# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2021

####################################################################### 
# 
# 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_CP1056
_database_code_depnum_ccdc_archive 'CCDC 2080796'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'CDIFX ISCR CNRS Univ Rennes, France'
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 03 septembre 2019                                        #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C84 H54 N16 O6 S3'
_chemical_formula_sum            'C84 H54 N16 O6 S3'
_chemical_formula_weight         1479.61
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
_space_group_IT_number           148
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'


_diffrn_orient_matrix_UB_11      0.0045946
_diffrn_orient_matrix_UB_21      -0.0521135
_diffrn_orient_matrix_UB_31      -0.0167342
_diffrn_orient_matrix_UB_12      0.0428386
_diffrn_orient_matrix_UB_22      -0.0152806
_diffrn_orient_matrix_UB_32      -0.0307948
_diffrn_orient_matrix_UB_13      0.0168771
_diffrn_orient_matrix_UB_23      -0.0071979
_diffrn_orient_matrix_UB_33      0.0270494

_cell_length_a                   21.023(2)
_cell_length_b                   21.023
_cell_length_c                   30.595(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11710(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    150
_cell_measurement_reflns_used    7987
_cell_measurement_theta_min      2.3343
_cell_measurement_theta_max      27.4763
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4596
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_T_max  0.991

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0460
_diffrn_reflns_av_uneti/neti     0.0596
_diffrn_reflns_number            13829
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.034
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             5970
_reflns_number_gt                4152
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            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)+(0.0700P)²+28.0606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5970
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.057

#------------------------------------------------------------------------------#
#               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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
N1 N 0.666667 0.333333 0.53756(11) 0.0237(7) Uani 1 3 d S T P . .
C2 C 0.67307(12) 0.40348(12) 0.53427(8) 0.0225(5) Uani 1 1 d . . . . .
C3 C 0.72751(12) 0.45844(13) 0.50852(8) 0.0261(5) Uani 1 1 d . . . . .
H3 H 0.762464 0.449814 0.494037 0.031 Uiso 1 1 calc R U . . .
C4 C 0.73079(13) 0.52528(13) 0.50400(8) 0.0262(5) Uani 1 1 d . . . . .
H4 H 0.767637 0.562181 0.486047 0.031 Uiso 1 1 calc R U . . .
C5 C 0.68056(12) 0.53926(12) 0.52551(7) 0.0225(5) Uani 1 1 d . . . . .
C6 C 0.62668(12) 0.48440(12) 0.55154(8) 0.0243(5) Uani 1 1 d . . . . .
H6 H 0.591901 0.493121 0.566169 0.029 Uiso 1 1 calc R U . . .
C7 C 0.62334(12) 0.41756(12) 0.55627(8) 0.0243(5) Uani 1 1 d . . . . .
H7 H 0.587002 0.380961 0.574606 0.029 Uiso 1 1 calc R U . . .
C8 C 0.68488(12) 0.61075(12) 0.52035(7) 0.0235(5) Uani 1 1 d . . . . .
C9 C 0.67086(14) 0.64620(13) 0.55230(8) 0.0290(5) Uani 1 1 d . . . . .
C10 C 0.65476(17) 0.62114(14) 0.59695(9) 0.0358(6) Uani 1 1 d . . . . .
N11 N 0.64290(18) 0.60405(15) 0.63270(8) 0.0516(7) Uani 1 1 d . . . . .
C12 C 0.66912(17) 0.71236(15) 0.54331(9) 0.0378(6) Uani 1 1 d . . . . .
N13 N 0.66682(17) 0.76439(14) 0.53578(8) 0.0525(7) Uani 1 1 d . . . . .
C14 C 0.71135(13) 0.64780(13) 0.47670(8) 0.0257(5) Uani 1 1 d . . . . .
C15 C 0.78044(14) 0.70719(13) 0.47567(8) 0.0299(5) Uani 1 1 d . . . . .
C16 C 0.82468(15) 0.72888(15) 0.51447(10) 0.0386(6) Uani 1 1 d . . . . .
N17 N 0.85983(16) 0.74592(16) 0.54543(10) 0.0617(8) Uani 1 1 d . . . . .
C18 C 0.81693(16) 0.75211(15) 0.43812(10) 0.0401(7) Uani 1 1 d . . . . .
N19 N 0.84858(16) 0.78998(16) 0.40979(10) 0.0606(8) Uani 1 1 d . . . . .
N20 N 0.66783(11) 0.61514(12) 0.44062(6) 0.0310(5) Uani 1 1 d . . . . .
C21 C 0.69703(16) 0.61914(18) 0.39564(8) 0.0394(7) Uani 1 1 d . . . . .
H21A H 0.731621 0.671155 0.388265 0.047 Uiso 1 1 calc R U . . .
H21B H 0.655868 0.600272 0.374523 0.047 Uiso 1 1 calc R U . . .
C22 C 0.73591(15) 0.57570(17) 0.39105(8) 0.0371(6) Uani 1 1 d . . . . .
C23 C 0.6998(2) 0.5012(2) 0.39927(10) 0.0534(8) Uani 1 1 d . . . . .
H23 H 0.650356 0.476952 0.409117 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7358(2) 0.4615(2) 0.39317(13) 0.0722(11) Uani 1 1 d . . . . .
H24 H 0.710853 0.410426 0.399405 0.087 Uiso 1 1 calc R U . . .
C25 C 0.8057(3) 0.4946(3) 0.37851(11) 0.0690(11) Uani 1 1 d . . . . .
H25 H 0.829649 0.466989 0.374030 0.083 Uiso 1 1 calc R U . . .
C26 C 0.84135(19) 0.5677(3) 0.37026(11) 0.0655(11) Uani 1 1 d . . . . .
H26 H 0.890754 0.591235 0.360294 0.079 Uiso 1 1 calc R U . . .
C27 C 0.80685(17) 0.6090(2) 0.37614(9) 0.0505(8) Uani 1 1 d . . . . .
H27 H 0.832436 0.660058 0.369825 0.061 Uiso 1 1 calc R U . . .
S1 S 0.57506(3) 0.57814(4) 0.44231(2) 0.03212(18) Uani 1 1 d . . . . .
O29 O 0.55791(10) 0.58729(12) 0.48586(6) 0.0398(5) Uani 1 1 d . . . . .
O28 O 0.54310(11) 0.50695(11) 0.42302(6) 0.0420(5) Uani 1 1 d . . . . .
C30 C 0.56147(15) 0.63569(16) 0.40674(8) 0.0340(6) Uani 1 1 d . . . . .
C31 C 0.51956(16) 0.60656(17) 0.36956(8) 0.0397(7) Uani 1 1 d . . . . .
H31 H 0.499592 0.556019 0.362738 0.048 Uiso 1 1 calc R U . . .
C32 C 0.5069(2) 0.6515(2) 0.34237(9) 0.0536(9) Uani 1 1 d . . . . .
H32 H 0.477625 0.631570 0.316940 0.064 Uiso 1 1 calc R U . . .
C33 C 0.5365(2) 0.7253(2) 0.35181(10) 0.0599(10) Uani 1 1 d . . . . .
