# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1117-3
_database_code_depnum_ccdc_archive 'CCDC 2360343'
loop_
_audit_author_name
_audit_author_address
'Simei Wu'
;Anhui University
China
;
_audit_update_record             
;
2024-06-04 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_audit_creation_date             2023-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H42 N2 O12, C2 H3 N'
_chemical_formula_sum            'C39 H45 N3 O12'
_chemical_formula_weight         747.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1387(8)
_cell_length_b                   28.3321(11)
_cell_length_c                   8.3321(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.419(4)
_cell_angle_gamma                90
_cell_volume                     3792.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16942
_cell_measurement_temperature    120
_cell_measurement_theta_min      4.16
_cell_measurement_theta_max      69.45
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22418
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        62.484
_diffrn_reflns_theta_max         62.484
_diffrn_reflns_theta_min         4.161
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3901
_reflns_number_total             6008
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6008
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0992
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2340
_refine_ls_wR_factor_ref         0.2641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C00T(H00C,H00D), C00Y(H00E,H00F), C010(H01A,H01B), C011(H01C,
 H01D), C015(H01E,H01F), C017(H01G,H01H), C018(H01I,H01J), C01A(H01K,H01L),
 C01B(H01M,H01N), C01C(H01O,H01P), C01D(H01Q,H01R), C01E(H01S,H01T), C01F(H01U,
 H01V), C01G(H01W,H01X), C01H(H01Y,H)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00O(H00O), C00P(H00P), C00W(H00W), C00X(H00X),
 C012(H012), C014(H014), C016(H016), C019(H019)
2.c Idealised Me refined as rotating group:
 C01I(H01Z,HA,HB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.55683(14) 0.70914(8) 0.3957(3) 0.0618(6) Uani 1 1 d . . . . .
O002 O 0.79817(15) 0.66091(8) 0.7185(3) 0.0635(7) Uani 1 1 d . . . . .
O003 O 0.37450(15) 0.71326(10) 0.3858(3) 0.0720(7) Uani 1 1 d . . . . .
O004 O 0.26561(16) 0.67437(11) 0.6027(3) 0.0781(8) Uani 1 1 d . . . . .
O005 O 0.38176(18) 0.52977(10) 0.8692(3) 0.0795(8) Uani 1 1 d . . . . .
O006 O 0.60521(16) 0.45183(9) 0.6464(4) 0.0804(8) Uani 1 1 d . . . . .
O007 O 0.77968(16) 0.46637(11) 0.6484(3) 0.0773(8) Uani 1 1 d . . . . .
O008 O 0.92220(17) 0.59140(10) 0.7268(4) 0.0824(8) Uani 1 1 d . . . . .
O009 O 0.25608(19) 0.60248(10) 0.8378(3) 0.0807(8) Uani 1 1 d . . . . .
O00A O 0.93762(19) 0.48778(11) 0.8139(4) 0.0876(9) Uani 1 1 d . . . . .
N00B N 1.0318(2) 0.70486(14) 1.0445(4) 0.0721(9) Uani 1 1 d . . . . .
C00C C 0.72974(18) 0.77882(11) 0.5949(4) 0.0469(7) Uani 1 1 d . . . . .
O00D O 1.0914(2) 0.71847(12) 1.1283(5) 0.1048(11) Uani 1 1 d . . . . .
C00E C 0.78008(19) 0.74299(11) 0.6748(4) 0.0471(7) Uani 1 1 d . . . . .
C00F C 0.75151(19) 0.69585(11) 0.6450(4) 0.0485(8) Uani 1 1 d . . . . .
C00G C 0.63020(19) 0.72302(11) 0.4790(4) 0.0498(8) Uani 1 1 d . . . . .
O00H O 1.0163(2) 0.66342(13) 1.0265(5) 0.1195(14) Uani 1 1 d . . . . .
C00I C 0.8189(2) 0.84011(12) 0.7202(4) 0.0549(8) Uani 1 1 d . . . . .
C00J C 0.6786(2) 0.68665(11) 0.5496(4) 0.0521(8) Uani 1 1 d . . . . .
H00J H 0.661164 0.654887 0.531960 0.062 Uiso 1 1 calc R . . . .
C00K C 0.6562(2) 0.76900(11) 0.4974(4) 0.0505(8) Uani 1 1 d . . . . .
H00K H 0.624701 0.793826 0.444842 0.061 Uiso 1 1 calc R . . . .
C00L C 0.85309(19) 0.75650(11) 0.7807(4) 0.0496(8) Uani 1 1 d . . . . .
C00M C 0.8710(2) 0.80518(11) 0.8079(4) 0.0534(8) Uani 1 1 d . . . . .
C00N C 0.4139(2) 0.48840(14) 0.8210(4) 0.0647(10) Uani 1 1 d . . . . .
C00O C 0.7536(2) 0.82695(11) 0.6165(4) 0.0517(8) Uani 1 1 d . . . . .
H00O H 0.722566 0.850537 0.556170 0.062 Uiso 1 1 calc R . . . .
C00P C 0.9089(2) 0.72400(12) 0.8614(4) 0.0544(8) Uani 1 1 d . . . . .
H00P H 0.901111 0.691077 0.844500 0.065 Uiso 1 1 calc R . . . .
C00Q C 0.9741(2) 0.73985(13) 0.9634(4) 0.0567(9) Uani 1 1 d . . . . .
C00R C 0.4228(2) 0.72298(13) 0.2575(4) 0.0610(9) Uani 1 1 d . . . . .
H00A H 0.392373 0.744905 0.180390 0.073 Uiso 1 1 calc R . . . .
H00B H 0.433542 0.693421 0.199605 0.073 Uiso 1 1 calc R . . . .
N00S N 0.8508(2) 0.92841(14) 0.7631(5) 0.0903(11) Uani 1 1 d . . . . .
C00T C 0.5036(2) 0.74475(12) 0.3230(4) 0.0590(9) Uani 1 1 d . . . . .
H00C H 0.530491 0.760126 0.234693 0.071 Uiso 1 1 calc R . . . .
H00D H 0.493241 0.769119 0.403884 0.071 Uiso 1 1 calc R . . . .
C00U C 0.8378(2) 0.88933(14) 0.7426(5) 0.0643(9) Uani 1 1 d . . . . .
C00V C 0.5299(2) 0.45241(13) 0.7074(5) 0.0642(10) Uani 1 1 d . . . . .
C00W C 0.9379(2) 0.81936(13) 0.9172(5) 0.0627(9) Uani 1 1 d . . . . .
