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

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

data_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 1974331'
loop_
_audit_author_name
_audit_author_address
'Daisuke Shimoyama'
;Hiroshima University
Japan
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;

_audit_creation_date             2020-06-16T13:52:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'(C102 H96 O24), 3(C6 H6), 12(C3 H7 N O), 6(C H Cl3), 42(H2 O)'
_chemical_formula_sum            'C162 H288 Cl18 N12 O78'
_chemical_formula_weight         4290.13

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_Int_Tables_number      176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'y, -x+y, z+1/2'
'-x+y, -x, z'
'x-y, x, z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'-y, x-y, -z-1/2'
'x-y, x, -z'
'-x+y, -x, -z-1/2'

_cell_length_a                   20.360(7)
_cell_length_b                   20.360(7)
_cell_length_c                   25.461(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9140(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    5334
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      28.61

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    0.779
_exptl_crystal_F_000             2274

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   none


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_number            29979
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.973
_diffrn_reflns_theta_max         21.106
_diffrn_reflns_theta_full        21.106
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             3394
_reflns_number_gt                1488
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3394
_refine_ls_number_parameters     239
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2802
_refine_ls_R_factor_gt           0.1895
_refine_ls_wR_factor_ref         0.5845
_refine_ls_wR_factor_gt          0.5185
_refine_ls_goodness_of_fit_ref   1.997
_refine_ls_restrained_S_all      2.009
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.099

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C14 C 0.0890(5) 0.2515(6) 0.4055(5) 0.117(4) Uani 1 1 d . . . . .
H14A H 0.097603 0.274594 0.440893 0.141 Uiso 1 1 calc R U . . .
H14B H 0.103163 0.292019 0.379069 0.141 Uiso 1 1 calc R U . . .
C15 C -0.0464(7) 0.2255(6) 0.4031(6) 0.110(4) Uani 1 1 d . . . . .
H15 H -0.024638 0.268231 0.377305 0.132 Uiso 1 1 calc R U . . .
N101 N 0.8338(8) 0.5135(6) 0.4484(5) 0.176(5) Uani 1 1 d . . . . .
C13 C 0.0031(8) 0.1895(8) 0.3989(6) 0.158(5) Uani 1 1 d . . . . .
H13A H -0.00473 0.164529 0.364324 0.189 Uiso 1 1 calc R U . . .
H13B H -0.011485 0.150349 0.426521 0.189 Uiso 1 1 calc R U . . .
C16 C 0.1418(7) 0.2106(6) 0.3976(6) 0.140(5) Uani 1 1 d . . . . .
H16A H 0.129138 0.171645 0.425078 0.168 Uiso 1 1 calc R U . . .
H16B H 0.131299 0.185433 0.362906 0.168 Uiso 1 1 calc R U . . .
C101 C 0.8501(8) 0.5843(8) 0.4869(8) 0.211(9) Uani 1 1 d . . . . .
H10A H 0.806122 0.591749 0.486561 0.317 Uiso 1 1 calc R U . . .
H10B H 0.85895 0.573067 0.52278 0.317 Uiso 1 1 calc R U . . .
H10C H 0.894941 0.630483 0.47445 0.317 Uiso 1 1 calc R U . . .
O101 O 0.8675(7) 0.4341(8) 0.4148(6) 0.229(6) Uani 1 1 d . . . . .
C102 C 0.8799(9) 0.4908(11) 0.4410(8) 0.177(8) Uani 1 1 d . . . . .
H102 H 0.928495 0.519203 0.456763 0.212 Uiso 1 1 calc R U . . .
C103 C 0.7540(10) 0.4740(9) 0.4295(10) 0.295(15) Uani 1 1 d . . . . .
H10D H 0.729481 0.502816 0.440165 0.443 Uiso 1 1 calc R U . . .
H10E H 0.753411 0.470211 0.391117 0.443 Uiso 1 1 calc R U . . .
H10F H 0.726658 0.423051 0.44476 0.443 Uiso 1 1 calc R U . . .
O1 O 0.3527(5) 0.4185(5) 0.5914(4) 0.132(3) Uani 1 1 d D . . . .
H1A H 0.352874 0.459845 0.592318 0.198 Uiso 1 1 calc R U . . .
O2 O 0.3530(6) 0.4191(5) 0.4073(4) 0.140(3) Uani 1 1 d D . . . .
H2 H 0.371352 0.465948 0.411945 0.21 Uiso 1 1 calc R U . . .
C4 C 0.2531(6) 0.1587(7) 0.4016(5) 0.110(4) Uani 1 1 d . . . . .
H4 H 0.216438 0.135806 0.428651 0.133 Uiso 1 1 calc R U . . .
O3 O 0.3422(6) 0.3363(6) 0.3235(4) 0.172(4) Uani 1 1 d D . . . .
H3 H 0.342163 0.3358 0.290463 0.259 Uiso 1 1 calc R U . . .
O4 O -0.1328(6) 0.2608(5) 0.3266(5) 0.167(4) Uani 1 1 d D . . . .
H4A H -0.106099 0.26989 0.299542 0.251 Uiso 1 1 calc R U . . .
C6 C 0.2263(7) 0.2714(8) 0.4015(6) 0.112(4) Uani 1 1 d . . . . .
H6 H 0.235084 0.312355 0.375939 0.135 Uiso 1 1 calc R U . . .
C12 C 0.2302(7) 0.2739(7) 0.4994(8) 0.106(4) Uani 1 1 d . . . . .
H12 H 0.189032 0.223225 0.500011 0.127 Uiso 1 1 calc R U . . .
C9 C 0.3503(8) 0.4190(8) 0.4988(10) 0.127(6) Uani 1 1 d . . . . .
H9 H 0.390954 0.469974 0.49838 0.152 Uiso 1 1 calc R U . . .
C11 C 0.2590(7) 0.3087(8) 0.5479(7) 0.097(4) Uani 1 1 d . . . . .
C7 C 0.2566(8) 0.3071(8) 0.4503(7) 0.102(4) Uani 1 1 d . . . . .
C5 C 0.2709(9) 0.2307(9) 0.3794(9) 0.181(7) Uani 1 1 d . . . . .
C10 C 0.3219(8) 0.3828(8) 0.5460(8) 0.117(5) Uani 1 1 d D . . . .
C8 C 0.3202(8) 0.3818(10) 0.4522(8) 0.115(5) Uani 1 1 d D . . . .
C3 C -0.1235(8) 0.1689(9) 0.3814(7) 0.151(6) Uani 1 1 d . . . . .
C1 C 0.3647(8) 0.2327(10) 0.3196(7) 0.158(6) Uani 1 1 d . . . . .
H1 H 0.39988 0.256347 0.291785 0.19 Uiso 1 1 calc R U . . .
C2 C -0.1610(9) 0.1860(9) 0.3415(7) 0.144(5) Uani 1 1 d D . . . .
C17 C 0.3260(10) 0.2639(9) 0.3427(7) 0.169(6) Uani 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C14 C13 1.572(16) . ?
C14 C16 1.670(15) . ?
C15 C11 1.440(15) 11_556 ?
C15 C3 1.512(16) . ?
C15 C13 1.517(15) . ?
N101 C102 1.250(16) . ?
N101 C103 1.486(18) . ?
N101 C101 1.634(19) . ?
C16 C6 1.539(15) . ?
O101 C102 1.245(18) . ?
O1 C10 1.341(12) . ?
O2 C8 1.350(12) . ?
C4 C3 1.411(16) 5 ?
C4 C5 1.438(18) . ?
O3 C17 1.428(13) . ?
O4 C2 1.386(12) . ?
C6 C7 1.416(15) . ?
C6 C5 1.606(19) . ?
C12 C7 1.397(14) . ?
C12 C11 1.397(14) . ?
C9 C8 1.376(16) . ?
C9 C10 1.378(17) . ?
C11 C10 1.410(18) . ?
C7 C8 1.423(19) . ?
C5 C17 1.352(18) . ?
C3 C2 1.414(17) . ?
C1 C17 1.367(18) . ?
C1 C2 1.430(18) 5 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 C14 C16 108.8(9) . . ?
C11 C15 C3 113.6(11) 11_556 . ?
C11 C15 C13 119.3(12) 11_556 . ?
C3 C15 C13 107.1(11) . . ?
C102 N101 C103 124.8(15) . . ?
C102 N101 C101 123.9(16) . . ?
C103 N101 C101 110.9(14) . . ?
C15 C13 C14 110.2(11) . . ?
C6 C16 C14 109.3(8) . . ?
O101 C102 N101 125.6(18) . . ?
C3 C4 C5 117.2(13) 5 . ?
C7 C6 C16 119.5(12) . . ?
C7 C6 C5 111.0(11) . . ?
C16 C6 C5 104.8(11) . . ?
C7 C12 C11 125.7(13) . . ?
C8 C9 C10 120.4(14) . . ?
C12 C11 C10 116.1(13) . . ?
C12 C11 C15 122.1(14) . 9_556 ?
C10 C11 C15 121.8(17) . 9_556 ?
C12 C7 C6 125.1(14) . . ?
C12 C7 C8 114.3(13) . . ?
C6 C7 C8 120.6(17) . . ?
C17 C5 C4 120.2(16) . . ?
C17 C5 C6 121.8(16) . . ?
C4 C5 C6 118.0(15) . . ?
O1 C10 C9 120.3(17) . . ?
O1 C10 C11 118.6(18) . . ?
C9 C10 C11 121.0(15) . . ?
O2 C8 C9 117.5(17) . . ?
O2 C8 C7 120.2(18) . . ?
C9 C8 C7 122.4(14) . . ?
C4 C3 C2 118.6(13) 3 . ?
C4 C3 C15 117.5(13) 3 . ?
C2 C3 C15 123.9(14) . . ?
C17 C1 C2 113.3(15) . 5 ?
O4 C2 C3 119.3(16) . . ?
O4 C2 C1 116.1(16) . 3 ?
C3 C2 C1 124.1(13) . 3 ?
C5 C17 C1 126.3(16) . . ?
C5 C17 O3 117.2(17) . . ?
C1 C17 O3 116.3(16) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./







# END of CIF
####################################################################### 
# 
# 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_platon_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1974333'
loop_
_audit_author_name
_audit_author_address
'Daisuke Shimoyama'
;Hiroshima University
Japan
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;

_audit_creation_date             2020-06-16T13:48:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'(C102 H96 O24), 4(C7 H14), 10(C3 H7 N O), 2(C H Cl3), 4(H2 O)'
_chemical_formula_sum            'C162 H224 Cl6 N10 O38'
_chemical_formula_weight         3132.2

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.996(5)
_cell_length_b                   15.490(5)
_cell_length_c                   19.749(6)
_cell_angle_alpha                69.675(4)
_cell_angle_beta                 70.062(4)
_cell_angle_gamma                82.109(4)
_cell_volume                     4043(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    5334
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      28.61

