.6(7) . . ?
C4 N4 C6 123.1(7) . . ?
C3 N4 C6 123.8(7) . . ?
C7 N5 C5 121.8(7) . . ?
C7 N5 C8 112.5(6) . . ?
C5 N5 C8 124.8(6) . . ?
C7 N6 C11 124.2(7) . . ?
C7 N6 C9 112.6(6) . . ?
C11 N6 C9 122.5(6) . . ?
C8 N7 C10 115.2(6) . . ?
C8 N7 C6 125.5(7) . . ?
C10 N7 C6 119.3(7) . . ?
C10 N8 C12 119.7(6) . . ?
C10 N8 C9 111.6(6) . . ?
C12 N8 C9 124.1(6) . . ?
C13 N9 C14 111.7(6) . . ?
C13 N9 C11 121.7(7) . . ?
C14 N9 C11 123.7(6) . . ?
C13 N10 C17 121.3(7) . . ?
C13 N10 C15 113.2(6) . . ?
C17 N10 C15 124.2(7) . . ?
C16 N11 C12 121.1(6) . . ?
C16 N11 C14 112.9(6) . . ?
C12 N11 C14 125.6(6) . . ?
C16 N12 C18 123.5(6) . . ?
C16 N12 C15 112.4(6) . . ?
C18 N12 C15 124.1(6) . . ?
C19 N13 C20 113.2(6) . . ?
C19 N13 C17 123.0(7) . . ?
C20 N13 C17 123.5(7) . . ?
C19 N14 C23 121.4(7) . . ?
C19 N14 C21 112.9(6) . . ?
C23 N14 C21 125.2(6) . . ?
C22 N15 C20 111.7(6) . . ?
C22 N15 C18 121.1(7) . . ?
C20 N15 C18 125.3(6) . . ?
C22 N16 C21 113.5(6) . . ?
C22 N16 C24 121.2(7) . . ?
C21 N16 C24 125.2(6) . . ?
C25 N17 C23 122.1(7) . . ?
C25 N17 C26 113.1(6) . . ?
C23 N17 C26 124.8(6) . . ?
C25 N18 C29 123.0(7) . . ?
C25 N18 C27 113.1(6) . . ?
C29 N18 C27 123.3(6) . . ?
C28 N19 C24 122.7(7) . . ?
C28 N19 C26 111.5(6) . . ?
C24 N19 C26 125.2(7) . . ?
C28 N20 C30 122.2(7) . . ?
C28 N20 C27 113.3(7) . . ?
C30 N20 C27 124.1(7) . . ?

_refine_diff_density_max         1.767
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.171




####################################################################### 
# 
# 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_20140307ckkcl_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2219390'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2023-01-24 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H50 K2 N20 O23 S2'
_chemical_formula_weight         1321.27

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'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.274(5)
_cell_length_b                   16.173(5)
_cell_length_c                   27.018(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.661(5)
_cell_angle_gamma                90
_cell_volume                     5346(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7298
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      25.41

_exptl_crystal_description       lump
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             2552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.348
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29451
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.469
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             9414
_reflns_number_gt                6865
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1257P)²+6.0815P] 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         9414
_refine_ls_number_parameters     766
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.2082
_refine_ls_wR_factor_gt          0.1855
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.006
_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
K1 K 0.53381(10) 0.96806(7) 0.68450(4) 0.0601(3) Uani 1 1 d . . . . .
K2 K -0.07553(10) 0.82601(7) 0.65429(5) 0.0702(4) Uani 1 1 d . . . . .
O1 O 0.4115(2) 1.10846(18) 0.70307(11) 0.0455(7) Uani 1 1 d . U . . .
O2 O 0.4706(2) 0.96876(17) 0.78371(10) 0.0404(6) Uani 1 1 d . U . . .
O3 O 0.5326(2) 0.80883(18) 0.71947(11) 0.0452(7) Uani 1 1 d . U . . .
O4 O 0.5228(2) 0.85159(19) 0.60757(11) 0.0493(7) Uani 1 1 d . U . . .