H00W H 0.947174 0.852058 0.936569 0.075 Uiso 1 1 calc R . . . .
C00X C 0.4921(2) 0.49193(13) 0.7626(4) 0.0645(10) Uani 1 1 d . . . . .
H00X H 0.519184 0.521688 0.761089 0.077 Uiso 1 1 calc R . . . .
C00Y C 0.7800(2) 0.61265(12) 0.6817(5) 0.0640(9) Uani 1 1 d . . . . .
H00E H 0.783236 0.606704 0.565383 0.077 Uiso 1 1 calc R . . . .
H00F H 0.723209 0.604714 0.708491 0.077 Uiso 1 1 calc R . . . .
N00Z N 0.5881(3) 0.61962(16) 0.8263(6) 0.1020(13) Uani 1 1 d . . . . .
C010 C 0.8430(2) 0.58317(13) 0.7800(5) 0.0684(10) Uani 1 1 d . . . . .
H01A H 0.843531 0.591574 0.895449 0.082 Uiso 1 1 calc R . . . .
H01B H 0.828410 0.549345 0.767632 0.082 Uiso 1 1 calc R . . . .
C011 C 0.6429(2) 0.49506(14) 0.6087(5) 0.0694(10) Uani 1 1 d . . . . .
H01C H 0.656529 0.513755 0.708047 0.083 Uiso 1 1 calc R . . . .
H01D H 0.604329 0.513721 0.534095 0.083 Uiso 1 1 calc R . . . .
C012 C 0.9894(2) 0.78737(14) 0.9957(5) 0.0671(10) Uani 1 1 d . . . . .
H012 H 1.034447 0.797082 1.070121 0.081 Uiso 1 1 calc R . . . .
C013 C 0.5224(3) 0.62314(14) 0.7660(5) 0.0718(10) Uani 1 1 d . . . . .
C014 C 0.3752(3) 0.44513(16) 0.8239(5) 0.0769(11) Uani 1 1 d . . . . .
H014 H 0.322306 0.442238 0.864406 0.092 Uiso 1 1 calc R . . . .
C015 C 0.2047(3) 0.67302(15) 0.7137(5) 0.0740(11) Uani 1 1 d . . . . .
H01E H 0.155706 0.655023 0.666844 0.089 Uiso 1 1 calc R . . . .
H01F H 0.186430 0.705527 0.735875 0.089 Uiso 1 1 calc R . . . .
C016 C 0.4898(3) 0.40892(14) 0.7091(5) 0.0762(11) Uani 1 1 d . . . . .
H016 H 0.515081 0.381498 0.669860 0.091 Uiso 1 1 calc R . . . .
C017 C 0.3001(3) 0.68873(17) 0.3369(5) 0.0761(11) Uani 1 1 d . . . . .
H01G H 0.312551 0.654774 0.324629 0.091 Uiso 1 1 calc R . . . .
H01H H 0.276498 0.700826 0.230785 0.091 Uiso 1 1 calc R . . . .
C018 C 0.2378(3) 0.69452(19) 0.4566(5) 0.0843(12) Uani 1 1 d . . . . .
H01I H 0.227093 0.728545 0.472298 0.101 Uiso 1 1 calc R . . . .
H01J H 0.184690 0.679514 0.414656 0.101 Uiso 1 1 calc R . . . .
C019 C 0.4142(3) 0.40606(15) 0.7672(6) 0.0840(13) Uani 1 1 d . . . . .
H019 H 0.387420 0.376241 0.768835 0.101 Uiso 1 1 calc R . . . .
C01A C 0.9986(3) 0.51755(16) 0.7631(7) 0.0937(15) Uani 1 1 d . . . . .
H01K H 0.996472 0.516516 0.644015 0.112 Uiso 1 1 calc R . . . .
H01L H 1.054081 0.506030 0.807159 0.112 Uiso 1 1 calc R . . . .
C01B C 0.2388(3) 0.65059(17) 0.8651(5) 0.0842(12) Uani 1 1 d . . . . .
H01M H 0.290573 0.666953 0.907233 0.101 Uiso 1 1 calc R . . . .
H01N H 0.198225 0.653242 0.946516 0.101 Uiso 1 1 calc R . . . .
C01C C 0.7192(3) 0.48419(17) 0.5326(5) 0.0756(11) Uani 1 1 d . . . . .
H01O H 0.706956 0.460607 0.445890 0.091 Uiso 1 1 calc R . . . .
H01P H 0.740298 0.513148 0.483762 0.091 Uiso 1 1 calc R . . . .
C01D C 0.9880(3) 0.56727(16) 0.8156(7) 0.0907(14) Uani 1 1 d . . . . .
H01Q H 0.977766 0.567355 0.930909 0.109 Uiso 1 1 calc R . . . .
H01R H 1.040465 0.584634 0.805521 0.109 Uiso 1 1 calc R . . . .
C01E C 0.3034(3) 0.52835(18) 0.9346(5) 0.0888(14) Uani 1 1 d . . . . .
H01S H 0.306526 0.507545 1.030440 0.107 Uiso 1 1 calc R . . . .
H01T H 0.259993 0.515982 0.853612 0.107 Uiso 1 1 calc R . . . .
C01F C 0.9203(3) 0.44699(17) 0.7157(7) 0.0976(15) Uani 1 1 d . . . . .
H01U H 0.902715 0.420881 0.783808 0.117 Uiso 1 1 calc R . . . .
H01V H 0.971804 0.437024 0.669486 0.117 Uiso 1 1 calc R . . . .
C01G C 0.8548(3) 0.4555(2) 0.5838(7) 0.0979(15) Uani 1 1 d . . . . .
H01W H 0.871215 0.481977 0.516044 0.118 Uiso 1 1 calc R . . . .
H01X H 0.847373 0.427002 0.515047 0.118 Uiso 1 1 calc R . . . .
C01H C 0.2829(4) 0.5778(2) 0.9806(5) 0.1021(16) Uani 1 1 d . . . . .
H01Y H 0.238350 0.577529 1.054508 0.123 Uiso 1 1 calc R . . . .
H H 0.332635 0.593224 1.036092 0.123 Uiso 1 1 calc R . . . .
C01I C 0.4407(3) 0.62796(19) 0.6861(7) 0.1000(15) Uani 1 1 d . . . . .
H01Z H 0.428813 0.601195 0.613034 0.150 Uiso 1 1 calc GR . . . .
