# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_SR74
_database_code_depnum_ccdc_archive 'CCDC 1895041'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Centre de Diffractom?trie X (CDIFX) Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H32 O8'
_chemical_formula_sum            'C38 H32 O8'
_chemical_formula_weight         616.63
_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                   9.1526(4)
_cell_length_b                   13.7940(6)
_cell_length_c                   15.1145(6)
_cell_angle_alpha                107.493(2)
_cell_angle_beta                 92.096(2)
_cell_angle_gamma                102.376(2)
_cell_volume                     1767.20(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             648
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.081
_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  0.921
_exptl_absorpt_correction_T_max  0.990

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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0263
_diffrn_reflns_av_uneti/neti     0.0278
_diffrn_reflns_number            25235
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.421
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_reflns_number_total             8024
_reflns_number_gt                6353
_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       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (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)+(0.1054P)²+0.3066P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8024
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.081

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



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

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



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

#------------------------------------------------------------------------------#
#               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'
O O 0.0106 0.0060 '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 0.98815(17) 0.25257(11) 0.74908(10) 0.0209(3) Uani 1 1 d . . . . .
C2 C 1.09955(18) 0.19845(12) 0.69685(10) 0.0231(3) Uani 1 1 d . . . . .
O3 O 1.07395(15) 0.10579(9) 0.65706(9) 0.0355(3) Uani 1 1 d . . . . .
O4 O 1.23039(13) 0.26553(9) 0.70304(8) 0.0280(3) Uani 1 1 d . . . . .
C5 C 1.3444(2) 0.22291(18) 0.65111(18) 0.0512(6) Uani 1 1 d . . . . .
H5A H 1.358874 0.162219 0.668234 0.077 Uiso 1 1 calc R U . . .
H5B H 1.439362 0.276340 0.665845 0.077 Uiso 1 1 calc R U . . .
H5C H 1.312249 0.201314 0.584104 0.077 Uiso 1 1 calc R U . . .
C6 C 0.93281(17) 0.32598(11) 0.72103(10) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.82984(16) 0.37602(11) 0.77454(10) 0.0199(3) Uani 1 1 d . . . . .
C8 C 0.73166(16) 0.43105(12) 0.73894(11) 0.0218(3) Uani 1 1 d . . . . .
C9 C 0.69836(18) 0.41121(13) 0.64219(11) 0.0266(3) Uani 1 1 d . . . . .
H9 H 0.749038 0.367845 0.599195 0.032 Uiso 1 1 calc R U . . .
C10 C 0.59341(19) 0.45390(15) 0.60934(12) 0.0323(4) Uani 1 1 d . . . . .
H10 H 0.572128 0.439451 0.544051 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5187(2) 0.51777(16) 0.67089(14) 0.0356(4) Uani 1 1 d . . . . .
H11 H 0.447626 0.547916 0.647909 0.043 Uiso 1 1 calc R U . . .
C12 C 0.54775(19) 0.53732(14) 0.76535(13) 0.0310(4) Uani 1 1 d . . . . .
H12 H 0.495501 0.580675 0.807118 0.037 Uiso 1 1 calc R U . . .
C13 C 0.65335(17) 0.49442(12) 0.80142(11) 0.0237(3) Uani 1 1 d . . . . .
C14 C 0.99412(17) 0.35407(12) 0.63916(10) 0.0206(3) Uani 1 1 d . . . . .
C15 C 1.06586(17) 0.45753(11) 0.65095(10) 0.0200(3) Uani 1 1 d . . . . .
H15 H 1.067614 0.510755 0.708320 0.024 Uiso 1 1 calc R U . . .
C16 C 1.13514(16) 0.48173(11) 0.57707(10) 0.0195(3) Uani 1 1 d . . . . .
C17 C 1.13370(18) 0.40419(12) 0.49363(10) 0.0235(3) Uani 1 1 d . . . . .
H17 H 1.182178 0.421353 0.443966 0.028 Uiso 1 1 calc R U . . .
C18 C 1.06169(19) 0.30187(12) 0.48269(10) 0.0243(3) Uani 1 1 d . . . . .
C19 C 0.98939(18) 0.27565(12) 0.55489(11) 0.0242(3) Uani 1 1 d . . . . .
H19 H 0.937814 0.205505 0.546738 0.029 Uiso 1 1 calc R U . . .
O20 O 1.21126(13) 0.57999(8) 0.58102(7) 0.0245(2) Uani 1 1 d . . . . .
C21 C 1.2094(2) 0.66304(13) 0.66368(12) 0.0352(4) Uani 1 1 d . . . . .
H21A H 1.105165 0.666690 0.673294 0.053 Uiso 1 1 calc R U . . .
H21B H 1.265463 0.729277 0.657520 0.053 Uiso 1 1 calc R U . . .
H21C H 1.256339 0.650366 0.717167 0.053 Uiso 1 1 calc R U . . .
O22 O 1.06708(16) 0.23157(9) 0.39814(8) 0.0356(3) Uani 1 1 d . . . . .
C23 C 1.0026(3) 0.12383(14) 0.38461(13) 0.0423(5) Uani 1 1 d . . . . .
H23A H 1.048896 0.102333 0.432862 0.063 Uiso 1 1 calc R U . . .
H23B H 1.020571 0.081674 0.322937 0.063 Uiso 1 1 calc R U . . .
H23C H 0.894063 0.113397 0.388738 0.063 Uiso 1 1 calc R U . . .
C31 C 0.93756(16) 0.22439(11) 0.82618(10) 0.0202(3) Uani 1 1 d . . . . .
C32 C 0.97314(17) 0.12920(12) 0.84273(10) 0.0217(3) Uani 1 1 d . . . . .
O33 O 0.88110(13) 0.04875(9) 0.83201(8) 0.0293(3) Uani 1 1 d . . . . .
O34 O 1.11873(13) 0.14475(9) 0.86866(8) 0.0289(3) Uani 1 1 d . . . . .
C35 C 1.1639(2) 0.05522(15) 0.88208(16) 0.0437(5) Uani 1 1 d . . . . .
H35A H 1.103729 0.030971 0.926986 0.066 Uiso 1 1 calc R U . . .
H35B H 1.270660 0.075307 0.905966 0.066 Uiso 1 1 calc R U . . .
H35C H 1.147744 -0.001169 0.822364 0.066 Uiso 1 1 calc R U . . .
C36 C 0.85440(16) 0.28290(11) 0.88656(10) 0.0196(3) Uani 1 1 d . . . . .
C37 C 0.81157(16) 0.36665(11) 0.86493(10) 0.0195(3) Uani 1 1 d . . . . .
C38 C 0.75547(16) 0.44780(11) 0.93278(10) 0.0206(3) Uani 1 1 d . . . . .
C39 C 0.78706(18) 0.46979(12) 1.02995(11) 0.0237(3) Uani 1 1 d . . . . .
H39 H 0.839638 0.427877 1.052151 0.028 Uiso 1 1 calc R U . . .
C40 C 0.74336(18) 0.55053(12) 1.09311(11) 0.0266(3) Uani 1 1 d . . . . .
H40 H 0.763963 0.563043 1.158162 0.032 Uiso 1 1 calc R U . . .
C41 C 0.66873(19) 0.61404(12) 1.06150(12) 0.0289(4) Uani 1 1 d . . . . .
H41 H 0.637392 0.669308 1.105031 0.035 Uiso 1 1 calc R U . . .
C42 C 0.64063(18) 0.59671(12) 0.96768(12) 0.0274(3) Uani 1 1 d . . . . .
H42 H 0.592022 0.641418 0.946780 0.033 Uiso 1 1 calc R U . . .
C43 C 0.68262(16) 0.51376(12) 0.90178(11) 0.0219(3) Uani 1 1 d . . . . .
C44 C 0.80598(17) 0.24850(11) 0.96790(10) 0.0198(3) Uani 1 1 d . . . . .
C45 C 0.91485(17) 0.24668(11) 1.03488(10) 0.0212(3) Uani 1 1 d . . . . .
H45 H 1.018885 0.272011 1.031600 0.025 Uiso 1 1 calc R U . . .
C46 C 0.86743(18) 0.20710(11) 1.10605(10) 0.0213(3) Uani 1 1 d . . . . .
C47 C 0.71472(18) 0.16958(12) 1.11138(10) 0.0231(3) Uani 1 1 d . . . . .
H47 H 0.683572 0.141905 1.159931 0.028 Uiso 1 1 calc R U . . .
C48 C 0.60933(17) 0.17316(12) 1.04516(10) 0.0232(3) Uani 1 1 d . . . . .
C49 C 0.65459(17) 0.21308(12) 0.97320(10) 0.0224(3) Uani 1 1 d . . . . .
H49 H 0.581660 0.215827 0.928210 0.027 Uiso 1 1 calc R U . . .
O50 O 0.96134(13) 0.20079(9) 1.17527(7) 0.0270(3) Uani 1 1 d . . . . .
C51 C 1.1162(2) 0.24936(18) 1.18159(13) 0.0398(5) Uani 1 1 d . . . . .
H51A H 1.157821 0.215748 1.124657 0.060 Uiso 1 1 calc R U . . .
H51B H 1.170005 0.242179 1.235654 0.060 Uiso 1 1 calc R U . . .
H51C H 1.127742 0.323714 1.188809 0.060 Uiso 1 1 calc R U . . .
O52 O 0.45779(13) 0.13847(10) 1.04372(9) 0.0341(3) Uani 1 1 d . . . . .
C53 C 0.4066(2) 0.08861(16) 1.11120(13) 0.0374(4) Uani 1 1 d . . . . .
H53A H 0.456055 0.031239 1.107066 0.056 Uiso 1 1 calc R U . . .
H53B H 0.297418 0.060797 1.098804 0.056 Uiso 1 1 calc R U . . .
H53C H 0.431464 0.139672 1.173911 0.056 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
C1 C6 1.387(2) . ?
C1 C31 1.3995(19) . ?
C1 C2 1.500(2) . ?
C2 O3 1.2039(19) . ?
C2 O4 1.3281(19) . ?
O4 C5 1.448(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.420(2) . ?
C6 C14 1.4973(19) . ?
C7 C37 1.4230(19) . ?
C7 C8 1.475(2) . ?
C8 C13 1.411(2) . ?
C8 C9 1.413(2) . ?
C9 C10 1.378(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.408(2) . ?
C12 H12 0.9500 . ?
C13 C43 1.463(2) . ?
C14 C15 1.391(2) . ?
C14 C19 1.394(2) . ?
C15 C16 1.3948(19) . ?
C15 H15 0.9500 . ?
C16 O20 1.3673(17) . ?
C16 C17 1.384(2) . ?
C17 C18 1.381(2) . ?
C17 H17 0.9500 . ?
C18 O22 1.3624(18) . ?
C18 C19 1.395(2) . ?
C19 H19 0.9500 . ?
O20 C21 1.4223(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O22 C23 1.425(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C36 1.391(2) . ?
C31 C32 1.506(2) . ?
C32 O33 1.2035(19) . ?
C32 O34 1.328(2) . ?
O34 C35 1.449(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.417(2) . ?
C36 C44 1.4944(18) . ?
C37 C38 1.471(2) . ?
C38 C43 1.409(2) . ?
C38 C39 1.413(2) . ?
C39 C40 1.375(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.407(2) . ?
C42 H42 0.9500 . ?
C44 C49 1.381(2) . ?
C44 C45 1.404(2) . ?
C45 C46 1.3889(19) . ?
C45 H45 0.9500 . ?
C46 O50 1.3645(19) . ?
C46 C47 1.397(2) . ?
C47 C48 1.383(2) . ?
C47 H47 0.9500 . ?
C48 O52 1.3639(19) . ?
C48 C49 1.3976(19) . ?
C49 H49 0.9500 . ?
O50 C51 1.418(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O52 C53 1.4322(19) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
C6 C1 C31 120.49(14) . . ?
C6 C1 C2 121.71(13) . . ?
C31 C1 C2 117.77(13) . . ?
O3 C2 O4 124.89(15) . . ?
O3 C2 C1 123.97(14) . . ?
O4 C2 C1 111.10(13) . . ?
C2 O4 C5 115.97(14) . . ?
O4 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 C7 118.99(13) . . ?
C1 C6 C14 117.68(13) . . ?
C7 C6 C14 123.17(13) . . ?
C6 C7 C37 118.75(13) . . ?
C6 C7 C8 123.52(13) . . ?
C37 C7 C8 117.57(13) . . ?
C13 C8 C9 118.54(14) . . ?
C13 C8 C7 119.57(13) . . ?
C9 C8 C7 121.36(14) . . ?
C10 C9 C8 120.92(16) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.47(16) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.75(16) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.36(17) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 118.94(15) . . ?
C12 C13 C43 121.43(15) . . ?
C8 C13 C43 119.63(14) . . ?
C15 C14 C19 120.99(13) . . ?
C15 C14 C6 119.02(13) . . ?
C19 C14 C6 119.78(13) . . ?
C14 C15 C16 118.86(13) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
O20 C16 C17 115.18(12) . . ?
O20 C16 C15 124.11(13) . . ?
C17 C16 C15 120.69(13) . . ?
C18 C17 C16 119.90(13) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O22 C18 C17 115.31(13) . . ?
O22 C18 C19 124.04(14) . . ?
C17 C18 C19 120.65(14) . . ?
C14 C19 C18 118.89(14) . . ?
C14 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C16 O20 C21 117.17(12) . . ?
O20 C21 H21A 109.5 . . ?
O20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 O22 C23 117.90(12) . . ?
O22 C23 H23A 109.5 . . ?
O22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C36 C31 C1 120.59(13) . . ?
C36 C31 C32 120.22(12) . . ?
C1 C31 C32 119.18(13) . . ?
O33 C32 O34 124.58(14) . . ?
O33 C32 C31 123.94(14) . . ?
O34 C32 C31 111.47(12) . . ?
C32 O34 C35 115.07(13) . . ?
O34 C35 H35A 109.5 . . ?
O34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 C37 118.99(13) . . ?
C31 C36 C44 117.39(13) . . ?
C37 C36 C44 123.48(13) . . ?
C36 C37 C7 118.74(13) . . ?
C36 C37 C38 123.26(12) . . ?
C7 C37 C38 117.94(13) . . ?
C43 C38 C39 118.05(14) . . ?
C43 C38 C37 119.92(13) . . ?
C39 C38 C37 121.65(14) . . ?
C40 C39 C38 121.45(15) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 119.89(15) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.02(15) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 121.07(15) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C38 119.47(14) . . ?
C42 C43 C13 121.62(14) . . ?
C38 C43 C13 118.91(14) . . ?
C49 C44 C45 120.80(13) . . ?
C49 C44 C36 119.39(13) . . ?
C45 C44 C36 119.69(13) . . ?
C46 C45 C44 118.68(14) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
O50 C46 C45 124.56(14) . . ?
O50 C46 C47 114.38(13) . . ?
C45 C46 C47 121.06(14) . . ?
C48 C47 C46 119.26(13) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
O52 C48 C47 124.05(13) . . ?
O52 C48 C49 115.34(14) . . ?
C47 C48 C49 120.60(14) . . ?
C44 C49 C48 119.58(14) . . ?
C44 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C46 O50 C51 117.62(12) . . ?
O50 C51 H51A 109.5 . . ?
O50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 O52 C53 117.34(13) . . ?
O52 C53 H53A 109.5 . . ?
O52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
C6 C1 C2 O3 -115.79(18) . . . . ?
C31 C1 C2 O3 62.3(2) . . . . ?
C6 C1 C2 O4 66.21(19) . . . . ?
C31 C1 C2 O4 -115.66(15) . . . . ?
O3 C2 O4 C5 5.1(2) . . . . ?
C1 C2 O4 C5 -176.91(16) . . . . ?
C31 C1 C6 C7 3.2(2) . . . . ?
C2 C1 C6 C7 -178.75(14) . . . . ?
C31 C1 C6 C14 178.78(13) . . . . ?
C2 C1 C6 C14 -3.1(2) . . . . ?
C1 C6 C7 C37 13.3(2) . . . . ?
C14 C6 C7 C37 -162.01(14) . . . . ?
C1 C6 C7 C8 -161.93(14) . . . . ?
C14 C6 C7 C8 22.7(2) . . . . ?
C6 C7 C8 C13 -168.48(14) . . . . ?
C37 C7 C8 C13 16.2(2) . . . . ?
C6 C7 C8 C9 20.0(2) . . . . ?
C37 C7 C8 C9 -155.36(14) . . . . ?
C13 C8 C9 C10 0.9(2) . . . . ?
C7 C8 C9 C10 172.58(14) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C11 C12 C13 C8 0.7(2) . . . . ?
C11 C12 C13 C43 -178.99(15) . . . . ?
C9 C8 C13 C12 -1.4(2) . . . . ?
C7 C8 C13 C12 -173.19(14) . . . . ?
C9 C8 C13 C43 178.28(13) . . . . ?
C7 C8 C13 C43 6.5(2) . . . . ?
C1 C6 C14 C15 -120.36(16) . . . . ?
C7 C6 C14 C15 55.0(2) . . . . ?
C1 C6 C14 C19 54.5(2) . . . . ?
C7 C6 C14 C19 -130.06(17) . . . . ?
C19 C14 C15 C16 -0.8(2) . . . . ?
C6 C14 C15 C16 174.06(13) . . . . ?
C14 C15 C16 O20 -178.74(14) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
O20 C16 C17 C18 179.11(14) . . . . ?
C15 C16 C17 C18 0.7(2) . . . . ?
C16 C17 C18 O22 -179.84(14) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C15 C14 C19 C18 1.8(2) . . . . ?
C6 C14 C19 C18 -173.02(15) . . . . ?
O22 C18 C19 C14 178.64(15) . . . . ?
C17 C18 C19 C14 -1.5(2) . . . . ?
C17 C16 O20 C21 176.94(14) . . . . ?
C15 C16 O20 C21 -4.7(2) . . . . ?
C17 C18 O22 C23 176.30(16) . . . . ?
C19 C18 O22 C23 -3.9(3) . . . . ?
C6 C1 C31 C36 -12.5(2) . . . . ?
C2 C1 C31 C36 169.31(14) . . . . ?
C6 C1 C31 C32 166.96(14) . . . . ?
C2 C1 C31 C32 -11.2(2) . . . . ?
C36 C31 C32 O33 70.5(2) . . . . ?
C1 C31 C32 O33 -108.98(18) . . . . ?
C36 C31 C32 O34 -110.74(15) . . . . ?
C1 C31 C32 O34 69.76(18) . . . . ?
O33 C32 O34 C35 1.3(2) . . . . ?
C31 C32 O34 C35 -177.40(14) . . . . ?
C1 C31 C36 C37 4.9(2) . . . . ?
C32 C31 C36 C37 -174.63(13) . . . . ?
C1 C31 C36 C44 -179.32(13) . . . . ?
C32 C31 C36 C44 1.2(2) . . . . ?
C31 C36 C37 C7 11.7(2) . . . . ?
C44 C36 C37 C7 -163.86(13) . . . . ?
C31 C36 C37 C38 -165.34(13) . . . . ?
C44 C36 C37 C38 19.1(2) . . . . ?
C6 C7 C37 C36 -20.8(2) . . . . ?
C8 C7 C37 C36 154.78(14) . . . . ?
C6 C7 C37 C38 156.40(13) . . . . ?
C8 C7 C37 C38 -28.04(19) . . . . ?
C36 C37 C38 C43 -165.18(14) . . . . ?
C7 C37 C38 C43 17.8(2) . . . . ?
C36 C37 C38 C39 22.0(2) . . . . ?
C7 C37 C38 C39 -155.03(14) . . . . ?
C43 C38 C39 C40 2.5(2) . . . . ?
C37 C38 C39 C40 175.40(14) . . . . ?
C38 C39 C40 C41 -1.3(2) . . . . ?
C39 C40 C41 C42 -0.8(2) . . . . ?
C40 C41 C42 C43 1.6(2) . . . . ?
C41 C42 C43 C38 -0.3(2) . . . . ?
C41 C42 C43 C13 -179.97(14) . . . . ?
C39 C38 C43 C42 -1.6(2) . . . . ?
C37 C38 C43 C42 -174.70(13) . . . . ?
C39 C38 C43 C13 178.00(13) . . . . ?
C37 C38 C43 C13 4.9(2) . . . . ?
C12 C13 C43 C42 -17.8(2) . . . . ?
C8 C13 C43 C42 162.53(14) . . . . ?
C12 C13 C43 C38 162.58(14) . . . . ?
C8 C13 C43 C38 -17.1(2) . . . . ?
C31 C36 C44 C49 -114.78(16) . . . . ?
C37 C36 C44 C49 60.8(2) . . . . ?
C31 C36 C44 C45 61.44(19) . . . . ?
C37 C36 C44 C45 -122.95(16) . . . . ?
C49 C44 C45 C46 0.9(2) . . . . ?
C36 C44 C45 C46 -175.26(13) . . . . ?
C44 C45 C46 O50 179.92(14) . . . . ?
C44 C45 C46 C47 0.1(2) . . . . ?
O50 C46 C47 C48 179.38(14) . . . . ?
C45 C46 C47 C48 -0.7(2) . . . . ?
C46 C47 C48 O52 179.83(14) . . . . ?
C46 C47 C48 C49 0.5(2) . . . . ?
C45 C44 C49 C48 -1.2(2) . . . . ?
C36 C44 C49 C48 175.00(14) . . . . ?
O52 C48 C49 C44 -178.93(14) . . . . ?
C47 C48 C49 C44 0.5(2) . . . . ?
C45 C46 O50 C51 8.0(2) . . . . ?
C47 C46 O50 C51 -172.13(15) . . . . ?
C47 C48 O52 C53 -4.7(2) . . . . ?
C49 C48 O52 C53 174.72(15) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SR74                                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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 1895043'
loop_
_audit_author_name
_audit_author_address
'Vincent Dorcet'
;Centre de Diffractom?trie X (CDIFX) Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;