C34 C 0.5791(2) 0.7536(2) 0.38937(10) 0.0590(9) Uani 1 1 d . . . . .
H34 H 0.599959 0.804286 0.396018 0.071 Uiso 1 1 calc R U . . .
C35 C 0.59128(18) 0.70901(17) 0.41702(9) 0.0443(7) Uani 1 1 d . . . . .
H35 H 0.619809 0.728518 0.442766 0.053 Uiso 1 1 calc R U . . .
C36 C 0.5214(4) 0.7747(3) 0.32240(13) 0.0988(18) Uani 1 1 d . . . . .
H36A H 0.499081 0.748862 0.295048 0.148 Uiso 1 1 calc R U . . .
H36B H 0.567665 0.819744 0.315983 0.148 Uiso 1 1 calc R U . . .
H36C H 0.487792 0.787156 0.337231 0.148 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
N1 C2 1.416(2) 3_665 ?
N1 C2 1.416(2) 2_655 ?
N1 C2 1.416(2) . ?
C2 C3 1.394(3) . ?
C2 C7 1.394(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 C8 1.468(3) . ?
C6 C7 1.379(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.348(3) . ?
C8 C14 1.505(3) . ?
C9 C12 1.436(3) . ?
C9 C10 1.442(3) . ?
C10 N11 1.139(3) . ?
C12 N13 1.142(3) . ?
C14 C15 1.362(3) . ?
C14 N20 1.378(3) . ?
C15 C16 1.435(4) . ?
C15 C18 1.441(4) . ?
C16 N17 1.143(4) . ?
C18 N19 1.139(4) . ?
N20 C21 1.492(3) . ?
N20 S1 1.701(2) . ?
C21 C22 1.506(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.370(4) . ?
C22 C23 1.380(5) . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.350(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.354(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
S1 O29 1.4183(19) . ?
S1 O28 1.426(2) . ?
S1 C30 1.754(3) . ?
C30 C35 1.379(4) . ?
C30 C31 1.381(4) . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(5) . ?
C33 C36 1.522(5) . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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 N1 C2 119.50(4) 3_665 2_655 ?
C2 N1 C2 119.50(4) 3_665 . ?
C2 N1 C2 119.50(4) 2_655 . ?
C3 C2 C7 119.3(2) . . ?
C3 C2 N1 121.0(2) . . ?
C7 C2 N1 119.7(2) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 C8 121.2(2) . . ?
C4 C5 C8 119.9(2) . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C9 C8 C5 124.7(2) . . ?
C9 C8 C14 118.9(2) . . ?
C5 C8 C14 116.28(19) . . ?
C8 C9 C12 121.0(2) . . ?
C8 C9 C10 124.1(2) . . ?
C12 C9 C10 114.9(2) . . ?
N11 C10 C9 177.3(3) . . ?
N13 C12 C9 179.0(4) . . ?
C15 C14 N20 125.2(2) . . ?
C15 C14 C8 116.3(2) . . ?
N20 C14 C8 118.1(2) . . ?
C14 C15 C16 119.8(2) . . ?
C14 C15 C18 126.4(2) . . ?
C16 C15 C18 113.8(2) . . ?
N17 C16 C15 179.8(3) . . ?
N19 C18 C15 176.5(4) . . ?
C14 N20 C21 124.0(2) . . ?
C14 N20 S1 121.81(16) . . ?
C21 N20 S1 113.52(17) . . ?
N20 C21 C22 112.6(2) . . ?
N20 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N20 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C27 C22 C23 118.7(3) . . ?
C27 C22 C21 120.2(3) . . ?
C23 C22 C21 121.0(3) . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C26 119.9(4) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
O29 S1 O28 120.85(13) . . ?
O29 S1 N20 106.12(11) . . ?
O28 S1 N20 107.34(11) . . ?
O29 S1 C30 110.43(12) . . ?
O28 S1 C30 108.27(13) . . ?
N20 S1 C30 102.16(12) . . ?
C35 C30 C31 121.1(3) . . ?
C35 C30 S1 119.3(2) . . ?
C31 C30 S1 119.5(2) . . ?
C30 C31 C32 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 118.9(3) . . ?
C32 C33 C36 120.7(3) . . ?
C34 C33 C36 120.4(3) . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C30 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C30 C35 H35 120.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C2 C3 31.2(4) 3_665 . . . ?
C2 N1 C2 C3 -134.8(2) 2_655 . . . ?
C2 N1 C2 C7 -150.3(2) 3_665 . . . ?
C2 N1 C2 C7 43.8(4) 2_655 . . . ?
C7 C2 C3 C4 -1.7(3) . . . . ?
N1 C2 C3 C4 176.9(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C3 C4 C5 C8 180.0(2) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C8 C5 C6 C7 -179.8(2) . . . . ?
C5 C6 C7 C2 -1.3(3) . . . . ?
C3 C2 C7 C6 1.9(3) . . . . ?
N1 C2 C7 C6 -176.7(2) . . . . ?
C6 C5 C8 C9 36.8(4) . . . . ?
C4 C5 C8 C9 -143.5(2) . . . . ?
C6 C5 C8 C14 -147.0(2) . . . . ?
C4 C5 C8 C14 32.7(3) . . . . ?
C5 C8 C9 C12 -173.6(2) . . . . ?
C14 C8 C9 C12 10.3(4) . . . . ?
C5 C8 C9 C10 4.7(4) . . . . ?
C14 C8 C9 C10 -171.4(2) . . . . ?
C9 C8 C14 C15 69.3(3) . . . . ?
C5 C8 C14 C15 -107.1(2) . . . . ?
C9 C8 C14 N20 -117.3(3) . . . . ?
C5 C8 C14 N20 66.3(3) . . . . ?
N20 C14 C15 C16 -169.9(2) . . . . ?
C8 C14 C15 C16 2.9(3) . . . . ?
N20 C14 C15 C18 8.4(4) . . . . ?
C8 C14 C15 C18 -178.8(2) . . . . ?
C15 C14 N20 C21 24.8(4) . . . . ?
C8 C14 N20 C21 -147.9(2) . . . . ?
C15 C14 N20 S1 -145.0(2) . . . . ?
C8 C14 N20 S1 42.3(3) . . . . ?
C14 N20 C21 C22 69.8(3) . . . . ?
S1 N20 C21 C22 -119.6(2) . . . . ?
N20 C21 C22 C27 -124.7(3) . . . . ?
N20 C21 C22 C23 59.0(4) . . . . ?
C27 C22 C23 C24 1.1(5) . . . . ?
C21 C22 C23 C24 177.4(3) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C24 C25 C26 C27 -0.8(6) . . . . ?
C23 C22 C27 C26 -1.0(4) . . . . ?
C21 C22 C27 C26 -177.3(3) . . . . ?
C25 C26 C27 C22 0.8(5) . . . . ?
C14 N20 S1 O29 -1.6(2) . . . . ?
C21 N20 S1 O29 -172.50(19) . . . . ?
C14 N20 S1 O28 -132.1(2) . . . . ?
C21 N20 S1 O28 57.0(2) . . . . ?
C14 N20 S1 C30 114.1(2) . . . . ?
C21 N20 S1 C30 -56.8(2) . . . . ?
O29 S1 C30 C35 49.3(3) . . . . ?
O28 S1 C30 C35 -176.3(2) . . . . ?
N20 S1 C30 C35 -63.2(2) . . . . ?
O29 S1 C30 C31 -129.0(2) . . . . ?
O28 S1 C30 C31 5.4(3) . . . . ?
N20 S1 C30 C31 118.5(2) . . . . ?
C35 C30 C31 C32 -0.4(4) . . . . ?
S1 C30 C31 C32 177.9(2) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C31 C32 C33 C36 -178.8(4) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C36 C33 C34 C35 178.0(4) . . . . ?
C33 C34 C35 C30 0.8(5) . . . . ?
C31 C30 C35 C34 -0.4(5) . . . . ?
S1 C30 C35 C34 -178.7(3) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 1 (CP1056)                                    #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################