HA H 0.437070 0.657414 0.624173 0.150 Uiso 1 1 calc GR . . . .
HB H 0.399973 0.628585 0.766262 0.150 Uiso 1 1 calc GR . . . .


_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
O001 C00G 1.372(4) . ?
O001 C00T 1.423(4) . ?
O002 C00F 1.355(4) . ?
O002 C00Y 1.426(4) . ?
O003 C00R 1.409(5) . ?
O003 C017 1.414(5) . ?
O004 C015 1.412(5) . ?
O004 C018 1.380(5) . ?
O005 C00N 1.358(5) . ?
O005 C01E 1.424(6) . ?
O006 C00V 1.361(5) . ?
O006 C011 1.416(5) . ?
O007 C01C 1.400(5) . ?
O007 C01G 1.407(6) . ?
O008 C010 1.412(5) . ?
O008 C01D 1.412(5) . ?
O009 C01B 1.414(6) . ?
O009 C01H 1.413(5) . ?
O00A C01A 1.392(6) . ?
O00A C01F 1.429(6) . ?
N00B O00D 1.198(4) . ?
N00B O00H 1.207(5) . ?
N00B C00Q 1.480(5) . ?
C00C C00E 1.425(5) . ?
C00C C00K 1.402(5) . ?
C00C C00O 1.424(5) . ?
C00E C00F 1.427(4) . ?
C00E C00L 1.455(5) . ?
C00F C00J 1.382(5) . ?
C00G C00J 1.389(5) . ?
C00G C00K 1.373(5) . ?
C00I C00M 1.451(5) . ?
C00I C00O 1.350(5) . ?
C00I C00U 1.436(5) . ?
C00L C00M 1.423(5) . ?
C00L C00P 1.413(5) . ?
C00M C00W 1.403(5) . ?
C00N C00X 1.398(6) . ?
C00N C014 1.378(6) . ?
C00P C00Q 1.364(5) . ?
C00Q C012 1.391(5) . ?
C00R C00T 1.498(5) . ?
N00S C00U 1.137(5) . ?
C00V C00X 1.375(6) . ?
C00V C016 1.393(5) . ?
C00W C012 1.356(5) . ?
C00Y C010 1.498(5) . ?
N00Z C013 1.133(5) . ?
C011 C01C 1.471(6) . ?
C013 C01I 1.427(7) . ?
C014 C019 1.379(6) . ?
C015 C01B 1.472(6) . ?
C016 C019 1.356(6) . ?
C017 C018 1.491(7) . ?
C01A C01D 1.490(7) . ?
C01E C01H 1.496(7) . ?
C01F C01G 1.470(8) . ?

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
C00G O001 C00T 118.0(3) . . ?
C00F O002 C00Y 120.6(3) . . ?
C00R O003 C017 113.1(3) . . ?
C018 O004 C015 113.6(3) . . ?
C00N O005 C01E 117.9(3) . . ?
C00V O006 C011 119.3(3) . . ?
C01C O007 C01G 112.6(3) . . ?
C010 O008 C01D 114.4(4) . . ?
C01H O009 C01B 113.1(3) . . ?
C01A O00A C01F 114.9(4) . . ?
O00D N00B O00H 122.1(4) . . ?
O00D N00B C00Q 119.1(4) . . ?
O00H N00B C00Q 118.7(3) . . ?
C00K C00C C00E 122.9(3) . . ?
C00K C00C C00O 117.9(3) . . ?
C00O C00C C00E 119.2(3) . . ?
C00C C00E C00F 115.2(3) . . ?
C00C C00E C00L 119.3(3) . . ?
C00F C00E C00L 125.5(3) . . ?
O002 C00F C00E 116.7(3) . . ?
O002 C00F C00J 122.0(3) . . ?
C00J C00F C00E 121.3(3) . . ?
O001 C00G C00J 115.1(3) . . ?
O001 C00G C00K 124.6(3) . . ?
C00K C00G C00J 120.2(3) . . ?
C00O C00I C00M 120.9(3) . . ?
C00O C00I C00U 119.7(3) . . ?
C00U C00I C00M 119.4(3) . . ?
C00F C00J C00G 121.2(3) . . ?
C00G C00K C00C 119.1(3) . . ?
C00M C00L C00E 119.5(3) . . ?
C00P C00L C00E 124.1(3) . . ?
C00P C00L C00M 116.4(3) . . ?
C00L C00M C00I 118.8(3) . . ?
C00W C00M C00I 120.3(3) . . ?
C00W C00M C00L 120.9(3) . . ?
O005 C00N C00X 115.1(3) . . ?
O005 C00N C014 125.1(4) . . ?
C014 C00N C00X 119.8(4) . . ?
C00I C00O C00C 122.0(3) . . ?
C00Q C00P C00L 120.1(3) . . ?
C00P C00Q N00B 118.6(3) . . ?
C00P C00Q C012 123.5(3) . . ?
C012 C00Q N00B 117.8(3) . . ?
O003 C00R C00T 109.2(3) . . ?
O001 C00T C00R 109.5(3) . . ?
N00S C00U C00I 177.9(4) . . ?
O006 C00V C00X 125.1(3) . . ?
O006 C00V C016 115.2(3) . . ?
C00X C00V C016 119.7(4) . . ?
C012 C00W C00M 121.4(3) . . ?
C00V C00X C00N 120.1(3) . . ?
O002 C00Y C010 107.6(3) . . ?
O008 C010 C00Y 108.9(3) . . ?
O006 C011 C01C 108.0(3) . . ?
C00W C012 C00Q 117.6(3) . . ?
N00Z C013 C01I 178.4(5) . . ?
C00N C014 C019 119.0(4) . . ?
O004 C015 C01B 110.2(3) . . ?
C019 C016 C00V 119.4(4) . . ?
O003 C017 C018 111.2(4) . . ?
O004 C018 C017 111.1(3) . . ?
C016 C019 C014 122.0(4) . . ?
O00A C01A C01D 112.3(4) . . ?
O009 C01B C015 110.0(4) . . ?
O007 C01C C011 109.6(3) . . ?
O008 C01D C01A 113.9(4) . . ?
O005 C01E C01H 107.3(4) . . ?
O00A C01F C01G 112.6(4) . . ?
O007 C01G C01F 109.5(4) . . ?