_audit_creation_method           'SHELXL-2017_1, CRYSCALC (Oct. 2018)'

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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H28 O8'
_chemical_formula_sum            'C38 H28 O8'
_chemical_formula_weight         612.60
_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                   9.7076(4)
_cell_length_b                   11.8242(4)
_cell_length_c                   12.4785(4)
_cell_angle_alpha                87.7010(10)
_cell_angle_beta                 78.0410(10)
_cell_angle_gamma                89.1850(10)
_cell_volume                     1400.10(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9016
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.45
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             640
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.102
_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  0.936
_exptl_absorpt_correction_T_max  0.988

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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_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_reflns_av_r_equivalents  0.0263
_diffrn_reflns_av_uneti/neti     0.0272
_diffrn_reflns_number            23410
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.935
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             6376
_reflns_number_gt                5072
_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 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            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)+(0.0536P)²+0.4215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6376
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.045

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



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

#------------------------------------------------------------------------------#
#               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'
O O 0.0106 0.0060 '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 0.65960(13) 0.16246(11) 0.35774(10) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.54886(13) 0.21190(11) 0.43509(10) 0.0178(3) Uani 1 1 d . . . . .
C3 C 0.52443(13) 0.17702(11) 0.54929(10) 0.0185(3) Uani 1 1 d . . . . .
C4 C 0.59870(14) 0.08206(11) 0.58158(11) 0.0195(3) Uani 1 1 d . . . . .
C5 C 0.55837(15) 0.03819(12) 0.68896(11) 0.0234(3) Uani 1 1 d . . . . .
H5 H 0.607057 -0.025453 0.712144 0.028 Uiso 1 1 calc R U . . .
C6 C 0.44841(15) 0.08626(12) 0.76201(11) 0.0252(3) Uani 1 1 d . . . . .
H6 H 0.419900 0.053058 0.833659 0.030 Uiso 1 1 calc R U . . .
C7 C 0.37946(14) 0.18173(12) 0.73241(11) 0.0228(3) Uani 1 1 d . . . . .
H7 H 0.304837 0.213828 0.784054 0.027 Uiso 1 1 calc R U . . .
C8 C 0.41853(13) 0.23174(11) 0.62685(11) 0.0198(3) Uani 1 1 d . . . . .
C9 C 0.35794(13) 0.33761(11) 0.59199(11) 0.0197(3) Uani 1 1 d . . . . .
C10 C 0.29263(14) 0.42125(12) 0.66614(11) 0.0217(3) Uani 1 1 d . . . . .
C11 C 0.24419(14) 0.52220(12) 0.62900(12) 0.0239(3) Uani 1 1 d . . . . .
H11 H 0.200830 0.576156 0.679956 0.029 Uiso 1 1 calc R U . . .
C12 C 0.25844(14) 0.54575(11) 0.51675(12) 0.0231(3) Uani 1 1 d . . . . .
C13 C 0.32534(14) 0.46989(11) 0.44218(11) 0.0218(3) Uani 1 1 d . . . . .
H13 H 0.338554 0.487647 0.365818 0.026 Uiso 1 1 calc R U . . .
C14 C 0.37430(13) 0.36559(11) 0.47945(11) 0.0198(3) Uani 1 1 d . . . . .
C15 C 0.45782(13) 0.29149(11) 0.39959(11) 0.0187(3) Uani 1 1 d . . . . .
C16 C 0.45612(14) 0.29901(11) 0.28627(11) 0.0194(3) Uani 1 1 d . . . . .
C17 C 0.56619(14) 0.25321(11) 0.21056(10) 0.0193(3) Uani 1 1 d . . . . .
C18 C 0.67884(13) 0.19467(11) 0.24603(10) 0.0182(3) Uani 1 1 d . . . . .
C19 C 0.81186(14) 0.16629(11) 0.17270(11) 0.0200(3) Uani 1 1 d . . . . .
C20 C 0.85321(14) 0.22834(12) 0.07265(11) 0.0231(3) Uani 1 1 d . . . . .
H20 H 0.792457 0.284710 0.051329 0.028 Uiso 1 1 calc R U . . .
C21 C 0.98178(15) 0.20705(13) 0.00594(11) 0.0260(3) Uani 1 1 d . . . . .
C22 C 1.07307(15) 0.12681(13) 0.03683(12) 0.0275(3) Uani 1 1 d . . . . .
H22 H 1.161974 0.113529 -0.009700 0.033 Uiso 1 1 calc R U . . .
C23 C 1.03488(14) 0.06630(12) 0.13502(12) 0.0243(3) Uani 1 1 d . . . . .
C24 C 0.90186(14) 0.08384(11) 0.20748(11) 0.0213(3) Uani 1 1 d . . . . .
C25 C 0.86109(14) 0.02805(11) 0.31603(11) 0.0212(3) Uani 1 1 d . . . . .
C26 C 0.92707(15) -0.06912(12) 0.34992(12) 0.0279(3) Uani 1 1 d . . . . .
H26 H 0.998578 -0.105478 0.298885 0.034 Uiso 1 1 calc R U . . .
C27 C 0.89029(16) -0.11302(13) 0.45585(13) 0.0309(3) Uani 1 1 d . . . . .
H27 H 0.936310 -0.179370 0.476444 0.037 Uiso 1 1 calc R U . . .
C28 C 0.78792(15) -0.06223(12) 0.53227(12) 0.0254(3) Uani 1 1 d . . . . .
H28 H 0.767877 -0.091188 0.605926 0.031 Uiso 1 1 calc R U . . .
C29 C 0.71331(13) 0.03151(11) 0.50239(11) 0.0199(3) Uani 1 1 d . . . . .
C30 C 0.74808(13) 0.07569(11) 0.39299(11) 0.0186(3) Uani 1 1 d . . . . .
C32 C 0.23258(17) 0.48297(13) 0.85046(12) 0.0314(3) Uani 1 1 d . . . . .
H32A H 0.293258 0.549630 0.834026 0.047 Uiso 1 1 calc R U . . .
H32B H 0.231799 0.454237 0.925348 0.047 Uiso 1 1 calc R U . . .
H32C H 0.136597 0.503918 0.843799 0.047 Uiso 1 1 calc R U . . .
C33 C 0.21542(17) 0.67535(13) 0.37661(13) 0.0322(3) Uani 1 1 d . . . . .
H33A H 0.314545 0.677258 0.338849 0.048 Uiso 1 1 calc R U . . .
H33B H 0.171939 0.749527 0.367808 0.048 Uiso 1 1 calc R U . . .
H33C H 0.165990 0.617634 0.345042 0.048 Uiso 1 1 calc R U . . .
C34 C 0.93513(18) 0.32786(17) -0.13933(14) 0.0435(4) Uani 1 1 d . . . . .
H34A H 0.853749 0.281369 -0.143447 0.065 Uiso 1 1 calc R U . . .
H34B H 0.980678 0.355085 -0.213216 0.065 Uiso 1 1 calc R U . . .
H34C H 0.903761 0.392657 -0.093708 0.065 Uiso 1 1 calc R U . . .
C35 C 1.25697(15) -0.02978(14) 0.09714(13) 0.0322(3) Uani 1 1 d . . . . .
H35A H 1.242431 -0.055177 0.026530 0.048 Uiso 1 1 calc R U . . .
H35B H 1.309573 -0.087812 0.130528 0.048 Uiso 1 1 calc R U . . .
H35C H 1.310388 0.040929 0.085649 0.048 Uiso 1 1 calc R U . . .
C36 C 0.32570(14) 0.34075(11) 0.24902(11) 0.0216(3) Uani 1 1 d . . . . .
C37 C 0.07937(15) 0.32289(14) 0.28421(14) 0.0338(4) Uani 1 1 d . . . . .
H37A H 0.064245 0.402891 0.301170 0.051 Uiso 1 1 calc R U . . .
H37B H 0.004095 0.277554 0.329901 0.051 Uiso 1 1 calc R U . . .
H37C H 0.078659 0.313231 0.206694 0.051 Uiso 1 1 calc R U . . .
C38 C 0.54639(14) 0.24631(11) 0.09409(11) 0.0205(3) Uani 1 1 d . . . . .
C39 C 0.52869(19) 0.34397(14) -0.07003(12) 0.0356(4) Uani 1 1 d . . . . .
H39A H 0.585513 0.288262 -0.116357 0.053 Uiso 1 1 calc R U . . .
H39B H 0.544348 0.419456 -0.105559 0.053 Uiso 1 1 calc R U . . .
H39C H 0.428820 0.324672 -0.059506 0.053 Uiso 1 1 calc R U . . .
O1 O 0.28515(11) 0.39723(8) 0.77504(8) 0.0274(2) Uani 1 1 d . . . . .
O2 O 0.20641(11) 0.64875(8) 0.48979(8) 0.0285(2) Uani 1 1 d . . . . .
O3 O 1.03194(11) 0.26228(10) -0.09271(8) 0.0347(3) Uani 1 1 d . . . . .
O4 O 1.12347(10) -0.01123(9) 0.16823(9) 0.0310(2) Uani 1 1 d . . . . .
O5 O 0.31951(11) 0.41047(10) 0.17748(9) 0.0388(3) Uani 1 1 d . . . . .
O6 O 0.21340(10) 0.28611(8) 0.30608(8) 0.0259(2) Uani 1 1 d . . . . .
O7 O 0.50923(11) 0.16076(8) 0.06022(8) 0.0287(2) Uani 1 1 d . . . . .
O8 O 0.56921(11) 0.34328(8) 0.03547(8) 0.0279(2) 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
C1 C18 1.4053(18) . ?
C1 C2 1.4235(18) . ?
C1 C30 1.4419(18) . ?
C2 C15 1.4028(18) . ?
C2 C3 1.4398(18) . ?
C3 C4 1.4155(18) . ?
C3 C8 1.4252(18) . ?
C4 C5 1.3965(18) . ?
C4 C29 1.4644(18) . ?
C5 C6 1.384(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.3806(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.4020(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.4642(18) . ?
C9 C14 1.4067(18) . ?
C9 C10 1.4312(19) . ?
C10 O1 1.3642(16) . ?
C10 C11 1.375(2) . ?
C11 C12 1.396(2) . ?
C11 H11 0.9500 . ?
C12 O2 1.3681(16) . ?
C12 C13 1.3756(19) . ?
C13 C14 1.4113(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.4605(18) . ?
C15 C16 1.4167(18) . ?
C16 C17 1.3906(18) . ?
C16 C36 1.5067(18) . ?
C17 C18 1.4231(18) . ?
C17 C38 1.5105(18) . ?
C18 C19 1.4629(18) . ?
C19 C20 1.4090(19) . ?
C19 C24 1.4146(19) . ?
C20 C21 1.3752(19) . ?
C20 H20 0.9500 . ?
C21 O3 1.3693(17) . ?
C21 C22 1.387(2) . ?
C22 C23 1.378(2) . ?
C22 H22 0.9500 . ?
C23 O4 1.3588(17) . ?
C23 C24 1.4324(19) . ?
C24 C25 1.4629(19) . ?
C25 C26 1.4006(19) . ?
C25 C30 1.4256(18) . ?
C26 C27 1.378(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.3957(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.4168(18) . ?
C32 O1 1.4271(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O2 1.4196(18) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O3 1.412(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O4 1.4303(17) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O5 1.2008(16) . ?
C36 O6 1.3321(16) . ?
C37 O6 1.4415(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O7 1.1999(17) . ?
C38 O8 1.3311(16) . ?
C39 O8 1.4497(17) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
C18 C1 C2 119.92(11) . . ?
C18 C1 C30 119.85(11) . . ?
C2 C1 C30 120.17(11) . . ?
C15 C2 C1 120.02(11) . . ?
C15 C2 C3 119.22(11) . . ?
C1 C2 C3 120.69(11) . . ?
C4 C3 C8 120.67(11) . . ?
C4 C3 C2 119.01(12) . . ?
C8 C3 C2 120.12(11) . . ?
C5 C4 C3 118.38(12) . . ?
C5 C4 C29 121.78(12) . . ?
C3 C4 C29 119.83(11) . . ?
C6 C5 C4 120.83(12) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 121.04(12) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.62(13) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 118.12(12) . . ?
C7 C8 C9 123.80(12) . . ?
C3 C8 C9 118.08(11) . . ?
C14 C9 C10 116.63(12) . . ?
C14 C9 C8 119.44(12) . . ?
C10 C9 C8 123.69(12) . . ?
O1 C10 C11 121.82(12) . . ?
O1 C10 C9 116.63(12) . . ?
C11 C10 C9 121.52(12) . . ?
C10 C11 C12 120.29(13) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
O2 C12 C13 124.69(12) . . ?
O2 C12 C11 114.95(12) . . ?
C13 C12 C11 120.32(12) . . ?
C12 C13 C14 119.80(12) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 121.37(12) . . ?
C9 C14 C15 119.37(11) . . ?
C13 C14 C15 118.87(12) . . ?
C2 C15 C16 117.86(12) . . ?
C2 C15 C14 118.95(11) . . ?
C16 C15 C14 123.13(11) . . ?
C17 C16 C15 120.14(11) . . ?
C17 C16 C36 119.36(11) . . ?
C15 C16 C36 119.87(11) . . ?
C16 C17 C18 120.58(12) . . ?
C16 C17 C38 117.28(11) . . ?
C18 C17 C38 120.91(12) . . ?
C1 C18 C17 117.57(11) . . ?
C1 C18 C19 118.83(11) . . ?
C17 C18 C19 123.60(11) . . ?
C20 C19 C24 121.16(12) . . ?
C20 C19 C18 119.21(12) . . ?
C24 C19 C18 119.42(11) . . ?
C21 C20 C19 119.80(13) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
O3 C21 C20 124.48(13) . . ?
O3 C21 C22 114.63(12) . . ?
C20 C21 C22 120.88(13) . . ?
C23 C22 C21 120.03(13) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
O4 C23 C22 121.21(12) . . ?
O4 C23 C24 117.08(12) . . ?
C22 C23 C24 121.70(13) . . ?
C19 C24 C23 116.42(12) . . ?
C19 C24 C25 119.78(12) . . ?
C23 C24 C25 123.64(12) . . ?
C26 C25 C30 117.57(12) . . ?
C26 C25 C24 124.12(12) . . ?
C30 C25 C24 118.31(11) . . ?
C27 C26 C25 121.29(13) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 121.01(13) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.51(13) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 118.83(12) . . ?
C28 C29 C4 120.87(12) . . ?
C30 C29 C4 120.27(11) . . ?
C29 C30 C25 120.52(11) . . ?
C29 C30 C1 119.04(11) . . ?
C25 C30 C1 120.19(11) . . ?
O1 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 H33A 109.5 . . ?
O2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C36 O6 123.18(13) . . ?
O5 C36 C16 127.03(13) . . ?
O6 C36 C16 109.77(11) . . ?
O6 C37 H37A 109.5 . . ?
O6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C38 O8 124.04(12) . . ?
O7 C38 C17 121.81(12) . . ?
O8 C38 C17 114.12(11) . . ?
O8 C39 H39A 109.5 . . ?
O8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C10 O1 C32 118.06(11) . . ?
C12 O2 C33 117.00(11) . . ?
C21 O3 C34 117.39(12) . . ?
C23 O4 C35 117.94(11) . . ?
C36 O6 C37 115.86(11) . . ?
C38 O8 C39 115.06(11) . . ?