O5 O 0.4464(2) 1.03719(19) 0.59544(12) 0.0522(8) Uani 1 1 d . U . . .
O6 O -0.0647(2) 0.99548(18) 0.67726(11) 0.0476(7) Uani 1 1 d . U . . .
O7 O 0.0012(2) 0.84996(19) 0.75242(12) 0.0519(7) Uani 1 1 d . U . . .
O8 O 0.0641(2) 0.69275(17) 0.69746(11) 0.0454(7) Uani 1 1 d . U . . .
O9 O 0.0500(2) 0.73860(19) 0.58497(12) 0.0524(8) Uani 1 1 d . U . . .
O10 O -0.0265(3) 0.92653(19) 0.57070(13) 0.0555(8) Uani 1 1 d . U . . .
O11 O -0.0627(3) 0.78621(18) 0.94130(13) 0.0571(9) Uani 1 1 d . U . . .
O12 O -0.0112(3) 0.8767(2) 0.87587(12) 0.0672(9) Uani 1 1 d . U . . .
O13 O 0.1227(3) 0.78483(18) 0.91697(12) 0.0535(8) Uani 1 1 d . U . . .
O14 O 0.4125(3) 0.7941(2) 0.93678(14) 0.0674(9) Uani 1 1 d . U . . .
O15 O 0.5884(3) 0.8282(2) 0.91137(13) 0.0683(10) Uani 1 1 d . U . . .
O16 O 0.5744(4) 0.7333(2) 0.97866(14) 0.0813(12) Uani 1 1 d . U . . .
O1WA O 0.7406(3) 0.9926(2) 0.73267(19) 0.0576(11) Uani 0.75 1 d . U P . .
O2W O -0.2365(3) 0.7933(2) 0.7207(2) 0.0879(13) Uani 1 1 d . U . . .
O3WA O -0.1311(4) 0.6420(4) 0.6153(2) 0.0663(16) Uani 0.6 1 d . U P . .
S1 S 0.02452(9) 0.83368(6) 0.92127(4) 0.0419(3) Uani 1 1 d . . . . .
S2 S 0.52786(10) 0.80335(7) 0.95223(4) 0.0515(3) Uani 1 1 d . . . . .
C1 C 0.3121(3) 1.1167(2) 0.70204(14) 0.0357(9) Uani 1 1 d . . . . .
C2 C 0.1326(3) 1.1527(2) 0.67480(15) 0.0379(9) Uani 1 1 d . . . . .
H2 H 0.1073 1.2097 0.6691 0.045 Uiso 1 1 calc R U . . .
C3 C 0.1377(3) 1.1294(2) 0.73065(15) 0.0363(8) Uani 1 1 d . . . . .
H3 H 0.1214 1.1769 0.7513 0.044 Uiso 1 1 calc R U . . .
C4 C 0.0089(3) 1.0455(2) 0.68624(15) 0.0360(9) Uani 1 1 d . . . . .
C5 C 0.2994(3) 1.0873(2) 0.79063(14) 0.0337(8) Uani 1 1 d . . . . .
H5A H 0.2611 1.1200 0.8138 0.040 Uiso 1 1 calc R U . . .
H5B H 0.3745 1.1064 0.7924 0.040 Uiso 1 1 calc R U . . .
C6 C 0.0348(3) 1.0203(2) 0.77666(15) 0.0370(9) Uani 1 1 d . . . . .
H6A H -0.0387 0.9980 0.7729 0.044 Uiso 1 1 calc R U . . .
H6B H 0.0387 1.0584 0.8045 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3818(3) 0.9487(2) 0.79831(13) 0.0307(8) Uani 1 1 d . . . . .
C8 C 0.2048(3) 0.9596(2) 0.82352(13) 0.0321(8) Uani 1 1 d . . . . .
H8 H 0.1851 0.9825 0.8552 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2445(3) 0.8683(2) 0.82915(13) 0.0331(8) Uani 1 1 d . . . . .
H9 H 0.2458 0.8494 0.8637 0.040 Uiso 1 1 calc R U . . .
C10 C 0.0836(3) 0.8731(2) 0.77653(14) 0.0364(9) Uani 1 1 d . . . . .