####################################################################### 
# 
# 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_job
_database_code_depnum_ccdc_archive 'CCDC 992932'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'CDIFX ISCR CNRS Univ Rennes, France'
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H15 N9'
_chemical_formula_sum            'C34 H15 N9'
_chemical_formula_weight         549.55
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 2/a 1'
_space_group_name_Hall           '-P 2ya'
_space_group_IT_number           13
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'-x, -y, -z'
'x-1/2, -y, z'

_cell_length_a                   10.7358(5)
_cell_length_b                   9.7979(4)
_cell_length_c                   13.1395(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.928(3)
_cell_angle_gamma                90
_cell_volume                     1378.87(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    6252
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.5
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.016
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none

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

#..............................................................................#

_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'rotation images'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.0545
_diffrn_reflns_av_r_equivalents  0.0450
_diffrn_reflns_number            11230
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.154
_diffrn_reflns_theta_max         29.756
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.911
_reflns_number_total             3589
_reflns_number_gt                2500
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0440P)²+0.2314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3589
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.046

#------------------------------------------------------------------------------#
#               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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
N1 N 0.750000 0.37371(16) 0.500000 0.0234(4) Uani 1 2 d S T P . .
C2 C 0.750000 0.22922(19) 0.500000 0.0211(4) Uani 1 2 d S T P . .
C3 C 0.90033(13) 0.60952(14) 0.74567(10) 0.0200(3) Uani 1 1 d . . . . .
C4 C 0.75705(16) 0.86467(15) 0.77712(11) 0.0280(3) Uani 1 1 d . . . . .
C5 C 0.93063(14) 0.70714(14) 0.82925(10) 0.0234(3) Uani 1 1 d . . . . .
C6 C 0.87266(13) 0.56719(13) 0.56472(10) 0.0205(3) Uani 1 1 d . . . . .
H6 H 0.887096 0.592504 0.496732 0.025 Uiso 1 1 calc R U . . .
C7 C 0.79797(13) 0.40424(14) 0.68340(10) 0.0217(3) Uani 1 1 d . . . . .
H7 H 0.758162 0.320117 0.696654 0.026 Uiso 1 1 calc R U . . .
C8 C 0.86830(15) 0.83912(15) 0.82646(11) 0.0283(3) Uani 1 1 d . . . . .
H8 H 0.909286 0.912530 0.862131 0.034 Uiso 1 1 calc R U . . .
C9 C 0.67756(15) 0.76679(15) 0.72290(11) 0.0269(3) Uani 1 1 d . . . . .
N10 N 0.60648(13) 0.69732(14) 0.67938(10) 0.0341(3) Uani 1 1 d . . . . .
C11 C 0.750000 -0.0551(2) 0.500000 0.0283(5) Uani 1 2 d S T P . .
H11 H 0.749999 -0.152081 0.500000 0.034 Uiso 1 2 calc R U P . .
C12 C 0.91621(13) 0.64874(14) 0.64495(10) 0.0206(3) Uani 1 1 d . . . . .
H12 H 0.957275 0.732143 0.631786 0.025 Uiso 1 1 calc R U . . .
C13 C 0.80736(13) 0.44742(13) 0.58320(10) 0.0205(3) Uani 1 1 d . . . . .
C14 C 0.64722(14) 0.15769(14) 0.45793(11) 0.0250(3) Uani 1 1 d . . . . .
H14 H 0.576083 0.205683 0.429779 0.030 Uiso 1 1 calc R U . . .
C15 C 0.84645(13) 0.48353(14) 0.76349(11) 0.0219(3) Uani 1 1 d . . . . .
H15 H 0.842944 0.451616 0.831502 0.026 Uiso 1 1 calc R U . . .
N16 N 1.13386(13) 0.45007(16) 0.91992(10) 0.0382(4) Uani 1 1 d . . . . .
N17 N 0.65612(18) 1.10433(15) 0.77213(15) 0.0590(5) Uani 1 1 d . . . . .
C18 C 1.01404(15) 0.67819(16) 0.90848(11) 0.0278(3) Uani 1 1 d . . . . .
C19 C 0.64861(15) 0.01652(14) 0.45709(12) 0.0276(3) Uani 1 1 d . . . . .
H19 H 0.578979 -0.031834 0.426631 0.033 Uiso 1 1 calc R U . . .
C20 C 0.70254(18) 0.99980(17) 0.77650(14) 0.0387(4) Uani 1 1 d . . . . .
C21 C 1.04101(19) 0.77245(18) 0.99119(13) 0.0425(5) Uani 1 1 d . . . . .
C22 C 1.08064(15) 0.55155(17) 0.91411(11) 0.0295(4) Uani 1 1 d . . . . .
N23 N 1.0624(2) 0.84854(17) 1.05581(13) 0.0694(6) Uani 1 1 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
N1 C13 1.4155(15) . ?
N1 C13 1.4155(15) 2_656 ?
N1 C2 1.416(2) . ?
C2 C14 1.3894(17) 2_656 ?
C2 C14 1.3894(17) . ?
C3 C15 1.3898(19) . ?
C3 C12 1.3996(18) . ?
C3 C5 1.4758(19) . ?
C4 C8 1.343(2) . ?
C4 C9 1.439(2) . ?
C4 C20 1.447(2) . ?
C5 C18 1.356(2) . ?
C5 C8 1.455(2) . ?
C6 C12 1.3788(19) . ?
C6 C13 1.3967(19) . ?
C6 H6 0.9500 . ?
C7 C15 1.3808(19) . ?
C7 C13 1.3932(18) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 N10 1.146(2) . ?
C11 C19 1.3825(18) . ?
C11 C19 1.3825(18) 2_656 ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C19 1.3833(19) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N16 C22 1.147(2) . ?
N17 C20 1.139(2) . ?
C18 C22 1.431(2) . ?
C18 C21 1.440(2) . ?
C19 H19 0.9500 . ?
C21 N23 1.142(2) . ?

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 N1 C13 118.64(15) . 2_656 ?
C13 N1 C2 120.68(7) . . ?
C13 N1 C2 120.68(7) 2_656 . ?
C14 C2 C14 119.42(17) 2_656 . ?
C14 C2 N1 120.29(9) 2_656 . ?
C14 C2 N1 120.29(9) . . ?
C15 C3 C12 118.83(12) . . ?
C15 C3 C5 121.56(12) . . ?
C12 C3 C5 119.39(12) . . ?
C8 C4 C9 126.31(14) . . ?
C8 C4 C20 121.27(15) . . ?
C9 C4 C20 112.39(15) . . ?
C18 C5 C8 118.92(13) . . ?
C18 C5 C3 122.42(13) . . ?
C8 C5 C3 118.66(13) . . ?
C12 C6 C13 120.13(12) . . ?
C12 C6 H6 119.9 . . ?
C13 C6 H6 119.9 . . ?
C15 C7 C13 120.09(13) . . ?
C15 C7 H7 120.0 . . ?
C13 C7 H7 120.0 . . ?
C4 C8 C5 124.75(14) . . ?
C4 C8 H8 117.6 . . ?
C5 C8 H8 117.6 . . ?
N10 C9 C4 174.11(16) . . ?
C19 C11 C19 118.97(18) . 2_656 ?
C19 C11 H11 120.5 . . ?
C19 C11 H11 120.5 2_656 . ?
C6 C12 C3 120.46(12) . . ?
C6 C12 H12 119.8 . . ?
C3 C12 H12 119.8 . . ?
C7 C13 C6 119.28(12) . . ?
C7 C13 N1 121.27(12) . . ?
C6 C13 N1 119.43(12) . . ?
C19 C14 C2 119.92(14) . . ?
C19 C14 H14 120.0 . . ?
C2 C14 H14 120.0 . . ?
C7 C15 C3 120.72(13) . . ?
C7 C15 H15 119.6 . . ?
C3 C15 H15 119.6 . . ?
C5 C18 C22 121.49(13) . . ?
C5 C18 C21 122.22(15) . . ?
C22 C18 C21 116.29(14) . . ?
C14 C19 C11 120.87(15) . . ?
C14 C19 H19 119.6 . . ?
C11 C19 H19 119.6 . . ?
N17 C20 C4 176.8(2) . . ?
N23 C21 C18 179.08(19) . . ?
N16 C22 C18 179.14(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 N1 C2 C14 -36.26(9) . . . 2_656 ?
C13 N1 C2 C14 143.74(9) 2_656 . . 2_656 ?
C13 N1 C2 C14 143.75(9) . . . . ?
C13 N1 C2 C14 -36.25(9) 2_656 . . . ?
C15 C3 C5 C18 62.2(2) . . . . ?
C12 C3 C5 C18 -123.27(16) . . . . ?
C15 C3 C5 C8 -117.61(15) . . . . ?
C12 C3 C5 C8 56.89(19) . . . . ?
C9 C4 C8 C5 3.1(2) . . . . ?
C20 C4 C8 C5 -178.78(14) . . . . ?
C18 C5 C8 C4 -155.19(15) . . . . ?
C3 C5 C8 C4 24.7(2) . . . . ?
C13 C6 C12 C3 2.8(2) . . . . ?
C15 C3 C12 C6 3.7(2) . . . . ?
C5 C3 C12 C6 -170.99(13) . . . . ?
C15 C7 C13 C6 3.8(2) . . . . ?
C15 C7 C13 N1 -174.96(12) . . . . ?
C12 C6 C13 C7 -6.6(2) . . . . ?
C12 C6 C13 N1 172.23(12) . . . . ?
C13 N1 C13 C7 140.66(15) 2_656 . . . ?
C2 N1 C13 C7 -39.34(15) . . . . ?
C13 N1 C13 C6 -38.10(10) 2_656 . . . ?
C2 N1 C13 C6 141.90(10) . . . . ?
C14 C2 C14 C19 -0.81(10) 2_656 . . . ?
N1 C2 C14 C19 179.19(10) . . . . ?
C13 C7 C15 C3 2.7(2) . . . . ?
C12 C3 C15 C7 -6.4(2) . . . . ?
C5 C3 C15 C7 168.09(13) . . . . ?
C8 C5 C18 C22 -178.38(14) . . . . ?
C3 C5 C18 C22 1.8(2) . . . . ?
C8 C5 C18 C21 1.4(2) . . . . ?
C3 C5 C18 C21 -178.42(15) . . . . ?
C2 C14 C19 C11 1.6(2) . . . . ?
C19 C11 C19 C14 -0.83(10) 2_656 . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 1 (job)                                       #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################