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
C18 C1 C2 C15 0.91(18) . . . . ?
C30 C1 C2 C15 -176.27(12) . . . . ?
C18 C1 C2 C3 177.78(12) . . . . ?
C30 C1 C2 C3 0.60(18) . . . . ?
C15 C2 C3 C4 168.11(12) . . . . ?
C1 C2 C3 C4 -8.79(18) . . . . ?
C15 C2 C3 C8 -6.74(18) . . . . ?
C1 C2 C3 C8 176.37(12) . . . . ?
C8 C3 C4 C5 4.80(19) . . . . ?
C2 C3 C4 C5 -170.01(12) . . . . ?
C8 C3 C4 C29 -176.07(12) . . . . ?
C2 C3 C4 C29 9.12(18) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C29 C4 C5 C6 -179.04(13) . . . . ?
C4 C5 C6 C7 -2.8(2) . . . . ?
C5 C6 C7 C8 0.6(2) . . . . ?
C6 C7 C8 C3 4.1(2) . . . . ?
C6 C7 C8 C9 -175.17(13) . . . . ?
C4 C3 C8 C7 -6.87(18) . . . . ?
C2 C3 C8 C7 167.88(12) . . . . ?
C4 C3 C8 C9 172.48(12) . . . . ?
C2 C3 C8 C9 -12.77(18) . . . . ?
C7 C8 C9 C14 -163.05(13) . . . . ?
C3 C8 C9 C14 17.65(18) . . . . ?
C7 C8 C9 C10 22.9(2) . . . . ?
C3 C8 C9 C10 -156.42(12) . . . . ?
C14 C9 C10 O1 -175.80(11) . . . . ?
C8 C9 C10 O1 -1.59(19) . . . . ?
C14 C9 C10 C11 2.12(19) . . . . ?
C8 C9 C10 C11 176.34(13) . . . . ?
O1 C10 C11 C12 177.52(12) . . . . ?
C9 C10 C11 C12 -0.3(2) . . . . ?
C10 C11 C12 O2 -179.96(12) . . . . ?
C10 C11 C12 C13 -2.2(2) . . . . ?
O2 C12 C13 C14 -179.71(12) . . . . ?
C11 C12 C13 C14 2.8(2) . . . . ?
C10 C9 C14 C13 -1.54(19) . . . . ?
C8 C9 C14 C13 -176.01(12) . . . . ?
C10 C9 C14 C15 171.23(12) . . . . ?
C8 C9 C14 C15 -3.25(18) . . . . ?
C12 C13 C14 C9 -0.9(2) . . . . ?
C12 C13 C14 C15 -173.67(12) . . . . ?
C1 C2 C15 C16 15.74(18) . . . . ?
C3 C2 C15 C16 -161.18(12) . . . . ?
C1 C2 C15 C14 -161.65(12) . . . . ?
C3 C2 C15 C14 21.43(18) . . . . ?
C9 C14 C15 C2 -16.45(18) . . . . ?
C13 C14 C15 C2 156.49(12) . . . . ?
C9 C14 C15 C16 166.30(12) . . . . ?
C13 C14 C15 C16 -20.75(19) . . . . ?
C2 C15 C16 C17 -17.42(18) . . . . ?
C14 C15 C16 C17 159.85(12) . . . . ?
C2 C15 C16 C36 153.42(12) . . . . ?
C14 C15 C16 C36 -29.31(19) . . . . ?
C15 C16 C17 C18 2.39(19) . . . . ?
C36 C16 C17 C18 -168.49(12) . . . . ?
C15 C16 C17 C38 169.83(12) . . . . ?
C36 C16 C17 C38 -1.05(18) . . . . ?
C2 C1 C18 C17 -15.82(18) . . . . ?
C30 C1 C18 C17 161.37(12) . . . . ?
C2 C1 C18 C19 164.43(12) . . . . ?
C30 C1 C18 C19 -18.38(18) . . . . ?
C16 C17 C18 C1 14.27(18) . . . . ?
C38 C17 C18 C1 -152.71(12) . . . . ?
C16 C17 C18 C19 -166.00(12) . . . . ?
C38 C17 C18 C19 27.02(19) . . . . ?
C1 C18 C19 C20 -158.49(12) . . . . ?
C17 C18 C19 C20 21.77(19) . . . . ?
C1 C18 C19 C24 16.24(18) . . . . ?
C17 C18 C19 C24 -163.49(12) . . . . ?
C24 C19 C20 C21 1.5(2) . . . . ?
C18 C19 C20 C21 176.17(12) . . . . ?
C19 C20 C21 O3 179.95(13) . . . . ?
C19 C20 C21 C22 -1.4(2) . . . . ?
O3 C21 C22 C23 179.44(13) . . . . ?
C20 C21 C22 C23 0.7(2) . . . . ?
C21 C22 C23 O4 -178.69(13) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C20 C19 C24 C23 -0.90(19) . . . . ?
C18 C19 C24 C23 -175.52(12) . . . . ?
C20 C19 C24 C25 174.61(12) . . . . ?
C18 C19 C24 C25 -0.02(19) . . . . ?
O4 C23 C24 C19 178.87(12) . . . . ?
C22 C23 C24 C19 0.2(2) . . . . ?
O4 C23 C24 C25 3.6(2) . . . . ?
C22 C23 C24 C25 -175.16(13) . . . . ?
C19 C24 C25 C26 166.77(13) . . . . ?
C23 C24 C25 C26 -18.1(2) . . . . ?
C19 C24 C25 C30 -13.86(19) . . . . ?
C23 C24 C25 C30 161.30(13) . . . . ?
C30 C25 C26 C27 -4.0(2) . . . . ?
C24 C25 C26 C27 175.33(14) . . . . ?
C25 C26 C27 C28 -0.5(2) . . . . ?
C26 C27 C28 C29 3.6(2) . . . . ?
C27 C28 C29 C30 -2.1(2) . . . . ?
C27 C28 C29 C4 176.44(13) . . . . ?
C5 C4 C29 C28 -0.8(2) . . . . ?
C3 C4 C29 C28 -179.91(12) . . . . ?
C5 C4 C29 C30 177.71(12) . . . . ?
C3 C4 C29 C30 -1.39(19) . . . . ?
C28 C29 C30 C25 -2.52(19) . . . . ?
C4 C29 C30 C25 178.93(12) . . . . ?
C28 C29 C30 C1 171.77(12) . . . . ?
C4 C29 C30 C1 -6.78(18) . . . . ?
C26 C25 C30 C29 5.49(19) . . . . ?
C24 C25 C30 C29 -173.91(12) . . . . ?
C26 C25 C30 C1 -168.73(12) . . . . ?
C24 C25 C30 C1 11.86(18) . . . . ?
C18 C1 C30 C29 -170.00(12) . . . . ?
C2 C1 C30 C29 7.18(18) . . . . ?
C18 C1 C30 C25 4.31(18) . . . . ?
C2 C1 C30 C25 -178.51(12) . . . . ?
C17 C16 C36 O5 -56.5(2) . . . . ?
C15 C16 C36 O5 132.58(16) . . . . ?
C17 C16 C36 O6 121.85(13) . . . . ?
C15 C16 C36 O6 -49.05(16) . . . . ?
C16 C17 C38 O7 -97.78(16) . . . . ?
C18 C17 C38 O7 69.61(18) . . . . ?
C16 C17 C38 O8 80.15(15) . . . . ?
C18 C17 C38 O8 -112.45(14) . . . . ?
C11 C10 O1 C32 -3.59(19) . . . . ?
C9 C10 O1 C32 174.33(12) . . . . ?
C13 C12 O2 C33 3.9(2) . . . . ?
C11 C12 O2 C33 -178.50(12) . . . . ?
C20 C21 O3 C34 -13.7(2) . . . . ?
C22 C21 O3 C34 167.60(14) . . . . ?
C22 C23 O4 C35 -1.1(2) . . . . ?
C24 C23 O4 C35 -179.86(13) . . . . ?
O5 C36 O6 C37 -5.6(2) . . . . ?
C16 C36 O6 C37 175.97(12) . . . . ?
O7 C38 O8 C39 7.6(2) . . . . ?
C17 C38 O8 C39 -170.27(12) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR 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_RM22
_database_code_depnum_ccdc_archive 'CCDC 1895042'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Centre de Diffractom?trie X (CDIFX) Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H35 O6 P S, C H2 Cl2'
_chemical_formula_sum            'C45 H37 Cl2 O6 P S'
_chemical_formula_weight         807.67
_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                   12.2704(11)
_cell_length_b                   12.9162(10)
_cell_length_c                   14.0637(11)
_cell_angle_alpha                105.461(3)
_cell_angle_beta                 91.247(3)
_cell_angle_gamma                115.181(3)
_cell_volume                     1920.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             840
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.316
_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  0.899
_exptl_absorpt_correction_T_max  0.984

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_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_reflns_av_r_equivalents  0.0733
_diffrn_reflns_av_uneti/neti     0.0498
_diffrn_reflns_number            43243
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.035
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             8789
_reflns_number_gt                6557
_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); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                           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)+(0.0561P)²+1.9201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8789
_refine_ls_number_parameters     501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.074

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



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

#----------------------------------------------------------------------------#
#              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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
P1 P 0.72360(5) 0.23256(5) 0.20090(4) 0.01108(13) Uani 1 1 d . . . . .
S1 S 0.72231(6) 0.23479(5) 0.06356(4) 0.01841(14) Uani 1 1 d . . . . .
C1 C 0.8738(2) 0.3163(2) 0.27672(17) 0.0142(5) Uani 1 1 d . . . . .
C2 C 0.8979(2) 0.3299(2) 0.37819(18) 0.0177(5) Uani 1 1 d . . . . .
H2 H 0.832304 0.299228 0.413483 0.021 Uiso 1 1 calc R U . . .
C3 C 1.0169(2) 0.3876(2) 0.42761(19) 0.0215(5) Uani 1 1 d . . . . .
H3 H 1.032464 0.395129 0.496193 0.026 Uiso 1 1 calc R U . . .
C4 C 1.1128(2) 0.4343(3) 0.3773(2) 0.0298(6) Uani 1 1 d . . . . .
H4 H 1.194187 0.474234 0.411444 0.036 Uiso 1 1 calc R U . . .
C5 C 1.0905(2) 0.4228(3) 0.2777(2) 0.0343(7) Uani 1 1 d . . . . .
H5 H 1.156621 0.455908 0.243568 0.041 Uiso 1 1 calc R U . . .
C6 C 0.9722(2) 0.3634(2) 0.2269(2) 0.0253(6) Uani 1 1 d . . . . .
H6 H 0.957781 0.354661 0.157895 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6021(2) 0.2611(2) 0.26357(16) 0.0115(4) Uani 1 1 d . . . . .
C12 C 0.6247(2) 0.3882(2) 0.27021(16) 0.0127(4) Uani 1 1 d . . . . .
C13 C 0.7274(2) 0.4851(2) 0.33329(17) 0.0168(5) Uani 1 1 d . . . . .
H13 H 0.772924 0.471975 0.380327 0.020 Uiso 1 1 calc R U . . .
C14 C 0.7630(2) 0.6001(2) 0.32740(18) 0.0194(5) Uani 1 1 d . . . . .
C15 C 0.6978(2) 0.6229(2) 0.25967(18) 0.0190(5) Uani 1 1 d . . . . .
H15 H 0.722967 0.701727 0.255391 0.023 Uiso 1 1 calc R U . . .
C16 C 0.5945(2) 0.5256(2) 0.19846(17) 0.0158(5) Uani 1 1 d . . . . .
C17 C 0.5577(2) 0.4098(2) 0.20358(16) 0.0138(5) Uani 1 1 d . . . . .
H17 H 0.486587 0.345210 0.161454 0.017 Uiso 1 1 calc R U . . .
O18 O 0.86615(18) 0.68764(16) 0.39079(15) 0.0315(5) Uani 1 1 d . . . . .
C19 C 0.9246(3) 0.8007(2) 0.3725(3) 0.0360(7) Uani 1 1 d . . . . .
H19A H 0.936583 0.787889 0.302398 0.054 Uiso 1 1 calc R U . . .
H19B H 1.003824 0.849379 0.415702 0.054 Uiso 1 1 calc R U . . .
H19C H 0.873565 0.842555 0.386727 0.054 Uiso 1 1 calc R U . . .
O20 O 0.52238(17) 0.53550(15) 0.12934(13) 0.0214(4) Uani 1 1 d . . . . .
C21 C 0.5624(3) 0.6493(2) 0.1121(2) 0.0302(6) Uani 1 1 d . . . . .
H21A H 0.560381 0.708084 0.171902 0.045 Uiso 1 1 calc R U . . .
H21B H 0.508420 0.641640 0.055545 0.045 Uiso 1 1 calc R U . . .
H21C H 0.645885 0.676339 0.097049 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4895(2) 0.15533(19) 0.18867(16) 0.0111(4) Uani 1 1 d . . . . .
H22 H 0.486165 0.178336 0.126564 0.013 Uiso 1 1 calc R U . . .
C23 C 0.3701(2) 0.1346(2) 0.22713(16) 0.0137(5) Uani 1 1 d . . . . .
O24 O 0.35566(15) 0.21466(15) 0.28514(12) 0.0188(4) Uani 1 1 d . . . . .
C25 C 0.2687(2) 0.0114(2) 0.18995(17) 0.0170(5) Uani 1 1 d . . . . .
H25 H 0.186972 0.000398 0.182610 0.020 Uiso 1 1 calc R U . . .
C31 C 0.6428(2) 0.08070(19) 0.21831(16) 0.0106(4) Uani 1 1 d . . . . .
C32 C 0.7132(2) 0.01089(19) 0.17756(16) 0.0118(4) Uani 1 1 d . . . . .
C33 C 0.8245(2) 0.0413(2) 0.23336(17) 0.0144(5) Uani 1 1 d . . . . .
H33 H 0.848102 0.095157 0.299377 0.017 Uiso 1 1 calc R U . . .
C34 C 0.8994(2) -0.0075(2) 0.19186(18) 0.0167(5) Uani 1 1 d . . . . .
C35 C 0.8685(2) -0.0850(2) 0.09400(18) 0.0180(5) Uani 1 1 d . . . . .
H35 H 0.921522 -0.116831 0.065653 0.022 Uiso 1 1 calc R U . . .
C36 C 0.7592(2) -0.1136(2) 0.03997(17) 0.0155(5) Uani 1 1 d . . . . .
C37 C 0.6803(2) -0.0679(2) 0.08132(17) 0.0138(5) Uani 1 1 d . . . . .
H37 H 0.604136 -0.090836 0.043525 0.017 Uiso 1 1 calc R U . . .
O38 O 1.00903(16) 0.01562(17) 0.24103(13) 0.0242(4) Uani 1 1 d . . . . .
C39 C 1.0510(3) 0.1037(3) 0.3377(2) 0.0324(7) Uani 1 1 d . . . . .
H39A H 1.056149 0.179762 0.332320 0.049 Uiso 1 1 calc R U . . .
H39B H 1.131719 0.115856 0.363555 0.049 Uiso 1 1 calc R U . . .
H39C H 0.993775 0.075879 0.383233 0.049 Uiso 1 1 calc R U . . .
O40 O 0.71820(16) -0.18830(16) -0.05675(12) 0.0218(4) Uani 1 1 d . . . . .
C41 C 0.7953(3) -0.2375(3) -0.1043(2) 0.0296(6) Uani 1 1 d . . . . .
H41A H 0.873520 -0.171999 -0.106274 0.044 Uiso 1 1 calc R U . . .
H41B H 0.755837 -0.288336 -0.172617 0.044 Uiso 1 1 calc R U . . .
H41C H 0.809103 -0.285756 -0.066669 0.044 Uiso 1 1 calc R U . . .
C42 C 0.51522(19) 0.04260(19) 0.16010(16) 0.0109(4) Uani 1 1 d . . . . .
H42 H 0.522271 0.023930 0.087438 0.013 Uiso 1 1 calc R U . . .
C43 C 0.4171(2) -0.0706(2) 0.17481(16) 0.0130(5) Uani 1 1 d . . . . .
O44 O 0.43870(15) -0.14872(14) 0.18985(12) 0.0182(4) Uani 1 1 d . . . . .
C45 C 0.2907(2) -0.0840(2) 0.16674(17) 0.0159(5) Uani 1 1 d . . . . .
H45 H 0.224238 -0.162156 0.144566 0.019 Uiso 1 1 calc R U . . .
C51 C 0.61035(19) 0.21916(19) 0.35404(16) 0.0107(4) Uani 1 1 d . . . . .
C52 C 0.5988(2) 0.2717(2) 0.45493(16) 0.0122(4) Uani 1 1 d . . . . .
C53 C 0.5557(2) 0.3597(2) 0.48025(17) 0.0154(5) Uani 1 1 d . . . . .
H53 H 0.529804 0.383392 0.429084 0.019 Uiso 1 1 calc R U . . .
C54 C 0.5507(2) 0.4112(2) 0.57816(18) 0.0179(5) Uani 1 1 d . . . . .
H54 H 0.520067 0.468986 0.594120 0.022 Uiso 1 1 calc R U . . .
C55 C 0.5908(2) 0.3786(2) 0.65443(17) 0.0163(5) Uani 1 1 d . . . . .
H55 H 0.591709 0.417672 0.722242 0.020 Uiso 1 1 calc R U . . .
C56 C 0.6288(2) 0.2906(2) 0.63140(17) 0.0146(5) Uani 1 1 d . . . . .
H56 H 0.654116 0.268134 0.683696 0.018 Uiso 1 1 calc R U . . .
C57 C 0.6310(2) 0.23243(19) 0.53134(16) 0.0117(4) Uani 1 1 d . . . . .
C58 C 0.6555(2) 0.1284(2) 0.50467(16) 0.0115(4) Uani 1 1 d . . . . .
C59 C 0.6816(2) 0.0816(2) 0.57751(17) 0.0172(5) Uani 1 1 d . . . . .
H59 H 0.693843 0.124952 0.646184 0.021 Uiso 1 1 calc R U . . .
C60 C 0.6897(2) -0.0250(2) 0.55150(18) 0.0196(5) Uani 1 1 d . . . . .
H60 H 0.708539 -0.053839 0.601924 0.024 Uiso 1 1 calc R U . . .
C61 C 0.6702(2) -0.0908(2) 0.45127(18) 0.0170(5) Uani 1 1 d . . . . .
H61 H 0.671756 -0.166390 0.433595 0.020 Uiso 1 1 calc R U . . .
C62 C 0.6488(2) -0.0467(2) 0.37787(17) 0.0137(5) Uani 1 1 d . . . . .
H62 H 0.636020 -0.091969 0.309691 0.016 Uiso 1 1 calc R U . . .
C63 C 0.64550(19) 0.06514(19) 0.40270(16) 0.0109(4) Uani 1 1 d . . . . .
C64 C 0.63180(19) 0.11907(19) 0.32875(16) 0.0111(4) Uani 1 1 d . . . . .
C101 C 0.8534(5) 0.5265(4) 0.0570(3) 0.0830(17) Uani 0.750(4) 1 d . . P A 1
H10A H 0.789058 0.530519 0.096931 0.100 Uiso 0.750(4) 1 calc R U P A 1
H10B H 0.887301 0.478798 0.080237 0.100 Uiso 0.750(4) 1 calc R U P A 1
Cl1A Cl 0.96753(19) 0.67001(18) 0.07478(19) 0.0715(4) Uani 0.750(4) 1 d . . P A
1
Cl2A Cl 0.7891(2) 0.45519(17) -0.07111(17) 0.0715(4) Uani 0.750(4) 1 d . . P A
1
C201 C 0.8534(5) 0.5265(4) 0.0570(3) 0.0830(17) Uani 0.250(4) 1 d . . P A 2
H20A H 0.806536 0.510741 0.112226 0.100 Uiso 0.250(4) 1 calc R U P A 2
H20B H 0.890532 0.470434 0.043584 0.100 Uiso 0.250(4) 1 calc R U P A 2
Cl1B Cl 0.9676(6) 0.6599(6) 0.1053(6) 0.0715(4) Uani 0.250(4) 1 d . . P A 2
Cl2B Cl 0.7485(6) 0.4775(5) -0.0430(5) 0.0715(4) Uani 0.250(4) 1 d . . P A 2