C11 C 0.4228(3) 0.7995(2) 0.80818(14) 0.0362(9) Uani 1 1 d . . . . .
H11A H 0.4151 0.7638 0.8365 0.043 Uiso 1 1 calc R U . . .
H11B H 0.4985 0.8171 0.8093 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1552(3) 0.7345(2) 0.79592(15) 0.0389(9) Uani 1 1 d . . . . .
H12A H 0.1848 0.7122 0.8275 0.047 Uiso 1 1 calc R U . . .
H12B H 0.0783 0.7199 0.7917 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4603(3) 0.7583(2) 0.72376(14) 0.0348(8) Uani 1 1 d . . . . .
C14 C 0.3267(3) 0.6796(2) 0.75952(14) 0.0340(8) Uani 1 1 d . . . . .
H14 H 0.3480 0.6396 0.7858 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3440(3) 0.6447(2) 0.70723(14) 0.0352(8) Uani 1 1 d . . . . .
H15 H 0.3667 0.5866 0.7089 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1607(3) 0.6829(2) 0.71001(14) 0.0344(8) Uani 1 1 d . . . . .
C17 C 0.4744(3) 0.6904(3) 0.64302(15) 0.0409(9) Uani 1 1 d . . . . .
H17A H 0.5492 0.7104 0.6464 0.049 Uiso 1 1 calc R U . . .
H17B H 0.4765 0.6324 0.6340 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2090(4) 0.6258(2) 0.63020(14) 0.0395(9) Uani 1 1 d . . . . .
H18A H 0.1329 0.6090 0.6272 0.047 Uiso 1 1 calc R U . . .
H18B H 0.2528 0.5776 0.6240 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4457(3) 0.8115(3) 0.58864(15) 0.0391(9) Uani 1 1 d . . . . .
C20 C 0.3272(3) 0.7006(2) 0.57056(14) 0.0393(9) Uani 1 1 d . . . . .
H20 H 0.3505 0.6508 0.5537 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2990(3) 0.7715(3) 0.53334(14) 0.0409(9) Uani 1 1 d . . . . .
H21 H 0.3084 0.7542 0.4992 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1438(3) 0.7388(2) 0.57385(14) 0.0394(9) Uani 1 1 d . . . . .
C23 C 0.3901(4) 0.9126(3) 0.52320(16) 0.0468(10) Uani 1 1 d . . . . .
H23A H 0.4659 0.9298 0.5287 0.056 Uiso 1 1 calc R U . . .
H23B H 0.3748 0.9029 0.4879 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1230(4) 0.8490(3) 0.51041(15) 0.0462(10) Uani 1 1 d . . . . .
H24A H 0.1468 0.8490 0.4771 0.055 Uiso 1 1 calc R U . . .
H24B H 0.0470 0.8319 0.5082 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3557(4) 1.0347(3) 0.57397(15) 0.0439(10) Uani 1 1 d . . . . .
C26 C 0.2093(4) 0.9931(3) 0.51753(15) 0.0445(10) Uani 1 1 d . . . . .
H26 H 0.2056 1.0032 0.4817 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1754(3) 1.0709(2) 0.54640(15) 0.0420(10) Uani 1 1 d . . . . .
H27 H 0.1599 1.1180 0.5241 0.050 Uiso 1 1 calc R U . . .
C28 C 0.0534(4) 0.9629(3) 0.55825(15) 0.0440(10) Uani 1 1 d . . . . .
C29 C 0.2824(4) 1.1578(2) 0.61369(15) 0.0432(10) Uani 1 1 d . . . . .
H29A H 0.3589 1.1736 0.6176 0.052 Uiso 1 1 calc R U . . .
H29B H 0.2417 1.2038 0.5983 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0156(3) 1.0937(3) 0.60007(15) 0.0431(10) Uani 1 1 d . . . . .
H30A H -0.0592 1.0739 0.5971 0.052 Uiso 1 1 calc R U . . .
H30B H 0.0151 1.1503 0.5881 0.052 Uiso 1 1 calc R U . . .
C31 C 0.0620(3) 0.9137(2) 0.96524(13) 0.0328(8) Uani 1 1 d . . . . .