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             1672

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_number            23654
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.942
_reflns_Friedel_coverage         0
_reflns_number_total             18367
_reflns_number_gt                10466
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1963P)²+6.4842P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         18367
_refine_ls_number_parameters     716
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1666
_refine_ls_R_factor_gt           0.1181
_refine_ls_wR_factor_ref         0.3865
_refine_ls_wR_factor_gt          0.348
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C50 C 0.0860(3) 0.4003(3) 0.3603(2) 0.0332(8) Uani 1 1 d . . . . .
C49 C 0.1205(4) 0.4876(3) 0.3155(3) 0.0563(14) Uani 1 1 d . . . . .
C34 C 0.1062(4) 0.2367(3) 0.0865(2) 0.0482(11) Uani 1 1 d . . . . .
C48 C 0.1969(4) 0.4998(4) 0.2487(3) 0.0713(19) Uani 1 1 d . . . . .
H48 H 0.220689 0.559761 0.219296 0.086 Uiso 1 1 calc R U . . .
C47 C 0.2383(4) 0.4258(3) 0.2246(3) 0.0530(13) Uani 1 1 d . . . . .
N201 N -0.3389(3) 0.4513(3) 0.5888(2) 0.0468(9) Uani 1 1 d . . . . .
O201 O -0.3770(3) 0.6015(2) 0.5717(2) 0.0617(10) Uani 1 1 d . . . . .
O12 O 0.0856(3) 0.5656(2) 0.3337(2) 0.0863(16) Uani 1 1 d . . . . .
H12 H 0.031211 0.555801 0.365873 0.129 Uiso 1 1 calc R U . . .
C202 C -0.3282(8) 0.3625(5) 0.5898(4) 0.135(4) Uani 1 1 d . . . . .
H20A H -0.277093 0.332447 0.610716 0.202 Uiso 1 1 calc R U . . .
H20B H -0.387563 0.330106 0.621533 0.202 Uiso 1 1 calc R U . . .
H20C H -0.312351 0.360845 0.537816 0.202 Uiso 1 1 calc R U . . .
C203 C -0.3810(9) 0.5208(6) 0.5733(4) 0.152(5) Uani 1 1 d . . . . .
H203 H -0.432253 0.514005 0.557676 0.183 Uiso 1 1 calc R U . . .
C201 C -0.2546(6) 0.4614(6) 0.6142(5) 0.092(2) Uani 1 1 d . . . . .
H20D H -0.271095 0.507815 0.640108 0.137 Uiso 1 1 calc R U . . .
H20E H -0.198254 0.480543 0.569471 0.137 Uiso 1 1 calc R U . . .
H20F H -0.241361 0.402149 0.6491 0.137 Uiso 1 1 calc R U . . .
O301 O -0.5999(4) 0.1618(4) 0.9139(2) 0.1092(19) Uani 1 1 d . . . . .
N301 N -0.6598(4) 0.0786(4) 1.0381(3) 0.0842(17) Uani 1 1 d . . . . .
C301 C -0.7329(5) 0.0391(5) 1.1021(3) 0.084(2) Uani 1 1 d . . . . .
H30A H -0.708385 0.009601 1.145035 0.127 Uiso 1 1 calc R U . . .
H30B H -0.780213 0.086705 1.113546 0.127 Uiso 1 1 calc R U . . .
H30C H -0.762368 -0.007112 1.093493 0.127 Uiso 1 1 calc R U . . .
C303 C -0.6536(6) 0.1222(6) 0.9721(3) 0.096(2) Uani 1 1 d . . . . .
H303 H -0.71413 0.124836 0.965807 0.115 Uiso 1 1 calc R U . . .
O401 O 0.6100(5) 0.6008(5) 0.0682(3) 0.141(3) Uani 1 1 d . . . . .
C403 C 0.6066(6) 0.6214(5) 0.1185(4) 0.097(3) Uani 1 1 d . . . . .
H403 H 0.647851 0.669828 0.106184 0.116 Uiso 1 1 calc R U . . .
N401 N 0.5575(7) 0.5918(6) 0.1895(4) 0.143(4) Uani 1 1 d . . . . .
C302 C -0.5756(8) 0.0957(9) 1.0569(9) 0.180(6) Uani 1 1 d . . . . .
H30D H -0.581779 0.060149 1.110087 0.271 Uiso 1 1 calc R U . . .
H30E H -0.517088 0.076601 1.023555 0.271 Uiso 1 1 calc R U . . .
H30F H -0.573186 0.161428 1.04928 0.271 Uiso 1 1 calc R U . . .
C401 C 0.5712(9) 0.6349(9) 0.2464(5) 0.178(6) Uani 1 1 d . . . . .
H40A H 0.528938 0.6051 0.297724 0.267 Uiso 1 1 calc R U . . .
H40B H 0.637193 0.62557 0.246264 0.267 Uiso 1 1 calc R U . . .
H40C H 0.555971 0.70105 0.230591 0.267 Uiso 1 1 calc R U . . .
C402 C 0.4804(14) 0.5334(12) 0.2182(7) 0.259(11) Uani 1 1 d . . . . .
H40D H 0.453953 0.519907 0.273397 0.388 Uiso 1 1 calc R U . . .
H40E H 0.431604 0.563454 0.194464 0.388 Uiso 1 1 calc R U . . .
H40F H 0.501755 0.475824 0.20671 0.388 Uiso 1 1 calc R U . . .
O5 O -0.4976(2) 0.1335(2) 0.78690(17) 0.0476(8) Uani 1 1 d . . . . .
H5 H -0.527062 0.13808 0.830143 0.071 Uiso 1 1 calc R U . . .
C25 C 0.0040(3) 0.3845(3) 0.4351(2) 0.0323(8) Uani 1 1 d . . . . .
H25 H 0.008858 0.432079 0.457258 0.039 Uiso 1 1 calc R U . . .
C20 C -0.2433(3) 0.1339(3) 0.6949(2) 0.0304(8) Uani 1 1 d . . . . .
H20 H -0.198661 0.111947 0.656819 0.037 Uiso 1 1 calc R U . . .
O9 O 0.3197(2) 0.3318(2) 0.08009(17) 0.0538(9) Uani 1 1 d . . . . .
H9 H 0.333704 0.356818 0.032731 0.081 Uiso 1 1 calc R U . . .
O4 O -0.56470(19) 0.1533(2) 0.67203(17) 0.0474(8) Uani 1 1 d . . . . .
H4 H -0.544145 0.139167 0.709187 0.071 Uiso 1 1 calc R U . . .
O6 O -0.2494(2) 0.2573(2) 0.82319(16) 0.0465(8) Uani 1 1 d . . . . .
H6 H -0.292218 0.254823 0.864441 0.07 Uiso 1 1 calc R U . . .
C14 C -0.3753(3) 0.0724(3) 0.6705(2) 0.0305(8) Uani 1 1 d . . . . .
H14 H -0.436841 0.043866 0.706698 0.037 Uiso 1 1 calc R U . . .
C45 C 0.2452(3) 0.2559(3) 0.2386(2) 0.0315(8) Uani 1 1 d . . . . .
H45 H 0.313018 0.269932 0.207673 0.038 Uiso 1 1 calc R U . . .
C51 C 0.1272(3) 0.3282(2) 0.3324(2) 0.0286(8) Uani 1 1 d . . . . .
H51 H 0.101351 0.268771 0.360449 0.034 Uiso 1 1 calc R U . . .
C22 C -0.0416(3) 0.1952(3) 0.6324(2) 0.0326(8) Uani 1 1 d . . . . .
H22A H 0.02594 0.194991 0.628605 0.039 Uiso 1 1 calc R U . . .
H22B H -0.051758 0.139469 0.622471 0.039 Uiso 1 1 calc R U . . .
C31 C -0.0429(3) 0.0271(3) 0.7679(2) 0.0331(9) Uani 1 1 d . . . . .
H31 H -0.053169 0.013297 0.72796 0.04 Uiso 1 1 calc R U . . .
C38 C 0.1124(3) 0.2001(3) 0.2121(2) 0.0328(8) Uani 1 1 d . . . . .
H38 H 0.085916 0.171137 0.265378 0.039 Uiso 1 1 calc R U . . .
C15 C -0.3389(3) 0.1186(3) 0.7119(2) 0.0314(8) Uani 1 1 d . . . . .
C21 C -0.1041(3) 0.1901(3) 0.7145(2) 0.0321(8) Uani 1 1 d . . . . .
H21 H -0.097298 0.250015 0.720672 0.039 Uiso 1 1 calc R U . . .
O3 O -0.4593(2) 0.3185(2) 0.40777(17) 0.0491(8) Uani 1 1 d . . . . .
H3 H -0.515458 0.338659 0.419415 0.074 Uiso 1 1 calc R U . . .
C23 C -0.0622(3) 0.2799(3) 0.5713(2) 0.0340(8) Uani 1 1 d . . . . .
H23A H -0.062686 0.335458 0.58536 0.041 Uiso 1 1 calc R U . . .
H23B H -0.12578 0.274962 0.568353 0.041 Uiso 1 1 calc R U . . .
C32 C 0.0230(3) -0.1356(3) 0.8069(2) 0.0358(9) Uani 1 1 d . . . . .
H32 H 0.063289 -0.16767 0.839998 0.043 Uiso 1 1 calc R U . . .
C12 C -0.3976(3) 0.1420(3) 0.6015(2) 0.0343(9) Uani 1 1 d . . . . .
C13 C -0.3283(3) 0.1736(3) 0.5310(2) 0.0332(8) Uani 1 1 d . . . . .
H13 H -0.264616 0.15314 0.527411 0.04 Uiso 1 1 calc R U . . .
C6 C -0.1323(3) 0.3338(3) 0.4099(2) 0.0316(8) Uani 1 1 d . . . . .
H6A H -0.101048 0.275357 0.414282 0.038 Uiso 1 1 calc R U . . .
C8 C -0.3461(3) 0.2331(3) 0.4655(2) 0.0333(8) Uani 1 1 d . . . . .
C43 C 0.3011(3) 0.0869(3) 0.2827(2) 0.0356(9) Uani 1 1 d . . . . .
H43A H 0.365263 0.107573 0.24804 0.043 Uiso 1 1 calc R U . . .
H43B H 0.26917 0.066543 0.254668 0.043 Uiso 1 1 calc R U . . .
C9 C -0.4401(3) 0.2617(3) 0.4725(2) 0.0379(9) Uani 1 1 d . . . . .
C30 C -0.0049(3) -0.0421(3) 0.8180(2) 0.0363(9) Uani 1 1 d . . . . .
C19 C -0.2089(3) 0.1797(3) 0.7304(2) 0.0327(8) Uani 1 1 d . . . . .
C1 C -0.0897(3) 0.4014(3) 0.4198(2) 0.0321(8) Uani 1 1 d . . . . .
C37 C 0.1969(3) 0.2458(3) 0.1857(2) 0.0332(8) Uani 1 1 d . . . . .
C17 C -0.3722(3) 0.1964(3) 0.8050(2) 0.0400(10) Uani 1 1 d . . . . .
H17 H -0.417057 0.217724 0.843466 0.048 Uiso 1 1 calc R U . . .
C18 C -0.2775(3) 0.2115(3) 0.7860(2) 0.0367(9) Uani 1 1 d . . . . .
C7 C -0.2660(3) 0.2686(3) 0.3903(2) 0.0374(9) Uani 1 1 d . . . . .
H7 H -0.296291 0.296199 0.349329 0.045 Uiso 1 1 calc R U . . .
C16 C -0.4031(3) 0.1500(3) 0.7685(2) 0.0358(9) Uani 1 1 d . . . . .
C24 C 0.0119(3) 0.2903(3) 0.4935(2) 0.0320(8) Uani 1 1 d . . . . .
H24A H 0.003607 0.241259 0.474848 0.038 Uiso 1 1 calc R U . . .
H24B H 0.076089 0.282391 0.498838 0.038 Uiso 1 1 calc R U . . .
C10 C -0.5110(3) 0.2343(3) 0.5420(3) 0.0407(10) Uani 1 1 d . . . . .
H10 H -0.574499 0.25557 0.545829 0.049 Uiso 1 1 calc R U . . .
O10 O 0.0595(3) 0.2330(3) 0.03889(19) 0.0689(12) Uani 1 1 d . . . . .
H10A H 0.03025 0.183367 0.057351 0.103 Uiso 1 1 calc R U . . .
C46 C 0.2041(3) 0.3372(3) 0.2658(2) 0.0338(9) Uani 1 1 d . . . . .
C44 C 0.2456(3) 0.1664(3) 0.3058(2) 0.0353(9) Uani 1 1 d . . . . .
H44A H 0.272297 0.180161 0.340318 0.042 Uiso 1 1 calc R U . . .
H44B H 0.179171 0.147509 0.334869 0.042 Uiso 1 1 calc R U . . .
C26 C -0.0669(3) 0.1155(3) 0.7727(2) 0.0335(9) Uani 1 1 d . . . . .
C33 C 0.0642(3) 0.1942(3) 0.1649(2) 0.0364(9) Uani 1 1 d . . . . .
C5 C -0.2173(3) 0.3468(3) 0.3942(2) 0.0373(9) Uani 1 1 d . . . . .
C42 C 0.3103(3) 0.0060(3) 0.3510(2) 0.0343(8) Uani 1 1 d . . . . .
H42A H 0.24639 -0.01855 0.382731 0.041 Uiso 1 1 calc R U . . .
H42B H 0.33535 0.028303 0.382143 0.041 Uiso 1 1 calc R U . . .
O2 O -0.0963(3) 0.5540(2) 0.4234(2) 0.0617(10) Uani 1 1 d . . . . .
H2 H -0.119925 0.605506 0.404749 0.093 Uiso 1 1 calc R U . . .
C11 C -0.4898(3) 0.1767(3) 0.6051(2) 0.0375(9) Uani 1 1 d . . . . .
O7 O -0.0748(3) 0.2188(2) 0.8413(2) 0.0628(10) Uani 1 1 d . . . . .
H7A H -0.108755 0.213596 0.886225 0.094 Uiso 1 1 calc R U . . .
O8 O 0.0443(3) -0.0840(3) 0.93117(19) 0.0605(10) Uani 1 1 d . . . . .
H8 H 0.027219 -0.137266 0.939751 0.091 Uiso 1 1 calc R U . . .
C41 C 0.0853(3) -0.1254(3) 0.7238(2) 0.0408(10) Uani 1 1 d . . . . .
H41A H 0.045353 -0.09836 0.690316 0.049 Uiso 1 1 calc R U . . .
H41B H 0.135759 -0.081037 0.708708 0.049 Uiso 1 1 calc R U . . .
C40 C 0.1316(3) -0.2125(3) 0.7089(3) 0.0437(10) Uani 1 1 d . . . . .
H40G H 0.082552 -0.253756 0.714987 0.052 Uiso 1 1 calc R U . . .
H40H H 0.165462 -0.244952 0.746191 0.052 Uiso 1 1 calc R U . . .
C2 C -0.1368(3) 0.4860(3) 0.4133(3) 0.0445(10) Uani 1 1 d . . . . .
O11 O 0.3140(3) 0.4445(3) 0.1595(2) 0.0802(14) Uani 1 1 d . . . . .
H11 H 0.31354 0.409947 0.134938 0.12 Uiso 1 1 calc R U . . .
C39 C -0.2016(3) 0.1895(3) 0.3716(2) 0.0418(10) Uani 1 1 d . . . . .
H39A H -0.241862 0.138967 0.379842 0.05 Uiso 1 1 calc R U . . .
H39B H -0.165097 0.166242 0.408016 0.05 Uiso 1 1 calc R U . . .
C36 C 0.2353(3) 0.2872(3) 0.1073(2) 0.0439(10) Uani 1 1 d . . . . .
C27 C -0.0535(3) 0.1337(3) 0.8337(2) 0.0414(10) Uani 1 1 d . . . . .
C35 C 0.1893(4) 0.2831(4) 0.0586(2) 0.0523(12) Uani 1 1 d . . . . .
H35 H 0.21544 0.312797 0.005416 0.063 Uiso 1 1 calc R U . . .
C28 C -0.0192(3) 0.0654(3) 0.8858(2) 0.0455(11) Uani 1 1 d . . . . .
H28 H -0.012658 0.077866 0.927658 0.055 Uiso 1 1 calc R U . . .
C29 C 0.0059(3) -0.0211(3) 0.8784(2) 0.0444(10) Uani 1 1 d . . . . .
C4 C -0.2609(3) 0.4356(3) 0.3863(3) 0.0491(11) Uani 1 1 d . . . . .
C3 C -0.2220(4) 0.5032(3) 0.3962(3) 0.0574(13) Uani 1 1 d . . . . .
H3A H -0.252786 0.561796 0.391603 0.069 Uiso 1 1 calc R U . . .
O1 O -0.3440(3) 0.4585(3) 0.3708(3) 0.0664(10) Uani 1 1 d . . . . .
H1 H -0.344681 0.435746 0.338035 0.1 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C50 C49 1.389(5) . ?
C50 C51 1.393(5) . ?
C50 C25 1.531(5) . ?
C49 O12 1.364(6) . ?
C49 C48 1.394(6) . ?
C34 C35 1.369(7) . ?
C34 O10 1.369(6) . ?
C34 C33 1.403(6) . ?
C48 C47 1.380(7) . ?
C47 O11 1.365(5) . ?
C47 C46 1.394(5) . ?
N201 C203 1.169(9) . ?
N201 C202 1.357(8) . ?
N201 C201 1.554(8) . ?
O201 C203 1.249(10) . ?
O301 C303 1.166(7) . ?
N301 C303 1.220(8) . ?
N301 C301 1.369(8) . ?
N301 C302 1.511(13) . ?
O401 C403 1.128(9) . ?
C403 N401 1.288(8) . ?
N401 C402 1.400(15) . ?
N401 C401 1.571(16) . ?
O5 C16 1.375(5) . ?
C25 C1 1.507(6) . ?
C25 C24 1.534(5) . ?
C20 C15 1.391(5) . ?
C20 C19 1.397(5) . ?
O9 C36 1.374(5) . ?
O4 C11 1.380(5) . ?
O6 C18 1.369(5) . ?
C14 C15 1.515(5) . ?
C14 C12 1.524(6) . ?
C14 C42 1.535(5) 2_556 ?
C45 C46 1.513(5) . ?
C45 C37 1.517(5) . ?
C45 C44 1.552(5) . ?
C51 C46 1.400(5) . ?
C22 C23 1.521(6) . ?
C22 C21 1.552(5) . ?
C31 C30 1.390(6) . ?
C31 C26 1.394(6) . ?
C38 C37 1.384(5) . ?
C38 C33 1.391(6) . ?
C15 C16 1.389(5) . ?
C21 C19 1.513(6) . ?
C21 C26 1.518(6) . ?
O3 C9 1.375(5) . ?
C23 C24 1.527(5) . ?
C32 C30 1.519(6) . ?
C32 C33 1.524(6) 2_556 ?
C32 C41 1.552(5) . ?
C12 C13 1.392(5) . ?
C12 C11 1.401(6) . ?
C13 C8 1.391(6) . ?
C6 C5 1.384(6) . ?
C6 C1 1.398(5) . ?
C8 C9 1.394(6) . ?
C8 C7 1.532(5) . ?
C43 C44 1.507(6) . ?
C43 C42 1.520(6) . ?
C9 C10 1.385(6) . ?
C30 C29 1.404(5) . ?
C19 C18 1.405(5) . ?
C1 C2 1.386(6) . ?
C37 C36 1.394(5) . ?
C17 C18 1.372(6) . ?
C17 C16 1.389(6) . ?
C7 C39 1.523(6) . ?
C7 C5 1.534(6) . ?
C10 C11 1.368(6) . ?
C26 C27 1.411(5) . ?
C5 C4 1.421(6) . ?
O2 C2 1.386(5) . ?
O7 C27 1.361(5) . ?
O8 C29 1.385(6) . ?
C41 C40 1.506(6) . ?
C40 C39 1.525(6) 2_556 ?
C2 C3 1.398(7) . ?
C36 C35 1.382(7) . ?
C27 C28 1.377(7) . ?
C28 C29 1.385(7) . ?
C4 O1 1.355(6) . ?
C4 C3 1.365(7) . ?