#----------------------------------------------------------------------------#
#                             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
P1 C1 1.818(2) . ?
P1 C11 1.867(2) . ?
P1 C31 1.871(2) . ?
P1 S1 1.9392(8) . ?
C1 C6 1.399(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C12 1.520(3) . ?
C11 C51 1.527(3) . ?
C11 C22 1.565(3) . ?
C12 C17 1.390(3) . ?
C12 C13 1.400(3) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 O18 1.368(3) . ?
C14 C15 1.396(4) . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 O20 1.367(3) . ?
C16 C17 1.390(3) . ?
C17 H17 0.9500 . ?
O18 C19 1.425(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O20 C21 1.429(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.513(3) . ?
C22 C42 1.570(3) . ?
C22 H22 1.0000 . ?
C23 O24 1.216(3) . ?
C23 C25 1.482(3) . ?
C25 C45 1.330(3) . ?
C25 H25 0.9500 . ?
C31 C32 1.516(3) . ?
C31 C64 1.527(3) . ?
C31 C42 1.561(3) . ?
C32 C37 1.387(3) . ?
C32 C33 1.403(3) . ?
C33 C34 1.379(3) . ?
C33 H33 0.9500 . ?
C34 O38 1.373(3) . ?
C34 C35 1.400(3) . ?
C35 C36 1.378(3) . ?
C35 H35 0.9500 . ?
C36 O40 1.375(3) . ?
C36 C37 1.397(3) . ?
C37 H37 0.9500 . ?
O38 C39 1.433(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O40 C41 1.435(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.518(3) . ?
C42 H42 1.0000 . ?
C43 O44 1.213(3) . ?
C43 C45 1.483(3) . ?
C45 H45 0.9500 . ?
C51 C64 1.384(3) . ?
C51 C52 1.439(3) . ?
C52 C53 1.415(3) . ?
C52 C57 1.419(3) . ?
C53 C54 1.375(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.401(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.369(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.415(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.455(3) . ?
C58 C59 1.413(3) . ?
C58 C63 1.422(3) . ?
C59 C60 1.374(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.393(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.374(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.411(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.440(3) . ?
C101 Cl1A 1.728(4) . ?
C101 Cl2A 1.775(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C201 Cl1B 1.635(8) . ?
C201 Cl2B 1.669(8) . ?
C201 H20A 0.9900 . ?
C201 H20B 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
C1 P1 C11 113.82(10) . . ?
C1 P1 C31 110.55(10) . . ?
C11 P1 C31 84.30(10) . . ?
C1 P1 S1 114.21(8) . . ?
C11 P1 S1 114.94(7) . . ?
C31 P1 S1 115.60(7) . . ?
C6 C1 C2 118.5(2) . . ?
C6 C1 P1 116.42(18) . . ?
C2 C1 P1 124.95(18) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C12 C11 C51 124.07(18) . . ?
C12 C11 C22 117.37(18) . . ?
C51 C11 C22 105.75(17) . . ?
C12 C11 P1 107.95(15) . . ?
C51 C11 P1 99.16(14) . . ?
C22 C11 P1 97.78(14) . . ?
C17 C12 C13 118.9(2) . . ?
C17 C12 C11 121.2(2) . . ?
C13 C12 C11 119.0(2) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
O18 C14 C13 115.4(2) . . ?
O18 C14 C15 123.1(2) . . ?
C13 C14 C15 121.4(2) . . ?
C16 C15 C14 117.6(2) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
O20 C16 C17 114.8(2) . . ?
O20 C16 C15 123.6(2) . . ?
C17 C16 C15 121.6(2) . . ?
C16 C17 C12 120.1(2) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C14 O18 C19 118.2(2) . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 O20 C21 117.8(2) . . ?
O20 C21 H21A 109.5 . . ?
O20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C11 112.78(18) . . ?
C23 C22 C42 114.80(18) . . ?
C11 C22 C42 107.60(17) . . ?
C23 C22 H22 107.1 . . ?
C11 C22 H22 107.1 . . ?
C42 C22 H22 107.1 . . ?
O24 C23 C25 120.5(2) . . ?
O24 C23 C22 122.4(2) . . ?
C25 C23 C22 117.15(19) . . ?
C45 C25 C23 120.8(2) . . ?
C45 C25 H25 119.6 . . ?
C23 C25 H25 119.6 . . ?
C32 C31 C64 123.24(19) . . ?
C32 C31 C42 118.67(18) . . ?
C64 C31 C42 105.60(17) . . ?
C32 C31 P1 107.52(15) . . ?
C64 C31 P1 99.11(14) . . ?
C42 C31 P1 97.84(14) . . ?
C37 C32 C33 119.3(2) . . ?
C37 C32 C31 121.7(2) . . ?
C33 C32 C31 118.26(19) . . ?
C34 C33 C32 119.6(2) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
O38 C34 C33 123.8(2) . . ?
O38 C34 C35 114.6(2) . . ?
C33 C34 C35 121.6(2) . . ?
C36 C35 C34 118.1(2) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
O40 C36 C35 123.9(2) . . ?
O40 C36 C37 114.7(2) . . ?
C35 C36 C37 121.3(2) . . ?
C32 C37 C36 120.0(2) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C34 O38 C39 116.89(19) . . ?
O38 C39 H39A 109.5 . . ?
O38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 O40 C41 117.73(19) . . ?
O40 C41 H41A 109.5 . . ?
O40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C31 112.40(18) . . ?
C43 C42 C22 115.53(18) . . ?
C31 C42 C22 107.34(17) . . ?
C43 C42 H42 107.0 . . ?
C31 C42 H42 107.0 . . ?
C22 C42 H42 107.0 . . ?
O44 C43 C45 120.8(2) . . ?
O44 C43 C42 122.5(2) . . ?
C45 C43 C42 116.71(19) . . ?
C25 C45 C43 121.3(2) . . ?
C25 C45 H45 119.4 . . ?
C43 C45 H45 119.4 . . ?
C64 C51 C52 121.1(2) . . ?
C64 C51 C11 111.40(19) . . ?
C52 C51 C11 127.47(19) . . ?
C53 C52 C57 119.1(2) . . ?
C53 C52 C51 122.6(2) . . ?
C57 C52 C51 118.3(2) . . ?
C54 C53 C52 120.7(2) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.1(2) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 120.1(2) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 121.4(2) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C56 C57 C52 118.3(2) . . ?
C56 C57 C58 121.9(2) . . ?
C52 C57 C58 119.61(19) . . ?
C59 C58 C63 117.6(2) . . ?
C59 C58 C57 121.9(2) . . ?
C63 C58 C57 120.37(19) . . ?
C60 C59 C58 121.7(2) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C59 C60 C61 120.1(2) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 120.2(2) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 120.7(2) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C62 C63 C58 119.4(2) . . ?
C62 C63 C64 122.8(2) . . ?
C58 C63 C64 117.7(2) . . ?
C51 C64 C63 121.2(2) . . ?
C51 C64 C31 111.82(19) . . ?
C63 C64 C31 126.9(2) . . ?
Cl1A C101 Cl2A 110.7(3) . . ?
Cl1A C101 H10A 109.5 . . ?
Cl2A C101 H10A 109.5 . . ?
Cl1A C101 H10B 109.5 . . ?
Cl2A C101 H10B 109.5 . . ?
H10A C101 H10B 108.1 . . ?
Cl1B C201 Cl2B 128.7(4) . . ?
Cl1B C201 H20A 105.1 . . ?
Cl2B C201 H20A 105.1 . . ?
Cl1B C201 H20B 105.1 . . ?
Cl2B C201 H20B 105.1 . . ?
H20A C201 H20B 105.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 P1 C1 C6 -140.30(19) . . . . ?
C31 P1 C1 C6 126.9(2) . . . . ?
S1 P1 C1 C6 -5.6(2) . . . . ?
C11 P1 C1 C2 44.0(2) . . . . ?
C31 P1 C1 C2 -48.8(2) . . . . ?
S1 P1 C1 C2 178.78(18) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
P1 C1 C2 C3 174.92(19) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
P1 C1 C6 C5 -176.5(2) . . . . ?
C1 P1 C11 C12 70.28(17) . . . . ?
C31 P1 C11 C12 -179.76(16) . . . . ?
S1 P1 C11 C12 -64.13(16) . . . . ?
C1 P1 C11 C51 -60.16(16) . . . . ?
C31 P1 C11 C51 49.80(14) . . . . ?
S1 P1 C11 C51 165.43(11) . . . . ?
C1 P1 C11 C22 -167.59(13) . . . . ?
C31 P1 C11 C22 -57.62(14) . . . . ?
S1 P1 C11 C22 58.00(14) . . . . ?
C51 C11 C12 C17 -144.0(2) . . . . ?
C22 C11 C12 C17 -8.1(3) . . . . ?
P1 C11 C12 C17 101.1(2) . . . . ?
C51 C11 C12 C13 46.7(3) . . . . ?
C22 C11 C12 C13 -177.4(2) . . . . ?
P1 C11 C12 C13 -68.2(2) . . . . ?
C17 C12 C13 C14 -1.5(3) . . . . ?
C11 C12 C13 C14 168.0(2) . . . . ?
C12 C13 C14 O18 -178.5(2) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
O18 C14 C15 C16 179.5(2) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 O20 179.7(2) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
O20 C16 C17 C12 179.2(2) . . . . ?
C15 C16 C17 C12 -0.5(3) . . . . ?
C13 C12 C17 C16 1.6(3) . . . . ?
C11 C12 C17 C16 -167.7(2) . . . . ?
C13 C14 O18 C19 164.8(2) . . . . ?
C15 C14 O18 C19 -14.1(4) . . . . ?
C17 C16 O20 C21 -173.1(2) . . . . ?
C15 C16 O20 C21 6.6(3) . . . . ?
C12 C11 C22 C23 -76.5(2) . . . . ?
C51 C11 C22 C23 66.7(2) . . . . ?
P1 C11 C22 C23 168.57(15) . . . . ?
C12 C11 C22 C42 155.83(18) . . . . ?
C51 C11 C22 C42 -60.9(2) . . . . ?
P1 C11 C22 C42 40.94(17) . . . . ?
C11 C22 C23 O24 28.0(3) . . . . ?
C42 C22 C23 O24 151.7(2) . . . . ?
C11 C22 C23 C25 -152.90(19) . . . . ?
C42 C22 C23 C25 -29.2(3) . . . . ?
O24 C23 C25 C45 -149.1(2) . . . . ?
C22 C23 C25 C45 31.7(3) . . . . ?
C1 P1 C31 C32 -65.24(17) . . . . ?
C11 P1 C31 C32 -178.57(16) . . . . ?
S1 P1 C31 C32 66.47(15) . . . . ?
C1 P1 C31 C64 64.03(16) . . . . ?
C11 P1 C31 C64 -49.30(14) . . . . ?
S1 P1 C31 C64 -164.27(11) . . . . ?
C1 P1 C31 C42 171.31(13) . . . . ?
C11 P1 C31 C42 57.98(14) . . . . ?
S1 P1 C31 C42 -56.99(14) . . . . ?
C64 C31 C32 C37 150.1(2) . . . . ?
C42 C31 C32 C37 13.6(3) . . . . ?
P1 C31 C32 C37 -96.0(2) . . . . ?
C64 C31 C32 C33 -39.9(3) . . . . ?
C42 C31 C32 C33 -176.37(19) . . . . ?
P1 C31 C32 C33 74.0(2) . . . . ?
C37 C32 C33 C34 0.0(3) . . . . ?
C31 C32 C33 C34 -170.3(2) . . . . ?
C32 C33 C34 O38 -179.1(2) . . . . ?
C32 C33 C34 C35 1.5(4) . . . . ?
O38 C34 C35 C36 179.3(2) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C34 C35 C36 O40 179.9(2) . . . . ?
C34 C35 C36 C37 -0.5(4) . . . . ?
C33 C32 C37 C36 -1.7(3) . . . . ?
C31 C32 C37 C36 168.2(2) . . . . ?
O40 C36 C37 C32 -178.3(2) . . . . ?
C35 C36 C37 C32 2.0(3) . . . . ?
C33 C34 O38 C39 -5.6(4) . . . . ?
C35 C34 O38 C39 173.8(2) . . . . ?
C35 C36 O40 C41 -1.0(3) . . . . ?
C37 C36 O40 C41 179.3(2) . . . . ?
C32 C31 C42 C43 75.6(2) . . . . ?
C64 C31 C42 C43 -67.6(2) . . . . ?
P1 C31 C42 C43 -169.42(15) . . . . ?
C32 C31 C42 C22 -156.25(18) . . . . ?
C64 C31 C42 C22 60.5(2) . . . . ?
P1 C31 C42 C22 -41.31(17) . . . . ?
C23 C22 C42 C43 0.1(3) . . . . ?
C11 C22 C42 C43 126.58(19) . . . . ?
C23 C22 C42 C31 -126.13(19) . . . . ?
C11 C22 C42 C31 0.3(2) . . . . ?
C31 C42 C43 O44 -30.2(3) . . . . ?
C22 C42 C43 O44 -153.8(2) . . . . ?
C31 C42 C43 C45 151.73(19) . . . . ?
C22 C42 C43 C45 28.1(3) . . . . ?
C23 C25 C45 C43 -1.5(3) . . . . ?
O44 C43 C45 C25 152.8(2) . . . . ?
C42 C43 C45 C25 -29.1(3) . . . . ?
C12 C11 C51 C64 -157.1(2) . . . . ?
C22 C11 C51 C64 62.8(2) . . . . ?
P1 C11 C51 C64 -38.0(2) . . . . ?
C12 C11 C51 C52 22.7(3) . . . . ?
C22 C11 C51 C52 -117.4(2) . . . . ?
P1 C11 C51 C52 141.8(2) . . . . ?
C64 C51 C52 C53 -168.4(2) . . . . ?
C11 C51 C52 C53 11.8(3) . . . . ?
C64 C51 C52 C57 11.0(3) . . . . ?
C11 C51 C52 C57 -168.8(2) . . . . ?
C57 C52 C53 C54 3.3(3) . . . . ?
C51 C52 C53 C54 -177.3(2) . . . . ?
C52 C53 C54 C55 1.2(4) . . . . ?
C53 C54 C55 C56 -3.6(4) . . . . ?
C54 C55 C56 C57 1.3(4) . . . . ?
C55 C56 C57 C52 3.2(3) . . . . ?
C55 C56 C57 C58 -171.7(2) . . . . ?
C53 C52 C57 C56 -5.4(3) . . . . ?
C51 C52 C57 C56 175.2(2) . . . . ?
C53 C52 C57 C58 169.6(2) . . . . ?
C51 C52 C57 C58 -9.8(3) . . . . ?
C56 C57 C58 C59 -1.8(3) . . . . ?
C52 C57 C58 C59 -176.6(2) . . . . ?
C56 C57 C58 C63 173.9(2) . . . . ?
C52 C57 C58 C63 -0.9(3) . . . . ?
C63 C58 C59 C60 -4.0(3) . . . . ?
C57 C58 C59 C60 171.8(2) . . . . ?
C58 C59 C60 C61 -0.9(4) . . . . ?
C59 C60 C61 C62 3.2(4) . . . . ?
C60 C61 C62 C63 -0.3(4) . . . . ?
C61 C62 C63 C58 -4.7(3) . . . . ?
C61 C62 C63 C64 175.6(2) . . . . ?
C59 C58 C63 C62 6.7(3) . . . . ?
C57 C58 C63 C62 -169.1(2) . . . . ?
C59 C58 C63 C64 -173.6(2) . . . . ?
C57 C58 C63 C64 10.6(3) . . . . ?
C52 C51 C64 C63 -1.1(3) . . . . ?
C11 C51 C64 C63 178.72(19) . . . . ?
C52 C51 C64 C31 -179.04(19) . . . . ?
C11 C51 C64 C31 0.8(3) . . . . ?
C62 C63 C64 C51 170.0(2) . . . . ?
C58 C63 C64 C51 -9.7(3) . . . . ?
C62 C63 C64 C31 -12.4(3) . . . . ?
C58 C63 C64 C31 167.9(2) . . . . ?
C32 C31 C64 C51 154.7(2) . . . . ?
C42 C31 C64 C51 -64.1(2) . . . . ?
P1 C31 C64 C51 36.7(2) . . . . ?
C32 C31 C64 C63 -23.1(3) . . . . ?
C42 C31 C64 C63 118.1(2) . . . . ?
P1 C31 C64 C63 -141.1(2) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR RM22                                                 #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_RM32
_database_code_depnum_ccdc_archive 'CCDC 1973065'
loop_
_audit_author_name
_audit_author_address
'Vincent Dorcet'
;CDIFX, Institut des Sciences Chimiques de Rennes, france
France
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H37 N O6'
_chemical_formula_sum            'C41 H37 N O6'
_chemical_formula_weight         639.71
_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                   9.4795(9)
_cell_length_b                   13.3263(11)
_cell_length_c                   26.101(3)
_cell_angle_alpha                94.943(3)
_cell_angle_beta                 98.261(4)
_cell_angle_gamma                98.981(3)
_cell_volume                     3203.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.49
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1352
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.089
_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  0.883
_exptl_absorpt_correction_T_max  0.987