####################################################################### 
# 
# 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_CP1x25
_database_code_depnum_ccdc_archive 'CCDC 2081542'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2021-05-03 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 05 decembre 2019                                         #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C77 H76 N10 O4 S2'
_chemical_formula_sum            'C77 H76 N10 O4 S2'
_chemical_formula_weight         1269.59
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   12.2334(10)
_cell_length_b                   16.0882(15)
_cell_length_c                   18.7919(16)
_cell_angle_alpha                107.984(3)
_cell_angle_beta                 97.849(3)
_cell_angle_gamma                90.566(3)
_cell_volume                     3479.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9733
_cell_measurement_theta_min      2.2040
_cell_measurement_theta_max      27.5014
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0654858
_diffrn_orient_matrix_UB_21      -0.0131181
_diffrn_orient_matrix_UB_31      0.0486756
_diffrn_orient_matrix_UB_12      -0.0382042
_diffrn_orient_matrix_UB_22      0.0405686
_diffrn_orient_matrix_UB_32      -0.0343271
_diffrn_orient_matrix_UB_13      -0.0309402
_diffrn_orient_matrix_UB_23      -0.0309156
_diffrn_orient_matrix_UB_33      -0.0358612


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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1344
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.980

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0593
_diffrn_reflns_av_uneti/neti     0.0416
_diffrn_reflns_number            80195
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.928
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             15904
_reflns_number_gt                11894
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0588P)²+3.6189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15904
_refine_ls_number_parameters     846
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1450
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.062