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
C49 C50 C51 116.6(4) . . ?
C49 C50 C25 121.8(4) . . ?
C51 C50 C25 121.6(3) . . ?
O12 C49 C50 123.7(4) . . ?
O12 C49 C48 115.7(4) . . ?
C50 C49 C48 120.6(4) . . ?
C35 C34 O10 121.0(4) . . ?
C35 C34 C33 121.2(4) . . ?
O10 C34 C33 117.7(4) . . ?
C47 C48 C49 120.9(4) . . ?
O11 C47 C48 116.4(4) . . ?
O11 C47 C46 122.6(4) . . ?
C48 C47 C46 120.9(4) . . ?
C203 N201 C202 145.8(10) . . ?
C203 N201 C201 112.0(8) . . ?
C202 N201 C201 102.1(7) . . ?
N201 C203 O201 137.2(14) . . ?
C303 N301 C301 134.5(7) . . ?
C303 N301 C302 110.7(8) . . ?
C301 N301 C302 112.1(8) . . ?
O301 C303 N301 142.4(9) . . ?
O401 C403 N401 132.3(10) . . ?
C403 N401 C402 123.6(11) . . ?
C403 N401 C401 119.6(10) . . ?
C402 N401 C401 115.9(8) . . ?
C1 C25 C50 110.3(3) . . ?
C1 C25 C24 113.4(3) . . ?
C50 C25 C24 112.2(3) . . ?
C15 C20 C19 124.1(3) . . ?
C15 C14 C12 111.8(3) . . ?
C15 C14 C42 113.7(3) . 2_556 ?
C12 C14 C42 111.1(3) . 2_556 ?
C46 C45 C37 111.1(3) . . ?
C46 C45 C44 111.8(3) . . ?
C37 C45 C44 113.5(3) . . ?
C50 C51 C46 124.6(3) . . ?
C23 C22 C21 113.7(3) . . ?
C30 C31 C26 124.2(3) . . ?
C37 C38 C33 123.6(3) . . ?
C16 C15 C20 117.2(4) . . ?
C16 C15 C14 119.5(3) . . ?
C20 C15 C14 123.3(3) . . ?
C19 C21 C26 111.4(3) . . ?
C19 C21 C22 114.2(3) . . ?
C26 C21 C22 110.7(3) . . ?
C22 C23 C24 111.5(3) . . ?
C30 C32 C33 110.8(3) . 2_556 ?
C30 C32 C41 111.2(3) . . ?
C33 C32 C41 114.1(3) 2_556 . ?
C13 C12 C11 116.1(4) . . ?
C13 C12 C14 122.3(4) . . ?
C11 C12 C14 121.7(3) . . ?
C8 C13 C12 124.3(4) . . ?
C5 C6 C1 123.9(4) . . ?
C13 C8 C9 116.5(4) . . ?
C13 C8 C7 121.8(4) . . ?
C9 C8 C7 121.6(4) . . ?
C44 C43 C42 112.1(3) . . ?
O3 C9 C10 121.6(4) . . ?
O3 C9 C8 117.2(4) . . ?
C10 C9 C8 121.2(4) . . ?
C31 C30 C29 116.7(4) . . ?
C31 C30 C32 120.9(3) . . ?
C29 C30 C32 122.4(4) . . ?
C20 C19 C18 116.0(4) . . ?
C20 C19 C21 123.0(3) . . ?
C18 C19 C21 120.9(3) . . ?
C2 C1 C6 117.0(4) . . ?
C2 C1 C25 121.2(3) . . ?
C6 C1 C25 121.9(3) . . ?
C38 C37 C36 117.5(4) . . ?
C38 C37 C45 122.6(3) . . ?
C36 C37 C45 119.8(3) . . ?
C18 C17 C16 120.4(4) . . ?
O6 C18 C17 119.0(4) . . ?
O6 C18 C19 119.5(4) . . ?
C17 C18 C19 121.5(4) . . ?
C39 C7 C8 110.7(3) . . ?
C39 C7 C5 115.9(3) . . ?
C8 C7 C5 108.2(3) . . ?
O5 C16 C17 121.5(3) . . ?
O5 C16 C15 117.7(4) . . ?
C17 C16 C15 120.8(4) . . ?
C23 C24 C25 112.0(3) . . ?
C11 C10 C9 120.1(4) . . ?
C47 C46 C51 116.3(4) . . ?
C47 C46 C45 121.9(3) . . ?
C51 C46 C45 121.8(3) . . ?
C43 C44 C45 114.6(3) . . ?
C31 C26 C27 116.9(4) . . ?
C31 C26 C21 122.2(3) . . ?
C27 C26 C21 120.8(4) . . ?
C38 C33 C34 116.5(4) . . ?
C38 C33 C32 123.5(3) . 2_556 ?
C34 C33 C32 119.5(4) . 2_556 ?
C6 C5 C4 116.6(4) . . ?
C6 C5 C7 122.4(4) . . ?
C4 C5 C7 120.9(4) . . ?
C43 C42 C14 113.6(3) . 2_556 ?
C10 C11 O4 116.3(4) . . ?
C10 C11 C12 121.7(4) . . ?
O4 C11 C12 122.0(4) . . ?
C40 C41 C32 116.2(4) . . ?
C41 C40 C39 109.9(4) . 2_556 ?
C1 C2 O2 118.0(4) . . ?
C1 C2 C3 121.4(4) . . ?
O2 C2 C3 120.6(4) . . ?
C7 C39 C40 115.8(4) . 2_556 ?
O9 C36 C35 121.3(4) . . ?
O9 C36 C37 118.2(4) . . ?
C35 C36 C37 120.6(4) . . ?
O7 C27 C28 119.9(4) . . ?
O7 C27 C26 119.9(4) . . ?
C28 C27 C26 120.1(4) . . ?
C34 C35 C36 120.5(4) . . ?
C27 C28 C29 121.3(4) . . ?
C28 C29 O8 117.4(4) . . ?
C28 C29 C30 120.6(4) . . ?
O8 C29 C30 122.0(4) . . ?
O1 C4 C3 115.6(4) . . ?
O1 C4 C5 123.2(4) . . ?
C3 C4 C5 121.2(4) . . ?
C4 C3 C2 119.9(4) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./






# END of CIF
####################################################################### 
# 
# 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_platon_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1974332'
loop_
_audit_author_name
_audit_author_address
'Daisuke Shimoyama'
;Hiroshima University
Japan
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;

_audit_creation_date             2020-06-16T13:42:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'(C102 H96 O24), 4(C6 H12), 10(C3 H7 N O), 2(C H Cl3), 4(H2 O)'
_chemical_formula_sum            'C158 H224 Cl6 N10 O38'
_chemical_formula_weight         3084.16

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.062(3)
_cell_length_b                   15.485(3)
_cell_length_c                   19.841(4)
_cell_angle_alpha                69.180(2)
_cell_angle_beta                 69.948(2)
_cell_angle_gamma                81.943(2)
_cell_volume                     4062.5(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3475
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      22.62

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1648

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_number            19040
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.782
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_full        25.033
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_reflns_Friedel_coverage         0
_reflns_number_total             13986
_reflns_number_gt                6968
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13986
_refine_ls_number_parameters     663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2152
_refine_ls_R_factor_gt           0.1462
_refine_ls_wR_factor_ref         0.4689
_refine_ls_wR_factor_gt          0.4338
_refine_ls_goodness_of_fit_ref   1.527
_refine_ls_restrained_S_all      1.527
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.104