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_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_reflns_av_r_equivalents  0.0761
_diffrn_reflns_av_uneti/neti     0.0454
_diffrn_reflns_number            90824
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             14695
_reflns_number_gt                10819
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             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)+(0.0495P)²+1.4097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14695
_refine_ls_number_parameters     877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.053

#...............................................................................
# .RES SHELXL file: RM32.res
# .HKL SHELXL file: RM32.hkl
#...............................................................................



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

#----------------------------------------------------------------------------#
#                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'
O O 0.0106 0.0060 '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 0.22054(14) -0.01642(10) 0.58545(5) 0.0161(3) Uani 1 1 d . . . . .
O1 O 0.16948(12) 0.11975(8) 0.54128(4) 0.0219(2) Uani 1 1 d . . . . .
O2 O 0.32509(12) -0.11549(8) 0.64338(4) 0.0188(2) Uani 1 1 d . . . . .
O21 O 0.34717(12) 0.26551(9) 0.41695(4) 0.0217(2) Uani 1 1 d . . . . .
O22 O 0.31056(13) 0.52943(9) 0.54053(4) 0.0258(3) Uani 1 1 d . . . . .
O31 O 0.38369(12) -0.12474(8) 0.81653(4) 0.0220(2) Uani 1 1 d . . . . .
O32 O 0.83562(12) -0.13185(8) 0.75995(4) 0.0204(2) Uani 1 1 d . . . . .
C1 C 0.24937(16) 0.08374(11) 0.57232(6) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.38985(16) 0.13182(11) 0.60514(6) 0.0146(3) Uani 1 1 d . . . . .
C3 C 0.48043(16) 0.22209(11) 0.60197(6) 0.0148(3) Uani 1 1 d . . . . .
C4 C 0.60684(16) 0.24917(11) 0.64074(6) 0.0142(3) Uani 1 1 d . . . . .
C5 C 0.72894(16) 0.32789(11) 0.63482(6) 0.0158(3) Uani 1 1 d . . . . .
C6 C 0.75027(17) 0.35833(12) 0.58544(6) 0.0198(3) Uani 1 1 d . . . . .
H6 H 0.680058 0.331179 0.555751 0.024 Uiso 1 1 calc R U . . .
C7 C 0.87034(18) 0.42634(13) 0.57944(7) 0.0245(4) Uani 1 1 d . . . . .
H7 H 0.883117 0.444790 0.545847 0.029 Uiso 1 1 calc R U . . .
C8 C 0.97261(18) 0.46787(13) 0.62252(7) 0.0276(4) Uani 1 1 d . . . . .
H8 H 1.053465 0.516955 0.618656 0.033 Uiso 1 1 calc R U . . .
C9 C 0.95713(17) 0.43812(12) 0.67076(7) 0.0237(4) Uani 1 1 d . . . . .
H9 H 1.028842 0.465981 0.699904 0.028 Uiso 1 1 calc R U . . .
C10 C 0.83711(16) 0.36718(11) 0.67782(6) 0.0175(3) Uani 1 1 d . . . . .
C11 C 0.82331(16) 0.33195(12) 0.72884(6) 0.0175(3) Uani 1 1 d . . . . .
C12 C 0.91260(18) 0.38271(13) 0.77440(6) 0.0235(4) Uani 1 1 d . . . . .
H12 H 0.980771 0.441825 0.772065 0.028 Uiso 1 1 calc R U . . .
C13 C 0.90319(18) 0.34853(13) 0.82214(6) 0.0248(4) Uani 1 1 d . . . . .
H13 H 0.967266 0.382010 0.852223 0.030 Uiso 1 1 calc R U . . .
C14 C 0.79952(18) 0.26472(12) 0.82629(6) 0.0209(3) Uani 1 1 d . . . . .
H14 H 0.791269 0.241634 0.859337 0.025 Uiso 1 1 calc R U . . .
C15 C 0.70885(17) 0.21527(12) 0.78239(6) 0.0185(3) Uani 1 1 d . . . . .
H15 H 0.636442 0.159463 0.785859 0.022 Uiso 1 1 calc R U . . .
C16 C 0.72048(16) 0.24518(11) 0.73239(6) 0.0151(3) Uani 1 1 d . . . . .
C17 C 0.62018(16) 0.19450(11) 0.68553(6) 0.0138(3) Uani 1 1 d . . . . .
C18 C 0.53401(16) 0.09549(11) 0.68392(6) 0.0141(3) Uani 1 1 d . . . . .
C19 C 0.42341(16) 0.06567(11) 0.64212(6) 0.0144(3) Uani 1 1 d . . . . .
C20 C 0.32189(16) -0.03389(11) 0.62651(6) 0.0150(3) Uani 1 1 d . . . . .
C21 C 0.43682(16) 0.28570(11) 0.55991(6) 0.0157(3) Uani 1 1 d . . . . .
C22 C 0.41968(17) 0.24376(12) 0.50815(6) 0.0171(3) Uani 1 1 d . . . . .
H22 H 0.442638 0.178044 0.499763 0.021 Uiso 1 1 calc R U . . .
C23 C 0.36854(16) 0.29944(12) 0.46899(6) 0.0172(3) Uani 1 1 d . . . . .
C24 C 0.33291(17) 0.39453(12) 0.48102(6) 0.0191(3) Uani 1 1 d . . . . .
H24 H 0.296079 0.431397 0.454024 0.023 Uiso 1 1 calc R U . . .
C25 C 0.35118(17) 0.43590(11) 0.53272(6) 0.0180(3) Uani 1 1 d . . . . .
C26 C 0.40574(16) 0.38265(11) 0.57267(6) 0.0166(3) Uani 1 1 d . . . . .
H26 H 0.421407 0.411970 0.607936 0.020 Uiso 1 1 calc R U . . .
C27 C 0.4064(2) 0.17765(13) 0.40208(6) 0.0266(4) Uani 1 1 d . . . . .
H27A H 0.508423 0.187236 0.417931 0.040 Uiso 1 1 calc R U . . .
H27B H 0.398519 0.167872 0.364069 0.040 Uiso 1 1 calc R U . . .
H27C H 0.352975 0.117346 0.414009 0.040 Uiso 1 1 calc R U . . .
C28 C 0.34409(19) 0.58051(13) 0.59204(6) 0.0242(4) Uani 1 1 d . . . . .
H28A H 0.297644 0.537775 0.615708 0.036 Uiso 1 1 calc R U . . .
H28B H 0.308571 0.645764 0.592741 0.036 Uiso 1 1 calc R U . . .
H28C H 0.449141 0.593168 0.603141 0.036 Uiso 1 1 calc R U . . .
C31 C 0.56062(16) 0.02009(11) 0.72236(5) 0.0139(3) Uani 1 1 d . . . . .
C32 C 0.45548(16) -0.01065(11) 0.75315(6) 0.0153(3) Uani 1 1 d . . . . .
H32 H 0.369815 0.018445 0.751387 0.018 Uiso 1 1 calc R U . . .
C33 C 0.47928(16) -0.08450(11) 0.78625(6) 0.0153(3) Uani 1 1 d . . . . .
C34 C 0.60585(17) -0.12662(11) 0.78989(6) 0.0162(3) Uani 1 1 d . . . . .
H34 H 0.621330 -0.176354 0.813122 0.019 Uiso 1 1 calc R U . . .
C35 C 0.70841(16) -0.09508(11) 0.75930(6) 0.0145(3) Uani 1 1 d . . . . .
C36 C 0.68609(16) -0.02146(11) 0.72521(6) 0.0151(3) Uani 1 1 d . . . . .
H36 H 0.756649 -0.000178 0.704173 0.018 Uiso 1 1 calc R U . . .
C37 C 0.26323(18) -0.07548(13) 0.82241(7) 0.0239(4) Uani 1 1 d . . . . .
H37A H 0.297741 -0.003549 0.835874 0.036 Uiso 1 1 calc R U . . .
H37B H 0.207587 -0.109251 0.846863 0.036 Uiso 1 1 calc R U . . .
H37C H 0.201422 -0.079719 0.788534 0.036 Uiso 1 1 calc R U . . .
C38 C 0.86413(18) -0.20143(13) 0.79738(6) 0.0232(4) Uani 1 1 d . . . . .
H38A H 0.868499 -0.167391 0.832526 0.035 Uiso 1 1 calc R U . . .
H38B H 0.956780 -0.223407 0.794275 0.035 Uiso 1 1 calc R U . . .
H38C H 0.786647 -0.261167 0.790992 0.035 Uiso 1 1 calc R U . . .
C41 C -0.03224(19) -0.09487(14) 0.63260(7) 0.0285(4) Uani 1 1 d . . . . .
H41A H 0.053458 -0.061344 0.657247 0.043 Uiso 1 1 calc R U . . .
H41B H -0.095460 -0.140149 0.650589 0.043 Uiso 1 1 calc R U . . .
H41C H -0.084682 -0.042954 0.618475 0.043 Uiso 1 1 calc R U . . .
C42 C 0.01414(18) -0.15706(13) 0.58847(6) 0.0236(4) Uani 1 1 d . . . . .
H42A H -0.073352 -0.196840 0.566091 0.028 Uiso 1 1 calc R U . . .
H42B H 0.072029 -0.206369 0.603395 0.028 Uiso 1 1 calc R U . . .
C43 C 0.10282(17) -0.09318(12) 0.55462(6) 0.0177(3) Uani 1 1 d . . . . .
H43 H 0.035414 -0.054482 0.534624 0.021 Uiso 1 1 calc R U . . .
C44 C 0.16146(19) -0.15888(13) 0.51451(6) 0.0247(4) Uani 1 1 d . . . . .
H44A H 0.228809 -0.198367 0.533109 0.030 Uiso 1 1 calc R U . . .
H44B H 0.079942 -0.208390 0.494002 0.030 Uiso 1 1 calc R U . . .
C45 C 0.2401(2) -0.09783(15) 0.47721(7) 0.0362(5) Uani 1 1 d . . . . .
H45A H 0.176081 -0.055561 0.459958 0.054 Uiso 1 1 calc R U . . .
H45B H 0.267764 -0.144886 0.450953 0.054 Uiso 1 1 calc R U . . .
H45C H 0.327085 -0.053782 0.496720 0.054 Uiso 1 1 calc R U . . .
N51 N 0.22598(13) 0.47122(9) 0.08127(5) 0.0152(3) Uani 1 1 d . . . . .
O51 O 0.17887(12) 0.61545(8) 0.04346(4) 0.0206(2) Uani 1 1 d . . . . .
O52 O 0.33191(12) 0.36144(8) 0.13263(4) 0.0190(2) Uani 1 1 d . . . . .
O71 O 0.34718(13) 0.81012(9) -0.06825(4) 0.0231(3) Uani 1 1 d . . . . .
O72 O 0.33005(13) 1.02870(8) 0.08457(4) 0.0234(3) Uani 1 1 d . . . . .
O81 O 0.38307(12) 0.33564(8) 0.30763(4) 0.0200(2) Uani 1 1 d . . . . .
O82 O 0.83908(11) 0.33430(8) 0.25220(4) 0.0196(2) Uani 1 1 d . . . . .
C51 C 0.25754(16) 0.57409(11) 0.07215(6) 0.0153(3) Uani 1 1 d . . . . .
C52 C 0.39938(16) 0.61670(11) 0.10555(6) 0.0146(3) Uani 1 1 d . . . . .
C53 C 0.49058(16) 0.70878(11) 0.10675(6) 0.0144(3) Uani 1 1 d . . . . .
C54 C 0.61770(16) 0.72889(11) 0.14532(5) 0.0136(3) Uani 1 1 d . . . . .
C55 C 0.74301(16) 0.80674(11) 0.14174(6) 0.0147(3) Uani 1 1 d . . . . .
C56 C 0.76687(17) 0.84286(12) 0.09391(6) 0.0187(3) Uani 1 1 d . . . . .
H56 H 0.694588 0.822909 0.064020 0.022 Uiso 1 1 calc R U . . .
C57 C 0.89282(18) 0.90638(12) 0.08977(6) 0.0220(3) Uani 1 1 d . . . . .
H57 H 0.906616 0.929456 0.057119 0.026 Uiso 1 1 calc R U . . .
C58 C 1.00024(18) 0.93716(12) 0.13296(6) 0.0220(3) Uani 1 1 d . . . . .
H58 H 1.086804 0.981436 0.129989 0.026 Uiso 1 1 calc R U . . .
C59 C 0.97987(17) 0.90295(12) 0.17983(6) 0.0194(3) Uani 1 1 d . . . . .
H59 H 1.053062 0.924338 0.209334 0.023 Uiso 1 1 calc R U . . .
C60 C 0.85338(16) 0.83705(11) 0.18527(6) 0.0149(3) Uani 1 1 d . . . . .
C61 C 0.83470(16) 0.79729(11) 0.23476(6) 0.0154(3) Uani 1 1 d . . . . .
C62 C 0.92238(17) 0.84340(12) 0.28151(6) 0.0205(3) Uani 1 1 d . . . . .
H62 H 0.994116 0.901416 0.280787 0.025 Uiso 1 1 calc R U . . .
C63 C 0.90643(18) 0.80626(13) 0.32823(6) 0.0227(3) Uani 1 1 d . . . . .
H63 H 0.968260 0.837427 0.359280 0.027 Uiso 1 1 calc R U . . .
C64 C 0.79966(18) 0.72306(12) 0.32988(6) 0.0202(3) Uani 1 1 d . . . . .
H64 H 0.787501 0.697814 0.362193 0.024 Uiso 1 1 calc R U . . .
C65 C 0.71103(17) 0.67688(12) 0.28461(6) 0.0181(3) Uani 1 1 d . . . . .
H65 H 0.637009 0.620891 0.286337 0.022 Uiso 1 1 calc R U . . .
C66 C 0.72823(16) 0.71124(11) 0.23578(6) 0.0143(3) Uani 1 1 d . . . . .
C67 C 0.62846(16) 0.66709(11) 0.18740(6) 0.0136(3) Uani 1 1 d . . . . .
C68 C 0.54104(16) 0.56796(11) 0.18157(6) 0.0139(3) Uani 1 1 d . . . . .
C69 C 0.43213(16) 0.54422(11) 0.13904(6) 0.0144(3) Uani 1 1 d . . . . .
C70 C 0.32911(16) 0.44655(11) 0.11992(6) 0.0144(3) Uani 1 1 d . . . . .
C71 C 0.44608(16) 0.78407(11) 0.07100(6) 0.0152(3) Uani 1 1 d . . . . .
C72 C 0.42495(16) 0.75907(12) 0.01703(6) 0.0166(3) Uani 1 1 d . . . . .
H72 H 0.447101 0.696622 0.002553 0.020 Uiso 1 1 calc R U . . .
C73 C 0.37145(16) 0.82628(12) -0.01502(6) 0.0169(3) Uani 1 1 d . . . . .
C74 C 0.33702(17) 0.91816(12) 0.00585(6) 0.0185(3) Uani 1 1 d . . . . .
H74 H 0.298714 0.963458 -0.016421 0.022 Uiso 1 1 calc R U . . .
C75 C 0.35961(17) 0.94194(11) 0.05934(6) 0.0174(3) Uani 1 1 d . . . . .
C76 C 0.41633(16) 0.87576(11) 0.09220(6) 0.0166(3) Uani 1 1 d . . . . .
H76 H 0.434390 0.893544 0.128861 0.020 Uiso 1 1 calc R U . . .
C77 C 0.3945(2) 0.72329(13) -0.09187(6) 0.0256(4) Uani 1 1 d . . . . .
H77A H 0.497984 0.726553 -0.079562 0.038 Uiso 1 1 calc R U . . .
H77B H 0.377966 0.723052 -0.129815 0.038 Uiso 1 1 calc R U . . .
H77C H 0.340167 0.660664 -0.082427 0.038 Uiso 1 1 calc R U . . .
C78 C 0.2635(2) 1.09639(13) 0.05413(7) 0.0272(4) Uani 1 1 d . . . . .
H78A H 0.323669 1.118034 0.028192 0.041 Uiso 1 1 calc R U . . .
H78B H 0.252598 1.156425 0.076718 0.041 Uiso 1 1 calc R U . . .
H78C H 0.167980 1.061591 0.036370 0.041 Uiso 1 1 calc R U . . .
C81 C 0.56502(16) 0.48784(11) 0.21711(5) 0.0140(3) Uani 1 1 d . . . . .
C82 C 0.45825(16) 0.45389(11) 0.24656(6) 0.0148(3) Uani 1 1 d . . . . .
H82 H 0.372587 0.482939 0.245116 0.018 Uiso 1 1 calc R U . . .
C83 C 0.48015(16) 0.37688(11) 0.27793(6) 0.0147(3) Uani 1 1 d . . . . .
C84 C 0.60623(16) 0.33423(11) 0.28070(6) 0.0153(3) Uani 1 1 d . . . . .
H84 H 0.619932 0.281551 0.302274 0.018 Uiso 1 1 calc R U . . .