#------------------------------------------------------------------------------#
#               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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
S1 S 0.12337(4) 0.24073(3) 0.41863(3) 0.02113(11) Uani 1 1 d . . . . .
O1 O 0.20626(12) 0.27037(10) 0.48373(8) 0.0271(3) Uani 1 1 d . . . . .
O2 O 0.09165(13) 0.29639(10) 0.37437(9) 0.0313(3) Uani 1 1 d . . . . .
N2 N 0.11821(18) 0.52784(12) 0.67408(11) 0.0368(5) Uani 1 1 d . . . . .
N3 N -0.11250(16) 0.40112(12) 0.47414(10) 0.0311(4) Uani 1 1 d . . . . .
N4 N -0.08548(16) 0.19945(14) 0.68578(11) 0.0343(4) Uani 1 1 d . . . . .
N5 N -0.13382(18) 0.01252(13) 0.45971(13) 0.0409(5) Uani 1 1 d . . . . .
N6 N 0.00958(13) 0.21362(11) 0.44994(9) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.36034(17) 0.34374(13) 0.88364(11) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.4276(2) 0.36529(15) 0.95368(12) 0.0314(5) Uani 1 1 d . . . . .
H2 H 0.416300 0.416390 0.993348 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5113(2) 0.31080(16) 0.96445(13) 0.0368(5) Uani 1 1 d . . . . .
H3 H 0.557871 0.325130 1.011827 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5279(2) 0.23570(16) 0.90695(13) 0.0359(5) Uani 1 1 d . . . . .
H4 H 0.585105 0.198994 0.915735 0.043 Uiso 1 1 calc R U . . .
C5 C 0.46214(18) 0.21347(14) 0.83683(12) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.473870 0.162338 0.797336 0.033 Uiso 1 1 calc R U . . .
C6 C 0.37831(16) 0.26838(13) 0.82600(11) 0.0208(4) Uani 1 1 d . . . . .
C7 C 0.29879(15) 0.26227(12) 0.75859(10) 0.0182(4) Uani 1 1 d . . . . .
C8 C 0.28304(15) 0.20035(12) 0.68696(10) 0.0187(4) Uani 1 1 d . . . . .
H8 H 0.325816 0.150197 0.676014 0.022 Uiso 1 1 calc R U . . .
C9 C 0.20362(15) 0.21348(12) 0.63198(10) 0.0179(4) Uani 1 1 d . . . . .
H9 H 0.191702 0.171436 0.583013 0.021 Uiso 1 1 calc R U . . .
C10 C 0.14028(15) 0.28780(12) 0.64719(10) 0.0176(4) Uani 1 1 d . . . . .
C11 C 0.15370(16) 0.34760(12) 0.72101(11) 0.0197(4) Uani 1 1 d . . . . .
H11 H 0.108199 0.396033 0.733090 0.024 Uiso 1 1 calc R U . . .
C12 C 0.23332(16) 0.33511(12) 0.77535(10) 0.0195(4) Uani 1 1 d . . . . .
C13 C 0.26745(17) 0.39409(13) 0.85651(11) 0.0219(4) Uani 1 1 d . . . . .
C14 C 0.17129(19) 0.40542(15) 0.90345(12) 0.0302(5) Uani 1 1 d . . . . .
H14A H 0.199900 0.439223 0.956565 0.036 Uiso 1 1 calc R U . . .
H14B H 0.115347 0.440311 0.884171 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1146(2) 0.31981(17) 0.90221(15) 0.0407(6) Uani 1 1 d . . . . .
H15A H 0.171507 0.283114 0.917987 0.049 Uiso 1 1 calc R U . . .
H15B H 0.081437 0.287960 0.849537 0.049 Uiso 1 1 calc R U . . .
C16 C 0.0245(2) 0.3307(2) 0.95299(18) 0.0530(7) Uani 1 1 d . . . . .
H16A H 0.002113 0.272439 0.955400 0.064 Uiso 1 1 calc R U . . .
H16B H 0.055776 0.367151 1.004825 0.064 Uiso 1 1 calc R U . . .
C17 C -0.0755(3) 0.3717(3) 0.9268(2) 0.0799(12) Uani 1 1 d . . . . .
H17A H -0.055257 0.431292 0.928259 0.120 Uiso 1 1 calc R U . . .
H17B H -0.131147 0.373575 0.960129 0.120 Uiso 1 1 calc R U . . .
H17C H -0.105830 0.337002 0.874962 0.120 Uiso 1 1 calc R U . . .
C18 C 0.31222(19) 0.48488(13) 0.85748(12) 0.0275(4) Uani 1 1 d . . . . .
H18A H 0.249755 0.516453 0.840850 0.033 Uiso 1 1 calc R U . . .
H18B H 0.342601 0.518967 0.910191 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4015(2) 0.48179(15) 0.80760(15) 0.0365(5) Uani 1 1 d . . . . .
H19A H 0.460782 0.445574 0.821164 0.044 Uiso 1 1 calc R U . . .
H19B H 0.369030 0.452244 0.754316 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4523(2) 0.56901(15) 0.81315(15) 0.0428(6) Uani 1 1 d . . . . .
H20A H 0.392231 0.607514 0.805470 0.051 Uiso 1 1 calc R U . . .
H20B H 0.492174 0.595561 0.865050 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5305(3) 0.56723(18) 0.75844(17) 0.0537(8) Uani 1 1 d . . . . .
H21A H 0.589489 0.528091 0.764397 0.081 Uiso 1 1 calc R U . . .
H21B H 0.562702 0.626407 0.768210 0.081 Uiso 1 1 calc R U . . .
H21C H 0.490646 0.546010 0.706741 0.081 Uiso 1 1 calc R U . . .
C22 C 0.06289(15) 0.30104(12) 0.58528(10) 0.0175(4) Uani 1 1 d . . . . .
C23 C 0.03425(15) 0.38086(12) 0.57956(11) 0.0192(4) Uani 1 1 d . . . . .
C24 C 0.08216(17) 0.46199(13) 0.63220(11) 0.0237(4) Uani 1 1 d . . . . .
C25 C -0.04699(16) 0.39073(13) 0.51998(11) 0.0219(4) Uani 1 1 d . . . . .
C26 C 0.00845(14) 0.22131(12) 0.52528(10) 0.0173(4) Uani 1 1 d . . . . .
C27 C -0.05039(15) 0.16332(13) 0.54732(11) 0.0203(4) Uani 1 1 d . . . . .
C28 C -0.06821(16) 0.18339(14) 0.62450(12) 0.0243(4) Uani 1 1 d . . . . .
C29 C -0.09810(17) 0.08058(14) 0.49745(13) 0.0263(4) Uani 1 1 d . . . . .
C30 C -0.08683(17) 0.17753(15) 0.39092(11) 0.0270(4) Uani 1 1 d . . . . .
H30A H -0.078831 0.115084 0.366293 0.041 Uiso 1 1 calc R U . . .
H30B H -0.090927 0.208454 0.353220 0.041 Uiso 1 1 calc R U . . .
H30C H -0.154565 0.185169 0.414171 0.041 Uiso 1 1 calc R U . . .
C31 C 0.15889(16) 0.14002(13) 0.35931(11) 0.0225(4) Uani 1 1 d . . . . .
C32 C 0.1683(2) 0.13175(16) 0.28477(12) 0.0344(5) Uani 1 1 d . . . . .
H32 H 0.149262 0.177685 0.264315 0.041 Uiso 1 1 calc R U . . .
C33 C 0.2063(2) 0.05438(17) 0.24090(13) 0.0414(6) Uani 1 1 d . . . . .
H33 H 0.214499 0.048142 0.189994 0.050 Uiso 1 1 calc R U . . .
C34 C 0.23250(19) -0.01383(15) 0.26922(14) 0.0341(5) Uani 1 1 d . . . . .
C35 C 0.22277(18) -0.00344(14) 0.34395(13) 0.0303(5) Uani 1 1 d . . . . .
H35 H 0.241500 -0.049477 0.364341 0.036 Uiso 1 1 calc R U . . .
C36 C 0.18615(17) 0.07308(14) 0.38924(12) 0.0252(4) Uani 1 1 d . . . . .
H36 H 0.179734 0.079714 0.440495 0.030 Uiso 1 1 calc R U . . .
C37 C 0.2702(3) -0.09883(18) 0.22018(17) 0.0519(7) Uani 1 1 d . . . . .
H37A H 0.206686 -0.141058 0.199284 0.078 Uiso 1 1 calc R U . . .
H37B H 0.325386 -0.122290 0.250690 0.078 Uiso 1 1 calc R U . . .
H37C H 0.302872 -0.088286 0.178744 0.078 Uiso 1 1 calc R U . . .
S2 S 0.65855(4) 0.26055(3) 0.58687(3) 0.02195(11) Uani 1 1 d . . . . .
O3 O 0.64569(13) 0.20766(10) 0.63373(9) 0.0330(4) Uani 1 1 d . . . . .
O4 O 0.71276(11) 0.22875(10) 0.52165(8) 0.0270(3) Uani 1 1 d . . . . .
N8 N 0.39249(16) 0.09725(13) 0.52801(11) 0.0326(4) Uani 1 1 d . . . . .
N9 N 0.53759(19) -0.02828(12) 0.32880(11) 0.0377(5) Uani 1 1 d . . . . .
N10 N 0.38723(19) 0.48657(13) 0.54387(13) 0.0436(5) Uani 1 1 d . . . . .
N11 N 0.33788(16) 0.30133(14) 0.31939(11) 0.0346(4) Uani 1 1 d . . . . .
N12 N 0.53125(13) 0.28498(11) 0.55477(9) 0.0200(3) Uani 1 1 d . . . . .
C38 C 0.68093(16) 0.15974(13) 0.11675(11) 0.0221(4) Uani 1 1 d . . . . .
C39 C 0.70631(19) 0.14229(14) 0.04404(11) 0.0284(5) Uani 1 1 d . . . . .
H39 H 0.674556 0.091733 0.004730 0.034 Uiso 1 1 calc R U . . .
C40 C 0.7790(2) 0.20000(16) 0.02968(12) 0.0335(5) Uani 1 1 d . . . . .
H40 H 0.795734 0.189241 -0.020164 0.040 Uiso 1 1 calc R U . . .
C41 C 0.8276(2) 0.27336(16) 0.08718(13) 0.0330(5) Uani 1 1 d . . . . .
H41 H 0.877936 0.311496 0.076301 0.040 Uiso 1 1 calc R U . . .
C42 C 0.80314(18) 0.29138(14) 0.16035(12) 0.0265(4) Uani 1 1 d . . . . .