O009 C01H C01E 107.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0804-1_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2360348'
loop_
_audit_author_name
_audit_author_address
'Simei Wu'
;Anhui University
China
;
_audit_update_record             
;
2024-06-04 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_audit_creation_date             2024-06-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H41 N2 O12'
_chemical_formula_sum            'C37 H41 N2 O12'
_chemical_formula_weight         705.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   31.3061(14)
_cell_length_b                   4.7010(2)
_cell_length_c                   26.9834(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.029(4)
_cell_angle_gamma                90
_cell_volume                     3965.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26704
_cell_measurement_temperature    120
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      69.69
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33433
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        62.495
_diffrn_reflns_theta_max         62.495
_diffrn_reflns_theta_min         4.217
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4573
_reflns_number_total             6179
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6179
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0976
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1015P)²+14.9600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2360
_refine_ls_wR_factor_ref         0.2716
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N00I \\sim O001: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O01H \\sim C02V \\sim C02R: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
3. Rigid body (RIGU) restrains
 N00I, O001
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O01H, C02V
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H02P)=1-FVAR(1)
 Sof(C02Y)=Sof(H02Q)=Sof(H02R)=Sof(H02W)=FVAR(1)
 Sof(H02N)=Sof(H02O)=Sof(O01I)=1-FVAR(2)
 Sof(O01H)=Sof(H02S)=Sof(H02V)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B), C017(H01C,H01D), C018(H01E,H01F), C01O(H01H,H01I), C01P(H01J,
 H01K), C01U(H01M,H01O), C026(H02A,H02B), C029(H02C,H02D), C02D(H02E,H02F),
 C02G(H02H,H02I), C02R(H02L,H02M), C02Y(H02Q,H02R), C02Z(H02T,H02X), C0AA(H0AA,
 H0AB)
5.b Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00W(H00W), C015(H015), C01F(H01G), C01L(H01L), C01N(H01N),
 C01X(H01X), C01Y(H01Y), C02E(H02G), C02H(H02J), C02J(H02K), C02S(H02S),
 C02S(H02N), C02U(H02U), C02V(H02O)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O -0.52616(11) 0.5436(8) -1.81107(13) 0.0545(8) Uani 1 1 d . U . . .
O003 O -0.46875(11) 0.5353(8) -1.76216(12) 0.0515(9) Uani 1 1 d . . . . .
O005 O -0.35921(11) -1.0494(8) -2.07293(12) 0.0545(10) Uani 1 1 d . . . . .
O006 O -0.26453(10) -1.1510(8) -1.93092(13) 0.0485(9) Uani 1 1 d . . . . .
O007 O -0.13272(11) -1.0336(8) -2.23486(13) 0.0538(9) Uani 1 1 d . . . . .
O008 O -0.22087(11) -1.1974(8) -2.26021(13) 0.0515(9) Uani 1 1 d . . . . .
O00B O -0.36212(11) -0.9730(8) -2.17657(13) 0.0545(9) Uani 1 1 d . . . . .
O00C O -0.17884(11) -1.2872(9) -1.90231(14) 0.0585(10) Uani 1 1 d . . . . .
O00E O -0.32109(11) -1.2039(9) -2.29140(13) 0.0592(10) Uani 1 1 d . . . . .
O00X O -0.05146(16) -0.6212(11) -2.09396(19) 0.0873(15) Uani 1 1 d . . . . .
O01H O -0.0899(3) -1.159(3) -1.8969(3) 0.0736(14) Uani 0.642(15) 1 d . U P A 1
O024 O -0.05888(17) -0.9011(14) -1.97826(19) 0.1034(19) Uani 1 1 d . . . . .
N021 N -0.45420(16) -0.3322(12) -2.01794(19) 0.0717(15) Uani 1 1 d . . . . .
N00I N -0.48979(13) 0.4591(9) -1.79984(16) 0.0501(9) Uani 1 1 d . U . . .
C00M C -0.35775(15) -0.6986(10) -1.95112(18) 0.0415(11) Uani 1 1 d . . . . .
C00S C -0.41435(15) -0.3316(10) -1.93124(16) 0.0396(11) Uani 1 1 d . . . . .
C00T C -0.48972(15) 0.2082(11) -1.87889(18) 0.0441(12) Uani 1 1 d . . . . .
H00T H -0.515158 0.307189 -1.889055 0.053 Uiso 1 1 calc R U . . .
C00W C -0.37974(14) -0.4917(10) -1.92054(17) 0.0396(11) Uani 1 1 d . . . . .
H00W H -0.367381 -0.467749 -1.887888 0.048 Uiso 1 1 calc R U . . .
C013 C -0.28301(16) -1.1784(12) -2.31707(19) 0.0513(13) Uani 1 1 d . . . . .
H01A H -0.274121 -0.976297 -2.316776 0.062 Uiso 1 1 calc R U . . .
H01B H -0.289063 -1.234537 -2.352102 0.062 Uiso 1 1 calc R U . . .
C015 C -0.32213(14) -0.8329(10) -1.92926(18) 0.0415(11) Uani 1 1 d . . . . .
H015 H -0.313191 -0.788681 -1.895961 0.050 Uiso 1 1 calc R U . . .
C016 C -0.47023(15) 0.2514(10) -1.83266(18) 0.0412(11) Uani 1 1 d . . . . .
C017 C -0.39348(17) -0.9040(12) -2.09943(18) 0.0500(13) Uani 1 1 d . . . . .
H01C H -0.386758 -0.699053 -2.102194 0.060 Uiso 1 1 calc R U . . .
H01D H -0.420255 -0.924071 -2.081795 0.060 Uiso 1 1 calc R U . . .
C018 C -0.24014(16) -1.3529(11) -1.9570(2) 0.0490(12) Uani 1 1 d . . . . .
H01E H -0.224778 -1.256344 -1.983360 0.059 Uiso 1 1 calc R U . . .
H01F H -0.259311 -1.498304 -1.972690 0.059 Uiso 1 1 calc R U . . .
C019 C -0.29924(14) -1.0320(10) -1.95543(18) 0.0417(11) Uani 1 1 d . . . . .
C01A C -0.34853(16) -0.9639(11) -2.02575(17) 0.0446(12) Uani 1 1 d . . . . .
C01B C -0.10105(16) -0.8727(12) -2.2129(2) 0.0526(14) Uani 1 1 d . . . . .
C01F C -0.47106(15) 0.0149(11) -1.91043(18) 0.0455(12) Uani 1 1 d . . . . .
H01G H -0.484354 -0.019286 -1.942341 0.055 Uiso 1 1 calc R U . . .