C32 C 0.1696(3) 0.9220(2) 0.98045(15) 0.0381(9) Uani 1 1 d . . . . .
H32 H 0.2206 0.8865 0.9682 0.046 Uiso 1 1 calc R U . . .
C33 C 0.2045(3) 0.9842(2) 1.01472(16) 0.0414(9) Uani 1 1 d . . . . .
H33 H 0.2784 0.9891 1.0250 0.050 Uiso 1 1 calc R U . . .
C34 C 0.1314(3) 1.0371(2) 1.03280(15) 0.0369(9) Uani 1 1 d . . . . .
H34 H 0.1558 1.0774 1.0556 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0180(3) 1.0316(2) 1.01746(13) 0.0303(8) Uani 1 1 d . . . . .
C36 C 0.5389(3) 0.8888(3) 0.99490(14) 0.0390(9) Uani 1 1 d . . . . .
C37 C 0.5985(3) 0.8761(3) 1.03912(15) 0.0438(10) Uani 1 1 d . . . . .
H37 H 0.6276 0.8241 1.0468 0.053 Uiso 1 1 calc R U . . .
C38 C 0.6160(3) 0.9417(3) 1.07307(14) 0.0429(10) Uani 1 1 d . . . . .
H38 H 0.6590 0.9331 1.1026 0.052 Uiso 1 1 calc R U . . .
C39 C 0.5713(3) 1.0168(3) 1.06361(14) 0.0402(9) Uani 1 1 d . . . . .
H39 H 0.5817 1.0587 1.0871 0.048 Uiso 1 1 calc R U . . .
C40 C 0.5079(3) 1.0328(2) 1.01758(13) 0.0347(8) Uani 1 1 d . . . . .
N1 N 0.2441(3) 1.1424(2) 0.66248(12) 0.0405(8) Uani 1 1 d . . . . .
N2 N 0.2496(2) 1.10143(19) 0.74095(11) 0.0342(7) Uani 1 1 d . . . . .
N3 N 0.0553(3) 1.0934(2) 0.65202(12) 0.0403(8) Uani 1 1 d . . . . .
N4 N 0.0555(3) 1.06524(19) 0.73213(12) 0.0364(7) Uani 1 1 d . . . . .
N5 N 0.2984(2) 1.00157(18) 0.80582(11) 0.0326(7) Uani 1 1 d . . . . .
N6 N 0.3535(2) 0.87171(18) 0.81205(11) 0.0330(7) Uani 1 1 d . . . . .
N7 N 0.1109(2) 0.95353(19) 0.78770(12) 0.0347(7) Uani 1 1 d . . . . .
N8 N 0.1652(2) 0.82328(19) 0.79722(12) 0.0347(7) Uani 1 1 d . . . . .
N9 N 0.3964(3) 0.75271(19) 0.76294(11) 0.0348(7) Uani 1 1 d . . . . .
N10 N 0.4292(3) 0.69738(19) 0.69048(12) 0.0376(7) Uani 1 1 d . . . . .
N11 N 0.2109(3) 0.69642(19) 0.75647(12) 0.0372(7) Uani 1 1 d . . . . .
N12 N 0.2376(3) 0.6543(2) 0.68064(12) 0.0377(7) Uani 1 1 d . . . . .
N13 N 0.4153(3) 0.7350(2) 0.60321(12) 0.0400(8) Uani 1 1 d . . . . .
N14 N 0.3762(3) 0.8360(2) 0.54947(12) 0.0414(8) Uani 1 1 d . . . . .
N15 N 0.2253(3) 0.6873(2) 0.59286(12) 0.0405(8) Uani 1 1 d . . . . .
N16 N 0.1870(3) 0.7898(2) 0.53997(13) 0.0430(8) Uani 1 1 d . . . . .
N17 N 0.3213(3) 0.9785(2) 0.53799(13) 0.0469(9) Uani 1 1 d . . . . .
N18 N 0.2702(3) 1.0865(2) 0.58128(13) 0.0435(8) Uani 1 1 d . . . . .