H42 H 0.836385 0.341254 0.199790 0.032 Uiso 1 1 calc R U . . .
C43 C 0.72890(16) 0.23454(13) 0.17419(11) 0.0208(4) Uani 1 1 d . . . . .
C44 C 0.68486(15) 0.23813(12) 0.24372(10) 0.0184(4) Uani 1 1 d . . . . .
C45 C 0.70442(15) 0.29927(12) 0.31589(10) 0.0190(4) Uani 1 1 d . . . . .
H45 H 0.753582 0.349057 0.326432 0.023 Uiso 1 1 calc R U . . .
C46 C 0.65029(15) 0.28552(12) 0.37186(10) 0.0180(4) Uani 1 1 d . . . . .
H46 H 0.662513 0.326818 0.421167 0.022 Uiso 1 1 calc R U . . .
C47 C 0.57792(15) 0.21208(12) 0.35739(10) 0.0171(4) Uani 1 1 d . . . . .
C48 C 0.55610(16) 0.15270(12) 0.28349(11) 0.0199(4) Uani 1 1 d . . . . .
H48 H 0.504228 0.104409 0.272071 0.024 Uiso 1 1 calc R U . . .
C49 C 0.61055(16) 0.16542(12) 0.22830(10) 0.0189(4) Uani 1 1 d . . . . .
C50 C 0.60351(17) 0.10771(13) 0.14640(11) 0.0216(4) Uani 1 1 d . . . . .
C51 C 0.48485(18) 0.09713(14) 0.10383(12) 0.0284(5) Uani 1 1 d . . . . .
H51A H 0.485758 0.062284 0.050340 0.034 Uiso 1 1 calc R U . . .
H51B H 0.438424 0.063532 0.125769 0.034 Uiso 1 1 calc R U . . .
C52 C 0.4315(2) 0.18269(16) 0.10607(14) 0.0360(5) Uani 1 1 d . . . . .
H52A H 0.434542 0.219048 0.159558 0.043 Uiso 1 1 calc R U . . .
H52B H 0.475442 0.214708 0.081362 0.043 Uiso 1 1 calc R U . . .
C53 C 0.3140(2) 0.1721(2) 0.06840(19) 0.0604(9) Uani 1 1 d . . . . .
H53A H 0.311538 0.137459 0.014517 0.072 Uiso 1 1 calc R U . . .
H53B H 0.270853 0.138073 0.091864 0.072 Uiso 1 1 calc R U . . .
C54 C 0.2595(3) 0.2546(3) 0.0723(2) 0.0714(10) Uani 1 1 d . . . . .
H54A H 0.262175 0.290137 0.125350 0.107 Uiso 1 1 calc R U . . .
H54B H 0.182268 0.241344 0.048390 0.107 Uiso 1 1 calc R U . . .
H54C H 0.297812 0.287015 0.045771 0.107 Uiso 1 1 calc R U . . .
C55 C 0.64757(18) 0.01652(13) 0.14265(12) 0.0262(4) Uani 1 1 d . . . . .
H55A H 0.592106 -0.016872 0.158285 0.031 Uiso 1 1 calc R U . . .
H55B H 0.654774 -0.015504 0.089436 0.031 Uiso 1 1 calc R U . . .
C56 C 0.75830(19) 0.01853(14) 0.19153(13) 0.0312(5) Uani 1 1 d . . . . .
H56A H 0.811980 0.057355 0.180144 0.037 Uiso 1 1 calc R U . . .
H56B H 0.749183 0.044009 0.245383 0.037 Uiso 1 1 calc R U . . .
C57 C 0.8052(2) -0.07081(15) 0.17989(14) 0.0382(6) Uani 1 1 d . . . . .
H57A H 0.748604 -0.111473 0.185983 0.046 Uiso 1 1 calc R U . . .
H57B H 0.822122 -0.093619 0.127513 0.046 Uiso 1 1 calc R U . . .
C58 C 0.9090(2) -0.06922(18) 0.23449(17) 0.0500(7) Uani 1 1 d . . . . .
H58A H 0.963272 -0.025416 0.231902 0.075 Uiso 1 1 calc R U . . .
H58B H 0.940005 -0.127010 0.220884 0.075 Uiso 1 1 calc R U . . .
H58C H 0.890894 -0.054187 0.286021 0.075 Uiso 1 1 calc R U . . .
C59 C 0.52646(15) 0.19853(12) 0.41945(10) 0.0176(4) Uani 1 1 d . . . . .
C60 C 0.49773(15) 0.11847(12) 0.42421(10) 0.0190(4) Uani 1 1 d . . . . .
C61 C 0.44032(17) 0.10802(13) 0.48310(11) 0.0225(4) Uani 1 1 d . . . . .
C62 C 0.52154(18) 0.03743(13) 0.37116(11) 0.0247(4) Uani 1 1 d . . . . .
C63 C 0.49908(15) 0.27816(12) 0.47950(10) 0.0174(4) Uani 1 1 d . . . . .
C64 C 0.43290(15) 0.33627(12) 0.45743(11) 0.0204(4) Uani 1 1 d . . . . .
C65 C 0.40710(17) 0.41896(14) 0.50719(13) 0.0274(4) Uani 1 1 d . . . . .
C66 C 0.38191(16) 0.31666(13) 0.38012(12) 0.0243(4) Uani 1 1 d . . . . .
C67 C 0.46018(17) 0.32122(15) 0.61327(12) 0.0280(5) Uani 1 1 d . . . . .
H67A H 0.480187 0.383662 0.637868 0.042 Uiso 1 1 calc R U . . .
H67B H 0.470538 0.290394 0.651058 0.042 Uiso 1 1 calc R U . . .
H67C H 0.382639 0.313643 0.589705 0.042 Uiso 1 1 calc R U . . .
C68 C 0.72003(16) 0.36309(13) 0.64318(11) 0.0236(4) Uani 1 1 d . . . . .
C69 C 0.7594(2) 0.37645(17) 0.71879(13) 0.0389(6) Uani 1 1 d . . . . .
H69 H 0.748144 0.332646 0.741695 0.047 Uiso 1 1 calc R U . . .
C70 C 0.8159(2) 0.45574(18) 0.76022(14) 0.0468(7) Uani 1 1 d . . . . .
H70 H 0.843117 0.465812 0.812174 0.056 Uiso 1 1 calc R U . . .
C71 C 0.83376(19) 0.52039(16) 0.72810(14) 0.0363(5) Uani 1 1 d . . . . .
C72 C 0.79281(18) 0.50546(15) 0.65246(13) 0.0316(5) Uani 1 1 d . . . . .
H72 H 0.803865 0.549427 0.629684 0.038 Uiso 1 1 calc R U . . .
C73 C 0.73598(17) 0.42726(14) 0.60967(12) 0.0265(4) Uani 1 1 d . . . . .
H73 H 0.708153 0.417565 0.557868 0.032 Uiso 1 1 calc R U . . .
C74 C 0.8956(2) 0.60670(19) 0.77315(18) 0.0546(8) Uani 1 1 d . . . . .
H74A H 0.925484 0.604856 0.823726 0.082 Uiso 1 1 calc R U . . .
H74B H 0.844984 0.654282 0.777609 0.082 Uiso 1 1 calc R U . . .
H74C H 0.956354 0.616798 0.747269 0.082 Uiso 1 1 calc R U . . .
C75 C 0.0149(4) 0.0659(3) 0.0687(2) 0.1012(15) Uani 1 1 d D U . A 1
H75A H -0.059139 0.079212 0.083587 0.121 Uiso 1 1 calc R U . A 1
H75B H 0.070294 0.105186 0.108632 0.121 Uiso 1 1 calc R U . A 1
C76 C 0.0205(4) 0.0833(3) -0.0060(3) 0.1020(14) Uani 1 1 d D U . A 1
H76A H -0.004528 0.142756 -0.001779 0.122 Uiso 1 1 calc R U . A 1
H76B H 0.098569 0.082474 -0.014756 0.122 Uiso 1 1 calc R U . A 1
C77 C 0.0369(4) -0.0291(3) 0.0627(2) 0.0801(11) Uani 1 1 d D U . A 1
H77A H 0.116136 -0.038318 0.059393 0.096 Uiso 1 1 calc R U . A 1
H77B H 0.020702 -0.040271 0.109274 0.096 Uiso 1 1 calc R U . 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
S1 O2 1.4224(16) . ?
S1 O1 1.4296(15) . ?
S1 N6 1.6865(16) . ?
S1 C31 1.757(2) . ?
N2 C24 1.148(3) . ?
N3 C25 1.147(3) . ?
N4 C28 1.149(3) . ?
N5 C29 1.148(3) . ?
N6 C26 1.385(2) . ?
N6 C30 1.480(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.397(3) . ?
C1 C13 1.524(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.465(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.405(3) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.410(3) . ?
C10 C22 1.467(3) . ?
C11 C12 1.375(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.525(3) . ?
C13 C14 1.544(3) . ?
C13 C18 1.549(3) . ?
C14 C15 1.528(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.492(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.525(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.497(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.491(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.366(3) . ?
C22 C26 1.498(3) . ?
C23 C24 1.433(3) . ?
C23 C25 1.441(3) . ?
C26 C27 1.366(3) . ?
C27 C28 1.433(3) . ?
C27 C29 1.434(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.385(3) . ?
C31 C32 1.386(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 C37 1.511(3) . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
S2 O3 1.4220(16) . ?
S2 O4 1.4302(15) . ?
S2 N12 1.6868(17) . ?
S2 C68 1.757(2) . ?
N8 C61 1.144(3) . ?
N9 C62 1.148(3) . ?
N10 C65 1.143(3) . ?
N11 C66 1.144(3) . ?
N12 C63 1.385(2) . ?
N12 C67 1.476(2) . ?
C38 C39 1.387(3) . ?
C38 C43 1.403(3) . ?
C38 C50 1.525(3) . ?
C39 C40 1.389(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.465(3) . ?
C44 C45 1.395(3) . ?
C44 C49 1.406(3) . ?
C45 C46 1.387(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.403(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.410(3) . ?
C47 C59 1.469(3) . ?
C48 C49 1.371(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.522(3) . ?
C50 C51 1.539(3) . ?
C50 C55 1.552(3) . ?