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C17 C 0.7217(6) 0.9969(5) 0.1064(6) 0.080(3) Uani 1 1 d . . . . .
H17 H 0.751522 0.937457 0.11392 0.096 Uiso 1 1 calc R U . . .
C29 C 0.4927(6) 1.5223(5) -0.3767(4) 0.060(2) Uani 1 1 d . . . . .
C42 C 0.3036(6) 0.9990(5) 0.2513(5) 0.081(3) Uani 1 1 d . . . . .
H42 H 0.280011 0.938716 0.281033 0.097 Uiso 1 1 calc R U . . .
C43 C 0.3794(6) 1.0100(5) 0.1859(4) 0.057(2) Uani 1 1 d . . . . .
C201 C 0.0375(11) 0.9577(10) 0.2818(7) 0.158(3) Uani 1 1 d . . . . .
H20D H 0.06553 0.97117 0.226801 0.237 Uiso 1 1 calc R U . . .
H20E H 0.025966 1.015633 0.293289 0.237 Uiso 1 1 calc R U . . .
H20F H 0.080901 0.917879 0.307525 0.237 Uiso 1 1 calc R U . . .
C202 C -0.0618(11) 0.8654(10) 0.2556(7) 0.158(3) Uani 1 1 d . . . . .
H20A H -0.016242 0.894594 0.205601 0.237 Uiso 1 1 calc R U . . .
H20B H -0.04673 0.79923 0.273609 0.237 Uiso 1 1 calc R U . . .
H20C H -0.125716 0.874143 0.251599 0.237 Uiso 1 1 calc R U . . .
C203 C -0.1127(11) 0.8804(11) 0.3833(8) 0.158(3) Uani 1 1 d . . . . .
H203 H -0.156697 0.834364 0.395963 0.19 Uiso 1 1 calc R U . . .
C301 C 0.2358(8) 0.4590(8) 0.3975(6) 0.120(2) Uani 1 1 d . . . . .
H30A H 0.209322 0.497389 0.357348 0.179 Uiso 1 1 calc R U . . .
H30B H 0.274134 0.49719 0.406637 0.179 Uiso 1 1 calc R U . . .
H30C H 0.275465 0.409432 0.381557 0.179 Uiso 1 1 calc R U . . .
C302 C 0.0807(8) 0.3855(8) 0.4398(6) 0.120(2) Uani 1 1 d . . . . .
H30D H 0.107816 0.336668 0.417574 0.179 Uiso 1 1 calc R U . . .
H30E H 0.059796 0.437753 0.402643 0.179 Uiso 1 1 calc R U . . .
H30F H 0.026482 0.361503 0.485305 0.179 Uiso 1 1 calc R U . . .
C303 C 0.1500(9) 0.3707(8) 0.5288(7) 0.120(2) Uani 1 1 d . . . . .
H303 H 0.21089 0.350827 0.533394 0.143 Uiso 1 1 calc R U . . .
C401 C 0.2476(7) 0.9628(6) 0.1135(5) 0.0859(14) Uani 1 1 d . . . . .
H40D H 0.282636 0.903858 0.124265 0.129 Uiso 1 1 calc R U . . .
H40E H 0.28945 1.010178 0.071768 0.129 Uiso 1 1 calc R U . . .
H40F H 0.224602 0.981409 0.158966 0.129 Uiso 1 1 calc R U . . .
C402 C 0.1637(7) 0.8591(6) 0.0885(5) 0.0859(14) Uani 1 1 d . . . . .
H40A H 0.216333 0.82498 0.105584 0.129 Uiso 1 1 calc R U . . .
H40B H 0.104306 0.828386 0.122591 0.129 Uiso 1 1 calc R U . . .
H40C H 0.173384 0.860694 0.036699 0.129 Uiso 1 1 calc R U . . .
C403 C 0.1117(7) 1.0198(6) 0.0751(5) 0.0859(14) Uani 1 1 d . . . . .
H403 H 0.057321 1.011726 0.064202 0.103 Uiso 1 1 calc R U . . .
O201 O -0.1151(8) 0.9036(8) 0.4322(5) 0.183(5) Uani 1 1 d . . . . .
O301 O 0.0964(5) 0.3364(5) 0.5877(4) 0.119(3) Uani 1 1 d . . . . .
O401 O 0.1219(4) 1.1007(3) 0.0720(3) 0.0802(17) Uani 1 1 d . . . . .
N201 N -0.0567(9) 0.9082(8) 0.3099(6) 0.158(3) Uani 1 1 d . . . . .
N301 N 0.1629(7) 0.4209(7) 0.4637(5) 0.120(2) Uani 1 1 d . . . . .
N401 N 0.1597(6) 0.9513(5) 0.0896(4) 0.0859(14) Uani 1 1 d . . . . .
C1 C 0.8714(5) 1.3061(4) -0.3041(4) 0.0496(18) Uani 1 1 d . . . . .
H1 H 0.916221 1.284533 -0.342058 0.06 Uiso 1 1 calc R U . . .
C2 C 0.9017(5) 1.3505(4) -0.2692(4) 0.0431(16) Uani 1 1 d . . . . .
C3 C 0.8370(4) 1.3831(4) -0.2112(3) 0.0381(15) Uani 1 1 d . . . . .
C4 C 0.7427(4) 1.3670(4) -0.1957(3) 0.0382(15) Uani 1 1 d . . . . .
H4 H 0.697782 1.389577 -0.158409 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7083(4) 1.3220(4) -0.2288(3) 0.0395(15) Uani 1 1 d . . . . .
C6 C 0.7763(5) 1.2910(4) -0.2860(4) 0.0468(17) Uani 1 1 d . . . . .
C7 C 0.8730(4) 1.4288(4) -0.1701(3) 0.0409(15) Uani 1 1 d . . . . .
H7 H 0.933759 1.458112 -0.206853 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8976(4) 1.3594(4) -0.1022(4) 0.0419(16) Uani 1 1 d . . . . .
C9 C 0.9890(5) 1.3238(5) -0.1050(4) 0.0466(17) Uani 1 1 d . . . . .
C10 C 1.0087(4) 1.2682(5) -0.0417(4) 0.0524(19) Uani 1 1 d . . . . .
H10 H 1.0725 1.249326 -0.045486 0.063 Uiso 1 1 calc R U . . .
C11 C 0.9412(5) 1.2382(5) 0.0271(4) 0.0463(17) Uani 1 1 d . . . . .
C12 C 0.8465(4) 1.2675(4) 0.0330(4) 0.0395(15) Uani 1 1 d . . . . .
C13 C 0.8279(4) 1.3277(4) -0.0310(4) 0.0419(16) Uani 1 1 d . . . . .
H13 H 0.764629 1.348968 -0.026937 0.05 Uiso 1 1 calc R U . . .
C14 C 0.7657(4) 1.2301(4) 0.1096(4) 0.0431(16) Uani 1 1 d . . . . .
H14 H 0.796439 1.201953 0.15015 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7166(5) 1.1527(4) 0.1069(4) 0.0463(17) Uani 1 1 d . . . . .
C16 C 0.7618(5) 1.0642(5) 0.1135(5) 0.062(2) Uani 1 1 d . . . . .
C18 C 0.6364(5) 1.0115(5) 0.0880(5) 0.064(2) Uani 1 1 d . . . . .
C19 C 0.5891(4) 1.0991(4) 0.0814(3) 0.0395(15) Uani 1 1 d . . . . .
C20 C 0.6321(4) 1.1659(4) 0.0907(3) 0.0376(15) Uani 1 1 d . . . . .
H20 H 0.60154 1.224778 0.085683 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4969(4) 1.1142(4) 0.0664(3) 0.0377(15) Uani 1 1 d . . . . .
H21 H 0.493568 1.066213 0.044501 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4878(4) 1.2078(4) 0.0076(3) 0.0362(15) Uani 1 1 d . . . . .
H22A H 0.495085 1.257624 0.025505 0.043 Uiso 1 1 calc R U . . .
H22B H 0.423881 1.214429 0.002441 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5625(5) 1.2188(4) -0.0710(3) 0.0429(16) Uani 1 1 d . . . . .
H23A H 0.625817 1.223982 -0.068165 0.051 Uiso 1 1 calc R U . . .
H23B H 0.563218 1.163292 -0.084854 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5416(5) 1.3041(4) -0.1320(3) 0.0430(16) Uani 1 1 d . . . . .
H24A H 0.551908 1.359913 -0.122473 0.052 Uiso 1 1 calc R U . . .
H24B H 0.474156 1.304345 -0.127808 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6028(4) 1.3097(4) -0.2137(3) 0.0395(15) Uani 1 1 d . . . . .
H25 H 0.597211 1.249422 -0.219549 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5667(5) 1.3844(4) -0.2725(3) 0.0419(16) Uani 1 1 d . . . . .
C27 C 0.5522(6) 1.3674(5) -0.3327(4) 0.0535(19) Uani 1 1 d . . . . .
C28 C 0.5174(6) 1.4358(5) -0.3841(5) 0.070(2) Uani 1 1 d . . . . .
H28 H 0.510171 1.423638 -0.42562 0.084 Uiso 1 1 calc R U . . .
C30 C 0.5036(5) 1.5426(5) -0.3168(3) 0.0443(16) Uani 1 1 d . . . . .
C31 C 0.5414(4) 1.4743(4) -0.2686(3) 0.0396(16) Uani 1 1 d . . . . .
H31 H 0.551663 1.488074 -0.228935 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4774(5) 1.6365(4) -0.3061(3) 0.0444(16) Uani 1 1 d . . . . .
H32 H 0.437647 1.668763 -0.339552 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5634(5) 1.6957(4) -0.3354(3) 0.0409(16) Uani 1 1 d . . . . .
C34 C 0.6039(6) 1.7406(5) -0.4140(4) 0.058(2) Uani 1 1 d . . . . .
C35 C 0.6860(6) 1.7877(5) -0.4401(4) 0.066(2) Uani 1 1 d . . . . .
H35 H 0.711129 1.81944 -0.493121 0.079 Uiso 1 1 calc R U . . .
C36 C 0.7326(5) 1.7910(5) -0.3944(4) 0.0543(19) Uani 1 1 d . . . . .
C37 C 0.6943(5) 1.7478(4) -0.3144(3) 0.0405(16) Uani 1 1 d . . . . .
C38 C 0.6114(4) 1.7019(4) -0.2887(3) 0.0402(16) Uani 1 1 d . . . . .
H38 H 0.585063 1.672336 -0.235508 0.048 Uiso 1 1 calc R U . . .
C39 C 0.7437(5) 1.7581(4) -0.2628(3) 0.0375(15) Uani 1 1 d . . . . .
H39 H 0.810966 1.772681 -0.294463 0.045 Uiso 1 1 calc R U . . .
C40 C 0.2968(5) 1.1609(4) 0.2343(3) 0.0398(16) Uani 1 1 d . . . . .
C41 C 0.2610(6) 1.0723(5) 0.2748(4) 0.065(2) Uani 1 1 d . . . . .
C44 C 0.4141(5) 1.0973(4) 0.1401(3) 0.0401(16) Uani 1 1 d . . . . .
C45 C 0.3737(4) 1.1708(4) 0.1701(3) 0.0332(14) Uani 1 1 d . . . . .
H45 H 0.401828 1.229756 0.144056 0.04 Uiso 1 1 calc R U . . .
C46 C 0.7455(5) 1.6678(4) -0.1952(4) 0.0470(17) Uani 1 1 d . . . . .
H46A H 0.773476 1.681446 -0.161757 0.056 Uiso 1 1 calc R U . . .
H46B H 0.679669 1.648451 -0.16512 0.056 Uiso 1 1 calc R U . . .
C47 C 0.7996(5) 1.5894(4) -0.2186(3) 0.0416(16) Uani 1 1 d . . . . .
H47A H 0.863273 1.610353 -0.253824 0.05 Uiso 1 1 calc R U . . .
H47B H 0.766923 1.569402 -0.245949 0.05 Uiso 1 1 calc R U . . .
C48 C 0.8096(5) 1.5060(4) -0.1487(4) 0.0435(16) Uani 1 1 d . . . . .
H48A H 0.835346 1.52818 -0.118166 0.052 Uiso 1 1 calc R U . . .
H48B H 0.746096 1.481352 -0.116383 0.052 Uiso 1 1 calc R U . . .
C49 C 0.4137(5) 1.6268(4) -0.2247(4) 0.0463(17) Uani 1 1 d . . . . .
H49A H 0.362921 1.583544 -0.211159 0.056 Uiso 1 1 calc R U . . .
H49B H 0.451969 1.597327 -0.190336 0.056 Uiso 1 1 calc R U . . .
C50 C 0.2994(5) 1.6901(4) -0.1295(4) 0.0484(17) Uani 1 1 d . . . . .
H50A H 0.335571 1.665776 -0.093066 0.058 Uiso 1 1 calc R U . . .
H50B H 0.258896 1.639794 -0.121268 0.058 Uiso 1 1 calc R U . . .
C51 C 0.3683(5) 1.7123(5) -0.2083(4) 0.0503(18) Uani 1 1 d . . . . .
H51A H 0.334991 1.746361 -0.245593 0.06 Uiso 1 1 calc R U . . .
H51B H 0.417742 1.75267 -0.214102 0.06 Uiso 1 1 calc R U . . .
O1 O 0.7484(4) 1.2439(3) -0.3221(2) 0.0554(13) Uani 1 1 d . . . . .
H100 H 0.742881 1.280823 -0.363402 0.083 Uiso 1 1 calc R U . . .
O2 O 0.9978(3) 1.3680(3) -0.2879(3) 0.0543(13) Uani 1 1 d . . . . .
H2 H 1.026608 1.368379 -0.332499 0.081 Uiso 1 1 calc R U . . .
O3 O 1.0647(3) 1.3488(4) -0.1725(3) 0.0598(14) Uani 1 1 d . . . . .
H3 H 1.044321 1.364656 -0.209731 0.09 Uiso 1 1 calc R U . . .
O4 O 0.9599(4) 1.1823(3) 0.0909(3) 0.0587(13) Uani 1 1 d . . . . .
H101 H 0.972985 1.21453 0.112355 0.088 Uiso 1 1 calc R U . . .
O5 O 0.8433(4) 1.0412(4) 0.1313(4) 0.090(2) Uani 1 1 d . . . . .
H5 H 0.856443 1.083071 0.143875 0.135 Uiso 1 1 calc R U . . .
O6 O 0.5966(4) 0.9445(3) 0.0803(4) 0.0831(18) Uani 1 1 d . . . . .
H6 H 0.611033 0.892736 0.10747 0.125 Uiso 1 1 calc R U . . .
O7 O 0.5730(5) 1.2817(3) -0.3400(3) 0.0800(18) Uani 1 1 d . . . . .
H7A H 0.571706 1.283901 -0.382561 0.12 Uiso 1 1 calc R U . . .
O8 O 0.4552(5) 1.5861(4) -0.4305(3) 0.0843(18) Uani 1 1 d . . . . .
H8 H 0.469449 1.639741 -0.437227 0.126 Uiso 1 1 calc R U . . .
O9 O 0.5578(5) 1.7349(4) -0.4605(3) 0.0848(19) Uani 1 1 d . . . . .
H9 H 0.529944 1.785441 -0.475515 0.127 Uiso 1 1 calc R U . . .
O10 O 0.8178(4) 1.8352(4) -0.4206(3) 0.0660(15) Uani 1 1 d . . . . .
H104 H 0.861892 1.801908 -0.438516 0.099 Uiso 1 1 calc R U . . .
O11 O 0.1846(4) 1.0540(4) 0.3416(3) 0.088(2) Uani 1 1 d . . . . .
H11 H 0.165643 1.00037 0.35381 0.132 Uiso 1 1 calc R U . . .
O12 O 0.4140(5) 0.9331(3) 0.1673(4) 0.101(2) Uani 1 1 d . . . . .
H12 H 0.467883 0.943576 0.134749 0.151 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C17 C16 1.346(10) . ?
C17 C18 1.420(11) . ?
C29 C28 1.385(10) . ?
C29 O8 1.393(9) . ?
C29 C30 1.397(9) . ?
C42 C41 1.374(10) . ?
C42 C43 1.377(10) . ?
C43 O12 1.353(8) . ?
C43 C44 1.388(9) . ?
C201 N201 1.540(18) . ?
C202 N201 1.477(17) . ?
C203 O201 1.136(16) . ?
C203 N201 1.354(16) . ?
C301 N301 1.386(12) . ?
C302 N301 1.685(15) . ?
C303 O301 1.154(12) . ?
C303 N301 1.211(13) . ?
C401 N401 1.602(12) . ?
C402 N401 1.427(10) . ?
C403 N401 1.200(10) . ?
C403 O401 1.262(10) . ?
C1 C2 1.343(9) . ?
C1 C6 1.384(10) . ?
C2 O2 1.406(8) . ?
C2 C3 1.427(9) . ?
C3 C4 1.386(8) . ?
C3 C7 1.510(9) . ?
C4 C5 1.356(8) . ?
C5 C6 1.423(9) . ?
C5 C25 1.539(9) . ?
C6 O1 1.373(8) . ?
C7 C48 1.512(9) . ?
C7 C8 1.520(9) . ?
C8 C9 1.399(9) . ?
C8 C13 1.403(8) . ?
C9 C10 1.350(9) . ?
C9 O3 1.397(8) . ?
C10 C11 1.358(9) . ?
C11 O4 1.352(8) . ?
C11 C12 1.413(9) . ?
C12 C13 1.374(9) . ?
C12 C14 1.559(9) . ?
C14 C15 1.519(9) . ?
C14 C50 1.545(9) 2_685 ?
C15 C20 1.386(9) . ?
C15 C16 1.426(9) . ?
C16 O5 1.358(8) . ?
C18 O6 1.345(8) . ?
C18 C19 1.425(9) . ?
C19 C20 1.390(8) . ?
C19 C21 1.488(9) . ?
C21 C44 1.525(8) . ?
C21 C22 1.528(8) . ?
C22 C23 1.544(8) . ?
C23 C24 1.522(9) . ?
C24 C25 1.543(8) . ?
C25 C26 1.515(9) . ?
C26 C27 1.401(9) . ?
C26 C31 1.412(9) . ?
C27 O7 1.367(8) . ?
C27 C28 1.372(10) . ?
C30 C31 1.358(9) . ?
C30 C32 1.521(9) . ?
C32 C33 1.516(9) . ?
C32 C49 1.535(8) . ?
C33 C38 1.389(9) . ?
C33 C34 1.408(9) . ?
C34 O9 1.363(9) . ?
C34 C35 1.368(10) . ?
C35 C36 1.342(10) . ?
C36 O10 1.387(8) . ?
C36 C37 1.423(9) . ?
C37 C38 1.370(9) . ?
C37 C39 1.516(9) . ?
C39 C40 1.522(8) 2_685 ?
C39 C46 1.561(8) . ?
C40 C45 1.374(8) . ?
C40 C41 1.395(9) . ?
C41 O11 1.393(8) . ?
C44 C45 1.436(8) . ?
C46 C47 1.487(8) . ?
C47 C48 1.558(9) . ?
C49 C51 1.492(9) . ?
C50 C51 1.499(9) . ?