N19 N 0.1310(3) 0.9321(2) 0.53000(13) 0.0455(8) Uani 1 1 d . . . . .
N20 N 0.0789(3) 1.0443(2) 0.56914(13) 0.0443(8) Uani 1 1 d . . . . .
O3WB O -0.2540(9) 0.8409(11) 0.5921(4) 0.124(4) Uani 0.4 1 d . U P . .
O1WB O 0.7216(11) 0.9789(9) 0.6151(6) 0.071(3) Uani 0.25 1 d . 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 O3 2.743(3) . ?
K1 O5 2.787(3) . ?
K1 O1 2.790(3) . ?
K1 O1WA 2.785(4) . ?
K1 O4 2.800(3) . ?
K1 O2 2.851(3) . ?
K1 O1WB 3.092(14) . ?
K2 O7 2.767(3) . ?
K2 O6 2.811(3) . ?
K2 O2W 2.824(5) . ?
K2 O10 2.886(4) . ?
K2 O9 2.889(4) . ?
K2 O3WB 2.661(9) . ?
K2 O8 2.936(3) . ?
K2 O3WA 3.211(7) . ?
O1 C1 1.225(5) . ?
O2 C7 1.232(4) . ?
O3 C13 1.218(5) . ?
O4 C19 1.224(5) . ?
O5 C25 1.214(5) . ?
O6 C4 1.222(5) . ?
O7 C10 1.216(5) . ?
O8 C16 1.216(5) . ?
O9 C22 1.213(5) . ?
O10 C28 1.214(5) . ?
O11 S1 1.457(3) . ?
O12 S1 1.447(4) . ?
O13 S1 1.453(3) . ?
O14 S2 1.451(4) . ?
O15 S2 1.438(4) . ?
O16 S2 1.434(4) . ?
S1 C31 1.791(4) . ?
S2 C36 1.798(4) . ?
C1 N2 1.374(5) . ?
C1 N1 1.366(5) . ?
C2 N1 1.444(5) . ?
C2 N3 1.452(5) . ?
C2 C3 1.552(6) . ?
C3 N2 1.451(5) . ?
C3 N4 1.450(5) . ?
C4 N4 1.361(5) . ?
C4 N3 1.365(5) . ?
C5 N2 1.447(5) . ?
C5 N5 1.446(5) . ?
C6 N4 1.446(5) . ?
C6 N7 1.443(5) . ?
C7 N6 1.352(5) . ?
C7 N5 1.362(5) . ?
C8 N7 1.447(5) . ?
C8 N5 1.448(5) . ?
C8 C9 1.559(5) . ?
C9 N8 1.444(5) . ?
C9 N6 1.452(5) . ?
C10 N7 1.372(5) . ?
C10 N8 1.369(5) . ?
C11 N6 1.454(5) . ?
C11 N9 1.451(5) . ?
C12 N11 1.449(5) . ?
C12 N8 1.442(5) . ?
C13 N9 1.371(5) . ?
C13 N10 1.368(5) . ?
C14 N9 1.457(5) . ?
C14 N11 1.443(5) . ?
C14 C15 1.552(5) . ?
C15 N10 1.450(5) . ?
C15 N12 1.448(5) . ?
C16 N11 1.370(5) . ?
C16 N12 1.362(5) . ?
C17 N13 1.441(5) . ?
C17 N10 1.442(5) . ?
C18 N12 1.455(5) . ?
C18 N15 1.443(5) . ?
C19 N14 1.363(5) . ?
C19 N13 1.360(5) . ?
C20 N13 1.450(5) . ?
C20 N15 1.447(5) . ?
C20 C21 1.545(6) . ?
C21 N16 1.432(5) . ?
C21 N14 1.451(5) . ?
C22 N15 1.369(5) . ?
C22 N16 1.371(5) . ?
C23 N17 1.437(6) . ?
C23 N14 1.445(5) . ?
C24 N19 1.445(5) . ?
C24 N16 1.439(5) . ?
C25 N18 1.369(6) . ?
C25 N17 1.372(5) . ?
C26 N19 1.436(5) . ?
C26 N17 1.459(5) . ?