C85 C 0.71091(16) 0.36963(11) 0.25164(6) 0.0147(3) Uani 1 1 d . . . . .
C86 C 0.69032(16) 0.44661(11) 0.21950(6) 0.0148(3) Uani 1 1 d . . . . .
H86 H 0.762189 0.470355 0.199434 0.018 Uiso 1 1 calc R U . . .
C87 C 0.26898(18) 0.38975(13) 0.31627(6) 0.0231(4) Uani 1 1 d . . . . .
H87A H 0.309882 0.459722 0.331766 0.035 Uiso 1 1 calc R U . . .
H87B H 0.211447 0.355167 0.339979 0.035 Uiso 1 1 calc R U . . .
H87C H 0.207050 0.391623 0.283020 0.035 Uiso 1 1 calc R U . . .
C88 C 0.87002(18) 0.26642(13) 0.29024(7) 0.0237(4) Uani 1 1 d . . . . .
H88A H 0.870862 0.300557 0.325099 0.036 Uiso 1 1 calc R U . . .
H88B H 0.964853 0.247293 0.288022 0.036 Uiso 1 1 calc R U . . .
H88C H 0.795559 0.204887 0.283664 0.036 Uiso 1 1 calc R U . . .
C91 C -0.02456(19) 0.37915(13) 0.12709(7) 0.0270(4) Uani 1 1 d . . . . .
H91A H 0.061682 0.409408 0.152284 0.040 Uiso 1 1 calc R U . . .
H91B H -0.086066 0.328861 0.143110 0.040 Uiso 1 1 calc R U . . .
H91C H -0.078536 0.432975 0.116520 0.040 Uiso 1 1 calc R U . . .
C92 C 0.02078(18) 0.32675(12) 0.07954(6) 0.0220(3) Uani 1 1 d . . . . .
H92A H -0.067036 0.289612 0.056308 0.026 Uiso 1 1 calc R U . . .
H92B H 0.080333 0.275574 0.090993 0.026 Uiso 1 1 calc R U . . .
C93 C 0.10660(16) 0.39953(11) 0.04840(6) 0.0174(3) Uani 1 1 d . . . . .
H93 H 0.037976 0.441740 0.031922 0.021 Uiso 1 1 calc R U . . .
C94 C 0.16205(19) 0.34267(12) 0.00411(6) 0.0236(4) Uani 1 1 d . . . . .
H94A H 0.230787 0.300216 0.019224 0.028 Uiso 1 1 calc R U . . .
H94B H 0.079452 0.296045 -0.017600 0.028 Uiso 1 1 calc R U . . .
C95 C 0.2371(2) 0.41257(14) -0.03071(7) 0.0357(5) Uani 1 1 d . . . . .
H95A H 0.172317 0.458325 -0.043965 0.054 Uiso 1 1 calc R U . . .
H95B H 0.261249 0.371104 -0.060029 0.054 Uiso 1 1 calc R U . . .
H95C H 0.325867 0.453206 -0.010534 0.054 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 C20 1.3940(19) . ?
N1 C1 1.4019(19) . ?
N1 C43 1.4775(19) . ?
O1 C1 1.2101(18) . ?
O2 C20 1.2109(18) . ?
O21 C23 1.3701(18) . ?
O21 C27 1.423(2) . ?
O22 C25 1.3682(18) . ?
O22 C28 1.422(2) . ?
O31 C33 1.3640(18) . ?
O31 C37 1.4232(18) . ?
O32 C35 1.3691(17) . ?
O32 C38 1.4303(18) . ?
C1 C2 1.493(2) . ?
C2 C3 1.381(2) . ?
C2 C19 1.398(2) . ?
C3 C4 1.429(2) . ?
C3 C21 1.495(2) . ?
C4 C17 1.431(2) . ?
C4 C5 1.471(2) . ?
C5 C10 1.409(2) . ?
C5 C6 1.416(2) . ?
C6 C7 1.377(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.466(2) . ?
C11 C12 1.408(2) . ?
C11 C16 1.410(2) . ?
C12 C13 1.373(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.411(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.476(2) . ?
C17 C18 1.433(2) . ?
C18 C19 1.384(2) . ?
C18 C31 1.5032(19) . ?
C19 C20 1.499(2) . ?
C21 C26 1.393(2) . ?
C21 C22 1.394(2) . ?
C22 C23 1.390(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(2) . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(2) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C36 1.383(2) . ?
C31 C32 1.402(2) . ?
C32 C33 1.388(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(2) . ?
C34 C35 1.383(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(2) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C42 1.517(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.527(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.527(2) . ?
C43 H43 1.0000 . ?
C44 C45 1.524(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N51 C70 1.3985(19) . ?
N51 C51 1.4050(19) . ?
N51 C93 1.4738(19) . ?
O51 C51 1.2081(18) . ?
O52 C70 1.2119(17) . ?
O71 C73 1.3678(18) . ?
O71 C77 1.4280(19) . ?
O72 C75 1.3682(18) . ?
O72 C78 1.4145(19) . ?
O81 C83 1.3676(18) . ?
O81 C87 1.4234(18) . ?
O82 C85 1.3685(17) . ?
O82 C88 1.4296(18) . ?
C51 C52 1.493(2) . ?
C52 C53 1.381(2) . ?
C52 C69 1.398(2) . ?
C53 C54 1.429(2) . ?
C53 C71 1.4953(19) . ?
C54 C67 1.4299(19) . ?
C54 C55 1.470(2) . ?
C55 C56 1.412(2) . ?
C55 C60 1.413(2) . ?
C56 C57 1.375(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.391(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.371(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.404(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.461(2) . ?
C61 C62 1.406(2) . ?
C61 C66 1.409(2) . ?
C62 C63 1.374(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.413(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.480(2) . ?
C67 C68 1.429(2) . ?
C68 C69 1.381(2) . ?
C68 C81 1.4960(19) . ?
C69 C70 1.499(2) . ?
C71 C76 1.384(2) . ?
C71 C72 1.398(2) . ?
C72 C73 1.381(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.401(2) . ?
C74 C75 1.383(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.396(2) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C81 C86 1.380(2) . ?
C81 C82 1.400(2) . ?
C82 C83 1.389(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.397(2) . ?
C84 C85 1.384(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.399(2) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C91 C92 1.520(2) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.531(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.528(2) . ?
C93 H93 1.0000 . ?
C94 C95 1.525(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 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
C20 N1 C1 111.96(12) . . ?
C20 N1 C43 126.40(12) . . ?
C1 N1 C43 121.41(12) . . ?
C23 O21 C27 117.20(12) . . ?
C25 O22 C28 117.15(12) . . ?
C33 O31 C37 118.06(12) . . ?
C35 O32 C38 116.21(12) . . ?
O1 C1 N1 124.07(14) . . ?
O1 C1 C2 130.01(14) . . ?
N1 C1 C2 105.90(12) . . ?
C3 C2 C19 122.25(14) . . ?
C3 C2 C1 130.30(13) . . ?
C19 C2 C1 107.42(13) . . ?
C2 C3 C4 116.90(13) . . ?
C2 C3 C21 118.03(13) . . ?
C4 C3 C21 125.02(13) . . ?
C3 C4 C17 119.53(13) . . ?
C3 C4 C5 122.17(13) . . ?
C17 C4 C5 118.20(13) . . ?
C10 C5 C6 117.85(14) . . ?
C10 C5 C4 120.17(13) . . ?
C6 C5 C4 121.64(14) . . ?
C7 C6 C5 121.55(15) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 119.90(16) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 120.05(16) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.22(16) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C5 119.34(15) . . ?
C9 C10 C11 121.36(15) . . ?
C5 C10 C11 119.29(14) . . ?
C12 C11 C16 119.36(15) . . ?
C12 C11 C10 120.97(15) . . ?
C16 C11 C10 119.67(14) . . ?
C13 C12 C11 121.35(16) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.75(15) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.85(15) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.84(15) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C15 117.73(14) . . ?
C11 C16 C17 120.14(13) . . ?
C15 C16 C17 121.88(14) . . ?
C4 C17 C18 119.52(13) . . ?
C4 C17 C16 117.64(13) . . ?
C18 C17 C16 122.81(13) . . ?
C19 C18 C17 116.99(13) . . ?
C19 C18 C31 118.05(13) . . ?
C17 C18 C31 124.85(13) . . ?
C18 C19 C2 121.66(14) . . ?
C18 C19 C20 130.70(13) . . ?
C2 C19 C20 107.64(13) . . ?
O2 C20 N1 124.76(14) . . ?
O2 C20 C19 129.38(14) . . ?
N1 C20 C19 105.81(12) . . ?
C26 C21 C22 121.01(14) . . ?
C26 C21 C3 120.12(13) . . ?
C22 C21 C3 118.76(13) . . ?
C23 C22 C21 119.06(14) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
O21 C23 C24 115.33(13) . . ?
O21 C23 C22 123.95(14) . . ?
C24 C23 C22 120.71(14) . . ?
C23 C24 C25 119.77(14) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
O22 C25 C24 115.23(13) . . ?
O22 C25 C26 124.15(14) . . ?
C24 C25 C26 120.62(14) . . ?
C21 C26 C25 118.77(14) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
O21 C27 H27A 109.5 . . ?
O21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O22 C28 H28A 109.5 . . ?
O22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C31 C32 120.84(13) . . ?
C36 C31 C18 119.36(13) . . ?
C32 C31 C18 119.74(13) . . ?
C33 C32 C31 118.56(13) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
O31 C33 C32 124.78(13) . . ?
O31 C33 C34 113.88(13) . . ?
C32 C33 C34 121.32(14) . . ?
C35 C34 C33 119.24(13) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
O32 C35 C34 123.67(13) . . ?
O32 C35 C36 115.87(13) . . ?
C34 C35 C36 120.47(13) . . ?
C31 C36 C35 119.58(14) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
O31 C37 H37A 109.5 . . ?
O31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O32 C38 H38A 109.5 . . ?
O32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 C43 114.17(14) . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
N1 C43 C42 112.92(12) . . ?
N1 C43 C44 110.69(13) . . ?
C42 C43 C44 112.57(13) . . ?
N1 C43 H43 106.7 . . ?
C42 C43 H43 106.7 . . ?
C44 C43 H43 106.7 . . ?
C45 C44 C43 113.90(14) . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C70 N51 C51 111.75(12) . . ?
C70 N51 C93 126.53(12) . . ?
C51 N51 C93 121.35(12) . . ?
C73 O71 C77 117.28(12) . . ?
C75 O72 C78 117.89(12) . . ?
C83 O81 C87 117.46(12) . . ?
C85 O82 C88 115.99(12) . . ?
O51 C51 N51 124.07(14) . . ?
O51 C51 C52 129.96(14) . . ?
N51 C51 C52 105.94(12) . . ?
C53 C52 C69 121.82(14) . . ?
C53 C52 C51 130.67(13) . . ?
C69 C52 C51 107.51(13) . . ?
C52 C53 C54 117.05(13) . . ?
C52 C53 C71 118.83(13) . . ?
C54 C53 C71 123.94(13) . . ?
C53 C54 C67 119.29(13) . . ?
C53 C54 C55 122.46(13) . . ?
C67 C54 C55 118.12(13) . . ?
C56 C55 C60 117.90(14) . . ?
C56 C55 C54 121.71(14) . . ?
C60 C55 C54 119.84(13) . . ?
C57 C56 C55 121.22(15) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 120.61(15) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C59 C58 C57 119.32(15) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 121.54(15) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C59 C60 C55 119.40(14) . . ?
C59 C60 C61 121.37(14) . . ?
C55 C60 C61 119.22(13) . . ?
C62 C61 C66 119.39(14) . . ?
C62 C61 C60 120.84(14) . . ?
C66 C61 C60 119.77(13) . . ?
C63 C62 C61 121.35(15) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 119.77(15) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 120.11(15) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 121.35(15) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C61 C66 C65 117.99(14) . . ?
C61 C66 C67 119.61(13) . . ?
C65 C66 C67 122.05(14) . . ?
C68 C67 C54 119.24(13) . . ?
C68 C67 C66 123.24(13) . . ?
C54 C67 C66 117.50(13) . . ?
C69 C68 C67 117.24(13) . . ?
C69 C68 C81 118.65(13) . . ?
C67 C68 C81 124.04(13) . . ?
C68 C69 C52 121.72(14) . . ?
C68 C69 C70 130.63(13) . . ?
C52 C69 C70 107.64(13) . . ?
O52 C70 N51 124.72(14) . . ?
O52 C70 C69 129.44(14) . . ?
N51 C70 C69 105.80(12) . . ?
C76 C71 C72 120.57(13) . . ?
C76 C71 C53 118.88(13) . . ?
C72 C71 C53 120.39(13) . . ?
C73 C72 C71 119.18(14) . . ?
C73 C72 H72 120.4 . . ?
C71 C72 H72 120.4 . . ?
O71 C73 C72 124.27(14) . . ?
O71 C73 C74 114.77(13) . . ?
C72 C73 C74 120.96(14) . . ?
C75 C74 C73 119.04(14) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
O72 C75 C74 124.81(14) . . ?
O72 C75 C76 114.53(13) . . ?
C74 C75 C76 120.66(14) . . ?
C71 C76 C75 119.55(14) . . ?
C71 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
O71 C77 H77A 109.5 . . ?
O71 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O71 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O72 C78 H78A 109.5 . . ?
O72 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O72 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C86 C81 C82 120.88(13) . . ?