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
C16 C17 C18 122.3(7) . . ?
C28 C29 O8 116.8(6) . . ?
C28 C29 C30 120.7(7) . . ?
O8 C29 C30 122.5(7) . . ?
C41 C42 C43 122.1(7) . . ?
O12 C43 C42 116.9(6) . . ?
O12 C43 C44 122.6(6) . . ?
C42 C43 C44 120.5(6) . . ?
O201 C203 N201 130.0(18) . . ?
O301 C303 N301 147.6(14) . . ?
N401 C403 O401 130.4(11) . . ?
C203 N201 C202 121.4(14) . . ?
C203 N201 C201 123.8(14) . . ?
C202 N201 C201 111.4(11) . . ?
C303 N301 C301 140.6(12) . . ?
C303 N301 C302 102.2(10) . . ?
C301 N301 C302 107.8(9) . . ?
C403 N401 C402 137.4(10) . . ?
C403 N401 C401 115.0(8) . . ?
C402 N401 C401 107.5(7) . . ?
C2 C1 C6 121.6(6) . . ?
C1 C2 O2 122.4(6) . . ?
C1 C2 C3 121.1(6) . . ?
O2 C2 C3 116.5(6) . . ?
C4 C3 C2 115.0(6) . . ?
C4 C3 C7 124.7(6) . . ?
C2 C3 C7 120.3(6) . . ?
C5 C4 C3 126.3(6) . . ?
C4 C5 C6 116.1(6) . . ?
C4 C5 C25 125.1(5) . . ?
C6 C5 C25 118.6(5) . . ?
O1 C6 C1 119.8(6) . . ?
O1 C6 C5 120.3(6) . . ?
C1 C6 C5 119.9(6) . . ?
C3 C7 C48 114.3(5) . . ?
C3 C7 C8 112.4(5) . . ?
C48 C7 C8 111.4(5) . . ?
C9 C8 C13 115.6(6) . . ?
C9 C8 C7 123.6(6) . . ?
C13 C8 C7 120.8(6) . . ?
C10 C9 O3 117.1(6) . . ?
C10 C9 C8 121.3(6) . . ?
O3 C9 C8 121.4(6) . . ?
C9 C10 C11 122.8(6) . . ?
O4 C11 C10 123.4(7) . . ?
O4 C11 C12 118.0(6) . . ?
C10 C11 C12 118.6(6) . . ?
C13 C12 C11 118.1(6) . . ?
C13 C12 C14 121.5(6) . . ?
C11 C12 C14 120.4(6) . . ?
C12 C13 C8 123.5(6) . . ?
C15 C14 C50 115.5(5) . 2_685 ?
C15 C14 C12 109.2(5) . . ?
C50 C14 C12 110.8(5) 2_685 . ?
C20 C15 C16 116.8(6) . . ?
C20 C15 C14 122.9(5) . . ?
C16 C15 C14 120.0(6) . . ?
C17 C16 O5 116.5(7) . . ?
C17 C16 C15 120.6(7) . . ?
O5 C16 C15 122.9(7) . . ?
O6 C18 C17 122.4(6) . . ?
O6 C18 C19 119.1(7) . . ?
C17 C18 C19 118.4(7) . . ?
C20 C19 C18 117.2(6) . . ?
C20 C19 C21 123.5(5) . . ?
C18 C19 C21 119.4(6) . . ?
C15 C20 C19 124.6(6) . . ?
C19 C21 C44 111.4(5) . . ?
C19 C21 C22 113.6(5) . . ?
C44 C21 C22 112.0(5) . . ?
C21 C22 C23 112.1(5) . . ?
C24 C23 C22 111.4(5) . . ?
C23 C24 C25 113.8(5) . . ?
C26 C25 C5 111.0(5) . . ?
C26 C25 C24 111.7(5) . . ?
C5 C25 C24 112.7(5) . . ?
C27 C26 C31 115.4(6) . . ?
C27 C26 C25 121.9(6) . . ?
C31 C26 C25 122.6(5) . . ?
O7 C27 C28 119.9(6) . . ?
O7 C27 C26 119.5(6) . . ?
C28 C27 C26 120.6(6) . . ?
C27 C28 C29 121.2(7) . . ?
C31 C30 C29 116.4(6) . . ?
C31 C30 C32 120.9(6) . . ?
C29 C30 C32 122.7(6) . . ?
C30 C31 C26 125.6(6) . . ?
C33 C32 C30 111.7(5) . . ?
C33 C32 C49 115.5(5) . . ?
C30 C32 C49 111.3(5) . . ?
C38 C33 C34 116.6(6) . . ?
C38 C33 C32 123.0(5) . . ?
C34 C33 C32 120.1(6) . . ?
O9 C34 C35 123.2(7) . . ?
O9 C34 C33 117.2(7) . . ?
C35 C34 C33 119.5(7) . . ?
C36 C35 C34 123.1(7) . . ?
C35 C36 O10 123.5(6) . . ?
C35 C36 C37 119.7(7) . . ?
O10 C36 C37 116.8(6) . . ?
C38 C37 C36 116.7(6) . . ?
C38 C37 C39 123.9(6) . . ?
C36 C37 C39 119.3(6) . . ?
C37 C38 C33 124.3(6) . . ?
C37 C39 C40 111.9(5) . 2_685 ?
C37 C39 C46 113.5(5) . . ?
C40 C39 C46 110.9(5) 2_685 . ?
C45 C40 C41 117.1(6) . . ?
C45 C40 C39 121.4(5) . 2_685 ?
C41 C40 C39 121.4(5) . 2_685 ?
C42 C41 O11 117.7(6) . . ?
C42 C41 C40 120.3(7) . . ?
O11 C41 C40 121.9(6) . . ?
C43 C44 C45 115.6(6) . . ?
C43 C44 C21 123.0(6) . . ?
C45 C44 C21 121.1(5) . . ?
C40 C45 C44 123.9(5) . . ?
C47 C46 C39 114.3(5) . . ?
C46 C47 C48 111.6(5) . . ?
C7 C48 C47 113.5(5) . . ?
C51 C49 C32 118.0(5) . . ?
C51 C50 C14 117.0(6) . 2_685 ?
C49 C51 C50 111.5(5) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./






# END of CIF
####################################################################### 
# 
# 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_platon_sq_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1974335'
loop_
_audit_author_name
_audit_author_address
'Daisuke Shimoyama'
;Hiroshima University
Japan
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;

_audit_creation_date             2020-06-16T13:56:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'(C102 H96 O24), 3(C7 H8), 12(C3 H7 N O), 6(C H Cl3), 12(H2 O)'
_chemical_formula_sum            'C165 H234 Cl18 N12 O48'
_chemical_formula_weight         3791.73

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_Int_Tables_number      176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   20.144(5)
_cell_length_b                   20.144(5)
_cell_length_c                   25.290(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8887(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9444
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      18.85

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    0.709
_exptl_crystal_F_000             1998