C01I C -0.43372(15) -0.1286(10) -1.89656(16) 0.0394(11) Uani 1 1 d . . . . .
C01L C -0.31228(15) -1.0996(11) -2.00401(18) 0.0449(12) Uani 1 1 d . . . . .
H01L H -0.296937 -1.235256 -2.022184 0.054 Uiso 1 1 calc R U . . .
C01N C -0.41458(15) -0.0740(11) -1.84859(18) 0.0430(11) Uani 1 1 d . . . . .
H01N H -0.388895 -0.169184 -1.838121 0.052 Uiso 1 1 calc R U . . .
C01O C -0.36111(17) -1.1315(13) -2.2211(2) 0.0553(14) Uani 1 1 d . . . . .
H01H H -0.386780 -1.089591 -2.242862 0.066 Uiso 1 1 calc R U . . .
H01I H -0.360653 -1.337768 -2.213684 0.066 Uiso 1 1 calc R U . . .
C01P C -0.15992(17) -1.1887(12) -2.2037(2) 0.0554(14) Uani 1 1 d . . . . .
H01J H -0.176698 -1.055135 -2.184080 0.066 Uiso 1 1 calc R U . . .
H01K H -0.142487 -1.309594 -2.180408 0.066 Uiso 1 1 calc R U . . .
C01U C -0.39855(16) -1.0348(12) -2.14967(18) 0.0475(12) Uani 1 1 d . . . . .
H01M H -0.401909 -1.243316 -2.146576 0.057 Uiso 1 1 calc R U . . .
H01O H -0.424496 -0.958219 -2.167534 0.057 Uiso 1 1 calc R U . . .
C01X C -0.43296(15) 0.1161(10) -1.81707(17) 0.0420(11) Uani 1 1 d . . . . .
H01X H -0.420048 0.152933 -1.785061 0.050 Uiso 1 1 calc R U . . .
C01Y C -0.37072(16) -0.7665(11) -2.00026(18) 0.0454(12) Uani 1 1 d . . . . .
H01Y H -0.394953 -0.675226 -2.015822 0.054 Uiso 1 1 calc R U . . .
C026 C -0.24676(16) -1.3545(12) -2.2959(2) 0.0512(13) Uani 1 1 d . . . . .
H02A H -0.258238 -1.525659 -2.279838 0.061 Uiso 1 1 calc R U . . .
H02B H -0.228916 -1.418253 -2.322980 0.061 Uiso 1 1 calc R U . . .
C027 C -0.06154(19) -0.6699(14) -2.1433(2) 0.0660(17) Uani 1 1 d . . . . .
C029 C -0.18930(18) -1.3695(12) -2.2355(2) 0.0556(14) Uani 1 1 d . . . . .
H02C H -0.172795 -1.472039 -2.260199 0.067 Uiso 1 1 calc R U . . .
H02D H -0.203206 -1.512227 -2.214712 0.067 Uiso 1 1 calc R U . . .
C02D C -0.20862(16) -1.4917(12) -1.9205(2) 0.0554(14) Uani 1 1 d . . . . .
H02E H -0.223903 -1.573629 -1.892620 0.067 Uiso 1 1 calc R U . . .
H02F H -0.193538 -1.647649 -1.936928 0.067 Uiso 1 1 calc R U . . .
C02E C -0.0350(2) -0.5257(14) -2.1759(3) 0.076(2) Uani 1 1 d . . . . .
H02G H -0.012123 -0.408810 -2.163283 0.091 Uiso 1 1 calc R U . . .
C02G C -0.32103(17) -1.0467(14) -2.24643(19) 0.0563(14) Uani 1 1 d . . . . .
H02H H -0.321172 -0.839918 -2.253403 0.068 Uiso 1 1 calc R U . . .
H02I H -0.295265 -1.092430 -2.225064 0.068 Uiso 1 1 calc R U . . .
C02H C -0.09430(17) -0.8404(13) -2.1615(2) 0.0565(14) Uani 1 1 d . . . . .
H02J H -0.112198 -0.935475 -2.139452 0.068 Uiso 1 1 calc R U . . .
C02J C -0.07490(17) -0.7287(13) -2.2448(3) 0.0626(15) Uani 1 1 d . . . . .
H02K H -0.079534 -0.750041 -2.279726 0.075 Uiso 1 1 calc R U . . .
C02K C -0.43625(16) -0.3355(12) -1.9795(2) 0.0529(14) Uani 1 1 d . . . . .
C02R C -0.1478(2) -1.4077(16) -1.8682(2) 0.0735(13) Uani 1 1 d . U . . .
H02L H -0.134364 -1.573704 -1.883721 0.088 Uiso 1 1 calc R U . . .
H02M H -0.161987 -1.475024 -1.838451 0.088 Uiso 1 1 calc R U . . .
C02S C -0.0549(2) -1.028(2) -1.8931(3) 0.090(2) Uani 1 1 d . . . . .
H02S H -0.039726 -1.023311 -1.861648 0.108 Uiso 0.642(15) 1 calc R U P A 1
H02N H -0.037248 -1.141387 -1.871223 0.108 Uiso 0.358(15) 1 calc R U P A 2
C02U C -0.04292(19) -0.5586(14) -2.2264(3) 0.0684(17) Uani 1 1 d . . . . .
H02U H -0.025636 -0.459993 -2.248656 0.082 Uiso 1 1 calc R U . . .
C02V C -0.1152(2) -1.2020(16) -1.8536(3) 0.0736(13) Uani 1 1 d . U . . .
H02O H -0.104068 -1.205042 -1.820146 0.088 Uiso 0.358(15) 1 calc R U P A 2
H02V H -0.091(3) -1.28(2) -1.835(4) 0.088 Uiso 0.642(15) 1 d . U P A 1
C02W C -0.0747(4) -0.772(2) -2.0600(3) 0.104(3) Uani 1 1 d . . . . .
C02Y C -0.0470(6) -0.702(3) -2.0116(4) 0.079(5) Uani 0.71(3) 1 d . . P B 1
H02Q H -0.016104 -0.717246 -2.017429 0.095 Uiso 0.71(3) 1 calc R U P B 1
H02R H -0.053063 -0.507427 -1.999795 0.095 Uiso 0.71(3) 1 calc R U P B 1
C02Z C -0.0376(3) -0.891(2) -1.9324(3) 0.102(3) Uani 1 1 d . . . . .
H02T H -0.034036 -0.687756 -1.923239 0.123 Uiso 1 1 calc R U . . .