C26 C27 1.555(6) . ?
C27 N20 1.444(6) . ?
C27 N18 1.459(5) . ?
C28 N19 1.363(6) . ?
C28 N20 1.380(5) . ?
C29 N1 1.457(5) . ?
C29 N18 1.449(5) . ?
C30 N20 1.431(6) . ?
C30 N3 1.448(5) . ?
C31 C32 1.358(6) . ?
C31 C35 1.428(5) 3_577 ?
C32 C33 1.410(6) . ?
C33 C34 1.359(6) . ?
C34 C35 1.421(5) . ?
C35 C31 1.428(5) 3_577 ?
C35 C35 1.437(7) 3_577 ?
C36 C37 1.365(6) . ?
C36 C40 1.422(6) 3_677 ?
C37 C38 1.408(6) . ?
C38 C39 1.349(6) . ?
C39 C40 1.436(5) . ?
C40 C36 1.422(6) 3_677 ?
C40 C40 1.426(8) 3_677 ?

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
O3 K1 O5 131.40(10) . . ?
O3 K1 O1 133.15(10) . . ?
O5 K1 O1 69.75(9) . . ?
O3 K1 O1WA 90.18(11) . . ?
O5 K1 O1WA 128.19(13) . . ?
O1 K1 O1WA 106.44(11) . . ?
O3 K1 O4 67.85(9) . . ?
O5 K1 O4 68.72(10) . . ?
O1 K1 O4 133.37(9) . . ?
O1WA K1 O4 115.48(11) . . ?
O3 K1 O2 70.75(8) . . ?
O5 K1 O2 134.03(10) . . ?
O1 K1 O2 68.65(8) . . ?
O1WA K1 O2 82.37(12) . . ?
O4 K1 O2 134.45(9) . . ?
O3 K1 O1WB 106.7(3) . . ?
O5 K1 O1WB 73.0(3) . . ?
O1 K1 O1WB 120.1(3) . . ?
O1WA K1 O1WB 65.1(3) . . ?
O4 K1 O1WB 65.3(3) . . ?
O2 K1 O1WB 147.5(3) . . ?
O7 K2 O6 69.25(9) . . ?
O7 K2 O2W 67.60(12) . . ?
O6 K2 O2W 93.76(11) . . ?
O7 K2 O10 126.48(10) . . ?
O6 K2 O10 67.31(9) . . ?
O2W K2 O10 143.50(12) . . ?
O7 K2 O9 122.12(10) . . ?
O6 K2 O9 127.02(10) . . ?
O2W K2 O9 139.22(11) . . ?
O10 K2 O9 67.18(10) . . ?
O7 K2 O3WB 142.2(3) . . ?
O6 K2 O3WB 94.2(4) . . ?
O2W K2 O3WB 80.5(3) . . ?
O10 K2 O3WB 70.6(3) . . ?
O9 K2 O3WB 95.2(3) . . ?
O7 K2 O8 65.17(9) . . ?
O6 K2 O8 127.77(9) . . ?
O2W K2 O8 91.48(11) . . ?
O10 K2 O8 124.92(10) . . ?
O9 K2 O8 64.76(9) . . ?
O3WB K2 O8 137.8(4) . . ?
O7 K2 O3WA 119.36(13) . . ?
O6 K2 O3WA 168.79(13) . . ?
O2W K2 O3WA 83.88(13) . . ?
O10 K2 O3WA 108.53(12) . . ?
O9 K2 O3WA 56.25(12) . . ?
O3WB K2 O3WA 74.6(4) . . ?
O8 K2 O3WA 63.35(12) . . ?
C1 O1 K1 129.3(2) . . ?
C7 O2 K1 128.0(2) . . ?
C13 O3 K1 133.3(2) . . ?
C19 O4 K1 131.0(3) . . ?
C25 O5 K1 132.3(3) . . ?
C4 O6 K2 135.2(3) . . ?
C10 O7 K2 139.4(3) . . ?
C16 O8 K2 137.0(2) . . ?
C22 O9 K2 136.6(3) . . ?
C28 O10 K2 135.6(3) . . ?
O13 S1 O12 112.9(2) . . ?