C51 C52 1.520(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.497(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.476(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.523(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.517(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.514(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.364(3) . ?
C59 C63 1.499(3) . ?
C60 C62 1.436(3) . ?
C60 C61 1.439(3) . ?
C63 C64 1.365(3) . ?
C64 C65 1.437(3) . ?
C64 C66 1.437(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.385(3) . ?
C68 C73 1.390(3) . ?
C69 C70 1.391(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.383(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(3) . ?
C71 C74 1.515(3) . ?
C72 C73 1.385(3) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.525(3) . ?
C75 C77 1.527(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.265(6) 2 ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 120.33(10) . . ?
O2 S1 N6 107.74(9) . . ?
O1 S1 N6 105.87(8) . . ?
O2 S1 C31 109.16(10) . . ?
O1 S1 C31 109.14(9) . . ?
N6 S1 C31 103.21(9) . . ?
C26 N6 C30 122.55(16) . . ?
C26 N6 S1 122.03(13) . . ?
C30 N6 S1 115.37(13) . . ?
C2 C1 C6 119.69(19) . . ?
C2 C1 C13 129.09(19) . . ?
C6 C1 C13 111.15(17) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.1(2) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C5 C6 C1 121.46(18) . . ?
C5 C6 C7 129.91(18) . . ?
C1 C6 C7 108.61(17) . . ?
C8 C7 C12 120.67(17) . . ?
C8 C7 C6 131.01(18) . . ?
C12 C7 C6 108.32(16) . . ?
C9 C8 C7 118.57(17) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 121.35(17) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 119.22(17) . . ?
C9 C10 C22 118.76(16) . . ?
C11 C10 C22 122.01(17) . . ?
C12 C11 C10 119.33(17) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 120.73(17) . . ?
C11 C12 C13 128.30(17) . . ?
C7 C12 C13 110.93(16) . . ?
C1 C13 C12 100.97(15) . . ?
C1 C13 C14 112.74(17) . . ?
C12 C13 C14 112.16(17) . . ?
C1 C13 C18 110.59(17) . . ?
C12 C13 C18 110.39(16) . . ?
C14 C13 C18 109.75(17) . . ?
C15 C14 C13 114.67(18) . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 114.8(2) . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C15 113.8(3) . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 114.61(17) . . ?
C19 C18 H18A 108.6 . . ?
C13 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C13 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 115.10(19) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C19 115.3(2) . . ?
C21 C20 H20A 108.4 . . ?
C19 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C10 124.72(17) . . ?
C23 C22 C26 117.59(16) . . ?
C10 C22 C26 117.66(16) . . ?
C22 C23 C24 123.07(17) . . ?
C22 C23 C25 122.80(17) . . ?
C24 C23 C25 114.13(17) . . ?
N2 C24 C23 178.4(2) . . ?
N3 C25 C23 177.8(2) . . ?
C27 C26 N6 122.40(17) . . ?
C27 C26 C22 117.97(17) . . ?
N6 C26 C22 119.28(16) . . ?
C26 C27 C28 120.30(17) . . ?
C26 C27 C29 124.17(18) . . ?
C28 C27 C29 115.53(17) . . ?
N4 C28 C27 178.2(2) . . ?
N5 C29 C27 176.9(2) . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 121.12(19) . . ?
C36 C31 S1 119.58(15) . . ?
C32 C31 S1 119.06(17) . . ?
C31 C32 C33 118.1(2) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C34 C33 C32 121.8(2) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.7(2) . . ?
C33 C34 C37 121.4(2) . . ?
C35 C34 C37 119.9(2) . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 119.4(2) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 S2 O4 120.51(10) . . ?
O3 S2 N12 107.58(9) . . ?
O4 S2 N12 105.82(8) . . ?
O3 S2 C68 109.14(10) . . ?
O4 S2 C68 109.23(9) . . ?
N12 S2 C68 103.12(9) . . ?
C63 N12 C67 122.29(16) . . ?
C63 N12 S2 122.08(13) . . ?
C67 N12 S2 115.44(13) . . ?
C39 C38 C43 119.83(19) . . ?
C39 C38 C50 128.83(18) . . ?
C43 C38 C50 111.35(17) . . ?
C38 C39 C40 118.85(19) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C41 121.0(2) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 120.7(2) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 118.16(19) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C42 C43 C38 121.45(18) . . ?
C42 C43 C44 130.41(18) . . ?
C38 C43 C44 108.13(17) . . ?
C45 C44 C49 120.44(17) . . ?
C45 C44 C43 130.99(18) . . ?
C49 C44 C43 108.57(16) . . ?
C46 C45 C44 118.34(17) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C45 C46 C47 121.59(17) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C48 119.25(17) . . ?
C46 C47 C59 119.44(16) . . ?
C48 C47 C59 121.31(16) . . ?
C49 C48 C47 119.26(17) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C44 121.04(17) . . ?
C48 C49 C50 127.94(17) . . ?
C44 C49 C50 111.01(16) . . ?
C49 C50 C38 100.89(15) . . ?
C49 C50 C51 111.95(17) . . ?
C38 C50 C51 112.23(16) . . ?
C49 C50 C55 110.37(16) . . ?
C38 C50 C55 111.13(17) . . ?
C51 C50 C55 110.01(16) . . ?
C52 C51 C50 114.67(17) . . ?
C52 C51 H51A 108.6 . . ?
C50 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
C50 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
C53 C52 C51 114.4(2) . . ?
C53 C52 H52A 108.6 . . ?
C51 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
C51 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C54 C53 C52 115.3(3) . . ?
C54 C53 H53A 108.5 . . ?
C52 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
C52 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C50 115.01(16) . . ?
C56 C55 H55A 108.5 . . ?
C50 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C50 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C57 C56 C55 113.68(18) . . ?
C57 C56 H56A 108.8 . . ?
C55 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
C55 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C58 C57 C56 113.1(2) . . ?
C58 C57 H57A 109.0 . . ?
C56 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C56 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C47 124.35(17) . . ?
C60 C59 C63 117.99(16) . . ?
C47 C59 C63 117.60(16) . . ?
C59 C60 C62 123.27(18) . . ?
C59 C60 C61 122.65(17) . . ?
C62 C60 C61 114.08(17) . . ?
N8 C61 C60 177.5(2) . . ?
N9 C62 C60 178.0(2) . . ?
C64 C63 N12 122.68(17) . . ?
C64 C63 C59 117.93(17) . . ?
N12 C63 C59 119.00(16) . . ?
C63 C64 C65 124.49(19) . . ?
C63 C64 C66 120.60(18) . . ?
C65 C64 C66 114.90(18) . . ?
N10 C65 C64 176.5(2) . . ?
N11 C66 C64 177.7(2) . . ?
N12 C67 H67A 109.5 . . ?
N12 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N12 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C73 121.0(2) . . ?
C69 C68 S2 119.58(17) . . ?
C73 C68 S2 119.23(16) . . ?
C68 C69 C70 118.2(2) . . ?
C68 C69 H69 120.9 . . ?
C70 C69 H69 120.9 . . ?
C71 C70 C69 122.0(2) . . ?
C71 C70 H70 119.0 . . ?
C69 C70 H70 119.0 . . ?
C70 C71 C72 118.6(2) . . ?
C70 C71 C74 122.0(2) . . ?
C72 C71 C74 119.4(2) . . ?
C73 C72 C71 120.8(2) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C72 C73 C68 119.4(2) . . ?
C72 C73 H73 120.3 . . ?
C68 C73 H73 120.3 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C77 111.4(3) . . ?
C76 C75 H75A 109.3 . . ?
C77 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