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_number            44702
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.989
_diffrn_reflns_theta_max         18.844
_diffrn_reflns_theta_full        18.845
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             2416
_reflns_number_gt                1554
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2416
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2126
_refine_ls_R_factor_gt           0.1692
_refine_ls_wR_factor_ref         0.6065
_refine_ls_wR_factor_gt          0.5562
_refine_ls_goodness_of_fit_ref   2.862
_refine_ls_restrained_S_all      2.862
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8789(8) 0.1727(8) 0.6206(7) 0.115(5) Uani 1 1 d . . . . .
C2 C 0.8392(10) 0.1906(10) 0.6572(8) 0.129(6) Uani 1 1 d . . . . .
C3 C 0.7688(9) 0.1390(8) 0.6758(7) 0.132(6) Uani 1 1 d . . . . .
H3 H 0.743823 0.153914 0.70111 0.159 Uiso 1 1 calc R U . . .
C4 C 0.7339(8) 0.0643(10) 0.6573(7) 0.127(5) Uani 1 1 d . . . . .
C5 C 0.7650(7) 0.0360(8) 0.6205(7) 0.122(6) Uani 1 1 d . . . . .
C6 C 0.8388(7) 0.0971(7) 0.6027(6) 0.118(6) Uani 1 1 d . . . . .
H6 H 0.862777 0.084079 0.57543 0.142 Uiso 1 1 calc R U . . .
C7 C 0.7300(8) -0.0428(6) 0.5995(9) 0.118(6) Uani 1 1 d . . . . .
H7 H 0.688528 -0.075837 0.624946 0.141 Uiso 1 1 calc R U . . .
C8 C 0.6898(10) -0.0490(6) 0.5465(12) 0.108(5) Uani 1 1 d . . . . .
C9 C 0.6106(10) -0.0614(7) 0.5521(12) 0.114(7) Uani 1 1 d . . . . .
C10 C 0.5798(9) -0.0681(6) 0.5024(14) 0.114(7) Uani 1 1 d . . . . .
H10 H 0.527816 -0.080002 0.501738 0.137 Uiso 1 1 calc R U . . .
C11 C 0.6136(9) -0.0600(7) 0.4530(12) 0.110(6) Uani 1 1 d . . . . .
C12 C 0.6914(9) -0.0486(7) 0.4522(13) 0.094(5) Uani 1 1 d . . . . .
C13 C 0.7179(10) -0.0449(7) 0.4977(13) 0.100(6) Uani 1 1 d . . . . .
H13 H 0.768259 -0.037705 0.497653 0.121 Uiso 1 1 calc R U . . .
C14 C 0.7217(8) -0.0473(8) 0.4034(10) 0.121(6) Uani 1 1 d . . . . .
H14 H 0.698655 -0.025589 0.378712 0.145 Uiso 1 1 calc R U . . .
C15 C 0.8149(6) 0.0102(6) 0.3996(7) 0.129(6) Uani 1 1 d . . . . .
H15A H 0.839974 -0.004401 0.427273 0.155 Uiso 1 1 calc R U . . .
H15B H 0.832929 0.002891 0.364853 0.155 Uiso 1 1 calc R U . . .
C16 C 0.8386(6) 0.0897(6) 0.4058(6) 0.119(5) Uani 1 1 d . . . . .
H16A H 0.824258 0.098627 0.441414 0.143 Uiso 1 1 calc R U . . .
H16B H 0.812375 0.104734 0.379266 0.143 Uiso 1 1 calc R U . . .
C17 C 0.9299(5) 0.1409(5) 0.3981(6) 0.122(6) Uani 1 1 d . . . . .
H17A H 0.955897 0.128061 0.426213 0.146 Uiso 1 1 calc R U . . .
H17B H 0.944387 0.128743 0.363598 0.146 Uiso 1 1 calc R U . . .
C301 C 0.2654(7) -0.1551(7) 0.4824(8) 0.156(7) Uani 1 1 d . . . . .
H30A H 0.214508 -0.200772 0.485375 0.234 Uiso 1 1 calc R U . . .
H30B H 0.287236 -0.138091 0.51775 0.234 Uiso 1 1 calc R U . . .
H30C H 0.261048 -0.11411 0.464778 0.234 Uiso 1 1 calc R U . . .
C302 C 0.2778(8) -0.2496(8) 0.4274(8) 0.184(9) Uani 1 1 d . . . . .
H30D H 0.224543 -0.279773 0.439466 0.276 Uiso 1 1 calc R U . . .
H30E H 0.278792 -0.244231 0.388878 0.276 Uiso 1 1 calc R U . . .
H30F H 0.305884 -0.275757 0.437523 0.276 Uiso 1 1 calc R U . . .
C303 C 0.3854(8) -0.1227(7) 0.4419(7) 0.129(6) Uani 1 1 d . . . . .
H303 H 0.404042 -0.071976 0.454565 0.155 Uiso 1 1 calc R U . . .
N301 N 0.3141(6) -0.1731(6) 0.4521(6) 0.125(5) Uani 1 1 d . . . . .
O1 O 0.5779(6) -0.0653(5) 0.4072(6) 0.137(5) Uani 1 1 d . . . . .
H1 H 0.530308 -0.087893 0.412342 0.205 Uiso 1 1 calc R U . . .
O2 O 0.8690(5) 0.2681(4) 0.6729(4) 0.129(4) Uani 1 1 d . . . . .
H2 H 0.871836 0.271096 0.706024 0.194 Uiso 1 1 calc R U . . .
O3 O 0.5733(6) -0.0668(6) 0.5945(7) 0.155(6) Uani 1 1 d . . . . .
H3A H 0.603372 -0.036173 0.617308 0.233 Uiso 1 1 calc R U . . .
O4 O 0.6625(5) 0.0087(5) 0.6753(5) 0.140(4) Uani 1 1 d . . . . .
H4 H 0.646736 0.027778 0.698163 0.21 Uiso 1 1 calc R U . . .
O301 O 0.4309(6) -0.1356(5) 0.4170(6) 0.171(5) Uani 1 1 d . . . . .
C201 C 0.7449(16) -0.2252(10) 0.7472(18) 0.205(7) Uani 0.5 1 d G . P A -1
H201 H 0.73622 -0.27588 0.74396 0.246 Uiso 0.5 1 calc R U P A -1
C202 C 0.6851(13) -0.2132(12) 0.7615(15) 0.205(7) Uani 0.5 1 d G . P A -1
H202 H 0.635533 -0.255675 0.768041 0.246 Uiso 0.5 1 calc R U P A -1
C203 C 0.6978(15) -0.1389(15) 0.7663(13) 0.205(7) Uani 0.5 1 d G . P A -1
H203 H 0.656927 -0.13074 0.776036 0.246 Uiso 0.5 1 calc R U P A -1
C204 C 0.7703(16) -0.0767(10) 0.7567(16) 0.205(7) Uani 0.5 1 d G . P A -1
H204 H 0.779008 -0.026009 0.75995 0.246 Uiso 0.5 1 calc R U P A -1
C205 C 0.8301(13) -0.0887(12) 0.7424(17) 0.205(7) Uani 0.5 1 d G . P A -1
H205 H 0.879695 -0.046213 0.73587 0.246 Uiso 0.5 1 calc R U P A -1
C206 C 0.8174(15) -0.1629(15) 0.7377(18) 0.205(7) Uani 0.5 1 d G . P A -1
C208 C 0.888(2) -0.1774(17) 0.744(3) 0.205(7) Uani 0.5 1 d . . P A -1
H20A H 0.869844 -0.232125 0.739569 0.307 Uiso 0.5 1 calc R U P A -1
H20B H 0.926436 -0.148138 0.716924 0.307 Uiso 0.5 1 calc R U P A -1
H20C H 0.910451 -0.160747 0.779128 0.307 Uiso 0.5 1 calc R U P A -1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(18) . ?
C1 C6 1.396(16) . ?
C1 C14 1.49(2) 8_666 ?
C2 C3 1.356(18) . ?
C2 O2 1.421(17) . ?
C3 C4 1.387(18) . ?
C3 H3 0.95 . ?
C4 O4 1.384(14) . ?
C4 C5 1.393(18) . ?
C5 C6 1.449(17) . ?
C5 C7 1.476(17) . ?
C6 H6 0.95 . ?
C7 C8 1.54(2) . ?
C7 C17 1.539(17) 9_546 ?
C7 H7 1 . ?
C8 C13 1.34(2) . ?
C8 C9 1.49(3) . ?
C9 O3 1.28(2) . ?
C9 C10 1.38(2) . ?
C10 C11 1.39(2) . ?
C10 H10 0.95 . ?
C11 O1 1.34(2) . ?
C11 C12 1.47(2) . ?
C12 C13 1.26(2) . ?
C12 C14 1.37(2) . ?
C13 H13 0.95 . ?
C14 C15 1.644(18) . ?
C14 H14 1 . ?
C15 C16 1.432(15) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.608(15) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C301 N301 1.426(16) . ?
C301 H30A 0.98 . ?
C301 H30B 0.98 . ?
C301 H30C 0.98 . ?
C302 N301 1.475(16) . ?
C302 H30D 0.98 . ?
C302 H30E 0.98 . ?
C302 H30F 0.98 . ?
C303 O301 1.242(17) . ?
C303 N301 1.304(14) . ?
C303 H303 0.95 . ?
O1 H1 0.84 . ?
O2 H2 0.84 . ?
O3 H3A 0.84 . ?
O4 H4 0.84 . ?
C201 C202 1.39 . ?
C201 C206 1.39 . ?
C201 H201 0.95 . ?
C202 C203 1.39 . ?
C202 H202 0.95 . ?
C203 C204 1.39 . ?
C203 H203 0.95 . ?
C204 C205 1.39 . ?
C204 H204 0.95 . ?
C205 C206 1.39 . ?
C205 H205 0.95 . ?
C206 C208 1.59(3) . ?
C208 H20A 0.98 . ?
C208 H20B 0.98 . ?
C208 H20C 0.98 . ?

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
C2 C1 C6 114.0(14) . . ?
C2 C1 C14 123.1(13) . 8_666 ?
C6 C1 C14 122.3(15) . 8_666 ?
C3 C2 C1 123.5(15) . . ?
C3 C2 O2 116.7(16) . . ?
C1 C2 O2 119.5(15) . . ?
C2 C3 C4 118.9(15) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
O4 C4 C3 121.7(16) . . ?
O4 C4 C5 112.7(14) . . ?
C3 C4 C5 125.6(14) . . ?
C4 C5 C6 110.0(13) . . ?
C4 C5 C7 127.6(13) . . ?
C6 C5 C7 122.4(14) . . ?
C1 C6 C5 127.9(14) . . ?
C1 C6 H6 116.1 . . ?
C5 C6 H6 116.1 . . ?
C5 C7 C8 110.4(12) . . ?
C5 C7 C17 109.4(13) . 9_546 ?
C8 C7 C17 118.3(14) . 9_546 ?
C5 C7 H7 105.9 . . ?
C8 C7 H7 105.9 . . ?
C17 C7 H7 105.9 9_546 . ?
C13 C8 C9 118.8(19) . . ?
C13 C8 C7 127(2) . . ?
C9 C8 C7 114(2) . . ?
O3 C9 C10 122.5(19) . . ?
O3 C9 C8 129(2) . . ?
C10 C9 C8 109(2) . . ?
C9 C10 C11 130(2) . . ?
C9 C10 H10 115.2 . . ?
C11 C10 H10 115.2 . . ?
O1 C11 C10 123.6(19) . . ?
O1 C11 C12 119(3) . . ?
C10 C11 C12 117(2) . . ?
C13 C12 C14 130.7(18) . . ?
C13 C12 C11 113(2) . . ?
C14 C12 C11 116(2) . . ?
C12 C13 C8 133(2) . . ?
C12 C13 H13 113.4 . . ?
C8 C13 H13 113.4 . . ?
C12 C14 C1 118.8(14) . 9_546 ?
C12 C14 C15 114.0(15) . . ?
C1 C14 C15 105.9(14) 9_546 . ?
C12 C14 H14 105.7 . . ?
C1 C14 H14 105.7 9_546 . ?
C15 C14 H14 105.7 . . ?
C16 C15 C14 114.0(11) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 C17 109.8(9) . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C7 C17 C16 111.6(9) 8_666 . ?
C7 C17 H17A 109.3 8_666 . ?
C16 C17 H17A 109.3 . . ?
C7 C17 H17B 109.3 8_666 . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108 . . ?
N301 C301 H30A 109.5 . . ?
N301 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
N301 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
N301 C302 H30D 109.5 . . ?
N301 C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
N301 C302 H30F 109.5 . . ?
H30D C302 H30F 109.5 . . ?
H30E C302 H30F 109.5 . . ?
O301 C303 N301 125.3(13) . . ?
O301 C303 H303 117.4 . . ?
N301 C303 H303 117.4 . . ?
C303 N301 C301 122.6(12) . . ?
C303 N301 C302 120.5(13) . . ?
C301 N301 C302 116.6(11) . . ?
C11 O1 H1 109.5 . . ?
C2 O2 H2 109.5 . . ?
C9 O3 H3A 109.5 . . ?
C4 O4 H4 109.5 . . ?
C202 C201 C206 120 . . ?
C202 C201 H201 120 . . ?
C206 C201 H201 120 . . ?
C201 C202 C203 120 . . ?
C201 C202 H202 120 . . ?
C203 C202 H202 120 . . ?
C204 C203 C202 120 . . ?
C204 C203 H203 120 . . ?
C202 C203 H203 120 . . ?
C205 C204 C203 120 . . ?
C205 C204 H204 120 . . ?
C203 C204 H204 120 . . ?
C204 C205 C206 120 . . ?
C204 C205 H205 120 . . ?
C206 C205 H205 120 . . ?
C205 C206 C201 120 . . ?
C205 C206 C208 119(2) . . ?
C201 C206 C208 117(2) . . ?
C206 C208 H20A 109.5 . . ?
C206 C208 H20B 109.5 . . ?
H20A C208 H20B 109.5 . . ?
C206 C208 H20C 109.5 . . ?
H20A C208 H20C 109.5 . . ?
H20B C208 H20C 109.5 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./






# END of CIF
####################################################################### 
# 
# 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_platon_sq_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1974334'
loop_
_audit_author_name
_audit_author_address
'Daisuke Shimoyama'
;Hiroshima University
Japan
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;

_audit_creation_date             2020-06-16T13:35:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'(C102 H96 O24), 6(C5 H12), 10(C3 H7 N O), 2(C H Cl3), 2(H2 O)'
_chemical_formula_sum            'C164 H244 Cl6 N10 O36'
_chemical_formula_weight         3144.38

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.207(9)
_cell_length_b                   15.514(9)
_cell_length_c                   19.951(12)
_cell_angle_alpha                69.268(7)
_cell_angle_beta                 69.788(8)
_cell_angle_gamma                81.759(8)
_cell_volume                     4130(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3375
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      22.52