H02X H -0.008552 -0.969113 -1.936038 0.123 Uiso 1 1 calc R U . . .
C0AA C -0.0759(11) -0.688(7) -2.0020(11) 0.080(12) Uani 0.29(3) 1 d . . P B 2
H0AA H -0.059341 -0.511738 -1.994929 0.095 Uiso 0.29(3) 1 calc R U P B 2
H0AB H -0.105733 -0.657577 -1.992621 0.095 Uiso 0.29(3) 1 calc R U P B 2
H02W H -0.104(4) -0.72(3) -2.059(4) 0.095 Uiso 0.71(3) 1 d . U P B 1
H02P H -0.072(8) -0.98(6) -2.077(10) 0.095 Uiso 0.29(3) 1 d . U P B 2
O01I O -0.0990(4) -1.000(3) -1.8853(4) 0.051(4) Uani 0.358(15) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 N00I 1.229(5) . ?
O003 N00I 1.235(5) . ?
O005 C017 1.431(6) . ?
O005 C01A 1.360(6) . ?
O006 C018 1.427(6) . ?
O006 C019 1.362(5) . ?
O007 C01B 1.358(6) . ?
O007 C01P 1.428(7) . ?
O008 C026 1.430(6) . ?
O008 C029 1.416(6) . ?
O00B C01O 1.415(6) . ?
O00B C01U 1.414(6) . ?
O00C C02D 1.409(7) . ?
O00C C02R 1.420(7) . ?
O00E C013 1.415(6) . ?
O00E C02G 1.421(6) . ?
O00X C027 1.371(8) . ?
O00X C02W 1.395(11) . ?
O01H C02S 1.258(10) . ?
O01H C02V 1.460(11) . ?
O024 C02Y 1.365(11) . ?
O024 C02Z 1.375(8) . ?
O024 C0AA 1.29(3) . ?
N021 C02K 1.153(6) . ?
N00I C016 1.473(7) . ?
C00M C00W 1.470(7) . ?
C00M C015 1.386(7) . ?
C00M C01Y 1.403(7) . ?
C00S C00W 1.338(7) . ?
C00S C01I 1.488(7) . ?
C00S C02K 1.440(7) . ?
C00T H00T 0.9500 . ?
C00T C016 1.375(7) . ?
C00T C01F 1.394(7) . ?
C00W H00W 0.9500 . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C026 1.494(8) . ?
C015 H015 0.9500 . ?
C015 C019 1.393(7) . ?
C016 C01X 1.375(7) . ?
C017 H01C 0.9900 . ?
C017 H01D 0.9900 . ?
C017 C01U 1.489(7) . ?
C018 H01E 0.9900 . ?
C018 H01F 0.9900 . ?
C018 C02D 1.506(7) . ?
C019 C01L 1.389(7) . ?
C01A C01L 1.403(7) . ?
C01A C01Y 1.366(7) . ?
C01B C02H 1.400(8) . ?
C01B C02J 1.396(9) . ?
C01F H01G 0.9500 . ?
C01F C01I 1.384(7) . ?
C01I C01N 1.421(6) . ?
C01L H01L 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C01X 1.380(7) . ?
C01O H01H 0.9900 . ?
C01O H01I 0.9900 . ?
C01O C02G 1.514(8) . ?
C01P H01J 0.9900 . ?
C01P H01K 0.9900 . ?
C01P C029 1.490(8) . ?
C01U H01M 0.9900 . ?
C01U H01O 0.9900 . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C026 H02A 0.9900 . ?
C026 H02B 0.9900 . ?
C027 C02E 1.415(10) . ?
C027 C02H 1.372(8) . ?
C029 H02C 0.9900 . ?
C029 H02D 0.9900 . ?
C02D H02E 0.9900 . ?
C02D H02F 0.9900 . ?
C02E H02G 0.9500 . ?
C02E C02U 1.381(10) . ?
C02G H02H 0.9900 . ?
C02G H02I 0.9900 . ?
C02H H02J 0.9500 . ?
C02J H02K 0.9500 . ?
C02J C02U 1.355(8) . ?
C02R H02L 0.9900 . ?
C02R H02M 0.9900 . ?
C02R C02V 1.446(9) . ?
C02S H02S 0.9500 . ?
C02S H02N 0.9500 . ?
C02S C02Z 1.379(10) . ?
C02S O01I 1.415(14) . ?
C02U H02U 0.9500 . ?
C02V H02O 0.9500 . ?
C02V H02V 0.95(11) . ?
C02V O01I 1.391(12) . ?
C02W C02Y 1.563(12) . ?
C02W C0AA 1.62(3) . ?
C02W H02W 0.95(11) . ?
C02W H02P 1.1(3) . ?
C02Y H02Q 0.9900 . ?
C02Y H02R 0.9900 . ?
C02Z H02T 0.9900 . ?
C02Z H02X 0.9900 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01A O005 C017 117.8(4) . . ?
C019 O006 C018 117.9(4) . . ?
C01B O007 C01P 118.1(4) . . ?
C029 O008 C026 112.2(4) . . ?
C01U O00B C01O 112.5(4) . . ?
C02D O00C C02R 111.8(5) . . ?
C013 O00E C02G 114.3(4) . . ?
C027 O00X C02W 116.9(5) . . ?
C02S O01H C02V 120.6(8) . . ?
C02Y O024 C02Z 115.6(7) . . ?
C0AA O024 C02Z 126.0(12) . . ?
O001 N00I O003 123.8(4) . . ?
O001 N00I C016 118.4(4) . . ?
O003 N00I C016 117.8(4) . . ?
C015 C00M C00W 116.9(4) . . ?
C015 C00M C01Y 119.0(5) . . ?
C01Y C00M C00W 124.1(4) . . ?
C00W C00S C01I 125.3(4) . . ?
C00W C00S C02K 122.0(4) . . ?
C02K C00S C01I 112.8(4) . . ?
C016 C00T H00T 121.0 . . ?
C016 C00T C01F 118.0(4) . . ?
C01F C00T H00T 121.0 . . ?
C00M C00W H00W 114.8 . . ?
C00S C00W C00M 130.4(4) . . ?
C00S C00W H00W 114.8 . . ?
O00E C013 H01A 108.7 . . ?
O00E C013 H01B 108.7 . . ?
O00E C013 C026 114.1(5) . . ?
H01A C013 H01B 107.6 . . ?
C026 C013 H01A 108.7 . . ?
C026 C013 H01B 108.7 . . ?