O13 S1 O11 112.5(2) . . ?
O12 S1 O11 112.8(2) . . ?
O13 S1 C31 106.03(19) . . ?
O12 S1 C31 105.00(19) . . ?
O11 S1 C31 106.91(18) . . ?
O15 S2 O14 111.2(2) . . ?
O15 S2 O16 113.2(3) . . ?
O14 S2 O16 113.7(2) . . ?
O15 S2 C36 105.1(2) . . ?
O14 S2 C36 106.5(2) . . ?
O16 S2 C36 106.4(2) . . ?
O1 C1 N2 125.5(3) . . ?
O1 C1 N1 126.5(4) . . ?
N2 C1 N1 108.0(3) . . ?
N1 C2 N3 115.1(3) . . ?
N1 C2 C3 103.4(3) . . ?
N3 C2 C3 103.0(3) . . ?
N2 C3 N4 114.9(3) . . ?
N2 C3 C2 103.0(3) . . ?
N4 C3 C2 103.2(3) . . ?
O6 C4 N4 125.8(4) . . ?
O6 C4 N3 125.7(4) . . ?
N4 C4 N3 108.4(3) . . ?
N2 C5 N5 113.7(3) . . ?
N4 C6 N7 113.2(3) . . ?
O2 C7 N6 125.7(3) . . ?
O2 C7 N5 125.3(3) . . ?
N6 C7 N5 108.9(3) . . ?
N7 C8 N5 114.9(3) . . ?
N7 C8 C9 103.1(3) . . ?
N5 C8 C9 103.1(3) . . ?
N8 C9 N6 115.0(3) . . ?
N8 C9 C8 103.3(3) . . ?
N6 C9 C8 102.8(3) . . ?
O7 C10 N7 126.0(4) . . ?
O7 C10 N8 125.9(4) . . ?
N7 C10 N8 108.1(3) . . ?
N6 C11 N9 112.8(3) . . ?
N11 C12 N8 113.4(3) . . ?
O3 C13 N9 125.8(3) . . ?
O3 C13 N10 125.9(4) . . ?
N9 C13 N10 108.3(3) . . ?
N9 C14 N11 114.9(3) . . ?
N9 C14 C15 103.3(3) . . ?
N11 C14 C15 102.9(3) . . ?
N10 C15 N12 115.3(3) . . ?
N10 C15 C14 103.0(3) . . ?
N12 C15 C14 103.2(3) . . ?
O8 C16 N11 126.2(4) . . ?
O8 C16 N12 126.0(4) . . ?
N11 C16 N12 107.8(3) . . ?
N13 C17 N10 114.7(3) . . ?
N12 C18 N15 113.6(3) . . ?
O4 C19 N14 125.8(4) . . ?
O4 C19 N13 125.6(4) . . ?
N14 C19 N13 108.6(3) . . ?
N13 C20 N15 115.5(3) . . ?
N13 C20 C21 103.2(3) . . ?
N15 C20 C21 103.1(3) . . ?
N16 C21 N14 115.1(3) . . ?
N16 C21 C20 103.8(3) . . ?
N14 C21 C20 103.4(3) . . ?
O9 C22 N15 125.8(4) . . ?
O9 C22 N16 126.4(4) . . ?
N15 C22 N16 107.8(4) . . ?
N17 C23 N14 113.8(3) . . ?
N19 C24 N16 113.4(3) . . ?
O5 C25 N18 126.5(4) . . ?
O5 C25 N17 125.3(4) . . ?
N18 C25 N17 108.2(4) . . ?
N19 C26 N17 115.3(3) . . ?
N19 C26 C27 103.2(3) . . ?
N17 C26 C27 102.9(3) . . ?
N20 C27 N18 114.6(3) . . ?
N20 C27 C26 103.5(3) . . ?
N18 C27 C26 103.4(3) . . ?
O10 C28 N19 126.6(4) . . ?
O10 C28 N20 125.3(4) . . ?
N19 C28 N20 108.1(4) . . ?
N1 C29 N18 112.6(3) . . ?
N20 C30 N3 114.1(3) . . ?