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1688

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.1396
_diffrn_reflns_number            18292
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.084
_diffrn_reflns_theta_full        25.084
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_reflns_Friedel_coverage         0
_reflns_number_total             14061
_reflns_number_gt                5544
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14061
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2182
_refine_ls_R_factor_gt           0.1379
_refine_ls_wR_factor_ref         0.4565
_refine_ls_wR_factor_gt          0.4028
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_restrained_S_all      1.268
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
O6 O 0.2514(4) 0.2545(4) 0.8230(3) 0.0743(15) Uani 1 1 d . . . . .
H6 H 0.249236 0.311494 0.800319 0.112 Uiso 1 1 calc R U . . .
O5 O 0.0032(3) 0.1328(4) 0.7879(2) 0.0680(14) Uani 1 1 d . . . . .
H5 H -0.027908 0.15606 0.821489 0.102 Uiso 1 1 calc R U . . .
O4 O -0.0636(3) 0.1501(4) 0.6734(3) 0.0778(16) Uani 1 1 d . . . . .
H107 H -0.043126 0.12351 0.709977 0.117 Uiso 1 1 calc R U . . .
O3 O 0.0414(3) 0.3162(4) 0.4092(3) 0.0725(15) Uani 1 1 d . . . . .
H3 H -0.016174 0.315204 0.416071 0.109 Uiso 1 1 calc R U . . .
O8 O 0.1835(4) -0.3369(4) 0.9199(2) 0.0762(15) Uani 1 1 d . . . . .
H8 H 0.166021 -0.359157 0.967293 0.114 Uiso 1 1 calc R U . . .
O10 O 0.5416(5) -0.0865(4) 0.9313(3) 0.0897(18) Uani 1 1 d . . . . .
H10 H 0.540107 -0.139936 0.930432 0.135 Uiso 1 1 calc R U . . .
O7 O 0.4234(5) 0.2171(4) 0.8436(3) 0.0948(19) Uani 1 1 d . . . . .
H7 H 0.373469 0.238955 0.834237 0.142 Uiso 1 1 calc R U . . .
O9 O 0.4428(4) -0.2343(4) 0.9603(3) 0.0905(18) Uani 1 1 d . . . . .
H9 H 0.460524 -0.286785 0.983475 0.136 Uiso 1 1 calc R U . . .
O1 O 0.4005(4) 0.5536(4) 0.4240(4) 0.0892(18) Uani 1 1 d . . . . .
H1 H 0.391633 0.605127 0.39371 0.134 Uiso 1 1 calc R U . . .
O101 O 0.1216(4) 0.6033(4) 0.5710(3) 0.0919(19) Uani 1 1 d . . . . .
O11 O 0.8097(5) 0.4493(4) 0.1599(3) 0.114(3) Uani 1 1 d . . . . .
H11 H 0.852113 0.408232 0.162329 0.172 Uiso 1 1 calc R U . . .
O2 O 0.1534(4) 0.4570(4) 0.3753(4) 0.0965(19) Uani 1 1 d . . . . .
H2 H 0.129946 0.505279 0.385197 0.145 Uiso 1 1 calc R U . . .
O12 O 0.5824(5) 0.5667(4) 0.3347(3) 0.108(2) Uani 1 1 d . . . . .
H100 H 0.540501 0.552528 0.377121 0.162 Uiso 1 1 calc R U . . .
C29 C 0.4075(5) 0.4007(4) 0.4211(3) 0.0477(17) Uani 1 1 d . . . . .
C41 C 0.2563(5) 0.1330(4) 0.6959(3) 0.0518(18) Uani 1 1 d . . . . .
H9A H 0.300637 0.110478 0.658533 0.062 Uiso 1 1 calc R U . . .
N101 N 0.1587(5) 0.4518(5) 0.5912(4) 0.078(2) Uani 1 1 d . . . . .
C30 C 0.3645(5) 0.3346(5) 0.4115(3) 0.0509(17) Uani 1 1 d . . . . .
H37 H 0.395223 0.275929 0.416952 0.061 Uiso 1 1 calc R U . . .
C36 C 0.2900(5) 0.1774(5) 0.7294(4) 0.0558(18) Uani 1 1 d . . . . .
C46 C 0.7004(5) 0.3402(4) 0.2670(3) 0.0507(17) Uani 1 1 d . . . . .
C13 C 0.3907(5) -0.2026(4) 0.7882(3) 0.0533(17) Uani 1 1 d . . . . .
H23 H 0.418137 -0.174792 0.735167 0.064 Uiso 1 1 calc R U . . .
C47 C 0.6257(4) 0.3300(4) 0.3316(3) 0.0501(17) Uani 1 1 d . . . . .
H47 H 0.60047 0.27025 0.358559 0.06 Uiso 1 1 calc R U . . .
C4 C 0.4567(5) 0.0235(5) 0.7684(3) 0.0539(18) Uani 1 1 d . . . . .
H4 H 0.445395 0.009075 0.729597 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2832(5) 0.3451(5) 0.3952(3) 0.0564(19) Uani 1 1 d . . . . .
C51 C 0.7655(4) -0.2699(5) 0.6069(3) 0.0525(18) Uani 1 1 d . . . . .
H52 H 0.794765 -0.298413 0.647796 0.063 Uiso 1 1 calc R U . . .
C40 C 0.1611(4) 0.1177(4) 0.7123(3) 0.0459(16) Uani 1 1 d . . . . .
C31 C 0.5017(4) 0.3847(5) 0.4365(3) 0.0521(17) Uani 1 1 d . . . . .
H35 H 0.505282 0.432008 0.458855 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0981(5) 0.1482(5) 0.7687(4) 0.0525(17) Uani 1 1 d . . . . .
C16 C 0.2583(5) -0.2594(5) 0.7619(3) 0.0535(18) Uani 1 1 d . . . . .
H28 H 0.191652 -0.274723 0.792974 0.064 Uiso 1 1 calc R U . . .
C33 C 0.4352(4) 0.2813(4) 0.5717(3) 0.0505(17) Uani 1 1 d . . . . .
H33A H 0.372302 0.275628 0.569395 0.061 Uiso 1 1 calc R U . . .
H33B H 0.434253 0.336959 0.585271 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5090(5) 0.2913(5) 0.4939(3) 0.0583(19) Uani 1 1 d . . . . .
H34A H 0.572364 0.282676 0.499057 0.07 Uiso 1 1 calc R U . . .
H34B H 0.500383 0.242544 0.475525 0.07 Uiso 1 1 calc R U . . .
C5 C 0.4936(5) -0.0421(5) 0.8174(4) 0.062(2) Uani 1 1 d . . . . .
C35 C 0.3951(5) 0.1909(5) 0.7149(3) 0.0545(18) Uani 1 1 d . . . . .
H14 H 0.39995 0.25152 0.720461 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1020(4) 0.1402(5) 0.6018(4) 0.0539(18) Uani 1 1 d . . . . .
C42 C 0.5825(5) 0.4024(5) 0.3618(3) 0.0554(18) Uani 1 1 d . . . . .
C37 C 0.2217(5) 0.2072(5) 0.7868(4) 0.0599(19) Uani 1 1 d . . . . .
C3 C 0.4337(5) 0.1158(5) 0.7733(3) 0.0588(19) Uani 1 1 d . . . . .
C18 C 0.1253(4) 0.0707(5) 0.6713(4) 0.0517(17) Uani 1 1 d . . . . .
H7B H 0.064884 0.041736 0.70772 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2551(5) -0.1675(4) 0.6964(4) 0.0605(19) Uani 1 1 d . . . . .
H29A H 0.320255 -0.147168 0.667509 0.073 Uiso 1 1 calc R U . . .
H29B H 0.22975 -0.181021 0.661746 0.073 Uiso 1 1 calc R U . . .
C34 C 0.4579(5) 0.1950(5) 0.6328(3) 0.0587(19) Uani 1 1 d . . . . .
H32A H 0.524642 0.195493 0.628573 0.07 Uiso 1 1 calc R U . . .
H32B H 0.448329 0.138867 0.623603 0.07 Uiso 1 1 calc R U . . .
C38 C 0.1276(6) 0.1951(5) 0.8039(4) 0.060(2) Uani 1 1 d . . . . .
H12 H 0.082888 0.219195 0.840078 0.072 Uiso 1 1 calc R U . . .
C8 C 0.4356(5) -0.1975(5) 0.8343(3) 0.061(2) Uani 1 1 d . . . . .
C17 C 0.1917(5) -0.0092(5) 0.6511(4) 0.0552(18) Uani 1 1 d . . . . .
H31A H 0.168811 -0.031134 0.619311 0.066 Uiso 1 1 calc R U . . .
H31B H 0.255019 0.015573 0.620549 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5224(5) -0.1393(5) 0.8065(3) 0.0537(18) Uani 1 1 d . . . . .
H7A H 0.562009 -0.17186 0.839377 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1998(5) -0.0902(4) 0.7182(3) 0.0545(18) Uani 1 1 d . . . . .
H14A H 0.229543 -0.070212 0.747138 0.065 Uiso 1 1 calc R U . . .
H14B H 0.136188 -0.111404 0.751758 0.065 Uiso 1 1 calc R U . . .
C50 C 0.7022(5) -0.1894(5) 0.6263(4) 0.0609(19) Uani 1 1 d . . . . .
H51A H 0.666939 -0.164208 0.58976 0.073 Uiso 1 1 calc R U . . .
H51B H 0.742999 -0.140146 0.618576 0.073 Uiso 1 1 calc R U . . .
C24 C 0.1710(5) 0.1719(5) 0.5326(3) 0.0528(18) Uani 1 1 d . . . . .
H202 H 0.233976 0.151747 0.529119 0.063 Uiso 1 1 calc R U . . .
C12 C 0.3053(5) -0.2473(5) 0.8151(3) 0.058(2) Uani 1 1 d . . . . .
C22 C 0.0606(5) 0.2608(5) 0.4728(4) 0.064(2) Uani 1 1 d . . . . .
C48 C 0.5857(5) -0.1262(5) 0.7221(4) 0.0592(19) Uani 1 1 d . . . . .
H49A H 0.546745 -0.098039 0.688592 0.071 Uiso 1 1 calc R U . . .
H49B H 0.635639 -0.082471 0.707892 0.071 Uiso 1 1 calc R U . . .
C23 C 0.1525(5) 0.2317(5) 0.4681(3) 0.0552(18) Uani 1 1 d . . . . .
C2 C 0.4437(6) 0.1298(5) 0.8335(4) 0.066(2) Uani 1 1 d . . . . .
C26 C 0.2376(6) 0.4361(5) 0.3895(4) 0.070(2) Uani 1 1 d . . . . .
C45 C 0.7379(6) 0.4271(6) 0.2261(4) 0.079(2) Uani 1 1 d . . . . .
C11 C 0.2671(6) -0.2934(5) 0.8948(4) 0.069(2) Uani 1 1 d . . . . .
C20 C 0.0111(5) 0.1756(5) 0.6068(4) 0.0604(19) Uani 1 1 d . . . . .
C49 C 0.6296(5) -0.2120(5) 0.7085(4) 0.069(2) Uani 1 1 d . . . . .
H50A H 0.580734 -0.252473 0.714452 0.083 Uiso 1 1 calc R U . . .
H50B H 0.662007 -0.245171 0.74615 0.083 Uiso 1 1 calc R U . . .
C6 C 0.5066(6) -0.0241(6) 0.8770(4) 0.073(2) Uani 1 1 d . . . . .
C43 C 0.6180(6) 0.4892(5) 0.3174(4) 0.069(2) Uani 1 1 d . . . . .
N131 N 0.8402(6) 0.0807(6) 0.0351(4) 0.110(3) Uani 1 1 d . . . . .
C21 C -0.0089(5) 0.2315(5) 0.5424(4) 0.070(2) Uani 1 1 d . . . . .
H201 H -0.072102 0.250551 0.545732 0.084 Uiso 1 1 calc R U . . .
C28 C 0.3605(6) 0.4880(5) 0.4156(4) 0.068(2) Uani 1 1 d . . . . .
C9 C 0.3951(6) -0.2429(5) 0.9129(4) 0.070(2) Uani 1 1 d . . . . .
O131 O 0.9029(5) 0.1652(6) -0.0874(4) 0.133(3) Uani 1 1 d . . . . .
C27 C 0.2758(6) 0.5008(6) 0.3999(5) 0.079(2) Uani 1 1 d . . . . .
H40 H 0.24372 0.558681 0.396509 0.095 Uiso 1 1 calc R U . . .
C1 C 0.4777(6) 0.0665(6) 0.8844(4) 0.074(2) Uani 1 1 d . . . . .
H1A H 0.48313 0.080561 0.925456 0.089 Uiso 1 1 calc R U . . .
C10 C 0.3145(6) -0.2881(5) 0.9401(4) 0.075(2) Uani 1 1 d . . . . .
H26 H 0.28941 -0.317627 0.99314 0.09 Uiso 1 1 calc R U . . .
C44 C 0.6965(7) 0.5023(6) 0.2496(4) 0.098(3) Uani 1 1 d . . . . .
H44 H 0.720489 0.562287 0.220715 0.117 Uiso 1 1 calc R U . . .
C132 C 0.7621(7) 0.0385(6) 0.1008(5) 0.103(3) Uani 1 1 d . . . . .
H13A H 0.784367 0.007969 0.144387 0.155 Uiso 1 1 calc R U . . .
H13B H 0.714884 0.086038 0.111604 0.155 Uiso 1 1 calc R U . . .
H13C H 0.734356 -0.007073 0.090875 0.155 Uiso 1 1 calc R U . . .
C103 C 0.1071(9) 0.5137(10) 0.5726(5) 0.130(5) Uani 1 1 d . . . . .
H103 H 0.056432 0.503656 0.558877 0.156 Uiso 1 1 calc R U . . .
C101 C 0.1682(10) 0.3584(7) 0.5912(6) 0.162(6) Uani 1 1 d . . . . .
H10A H 0.21919 0.326759 0.610789 0.243 Uiso 1 1 calc R U . . .
H10B H 0.109471 0.326405 0.623232 0.243 Uiso 1 1 calc R U . . .
H10C H 0.182361 0.35825 0.539401 0.243 Uiso 1 1 calc R U . . .
C133 C 0.8436(8) 0.1244(9) -0.0290(5) 0.132(5) Uani 1 1 d . . . . .
H133 H 0.784303 0.128029 -0.035906 0.158 Uiso 1 1 calc R U . . .
C102 C 0.2442(9) 0.4601(9) 0.6134(7) 0.146(5) Uani 1 1 d . . . . .
H10D H 0.232617 0.510374 0.634556 0.219 Uiso 1 1 calc R U . . .
H10E H 0.30004 0.473045 0.568477 0.219 Uiso 1 1 calc R U . . .
H10F H 0.254115 0.402107 0.651207 0.219 Uiso 1 1 calc R U . . .
C131 C 0.9245(12) 0.1011(12) 0.0626(10) 0.212(7) Uani 1 1 d . . . . .
H13D H 0.915815 0.062539 0.115218 0.317 Uiso 1 1 calc R U . . .
H13E H 0.985662 0.086466 0.030293 0.317 Uiso 1 1 calc R U . . .
H13F H 0.921664 0.166221 0.058382 0.317 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
O6 C37 1.399(8) . ?
O6 H6 0.84 . ?
O5 C39 1.392(8) . ?
O5 H5 0.84 . ?
O4 C20 1.388(8) . ?
O4 H107 0.84 . ?
O3 C22 1.358(8) . ?
O3 H3 0.84 . ?
O8 C11 1.375(9) . ?
O8 H8 0.84 . ?
O10 C6 1.380(9) . ?
O10 H10 0.84 . ?
O7 C2 1.415(9) . ?
O7 H7 0.84 . ?
O9 C9 1.424(9) . ?
O9 H9 0.84 . ?
O1 C28 1.342(9) . ?
O1 H1 0.84 . ?
O101 C103 1.426(15) . ?
O11 C45 1.359(8) . ?
O11 H11 0.84 . ?
O2 C26 1.375(9) . ?
O2 H2 0.84 . ?
O12 C43 1.356(8) . ?
O12 H100 0.84 . ?
C29 C30 1.391(9) . ?
C29 C28 1.424(9) . ?
C29 C31 1.536(9) . ?
C41 C36 1.359(9) . ?
C41 C40 1.406(9) . ?
C41 H9A 0.95 . ?
N101 C103 1.188(11) . ?
N101 C101 1.436(11) . ?
N101 C102 1.545(13) . ?
C30 C25 1.357(9) . ?
C30 H37 0.95 . ?
C36 C37 1.420(9) . ?
C36 C35 1.554(10) . ?
C46 C47 1.369(8) . ?
C46 C45 1.388(9) . ?
C46 C16 1.527(9) 2_656 ?
C13 C8 1.350(9) . ?
C13 C12 1.402(10) . ?
C13 H23 0.95 . ?
C47 C42 1.431(9) . ?
C47 H47 0.95 . ?
C4 C5 1.349(9) . ?
C4 C3 1.454(9) . ?
C4 H4 0.95 . ?
C25 C26 1.466(10) . ?
C25 C51 1.488(10) 2_656 ?
C51 C50 1.541(9) . ?
C51 C23 1.562(9) 2_656 ?
C51 H52 1 . ?
C40 C39 1.384(9) . ?
C40 C18 1.529(9) . ?
C31 C32 1.512(9) . ?
C31 C42 1.533(8) . ?
C31 H35 1 . ?
C39 C38 1.377(9) . ?
C16 C12 1.542(9) . ?
C16 C15 1.564(9) . ?
C16 H28 1 . ?
C33 C32 1.539(8) . ?
C33 C34 1.550(9) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C32 H34A 0.99 . ?
C32 H34B 0.99 . ?
C5 C6 1.394(10) . ?
C5 C7 1.578(9) . ?
C35 C3 1.542(9) . ?
C35 C34 1.569(8) . ?
C35 H14 1 . ?
C19 C24 1.384(9) . ?
C19 C20 1.395(9) . ?
C19 C18 1.543(9) . ?
C42 C43 1.386(9) . ?
C37 C38 1.376(10) . ?
C3 C2 1.353(9) . ?
C18 C17 1.559(8) . ?
C18 H7B 1 . ?
C15 C14 1.472(8) . ?
C15 H29A 0.99 . ?
C15 H29B 0.99 . ?
C34 H32A 0.99 . ?
C34 H32B 0.99 . ?
C38 H12 0.95 . ?
C8 C9 1.417(9) . ?
C8 C7 1.531(10) . ?
C17 C14 1.505(8) . ?
C17 H31A 0.99 . ?
C17 H31B 0.99 . ?
C7 C48 1.580(9) . ?
C7 H7A 1 . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C50 C49 1.577(9) . ?
C50 H51A 0.99 . ?
C50 H51B 0.99 . ?
C24 C23 1.389(9) . ?
C24 H202 0.95 . ?
C12 C11 1.433(9) . ?
C22 C23 1.387(9) . ?
C22 C21 1.389(10) . ?
C48 C49 1.473(9) . ?
C48 H49A 0.99 . ?
C48 H49B 0.99 . ?
C2 C1 1.332(10) . ?
C26 C27 1.337(11) . ?
C45 C44 1.398(11) . ?
C11 C10 1.366(10) . ?
C20 C21 1.380(9) . ?
C49 H50A 0.99 . ?
C49 H50B 0.99 . ?
C6 C1 1.455(11) . ?
C43 C44 1.433(10) . ?
N131 C133 1.202(11) . ?
N131 C132 1.448(10) . ?
N131 C131 1.664(18) . ?
C21 H201 0.95 . ?
C28 C27 1.399(11) . ?
C9 C10 1.345(11) . ?
O131 C133 1.219(11) . ?
C27 H40 0.95 . ?
C1 H1A 0.95 . ?
C10 H26 0.95 . ?
C44 H44 0.95 . ?
C132 H13A 0.98 . ?
C132 H13B 0.98 . ?
C132 H13C 0.98 . ?
C103 H103 0.95 . ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
C133 H133 0.95 . ?
C102 H10D 0.98 . ?
C102 H10E 0.98 . ?
C102 H10F 0.98 . ?
C131 H13D 0.98 . ?
C131 H13E 0.98 . ?
C131 H13F 0.98 . ?