C00M C015 H015 119.5 . . ?
C00M C015 C019 120.9(4) . . ?
C019 C015 H015 119.5 . . ?
C00T C016 N00I 117.7(4) . . ?
C00T C016 C01X 122.6(5) . . ?
C01X C016 N00I 119.7(4) . . ?
O005 C017 H01C 110.2 . . ?
O005 C017 H01D 110.2 . . ?
O005 C017 C01U 107.4(4) . . ?
H01C C017 H01D 108.5 . . ?
C01U C017 H01C 110.2 . . ?
C01U C017 H01D 110.2 . . ?
O006 C018 H01E 110.0 . . ?
O006 C018 H01F 110.0 . . ?
O006 C018 C02D 108.4(4) . . ?
H01E C018 H01F 108.4 . . ?
C02D C018 H01E 110.0 . . ?
C02D C018 H01F 110.0 . . ?
O006 C019 C015 116.6(4) . . ?
O006 C019 C01L 123.5(5) . . ?
C01L C019 C015 119.9(4) . . ?
O005 C01A C01L 114.2(4) . . ?
O005 C01A C01Y 124.5(4) . . ?
C01Y C01A C01L 121.3(4) . . ?
O007 C01B C02H 124.2(5) . . ?
O007 C01B C02J 116.0(5) . . ?
C02J C01B C02H 119.8(5) . . ?
C00T C01F H01G 119.1 . . ?
C01I C01F C00T 121.9(4) . . ?
C01I C01F H01G 119.1 . . ?
C01F C01I C00S 120.6(4) . . ?
C01F C01I C01N 117.9(4) . . ?
C01N C01I C00S 121.5(4) . . ?
C019 C01L C01A 118.8(5) . . ?
C019 C01L H01L 120.6 . . ?
C01A C01L H01L 120.6 . . ?
C01I C01N H01N 119.7 . . ?
C01X C01N C01I 120.6(4) . . ?
C01X C01N H01N 119.7 . . ?
O00B C01O H01H 110.2 . . ?
O00B C01O H01I 110.2 . . ?
O00B C01O C02G 107.5(4) . . ?
H01H C01O H01I 108.5 . . ?
C02G C01O H01H 110.2 . . ?
C02G C01O H01I 110.2 . . ?
O007 C01P H01J 109.9 . . ?
O007 C01P H01K 109.9 . . ?
O007 C01P C029 108.8(5) . . ?
H01J C01P H01K 108.3 . . ?
C029 C01P H01J 109.9 . . ?
C029 C01P H01K 109.9 . . ?
O00B C01U C017 109.4(4) . . ?
O00B C01U H01M 109.8 . . ?
O00B C01U H01O 109.8 . . ?
C017 C01U H01M 109.8 . . ?
C017 C01U H01O 109.8 . . ?
H01M C01U H01O 108.2 . . ?
C016 C01X C01N 119.1(4) . . ?
C016 C01X H01X 120.5 . . ?
C01N C01X H01X 120.5 . . ?
C00M C01Y H01Y 120.0 . . ?
C01A C01Y C00M 120.1(5) . . ?
C01A C01Y H01Y 120.0 . . ?
O008 C026 C013 111.3(4) . . ?
O008 C026 H02A 109.4 . . ?
O008 C026 H02B 109.4 . . ?
C013 C026 H02A 109.4 . . ?
C013 C026 H02B 109.4 . . ?
H02A C026 H02B 108.0 . . ?
O00X C027 C02E 114.2(6) . . ?
O00X C027 C02H 125.0(7) . . ?
C02H C027 C02E 120.7(6) . . ?
O008 C029 C01P 109.8(5) . . ?
O008 C029 H02C 109.7 . . ?
O008 C029 H02D 109.7 . . ?
C01P C029 H02C 109.7 . . ?
C01P C029 H02D 109.7 . . ?
H02C C029 H02D 108.2 . . ?
O00C C02D C018 109.3(4) . . ?
O00C C02D H02E 109.8 . . ?
O00C C02D H02F 109.8 . . ?
C018 C02D H02E 109.8 . . ?
C018 C02D H02F 109.8 . . ?
H02E C02D H02F 108.3 . . ?
C027 C02E H02G 120.7 . . ?
C02U C02E C027 118.5(6) . . ?
C02U C02E H02G 120.7 . . ?
O00E C02G C01O 106.6(4) . . ?
O00E C02G H02H 110.4 . . ?
O00E C02G H02I 110.4 . . ?
C01O C02G H02H 110.4 . . ?
C01O C02G H02I 110.4 . . ?
H02H C02G H02I 108.6 . . ?
C01B C02H H02J 120.4 . . ?
C027 C02H C01B 119.2(6) . . ?
C027 C02H H02J 120.4 . . ?
C01B C02J H02K 119.8 . . ?
C02U C02J C01B 120.4(6) . . ?
C02U C02J H02K 119.8 . . ?
N021 C02K C00S 178.3(6) . . ?
O00C C02R H02L 109.4 . . ?
O00C C02R H02M 109.4 . . ?
O00C C02R C02V 111.1(6) . . ?
H02L C02R H02M 108.0 . . ?
C02V C02R H02L 109.4 . . ?
C02V C02R H02M 109.4 . . ?
O01H C02S H02S 118.5 . . ?
O01H C02S C02Z 122.9(7) . . ?
C02Z C02S H02S 118.5 . . ?
C02Z C02S H02N 120.1 . . ?
C02Z C02S O01I 119.9(8) . . ?
O01I C02S H02N 120.1 . . ?
C02E C02U H02U 119.3 . . ?
C02J C02U C02E 121.3(7) . . ?
C02J C02U H02U 119.3 . . ?
O01H C02V H02V 91(7) . . ?
C02R C02V O01H 106.1(7) . . ?
C02R C02V H02O 117.9 . . ?
C02R C02V H02V 115(7) . . ?
O01I C02V C02R 124.3(7) . . ?
O01I C02V H02O 117.9 . . ?
O00X C02W C02Y 98.9(8) . . ?
O00X C02W C0AA 123.4(18) . . ?
O00X C02W H02W 116(7) . . ?
O00X C02W H02P 98(10) . . ?
C02Y C02W H02W 115(7) . . ?
C0AA C02W H02P 129(10) . . ?
O024 C02Y C02W 104.2(8) . . ?
O024 C02Y H02Q 110.9 . . ?
O024 C02Y H02R 110.9 . . ?
C02W C02Y H02Q 110.9 . . ?