C77 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C77 C76 C75 114.4(4) 2 . ?
C77 C76 H76A 108.7 2 . ?
C75 C76 H76A 108.7 . . ?
C77 C76 H76B 108.7 2 . ?
C75 C76 H76B 108.7 . . ?
H76A C76 H76B 107.6 . . ?
C76 C77 C75 112.9(4) 2 . ?
C76 C77 H77A 109.0 2 . ?
C75 C77 H77A 109.0 . . ?
C76 C77 H77B 109.0 2 . ?
C75 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 N6 C26 -130.32(15) . . . . ?
O1 S1 N6 C26 -0.36(17) . . . . ?
C31 S1 N6 C26 114.28(16) . . . . ?
O2 S1 N6 C30 52.29(16) . . . . ?
O1 S1 N6 C30 -177.76(14) . . . . ?
C31 S1 N6 C30 -63.12(16) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C13 C1 C2 C3 -176.9(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C5 C6 C7 178.7(2) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C13 C1 C6 C5 177.64(19) . . . . ?
C2 C1 C6 C7 -178.69(19) . . . . ?
C13 C1 C6 C7 -1.3(2) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C1 C6 C7 C8 179.6(2) . . . . ?
C5 C6 C7 C12 -178.0(2) . . . . ?
C1 C6 C7 C12 0.8(2) . . . . ?
C12 C7 C8 C9 1.8(3) . . . . ?
C6 C7 C8 C9 -176.86(19) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C8 C9 C10 C11 -3.5(3) . . . . ?
C8 C9 C10 C22 175.86(17) . . . . ?
C9 C10 C11 C12 4.2(3) . . . . ?
C22 C10 C11 C12 -175.20(17) . . . . ?
C10 C11 C12 C7 -1.9(3) . . . . ?
C10 C11 C12 C13 175.46(18) . . . . ?
C8 C7 C12 C11 -1.2(3) . . . . ?
C6 C7 C12 C11 177.80(18) . . . . ?
C8 C7 C12 C13 -178.94(17) . . . . ?
C6 C7 C12 C13 0.0(2) . . . . ?
C2 C1 C13 C12 178.3(2) . . . . ?
C6 C1 C13 C12 1.2(2) . . . . ?
C2 C1 C13 C14 -61.8(3) . . . . ?
C6 C1 C13 C14 121.10(19) . . . . ?
C2 C1 C13 C18 61.4(3) . . . . ?
C6 C1 C13 C18 -115.62(19) . . . . ?
C11 C12 C13 C1 -178.3(2) . . . . ?
C7 C12 C13 C1 -0.7(2) . . . . ?
C11 C12 C13 C14 61.4(3) . . . . ?
C7 C12 C13 C14 -121.01(19) . . . . ?
C11 C12 C13 C18 -61.3(3) . . . . ?
C7 C12 C13 C18 116.27(18) . . . . ?
C1 C13 C14 C15 -60.4(2) . . . . ?
C12 C13 C14 C15 52.8(2) . . . . ?
C18 C13 C14 C15 175.89(19) . . . . ?
C13 C14 C15 C16 176.0(2) . . . . ?
C14 C15 C16 C17 68.3(4) . . . . ?
C1 C13 C18 C19 59.8(2) . . . . ?
C12 C13 C18 C19 -51.1(2) . . . . ?
C14 C13 C18 C19 -175.23(19) . . . . ?
C13 C18 C19 C20 -175.0(2) . . . . ?
C18 C19 C20 C21 -173.5(3) . . . . ?
C9 C10 C22 C23 -149.37(19) . . . . ?
C11 C10 C22 C23 30.0(3) . . . . ?
C9 C10 C22 C26 32.7(2) . . . . ?
C11 C10 C22 C26 -147.87(18) . . . . ?
C10 C22 C23 C24 3.6(3) . . . . ?
C26 C22 C23 C24 -178.49(17) . . . . ?
C10 C22 C23 C25 -176.32(18) . . . . ?
C26 C22 C23 C25 1.6(3) . . . . ?
C30 N6 C26 C27 32.7(3) . . . . ?
S1 N6 C26 C27 -144.55(16) . . . . ?
C30 N6 C26 C22 -140.32(18) . . . . ?
S1 N6 C26 C22 42.5(2) . . . . ?
C23 C22 C26 C27 -121.6(2) . . . . ?
C10 C22 C26 C27 56.5(2) . . . . ?
C23 C22 C26 N6 51.7(2) . . . . ?
C10 C22 C26 N6 -130.23(18) . . . . ?
N6 C26 C27 C28 -166.83(17) . . . . ?
C22 C26 C27 C28 6.2(3) . . . . ?
N6 C26 C27 C29 13.0(3) . . . . ?
C22 C26 C27 C29 -173.95(18) . . . . ?
O2 S1 C31 C36 -176.07(16) . . . . ?
O1 S1 C31 C36 50.58(19) . . . . ?
N6 S1 C31 C36 -61.68(18) . . . . ?
O2 S1 C31 C32 9.5(2) . . . . ?
O1 S1 C31 C32 -123.90(18) . . . . ?
N6 S1 C31 C32 123.83(18) . . . . ?
C36 C31 C32 C33 -0.2(3) . . . . ?
S1 C31 C32 C33 174.16(19) . . . . ?
C31 C32 C33 C34 1.2(4) . . . . ?
C32 C33 C34 C35 -1.5(4) . . . . ?
C32 C33 C34 C37 177.9(3) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C37 C34 C35 C36 -178.6(2) . . . . ?
C34 C35 C36 C31 0.0(3) . . . . ?
C32 C31 C36 C35 -0.4(3) . . . . ?
S1 C31 C36 C35 -174.72(16) . . . . ?
O3 S2 N12 C63 -133.88(15) . . . . ?
O4 S2 N12 C63 -3.84(17) . . . . ?
C68 S2 N12 C63 110.84(16) . . . . ?
O3 S2 N12 C67 51.17(17) . . . . ?
O4 S2 N12 C67 -178.79(14) . . . . ?
C68 S2 N12 C67 -64.11(16) . . . . ?
C43 C38 C39 C40 -0.2(3) . . . . ?
C50 C38 C39 C40 179.3(2) . . . . ?
C38 C39 C40 C41 1.2(4) . . . . ?
C39 C40 C41 C42 -1.0(4) . . . . ?
C40 C41 C42 C43 -0.3(3) . . . . ?
C41 C42 C43 C38 1.3(3) . . . . ?
C41 C42 C43 C44 -177.6(2) . . . . ?
C39 C38 C43 C42 -1.0(3) . . . . ?
C50 C38 C43 C42 179.38(18) . . . . ?
C39 C38 C43 C44 178.05(18) . . . . ?
C50 C38 C43 C44 -1.5(2) . . . . ?
C42 C43 C44 C45 0.0(4) . . . . ?
C38 C43 C44 C45 -179.0(2) . . . . ?
C42 C43 C44 C49 179.1(2) . . . . ?
C38 C43 C44 C49 0.1(2) . . . . ?
C49 C44 C45 C46 1.1(3) . . . . ?
C43 C44 C45 C46 -179.89(19) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C45 C46 C47 C48 -2.7(3) . . . . ?
C45 C46 C47 C59 177.31(17) . . . . ?
C46 C47 C48 C49 3.5(3) . . . . ?
C59 C47 C48 C49 -176.49(17) . . . . ?
C47 C48 C49 C44 -2.1(3) . . . . ?
C47 C48 C49 C50 177.05(18) . . . . ?
C45 C44 C49 C48 -0.2(3) . . . . ?
C43 C44 C49 C48 -179.44(18) . . . . ?
C45 C44 C49 C50 -179.48(17) . . . . ?
C43 C44 C49 C50 1.3(2) . . . . ?
C48 C49 C50 C38 178.74(19) . . . . ?
C44 C49 C50 C38 -2.0(2) . . . . ?
C48 C49 C50 C51 59.2(3) . . . . ?
C44 C49 C50 C51 -121.58(18) . . . . ?
C48 C49 C50 C55 -63.7(3) . . . . ?
C44 C49 C50 C55 115.53(18) . . . . ?
C39 C38 C50 C49 -177.4(2) . . . . ?
C43 C38 C50 C49 2.2(2) . . . . ?
C39 C38 C50 C51 -58.1(3) . . . . ?
C43 C38 C50 C51 121.48(18) . . . . ?
C39 C38 C50 C55 65.6(3) . . . . ?
C43 C38 C50 C55 -114.87(18) . . . . ?
C49 C50 C51 C52 54.9(2) . . . . ?
C38 C50 C51 C52 -57.8(2) . . . . ?
C55 C50 C51 C52 177.96(19) . . . . ?
C50 C51 C52 C53 -176.7(2) . . . . ?
C51 C52 C53 C54 177.9(3) . . . . ?
C49 C50 C55 C56 -48.1(2) . . . . ?
C38 C50 C55 C56 62.9(2) . . . . ?
C51 C50 C55 C56 -172.15(18) . . . . ?
C50 C55 C56 C57 -173.4(2) . . . . ?
C55 C56 C57 C58 -174.0(2) . . . . ?
C46 C47 C59 C60 -149.40(19) . . . . ?
C48 C47 C59 C60 30.6(3) . . . . ?
C46 C47 C59 C63 33.6(2) . . . . ?
C48 C47 C59 C63 -146.45(18) . . . . ?
C47 C59 C60 C62 4.4(3) . . . . ?
C63 C59 C60 C62 -178.62(18) . . . . ?
C47 C59 C60 C61 -175.45(18) . . . . ?
C63 C59 C60 C61 1.6(3) . . . . ?
C67 N12 C63 C64 32.0(3) . . . . ?
S2 N12 C63 C64 -142.61(16) . . . . ?
C67 N12 C63 C59 -140.65(18) . . . . ?
S2 N12 C63 C59 44.7(2) . . . . ?
C60 C59 C63 C64 -121.3(2) . . . . ?
C47 C59 C63 C64 55.9(2) . . . . ?
C60 C59 C63 N12 51.7(2) . . . . ?
C47 C59 C63 N12 -131.09(18) . . . . ?
N12 C63 C64 C65 12.9(3) . . . . ?
C59 C63 C64 C65 -174.39(18) . . . . ?
N12 C63 C64 C66 -166.19(17) . . . . ?
C59 C63 C64 C66 6.5(3) . . . . ?
O3 S2 C68 C69 7.9(2) . . . . ?
O4 S2 C68 C69 -125.76(19) . . . . ?
N12 S2 C68 C69 122.05(19) . . . . ?
O3 S2 C68 C73 -177.05(16) . . . . ?
O4 S2 C68 C73 49.30(19) . . . . ?
N12 S2 C68 C73 -62.89(18) . . . . ?
C73 C68 C69 C70 -0.3(4) . . . . ?
S2 C68 C69 C70 174.7(2) . . . . ?
C68 C69 C70 C71 -0.2(4) . . . . ?
C69 C70 C71 C72 0.6(4) . . . . ?
C69 C70 C71 C74 -179.8(3) . . . . ?
C70 C71 C72 C73 -0.5(4) . . . . ?
C74 C71 C72 C73 180.0(2) . . . . ?
C71 C72 C73 C68 0.0(3) . . . . ?
C69 C68 C73 C72 0.5(3) . . . . ?
S2 C68 C73 C72 -174.53(16) . . . . ?
C77 C75 C76 C77 50.4(6) . . . 2 ?
C76 C75 C77 C76 -49.6(6) . . . 2 ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 1 (CP1x25)                                    #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################