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
C37 O6 H6 109.5 . . ?
C39 O5 H5 109.5 . . ?
C20 O4 H107 109.5 . . ?
C22 O3 H3 109.5 . . ?
C11 O8 H8 109.5 . . ?
C6 O10 H10 109.5 . . ?
C2 O7 H7 109.5 . . ?
C9 O9 H9 109.5 . . ?
C28 O1 H1 109.5 . . ?
C45 O11 H11 109.5 . . ?
C26 O2 H2 109.5 . . ?
C43 O12 H100 109.5 . . ?
C30 C29 C28 117.1(7) . . ?
C30 C29 C31 123.8(6) . . ?
C28 C29 C31 119.1(7) . . ?
C36 C41 C40 125.2(6) . . ?
C36 C41 H9A 117.4 . . ?
C40 C41 H9A 117.4 . . ?
C103 N101 C101 132.4(12) . . ?
C103 N101 C102 124.9(11) . . ?
C101 N101 C102 102.3(9) . . ?
C25 C30 C29 126.9(7) . . ?
C25 C30 H37 116.6 . . ?
C29 C30 H37 116.6 . . ?
C41 C36 C37 115.6(7) . . ?
C41 C36 C35 125.9(6) . . ?
C37 C36 C35 118.3(7) . . ?
C47 C46 C45 118.6(6) . . ?
C47 C46 C16 121.8(6) . 2_656 ?
C45 C46 C16 119.6(6) . 2_656 ?
C8 C13 C12 122.9(6) . . ?
C8 C13 H23 118.6 . . ?
C12 C13 H23 118.6 . . ?
C46 C47 C42 125.1(6) . . ?
C46 C47 H47 117.4 . . ?
C42 C47 H47 117.4 . . ?
C5 C4 C3 121.7(6) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C30 C25 C26 114.2(7) . . ?
C30 C25 C51 125.1(6) . 2_656 ?
C26 C25 C51 120.2(7) . 2_656 ?
C25 C51 C50 115.7(6) 2_656 . ?
C25 C51 C23 111.4(5) 2_656 2_656 ?
C50 C51 C23 109.8(5) . 2_656 ?
C25 C51 H52 106.4 2_656 . ?
C50 C51 H52 106.4 . . ?
C23 C51 H52 106.4 2_656 . ?
C39 C40 C41 116.4(6) . . ?
C39 C40 C18 119.8(6) . . ?
C41 C40 C18 123.8(6) . . ?
C32 C31 C42 113.2(5) . . ?
C32 C31 C29 112.5(5) . . ?
C42 C31 C29 109.9(5) . . ?
C32 C31 H35 107 . . ?
C42 C31 H35 107 . . ?
C29 C31 H35 107 . . ?
C38 C39 C40 121.1(7) . . ?
C38 C39 O5 120.4(6) . . ?
C40 C39 O5 118.4(6) . . ?
C46 C16 C12 113.3(5) 2_656 . ?
C46 C16 C15 112.5(5) 2_656 . ?
C12 C16 C15 111.9(5) . . ?
C46 C16 H28 106.2 2_656 . ?
C12 C16 H28 106.2 . . ?
C15 C16 H28 106.2 . . ?
C32 C33 C34 110.4(5) . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C31 C32 C33 111.8(5) . . ?
C31 C32 H34A 109.3 . . ?
C33 C32 H34A 109.3 . . ?
C31 C32 H34B 109.3 . . ?
C33 C32 H34B 109.3 . . ?
H34A C32 H34B 107.9 . . ?
C4 C5 C6 120.3(7) . . ?
C4 C5 C7 119.4(6) . . ?
C6 C5 C7 120.3(6) . . ?
C3 C35 C36 112.0(5) . . ?
C3 C35 C34 109.8(6) . . ?
C36 C35 C34 112.4(5) . . ?
C3 C35 H14 107.5 . . ?
C36 C35 H14 107.5 . . ?
C34 C35 H14 107.5 . . ?
C24 C19 C20 117.4(6) . . ?
C24 C19 C18 121.2(6) . . ?
C20 C19 C18 121.4(6) . . ?
C43 C42 C47 114.8(6) . . ?
C43 C42 C31 123.2(6) . . ?
C47 C42 C31 122.0(6) . . ?
C38 C37 O6 120.0(6) . . ?
C38 C37 C36 121.3(7) . . ?
O6 C37 C36 118.7(7) . . ?
C2 C3 C4 116.3(7) . . ?
C2 C3 C35 122.7(7) . . ?
C4 C3 C35 120.9(5) . . ?
C40 C18 C19 112.4(5) . . ?
C40 C18 C17 112.9(5) . . ?
C19 C18 C17 111.9(5) . . ?
C40 C18 H7B 106.4 . . ?
C19 C18 H7B 106.4 . . ?
C17 C18 H7B 106.4 . . ?
C14 C15 C16 116.9(5) . . ?
C14 C15 H29A 108.1 . . ?
C16 C15 H29A 108.1 . . ?
C14 C15 H29B 108.1 . . ?
C16 C15 H29B 108.1 . . ?
H29A C15 H29B 107.3 . . ?
C33 C34 C35 112.2(6) . . ?
C33 C34 H32A 109.2 . . ?
C35 C34 H32A 109.2 . . ?
C33 C34 H32B 109.2 . . ?
C35 C34 H32B 109.2 . . ?
H32A C34 H32B 107.9 . . ?
C37 C38 C39 120.2(7) . . ?
C37 C38 H12 119.9 . . ?
C39 C38 H12 119.9 . . ?
C13 C8 C9 117.4(7) . . ?
C13 C8 C7 123.2(6) . . ?
C9 C8 C7 119.2(7) . . ?
C14 C17 C18 114.7(5) . . ?
C14 C17 H31A 108.6 . . ?
C18 C17 H31A 108.6 . . ?
C14 C17 H31B 108.6 . . ?
C18 C17 H31B 108.6 . . ?
H31A C17 H31B 107.6 . . ?
C8 C7 C5 110.5(5) . . ?
C8 C7 C48 115.0(6) . . ?
C5 C7 C48 109.7(5) . . ?
C8 C7 H7A 107.1 . . ?
C5 C7 H7A 107.1 . . ?
C48 C7 H7A 107.1 . . ?
C15 C14 C17 112.6(5) . . ?
C15 C14 H14A 109.1 . . ?
C17 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C17 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C51 C50 C49 116.8(6) . . ?
C51 C50 H51A 108.1 . . ?
C49 C50 H51A 108.1 . . ?
C51 C50 H51B 108.1 . . ?
C49 C50 H51B 108.1 . . ?
H51A C50 H51B 107.3 . . ?
C19 C24 C23 123.0(6) . . ?
C19 C24 H202 118.5 . . ?
C23 C24 H202 118.5 . . ?
C13 C12 C11 118.2(7) . . ?
C13 C12 C16 122.5(5) . . ?
C11 C12 C16 118.8(7) . . ?
O3 C22 C23 119.0(6) . . ?
O3 C22 C21 122.2(6) . . ?
C23 C22 C21 118.8(7) . . ?
C49 C48 C7 114.3(6) . . ?
C49 C48 H49A 108.7 . . ?
C7 C48 H49A 108.7 . . ?
C49 C48 H49B 108.7 . . ?
C7 C48 H49B 108.7 . . ?
H49A C48 H49B 107.6 . . ?
C22 C23 C24 118.7(6) . . ?
C22 C23 C51 120.9(6) . 2_656 ?
C24 C23 C51 120.3(6) . 2_656 ?
C1 C2 C3 124.1(8) . . ?
C1 C2 O7 115.0(7) . . ?
C3 C2 O7 120.9(7) . . ?
C27 C26 O2 117.9(7) . . ?
C27 C26 C25 120.7(7) . . ?
O2 C26 C25 121.4(8) . . ?
O11 C45 C46 125.9(7) . . ?
O11 C45 C44 114.2(7) . . ?
C46 C45 C44 119.7(7) . . ?
C10 C11 O8 125.0(6) . . ?
C10 C11 C12 117.8(7) . . ?
O8 C11 C12 117.2(7) . . ?
C21 C20 O4 117.2(6) . . ?
C21 C20 C19 119.9(6) . . ?
O4 C20 C19 122.7(6) . . ?
C48 C49 C50 110.0(6) . . ?
C48 C49 H50A 109.7 . . ?
C50 C49 H50A 109.7 . . ?
C48 C49 H50B 109.7 . . ?
C50 C49 H50B 109.7 . . ?
H50A C49 H50B 108.2 . . ?
O10 C6 C5 125.3(8) . . ?
O10 C6 C1 117.0(7) . . ?
C5 C6 C1 117.7(7) . . ?
O12 C43 C42 123.1(6) . . ?
O12 C43 C44 115.4(7) . . ?
C42 C43 C44 121.5(7) . . ?
C133 N131 C132 131.0(10) . . ?
C133 N131 C131 115.5(11) . . ?
C132 N131 C131 109.6(9) . . ?
C20 C21 C22 121.8(7) . . ?
C20 C21 H201 119.1 . . ?
C22 C21 H201 119.1 . . ?
O1 C28 C27 123.8(7) . . ?
O1 C28 C29 118.6(7) . . ?
C27 C28 C29 117.6(8) . . ?
C10 C9 C8 121.0(8) . . ?
C10 C9 O9 122.8(6) . . ?
C8 C9 O9 116.1(7) . . ?
C26 C27 C28 123.6(8) . . ?
C26 C27 H40 118.2 . . ?
C28 C27 H40 118.2 . . ?
C2 C1 C6 119.8(7) . . ?
C2 C1 H1A 120.1 . . ?
C6 C1 H1A 120.1 . . ?
C9 C10 C11 122.7(7) . . ?
C9 C10 H26 118.6 . . ?
C11 C10 H26 118.6 . . ?
C45 C44 C43 120.1(7) . . ?
C45 C44 H44 120 . . ?
C43 C44 H44 120 . . ?
N131 C132 H13A 109.5 . . ?
N131 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
N131 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
N101 C103 O101 119.4(12) . . ?
N101 C103 H103 120.3 . . ?
O101 C103 H103 120.3 . . ?
N101 C101 H10A 109.5 . . ?
N101 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
N101 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N131 C133 O131 137.0(12) . . ?
N131 C133 H133 111.5 . . ?
O131 C133 H133 111.5 . . ?
N101 C102 H10D 109.5 . . ?
N101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N131 C131 H13D 109.5 . . ?
N131 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
N131 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./







# END of CIF