C86 C81 C68 119.64(13) . . ?
C82 C81 C68 119.46(13) . . ?
C83 C82 C81 118.64(13) . . ?
C83 C82 H82 120.7 . . ?
C81 C82 H82 120.7 . . ?
O81 C83 C82 124.30(13) . . ?
O81 C83 C84 114.52(12) . . ?
C82 C83 C84 121.17(14) . . ?
C85 C84 C83 119.21(13) . . ?
C85 C84 H84 120.4 . . ?
C83 C84 H84 120.4 . . ?
O82 C85 C84 123.86(13) . . ?
O82 C85 C86 115.68(13) . . ?
C84 C85 C86 120.46(13) . . ?
C81 C86 C85 119.64(13) . . ?
C81 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
O81 C87 H87A 109.5 . . ?
O81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O82 C88 H88A 109.5 . . ?
O82 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
O82 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C91 C92 C93 114.23(13) . . ?
C91 C92 H92A 108.7 . . ?
C93 C92 H92A 108.7 . . ?
C91 C92 H92B 108.7 . . ?
C93 C92 H92B 108.7 . . ?
H92A C92 H92B 107.6 . . ?
N51 C93 C94 110.57(13) . . ?
N51 C93 C92 113.08(12) . . ?
C94 C93 C92 112.34(13) . . ?
N51 C93 H93 106.8 . . ?
C94 C93 H93 106.8 . . ?
C92 C93 H93 106.8 . . ?
C95 C94 C93 113.98(14) . . ?
C95 C94 H94A 108.8 . . ?
C93 C94 H94A 108.8 . . ?
C95 C94 H94B 108.8 . . ?
C93 C94 H94B 108.8 . . ?
H94A C94 H94B 107.7 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 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
C20 N1 C1 O1 -172.91(14) . . . . ?
C43 N1 C1 O1 12.3(2) . . . . ?
C20 N1 C1 C2 5.30(16) . . . . ?
C43 N1 C1 C2 -169.53(12) . . . . ?
O1 C1 C2 C3 -14.4(3) . . . . ?
N1 C1 C2 C3 167.50(15) . . . . ?
O1 C1 C2 C19 167.55(16) . . . . ?
N1 C1 C2 C19 -10.50(16) . . . . ?
C19 C2 C3 C4 -4.2(2) . . . . ?
C1 C2 C3 C4 178.03(14) . . . . ?
C19 C2 C3 C21 178.01(13) . . . . ?
C1 C2 C3 C21 0.3(2) . . . . ?
C2 C3 C4 C17 -11.8(2) . . . . ?
C21 C3 C4 C17 165.82(14) . . . . ?
C2 C3 C4 C5 164.51(13) . . . . ?
C21 C3 C4 C5 -17.9(2) . . . . ?
C3 C4 C5 C10 166.88(14) . . . . ?
C17 C4 C5 C10 -16.8(2) . . . . ?
C3 C4 C5 C6 -20.1(2) . . . . ?
C17 C4 C5 C6 156.28(14) . . . . ?
C10 C5 C6 C7 -1.8(2) . . . . ?
C4 C5 C6 C7 -175.07(14) . . . . ?
C5 C6 C7 C8 -1.0(2) . . . . ?
C6 C7 C8 C9 2.6(3) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C8 C9 C10 C5 -1.6(2) . . . . ?
C8 C9 C10 C11 177.37(15) . . . . ?
C6 C5 C10 C9 3.1(2) . . . . ?
C4 C5 C10 C9 176.44(14) . . . . ?
C6 C5 C10 C11 -175.90(13) . . . . ?
C4 C5 C10 C11 -2.6(2) . . . . ?
C9 C10 C11 C12 13.3(2) . . . . ?
C5 C10 C11 C12 -167.68(14) . . . . ?
C9 C10 C11 C16 -165.83(14) . . . . ?
C5 C10 C11 C16 13.2(2) . . . . ?
C16 C11 C12 C13 1.0(2) . . . . ?
C10 C11 C12 C13 -178.14(15) . . . . ?
C11 C12 C13 C14 -2.8(2) . . . . ?
C12 C13 C14 C15 1.3(2) . . . . ?
C13 C14 C15 C16 2.0(2) . . . . ?
C12 C11 C16 C15 2.1(2) . . . . ?
C10 C11 C16 C15 -178.70(13) . . . . ?
C12 C11 C16 C17 176.46(13) . . . . ?
C10 C11 C16 C17 -4.4(2) . . . . ?
C14 C15 C16 C11 -3.6(2) . . . . ?
C14 C15 C16 C17 -177.88(14) . . . . ?
C3 C4 C17 C18 19.7(2) . . . . ?
C5 C4 C17 C18 -156.69(13) . . . . ?
C3 C4 C17 C16 -158.40(13) . . . . ?
C5 C4 C17 C16 25.17(19) . . . . ?
C11 C16 C17 C4 -14.9(2) . . . . ?
C15 C16 C17 C4 159.20(14) . . . . ?
C11 C16 C17 C18 167.02(13) . . . . ?
C15 C16 C17 C18 -18.9(2) . . . . ?
C4 C17 C18 C19 -11.2(2) . . . . ?
C16 C17 C18 C19 166.83(13) . . . . ?
C4 C17 C18 C31 164.99(13) . . . . ?
C16 C17 C18 C31 -17.0(2) . . . . ?
C17 C18 C19 C2 -4.7(2) . . . . ?
C31 C18 C19 C2 178.81(13) . . . . ?
C17 C18 C19 C20 174.84(14) . . . . ?
C31 C18 C19 C20 -1.6(2) . . . . ?
C3 C2 C19 C18 12.9(2) . . . . ?
C1 C2 C19 C18 -168.88(13) . . . . ?
C3 C2 C19 C20 -166.73(13) . . . . ?
C1 C2 C19 C20 11.47(16) . . . . ?
C1 N1 C20 O2 -176.14(14) . . . . ?
C43 N1 C20 O2 -1.6(2) . . . . ?
C1 N1 C20 C19 1.56(16) . . . . ?
C43 N1 C20 C19 176.08(13) . . . . ?
C18 C19 C20 O2 -10.4(3) . . . . ?
C2 C19 C20 O2 169.24(15) . . . . ?
C18 C19 C20 N1 172.07(15) . . . . ?
C2 C19 C20 N1 -8.32(16) . . . . ?
C2 C3 C21 C26 115.51(16) . . . . ?
C4 C3 C21 C26 -62.1(2) . . . . ?
C2 C3 C21 C22 -60.69(19) . . . . ?
C4 C3 C21 C22 121.74(17) . . . . ?
C26 C21 C22 C23 -1.0(2) . . . . ?
C3 C21 C22 C23 175.13(14) . . . . ?
C27 O21 C23 C24 168.80(14) . . . . ?
C27 O21 C23 C22 -12.3(2) . . . . ?
C21 C22 C23 O21 -179.77(14) . . . . ?
C21 C22 C23 C24 -1.0(2) . . . . ?
O21 C23 C24 C25 -179.76(14) . . . . ?
C22 C23 C24 C25 1.3(2) . . . . ?
C28 O22 C25 C24 -172.28(14) . . . . ?
C28 O22 C25 C26 8.5(2) . . . . ?
C23 C24 C25 O22 -178.96(14) . . . . ?
C23 C24 C25 C26 0.3(2) . . . . ?
C22 C21 C26 C25 2.6(2) . . . . ?
C3 C21 C26 C25 -173.52(14) . . . . ?
O22 C25 C26 C21 176.95(14) . . . . ?
C24 C25 C26 C21 -2.2(2) . . . . ?
C19 C18 C31 C36 111.33(16) . . . . ?
C17 C18 C31 C36 -64.8(2) . . . . ?
C19 C18 C31 C32 -65.85(19) . . . . ?
C17 C18 C31 C32 117.98(16) . . . . ?
C36 C31 C32 C33 -0.6(2) . . . . ?
C18 C31 C32 C33 176.52(13) . . . . ?
C37 O31 C33 C32 -12.3(2) . . . . ?
C37 O31 C33 C34 169.57(14) . . . . ?
C31 C32 C33 O31 -176.90(14) . . . . ?
C31 C32 C33 C34 1.1(2) . . . . ?
O31 C33 C34 C35 177.26(13) . . . . ?
C32 C33 C34 C35 -1.0(2) . . . . ?
C38 O32 C35 C34 -4.3(2) . . . . ?
C38 O32 C35 C36 175.56(13) . . . . ?
C33 C34 C35 O32 -179.87(14) . . . . ?
C33 C34 C35 C36 0.3(2) . . . . ?
C32 C31 C36 C35 0.0(2) . . . . ?
C18 C31 C36 C35 -177.19(13) . . . . ?
O32 C35 C36 C31 -179.65(13) . . . . ?
C34 C35 C36 C31 0.2(2) . . . . ?
C20 N1 C43 C42 49.2(2) . . . . ?
C1 N1 C43 C42 -136.74(14) . . . . ?
C20 N1 C43 C44 -78.03(18) . . . . ?
C1 N1 C43 C44 96.01(16) . . . . ?
C41 C42 C43 N1 47.41(19) . . . . ?
C41 C42 C43 C44 173.66(14) . . . . ?
N1 C43 C44 C45 -57.25(18) . . . . ?
C42 C43 C44 C45 175.31(15) . . . . ?
C70 N51 C51 O51 -174.18(14) . . . . ?
C93 N51 C51 O51 12.3(2) . . . . ?
C70 N51 C51 C52 4.18(16) . . . . ?
C93 N51 C51 C52 -169.30(12) . . . . ?
O51 C51 C52 C53 -12.0(3) . . . . ?
N51 C51 C52 C53 169.82(15) . . . . ?
O51 C51 C52 C69 168.07(16) . . . . ?
N51 C51 C52 C69 -10.16(16) . . . . ?
C69 C52 C53 C54 -2.5(2) . . . . ?
C51 C52 C53 C54 177.49(14) . . . . ?
C69 C52 C53 C71 -177.96(13) . . . . ?
C51 C52 C53 C71 2.1(2) . . . . ?
C52 C53 C54 C67 -14.3(2) . . . . ?
C71 C53 C54 C67 160.83(14) . . . . ?
C52 C53 C54 C55 161.55(13) . . . . ?
C71 C53 C54 C55 -23.3(2) . . . . ?
C53 C54 C55 C56 -20.7(2) . . . . ?
C67 C54 C55 C56 155.19(14) . . . . ?
C53 C54 C55 C60 167.91(13) . . . . ?
C67 C54 C55 C60 -16.2(2) . . . . ?
C60 C55 C56 C57 -0.6(2) . . . . ?
C54 C55 C56 C57 -172.15(14) . . . . ?
C55 C56 C57 C58 -0.3(2) . . . . ?
C56 C57 C58 C59 0.4(2) . . . . ?
C57 C58 C59 C60 0.4(2) . . . . ?
C58 C59 C60 C55 -1.3(2) . . . . ?
C58 C59 C60 C61 177.37(14) . . . . ?
C56 C55 C60 C59 1.4(2) . . . . ?
C54 C55 C60 C59 173.08(13) . . . . ?
C56 C55 C60 C61 -177.28(13) . . . . ?
C54 C55 C60 C61 -5.6(2) . . . . ?
C59 C60 C61 C62 17.1(2) . . . . ?
C55 C60 C61 C62 -164.21(14) . . . . ?
C59 C60 C61 C66 -162.44(14) . . . . ?
C55 C60 C61 C66 16.2(2) . . . . ?
C66 C61 C62 C63 0.0(2) . . . . ?
C60 C61 C62 C63 -179.56(14) . . . . ?
C61 C62 C63 C64 -1.5(2) . . . . ?
C62 C63 C64 C65 0.9(2) . . . . ?
C63 C64 C65 C66 1.3(2) . . . . ?
C62 C61 C66 C65 2.1(2) . . . . ?
C60 C61 C66 C65 -178.33(13) . . . . ?
C62 C61 C66 C67 175.46(13) . . . . ?
C60 C61 C66 C67 -5.0(2) . . . . ?
C64 C65 C66 C61 -2.8(2) . . . . ?
C64 C65 C66 C67 -175.98(14) . . . . ?
C53 C54 C67 C68 21.5(2) . . . . ?
C55 C54 C67 C68 -154.60(13) . . . . ?
C53 C54 C67 C66 -156.93(13) . . . . ?
C55 C54 C67 C66 27.00(19) . . . . ?
C61 C66 C67 C68 164.97(14) . . . . ?
C65 C66 C67 C68 -22.0(2) . . . . ?
C61 C66 C67 C54 -16.7(2) . . . . ?
C65 C66 C67 C54 156.38(14) . . . . ?
C54 C67 C68 C69 -11.2(2) . . . . ?
C66 C67 C68 C69 167.12(13) . . . . ?
C54 C67 C68 C81 165.88(13) . . . . ?
C66 C67 C68 C81 -15.8(2) . . . . ?
C67 C68 C69 C52 -5.7(2) . . . . ?
C81 C68 C69 C52 177.05(13) . . . . ?
C67 C68 C69 C70 175.61(14) . . . . ?
C81 C68 C69 C70 -1.6(2) . . . . ?
C53 C52 C69 C68 13.0(2) . . . . ?
C51 C52 C69 C68 -166.99(13) . . . . ?
C53 C52 C69 C70 -168.03(13) . . . . ?
C51 C52 C69 C70 11.95(16) . . . . ?
C51 N51 C70 O52 -174.97(14) . . . . ?
C93 N51 C70 O52 -1.9(2) . . . . ?
C51 N51 C70 C69 2.95(16) . . . . ?
C93 N51 C70 C69 176.01(13) . . . . ?
C68 C69 C70 O52 -12.8(3) . . . . ?
C52 C69 C70 O52 168.35(15) . . . . ?
C68 C69 C70 N51 169.37(15) . . . . ?
C52 C69 C70 N51 -9.44(16) . . . . ?
C52 C53 C71 C76 113.62(16) . . . . ?
C54 C53 C71 C76 -61.5(2) . . . . ?
C52 C53 C71 C72 -61.9(2) . . . . ?
C54 C53 C71 C72 123.06(16) . . . . ?
C76 C71 C72 C73 -1.1(2) . . . . ?
C53 C71 C72 C73 174.26(14) . . . . ?
C77 O71 C73 C72 -6.8(2) . . . . ?
C77 O71 C73 C74 173.48(14) . . . . ?
C71 C72 C73 O71 179.66(14) . . . . ?
C71 C72 C73 C74 -0.6(2) . . . . ?
O71 C73 C74 C75 -179.18(14) . . . . ?
C72 C73 C74 C75 1.1(2) . . . . ?
C78 O72 C75 C74 4.0(2) . . . . ?
C78 O72 C75 C76 -175.93(14) . . . . ?
C73 C74 C75 O72 -179.72(14) . . . . ?
C73 C74 C75 C76 0.2(2) . . . . ?
C72 C71 C76 C75 2.4(2) . . . . ?
C53 C71 C76 C75 -173.04(14) . . . . ?
O72 C75 C76 C71 177.99(14) . . . . ?
C74 C75 C76 C71 -2.0(2) . . . . ?
C69 C68 C81 C86 112.31(16) . . . . ?
C67 C68 C81 C86 -64.7(2) . . . . ?
C69 C68 C81 C82 -66.12(19) . . . . ?
C67 C68 C81 C82 116.86(16) . . . . ?
C86 C81 C82 C83 -0.7(2) . . . . ?
C68 C81 C82 C83 177.73(13) . . . . ?
C87 O81 C83 C82 -14.9(2) . . . . ?
C87 O81 C83 C84 165.95(13) . . . . ?
C81 C82 C83 O81 -178.55(13) . . . . ?
C81 C82 C83 C84 0.6(2) . . . . ?
O81 C83 C84 C85 179.25(13) . . . . ?
C82 C83 C84 C85 0.1(2) . . . . ?
C88 O82 C85 C84 -8.0(2) . . . . ?
C88 O82 C85 C86 171.49(13) . . . . ?
C83 C84 C85 O82 178.89(13) . . . . ?
C83 C84 C85 C86 -0.6(2) . . . . ?
C82 C81 C86 C85 0.2(2) . . . . ?
C68 C81 C86 C85 -178.21(13) . . . . ?
O82 C85 C86 C81 -179.05(13) . . . . ?
C84 C85 C86 C81 0.4(2) . . . . ?
C70 N51 C93 C94 -79.04(18) . . . . ?
C51 N51 C93 C94 93.41(16) . . . . ?
C70 N51 C93 C92 47.92(19) . . . . ?
C51 N51 C93 C92 -139.62(14) . . . . ?
C91 C92 C93 N51 48.54(18) . . . . ?
C91 C92 C93 C94 174.56(14) . . . . ?
N51 C93 C94 C95 -57.56(18) . . . . ?
C92 C93 C94 C95 175.08(15) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR RM32                                                 #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_RM40
_database_code_depnum_ccdc_archive 'CCDC 1956170'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;CDIFX, Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2019-09-26 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H30 O8'
_chemical_formula_sum            'C38 H30 O8'
_chemical_formula_weight         614.62
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.107(2)
_cell_length_b                   13.566(2)
_cell_length_c                   32.525(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.549(8)
_cell_angle_gamma                90
_cell_volume                     5783.2(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9774
_cell_measurement_theta_min      2.2454
_cell_measurement_theta_max      27.8178
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2576
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.099
_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  0.777
_exptl_absorpt_correction_T_max  0.997