C32 C31 C35 121.1(3) . 3_577 ?
C32 C31 S1 117.6(3) . . ?
C35 C31 S1 121.2(3) 3_577 . ?
C31 C32 C33 120.4(4) . . ?
C34 C33 C32 120.7(4) . . ?
C33 C34 C35 121.1(4) . . ?
C31 C35 C34 123.3(3) 3_577 . ?
C31 C35 C35 118.2(4) 3_577 3_577 ?
C34 C35 C35 118.5(4) . 3_577 ?
C37 C36 C40 121.3(4) . 3_677 ?
C37 C36 S2 116.9(3) . . ?
C40 C36 S2 121.7(3) 3_677 . ?
C36 C37 C38 120.0(4) . . ?
C39 C38 C37 121.2(4) . . ?
C38 C39 C40 120.6(4) . . ?
C36 C40 C40 118.3(4) 3_677 3_677 ?
C36 C40 C39 123.1(4) 3_677 . ?
C40 C40 C39 118.6(5) 3_677 . ?
C1 N1 C2 112.6(3) . . ?
C1 N1 C29 122.6(3) . . ?
C2 N1 C29 124.7(3) . . ?
C1 N2 C5 121.2(3) . . ?
C1 N2 C3 112.1(3) . . ?
C5 N2 C3 123.3(3) . . ?
C4 N3 C30 122.2(3) . . ?
C4 N3 C2 112.5(3) . . ?
C30 N3 C2 124.4(3) . . ?
C4 N4 C6 123.4(3) . . ?
C4 N4 C3 112.6(3) . . ?
C6 N4 C3 123.5(3) . . ?
C7 N5 C5 122.4(3) . . ?
C7 N5 C8 112.4(3) . . ?
C5 N5 C8 124.6(3) . . ?
C7 N6 C11 123.7(3) . . ?
C7 N6 C9 112.7(3) . . ?
C11 N6 C9 123.5(3) . . ?
C10 N7 C8 112.3(3) . . ?
C10 N7 C6 121.5(3) . . ?
C8 N7 C6 123.6(3) . . ?
C10 N8 C9 112.5(3) . . ?
C10 N8 C12 121.2(3) . . ?
C9 N8 C12 124.7(3) . . ?
C13 N9 C14 112.0(3) . . ?
C13 N9 C11 120.9(3) . . ?
C14 N9 C11 124.4(3) . . ?
C13 N10 C15 112.8(3) . . ?
C13 N10 C17 122.3(3) . . ?
C15 N10 C17 124.8(3) . . ?
C16 N11 C12 122.5(3) . . ?
C16 N11 C14 113.0(3) . . ?
C12 N11 C14 124.0(3) . . ?
C16 N12 C18 121.9(3) . . ?
C16 N12 C15 112.8(3) . . ?
C18 N12 C15 124.7(3) . . ?
C19 N13 C20 112.4(3) . . ?
C19 N13 C17 122.6(3) . . ?
C20 N13 C17 124.6(3) . . ?
C19 N14 C23 122.6(4) . . ?
C19 N14 C21 112.1(3) . . ?
C23 N14 C21 124.7(3) . . ?
C22 N15 C18 122.9(4) . . ?
C22 N15 C20 112.5(3) . . ?
C18 N15 C20 124.6(3) . . ?
C22 N16 C21 112.8(3) . . ?
C22 N16 C24 123.2(4) . . ?
C21 N16 C24 123.7(4) . . ?
C25 N17 C23 122.3(4) . . ?
C25 N17 C26 112.8(4) . . ?
C23 N17 C26 124.9(3) . . ?
C25 N18 C29 122.1(4) . . ?
C25 N18 C27 112.4(3) . . ?
C29 N18 C27 124.5(4) . . ?
C28 N19 C26 113.1(3) . . ?
C28 N19 C24 121.0(4) . . ?
C26 N19 C24 125.5(4) . . ?
C28 N20 C30 122.2(4) . . ?
C28 N20 C27 112.0(4) . . ?
C30 N20 C27 125.8(3) . . ?

_refine_diff_density_max         1.026
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.088