C02W C02Y H02R 110.9 . . ?
H02Q C02Y H02R 108.9 . . ?
O024 C02Z C02S 119.0(6) . . ?
O024 C02Z H02T 107.6 . . ?
O024 C02Z H02X 107.6 . . ?
C02S C02Z H02T 107.6 . . ?
C02S C02Z H02X 107.6 . . ?
H02T C02Z H02X 107.0 . . ?
O024 C0AA C02W 105.0(16) . . ?
O024 C0AA H0AA 110.7 . . ?
O024 C0AA H0AB 110.7 . . ?
C02W C0AA H0AA 110.7 . . ?
C02W C0AA H0AB 110.7 . . ?
H0AA C0AA H0AB 108.8 . . ?
C02V O01I C02S 114.7(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 N00I C016 C00T 13.3(7) . . . . ?
O001 N00I C016 C01X -168.8(5) . . . . ?
O003 N00I C016 C00T -167.7(5) . . . . ?
O003 N00I C016 C01X 10.2(7) . . . . ?
O005 C017 C01U O00B -67.2(6) . . . . ?
O005 C01A C01L C019 -178.6(5) . . . . ?
O005 C01A C01Y C00M 178.2(5) . . . . ?
O006 C018 C02D O00C -65.7(5) . . . . ?
O006 C019 C01L C01A -179.9(5) . . . . ?
O007 C01B C02H C027 -179.3(5) . . . . ?
O007 C01B C02J C02U 178.8(5) . . . . ?
O007 C01P C029 O008 -73.4(6) . . . . ?
O00B C01O C02G O00E -178.9(4) . . . . ?
O00C C02R C02V O01H -71.0(8) . . . . ?
O00C C02R C02V O01I -37.2(12) . . . . ?
O00E C013 C026 O008 -91.9(5) . . . . ?
O00X C027 C02E C02U -179.2(6) . . . . ?
O00X C027 C02H C01B -179.8(6) . . . . ?
O00X C02W C02Y O024 -162.9(10) . . . . ?
O00X C02W C0AA O024 -117(2) . . . . ?
O01H C02S C02Z O024 -1.3(17) . . . . ?
N00I C016 C01X C01N -178.8(5) . . . . ?
C00M C015 C019 O006 179.5(4) . . . . ?
C00M C015 C019 C01L -0.5(7) . . . . ?
C00S C01I C01N C01X 179.7(5) . . . . ?
C00T C016 C01X C01N -1.0(8) . . . . ?
C00T C01F C01I C00S -179.4(5) . . . . ?
C00T C01F C01I C01N 0.2(8) . . . . ?
C00W C00M C015 C019 -179.9(4) . . . . ?
C00W C00M C01Y C01A -179.4(5) . . . . ?
C00W C00S C01I C01F -176.2(5) . . . . ?
C00W C00S C01I C01N 4.2(8) . . . . ?
C013 O00E C02G C01O -172.3(5) . . . . ?
C015 C00M C00W C00S -180.0(5) . . . . ?
C015 C00M C01Y C01A 0.4(8) . . . . ?
C015 C019 C01L C01A 0.1(7) . . . . ?
C016 C00T C01F C01I -0.8(8) . . . . ?
C017 O005 C01A C01L -174.6(5) . . . . ?
C017 O005 C01A C01Y 6.3(8) . . . . ?
C018 O006 C019 C015 -179.2(4) . . . . ?
C018 O006 C019 C01L 0.8(7) . . . . ?
C019 O006 C018 C02D -170.3(4) . . . . ?
C01A O005 C017 C01U 179.6(5) . . . . ?
C01B O007 C01P C029 -174.7(4) . . . . ?
C01B C02J C02U C02E 0.8(9) . . . . ?
C01F C00T C016 N00I 179.1(4) . . . . ?
C01F C00T C016 C01X 1.3(8) . . . . ?
C01F C01I C01N C01X 0.1(7) . . . . ?
C01I C00S C00W C00M 179.8(5) . . . . ?
C01I C01N C01X C016 0.3(8) . . . . ?
C01L C01A C01Y C00M -0.9(8) . . . . ?
C01O O00B C01U C017 169.4(4) . . . . ?
C01P O007 C01B C02H -2.5(7) . . . . ?
C01P O007 C01B C02J 179.0(5) . . . . ?
C01U O00B C01O C02G 179.8(4) . . . . ?
C01Y C00M C00W C00S -0.2(9) . . . . ?
C01Y C00M C015 C019 0.2(7) . . . . ?
C01Y C01A C01L C019 0.6(8) . . . . ?
C026 O008 C029 C01P 172.8(5) . . . . ?
C027 O00X C02W C02Y 168.8(9) . . . . ?
C027 O00X C02W C0AA -164.0(13) . . . . ?
C027 C02E C02U C02J -1.2(10) . . . . ?
C029 O008 C026 C013 173.2(5) . . . . ?
C02D O00C C02R C02V 174.5(6) . . . . ?
C02E C027 C02H C01B 0.5(9) . . . . ?
C02G O00E C013 C026 78.0(6) . . . . ?
C02H C01B C02J C02U 0.2(9) . . . . ?
C02H C027 C02E C02U 0.5(9) . . . . ?
C02J C01B C02H C027 -0.9(8) . . . . ?
C02K C00S C00W C00M -1.9(9) . . . . ?
C02K C00S C01I C01F 5.3(7) . . . . ?
C02K C00S C01I C01N -174.2(5) . . . . ?
C02R O00C C02D C018 -179.0(5) . . . . ?
C02R C02V O01I C02S -117.2(10) . . . . ?
C02S O01H C02V C02R -168.1(10) . . . . ?
C02V O01H C02S C02Z -155.4(10) . . . . ?
C02W O00X C027 C02E -175.9(7) . . . . ?
C02W O00X C027 C02H 4.4(10) . . . . ?
C02Y O024 C02Z C02S 162.6(12) . . . . ?
C02Z O024 C02Y C02W 177.8(10) . . . . ?
C02Z O024 C0AA C02W 152.3(11) . . . . ?
C02Z C02S O01I C02V 163.7(9) . . . . ?
C0AA O024 C02Z C02S 114(3) . . . . ?
O01I C02S C02Z O024 -45.1(15) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.217 0.266 0.084 150 45 ' '
2 0.783 -0.011 -0.084 150 45 ' '
3 0.783 0.088 0.416 150 45 ' '
4 0.217 0.084 0.583 150 45 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