#------------------------------------------------------------------------------#
#                               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  0.1933
_diffrn_reflns_av_uneti/neti     0.2259
_diffrn_reflns_number            49197
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.161
_diffrn_reflns_theta_max         28.017
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.958
_reflns_number_total             13385
_reflns_number_gt                7391
_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 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (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)+(0.0221P)²+166.0511P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13385
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2878
_refine_ls_R_factor_gt           0.2032
_refine_ls_wR_factor_ref         0.4658
_refine_ls_wR_factor_gt          0.4287
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.156

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



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

#------------------------------------------------------------------------------#
#               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'
O O 0.0106 0.0060 '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 0.3001(8) 0.1548(7) 0.4380(3) 0.0238(10) Uani 1 1 d . . . . .
C2 C 0.3455(8) 0.0803(7) 0.4622(3) 0.0238(10) Uani 1 1 d . . . . .
H2 H 0.407184 0.093950 0.476654 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3025(8) -0.0118(7) 0.4653(3) 0.0238(10) Uani 1 1 d . . . . .
H3 H 0.336614 -0.061855 0.480457 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2080(8) -0.0324(7) 0.4461(3) 0.0238(10) Uani 1 1 d . . . . .
H4 H 0.176296 -0.094706 0.449653 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1617(8) 0.0399(7) 0.4217(3) 0.0238(10) Uani 1 1 d . . . . .
H5 H 0.098389 0.026219 0.408451 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2070(8) 0.1317(7) 0.4165(3) 0.0238(10) Uani 1 1 d . . . . .
C7 C 0.1591(6) 0.2116(6) 0.3928(3) 0.0103(9) Uani 1 1 d . . . . .
C8 C 0.0858(6) 0.1929(6) 0.3615(3) 0.0103(9) Uani 1 1 d . . . . .
C9 C 0.0340(6) 0.2742(6) 0.3442(3) 0.0103(9) Uani 1 1 d . . . . .
C10 C -0.0382(6) 0.2599(6) 0.3088(3) 0.0103(9) Uani 1 1 d . . . . .
O11 O -0.0122(5) 0.2552(5) 0.2737(2) 0.0195(14) Uani 1 1 d . . . . .
O12 O -0.1340(5) 0.2566(4) 0.3221(2) 0.0158(13) Uani 1 1 d . . . . .
C13 C -0.2110(7) 0.2613(8) 0.2899(4) 0.027(2) Uani 1 1 d . . . . .
H13A H -0.278943 0.258419 0.302186 0.041 Uiso 1 1 calc R U . . .
H13B H -0.203738 0.323073 0.274632 0.041 Uiso 1 1 calc R U . . .
H13C H -0.202431 0.205413 0.271152 0.041 Uiso 1 1 calc R U . . .
C14 C 0.0687(7) 0.0951(6) 0.3430(3) 0.0150(8) Uani 1 1 d . . . . .
C15 C 0.1530(7) 0.0468(6) 0.3260(3) 0.0150(8) Uani 1 1 d . . . . .
H15 H 0.218454 0.076727 0.326510 0.018 Uiso 1 1 calc R U . . .
C16 C 0.1391(7) -0.0459(6) 0.3084(3) 0.0150(8) Uani 1 1 d . . . . .
C17 C 0.0443(7) -0.0906(6) 0.3082(3) 0.0150(8) Uani 1 1 d . . . . .
H17 H 0.036670 -0.155436 0.297603 0.018 Uiso 1 1 calc R U . . .
C18 C -0.0393(7) -0.0412(6) 0.3235(3) 0.0150(8) Uani 1 1 d . . . . .
C19 C -0.0262(7) 0.0516(6) 0.3421(3) 0.0150(8) Uani 1 1 d . . . . .
H19 H -0.082797 0.084159 0.354113 0.018 Uiso 1 1 calc R U . . .
O20 O 0.2155(5) -0.1010(5) 0.2919(3) 0.0286(18) Uani 1 1 d . . . . .
C21 C 0.3147(7) -0.0583(7) 0.2895(4) 0.026(2) Uani 1 1 d . . . . .
H21A H 0.361721 -0.105696 0.277152 0.040 Uiso 1 1 calc R U . . .
H21B H 0.311663 0.001391 0.272610 0.040 Uiso 1 1 calc R U . . .
H21C H 0.338890 -0.041304 0.317250 0.040 Uiso 1 1 calc R U . . .
O22 O -0.1288(5) -0.0917(5) 0.3211(3) 0.034(2) Uani 1 1 d . . . . .
C23 C -0.2191(8) -0.0376(8) 0.3254(4) 0.032(3) Uani 1 1 d . . . . .
H23A H -0.277825 -0.081989 0.323082 0.049 Uiso 1 1 calc R U . . .
H23B H -0.219315 -0.005453 0.352393 0.049 Uiso 1 1 calc R U . . .
H23C H -0.223269 0.012610 0.303781 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3390(7) 0.2527(7) 0.4386(3) 0.018(2) Uani 1 1 d . . . . .
C32 C 0.4374(8) 0.2744(8) 0.4540(3) 0.025(2) Uani 1 1 d . . . . .
H32 H 0.482355 0.222317 0.461407 0.031 Uiso 1 1 calc R U . . .
C33 C 0.4688(8) 0.3712(8) 0.4584(3) 0.025(2) Uani 1 1 d . . . . .
H33 H 0.536308 0.384334 0.467701 0.030 Uiso 1 1 calc R U . . .
C34 C 0.4048(7) 0.4491(7) 0.4495(3) 0.021(2) Uani 1 1 d . . . . .
H34 H 0.427233 0.514709 0.454240 0.025 Uiso 1 1 calc R U . . .
C35 C 0.3070(7) 0.4318(7) 0.4336(3) 0.019(2) Uani 1 1 d . . . . .
C36 C 0.2762(6) 0.3321(6) 0.4263(3) 0.0127(18) Uani 1 1 d . . . . .
C37 C 0.1858(7) 0.3101(6) 0.4026(3) 0.0106(9) Uani 1 1 d . . . . .
C38 C 0.1278(7) 0.3888(6) 0.3870(3) 0.0106(9) Uani 1 1 d . . . . .
C39 C 0.0548(7) 0.3705(6) 0.3568(3) 0.0106(9) Uani 1 1 d . . . . .
C40 C 0.0091(7) 0.4496(6) 0.3302(3) 0.0106(9) Uani 1 1 d . . . . .
O41 O -0.0795(5) 0.4668(5) 0.3262(3) 0.0271(18) Uani 1 1 d . . . . .
O42 O 0.0821(5) 0.4959(4) 0.3089(2) 0.0170(14) Uani 1 1 d . . . . .
C43 C 0.0483(8) 0.5701(8) 0.2797(3) 0.025(2) Uani 1 1 d . . . . .
H43A H 0.107679 0.598814 0.266028 0.038 Uiso 1 1 calc R U . . .
H43B H 0.003310 0.539642 0.259071 0.038 Uiso 1 1 calc R U . . .
H43C H 0.011116 0.622050 0.294166 0.038 Uiso 1 1 calc R U . . .
C44 C 0.1430(9) 0.4881(6) 0.4045(3) 0.0227(9) Uani 1 1 d . . . . .
C45 C 0.2320(9) 0.5096(6) 0.4268(3) 0.0227(9) Uani 1 1 d . . . . .
C46 C 0.2376(9) 0.6076(6) 0.4433(3) 0.0227(9) Uani 1 1 d . . . . .
C47 C 0.1591(8) 0.6751(7) 0.4398(3) 0.0227(9) Uani 1 1 d . . . . .
H47 H 0.164917 0.738263 0.452146 0.027 Uiso 1 1 calc R U . . .
C48 C 0.0734(9) 0.6498(6) 0.4184(3) 0.0227(9) Uani 1 1 d . . . . .
C49 C 0.0622(9) 0.5561(6) 0.4015(3) 0.0227(9) Uani 1 1 d . . . . .
H49 H 0.000301 0.538132 0.387982 0.027 Uiso 1 1 calc R U . . .
O50 O 0.3270(7) 0.6321(5) 0.4627(3) 0.040(2) Uani 1 1 d . . . . .
C51 C 0.3434(10) 0.7345(7) 0.4715(4) 0.037(3) Uani 1 1 d . . . . .
H51A H 0.409522 0.742833 0.485372 0.056 Uiso 1 1 calc R U . . .
H51B H 0.342826 0.772028 0.445740 0.056 Uiso 1 1 calc R U . . .
H51C H 0.289033 0.758694 0.489352 0.056 Uiso 1 1 calc R U . . .
O51 O -0.0004(7) 0.7228(5) 0.4167(3) 0.039(2) Uani 1 1 d . . . . .
C53 C -0.0749(11) 0.7115(8) 0.3853(4) 0.041(3) Uani 1 1 d . . . . .
H53A H -0.123531 0.766297 0.386601 0.061 Uiso 1 1 calc R U . . .
H53B H -0.041757 0.711295 0.358478 0.061 Uiso 1 1 calc R U . . .
H53C H -0.111250 0.649098 0.389253 0.061 Uiso 1 1 calc R U . . .
C101 C 0.8347(7) 0.3891(6) 0.4440(3) 0.0164(19) Uani 1 1 d . . . . .
C102 C 0.9316(7) 0.3794(7) 0.4609(3) 0.019(2) Uani 1 1 d . . . . .
H102 H 0.966663 0.435562 0.471277 0.022 Uiso 1 1 calc R U . . .
C103 C 0.9769(7) 0.2877(8) 0.4626(3) 0.021(2) Uani 1 1 d . . . . .
H103 H 1.044711 0.281784 0.472853 0.026 Uiso 1 1 calc R U . . .
C104 C 0.9250(7) 0.2041(7) 0.4497(3) 0.019(2) Uani 1 1 d . . . . .
H104 H 0.958206 0.141898 0.451213 0.023 Uiso 1 1 calc R U . . .
C105 C 0.8237(7) 0.2092(6) 0.4343(3) 0.0136(18) Uani 1 1 d . . . . .
C106 C 0.7830(6) 0.3048(6) 0.4285(3) 0.0103(17) Uani 1 1 d . . . . .
C107 C 0.6912(6) 0.3166(5) 0.4050(3) 0.0075(6) Uani 1 1 d . . . . .
C108 C 0.6392(6) 0.2332(5) 0.3889(3) 0.0075(6) Uani 1 1 d . . . . .
C109 C 0.5632(6) 0.2466(5) 0.3584(3) 0.0075(6) Uani 1 1 d . . . . .
C110 C 0.5177(7) 0.1643(6) 0.3333(3) 0.0155(19) Uani 1 1 d . . . . .
O111 O 0.4289(5) 0.1442(5) 0.3313(3) 0.0289(18) Uani 1 1 d . . . . .
O112 O 0.5887(5) 0.1219(4) 0.3099(2) 0.0168(14) Uani 1 1 d . . . . .
C113 C 0.5517(8) 0.0502(7) 0.2809(3) 0.022(2) Uani 1 1 d . . . . .
H11A H 0.609109 0.023461 0.265367 0.033 Uiso 1 1 calc R U . . .
H11B H 0.517721 -0.003401 0.295661 0.033 Uiso 1 1 calc R U . . .
H11C H 0.503064 0.081489 0.261954 0.033 Uiso 1 1 calc R U . . .
C114 C 0.6665(8) 0.1365(6) 0.4051(3) 0.0204(9) Uani 1 1 d . . . . .
C115 C 0.5957(8) 0.0582(6) 0.4021(3) 0.0204(9) Uani 1 1 d . . . . .
H115 H 0.530165 0.068750 0.390140 0.024 Uiso 1 1 calc R U . . .
C116 C 0.6228(8) -0.0337(6) 0.4168(3) 0.0204(9) Uani 1 1 d . . . . .
C117 C 0.7191(8) -0.0498(6) 0.4337(3) 0.0204(9) Uani 1 1 d . . . . .
H117 H 0.738123 -0.114106 0.442371 0.024 Uiso 1 1 calc R U . . .
C118 C 0.7864(8) 0.0261(6) 0.4378(3) 0.0204(9) Uani 1 1 d . . . . .
C119 C 0.7616(8) 0.1237(6) 0.4249(3) 0.0204(9) Uani 1 1 d . . . . .
O120 O 0.5602(6) -0.1136(5) 0.4157(3) 0.0296(9) Uani 1 1 d . . . . .
C121 C 0.4755(9) -0.1097(8) 0.3874(4) 0.034(3) Uani 1 1 d . . . . .
H12A H 0.436070 -0.170872 0.389310 0.051 Uiso 1 1 calc R U . . .
H12B H 0.431722 -0.053595 0.394298 0.051 Uiso 1 1 calc R U . . .
H12C H 0.500831 -0.101895 0.359358 0.051 Uiso 1 1 calc R U . . .
O122 O 0.8797(6) 0.0119(5) 0.4564(3) 0.0296(9) Uani 1 1 d . . . . .
C123 C 0.9074(10) -0.0845(7) 0.4692(4) 0.036(3) Uani 1 1 d . . . . .
H12D H 0.975567 -0.082991 0.481776 0.054 Uiso 1 1 calc R U . . .
H12E H 0.858000 -0.108563 0.489242 0.054 Uiso 1 1 calc R U . . .
H12F H 0.907762 -0.128600 0.445286 0.054 Uiso 1 1 calc R U . . .
C131 C 0.7837(8) 0.4847(6) 0.4429(3) 0.0177(8) Uani 1 1 d . . . . .
C132 C 0.8190(8) 0.5645(6) 0.4678(3) 0.0177(8) Uani 1 1 d . . . . .
H132 H 0.879671 0.557023 0.483691 0.021 Uiso 1 1 calc R U . . .
C133 C 0.7664(7) 0.6522(6) 0.4690(3) 0.0177(8) Uani 1 1 d . . . . .
H133 H 0.792141 0.705458 0.485009 0.021 Uiso 1 1 calc R U . . .
C134 C 0.6750(8) 0.6631(6) 0.4469(3) 0.0177(8) Uani 1 1 d . . . . .
H134 H 0.636750 0.722403 0.448643 0.021 Uiso 1 1 calc R U . . .
C135 C 0.6416(8) 0.5868(6) 0.4225(3) 0.0177(8) Uani 1 1 d . . . . .
H135 H 0.579930 0.594815 0.407348 0.021 Uiso 1 1 calc R U . . .
C136 C 0.6951(8) 0.4967(6) 0.4191(3) 0.0177(8) Uani 1 1 d . . . . .
C137 C 0.6560(6) 0.4137(5) 0.3945(3) 0.0075(6) Uani 1 1 d . . . . .
C138 C 0.5831(6) 0.4253(5) 0.3630(3) 0.0075(6) Uani 1 1 d . . . . .
C139 C 0.5372(6) 0.3413(5) 0.3462(3) 0.0075(6) Uani 1 1 d . . . . .
C140 C 0.4634(6) 0.3532(5) 0.3109(3) 0.0075(6) Uani 1 1 d . . . . .
O141 O 0.4868(5) 0.3581(5) 0.2752(2) 0.0184(14) Uani 1 1 d . . . . .
O142 O 0.3675(4) 0.3565(4) 0.3247(2) 0.0144(13) Uani 1 1 d . . . . .
C143 C 0.2881(7) 0.3569(8) 0.2932(3) 0.023(2) Uani 1 1 d . . . . .
H14A H 0.221075 0.359393 0.306258 0.035 Uiso 1 1 calc R U . . .
H14B H 0.296504 0.414685 0.275482 0.035 Uiso 1 1 calc R U . . .
H14C H 0.293165 0.296797 0.276614 0.035 Uiso 1 1 calc R U . . .
C144 C 0.5633(7) 0.5230(6) 0.3432(3) 0.0136(8) Uani 1 1 d . . . . .
C145 C 0.6472(7) 0.5683(6) 0.3244(3) 0.0136(8) Uani 1 1 d . . . . .
H145 H 0.712182 0.537377 0.324404 0.016 Uiso 1 1 calc R U . . .
C146 C 0.6325(7) 0.6600(6) 0.3058(3) 0.0136(8) Uani 1 1 d . . . . .
C147 C 0.5367(7) 0.7039(6) 0.3044(3) 0.0136(8) Uani 1 1 d . . . . .
H147 H 0.527224 0.765649 0.291179 0.016 Uiso 1 1 calc R U . . .
C148 C 0.4553(7) 0.6562(6) 0.3227(3) 0.0136(8) Uani 1 1 d . . . . .
C149 C 0.4679(7) 0.5647(6) 0.3418(3) 0.0136(8) Uani 1 1 d . . . . .
H149 H 0.411362 0.531887 0.353717 0.016 Uiso 1 1 calc R U . . .
O150 O 0.7068(6) 0.7138(5) 0.2874(3) 0.0296(9) Uani 1 1 d . . . . .
C151 C 0.8059(8) 0.6707(8) 0.2845(4) 0.029(2) Uani 1 1 d . . . . .
H15A H 0.851977 0.716679 0.270692 0.043 Uiso 1 1 calc R U . . .
H15B H 0.832307 0.656395 0.312160 0.043 Uiso 1 1 calc R U . . .
H15C H 0.801536 0.609342 0.268659 0.043 Uiso 1 1 calc R U . . .
O152 O 0.3647(6) 0.7061(5) 0.3185(3) 0.0296(9) Uani 1 1 d . . . . .
C153 C 0.2756(8) 0.6613(9) 0.3326(5) 0.043(3) Uani 1 1 d . . . . .
H15D H 0.217340 0.705153 0.327650 0.064 Uiso 1 1 calc R U . . .
H15E H 0.264642 0.599017 0.317942 0.064 Uiso 1 1 calc R U . . .
H15F H 0.282264 0.648257 0.362154 0.064 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
C1 C2 1.410(13) . ?
C1 C31 1.423(14) . ?
C1 C6 1.434(15) . ?
C2 C3 1.374(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.468(12) . ?
C7 C37 1.417(11) . ?
C7 C8 1.418(12) . ?
C8 C9 1.409(11) . ?
C8 C14 1.472(11) . ?
C9 C39 1.396(11) . ?
C9 C10 1.494(12) . ?
C10 O11 1.197(11) . ?
C10 O12 1.333(10) . ?
O12 C13 1.448(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.377(13) . ?
C14 C15 1.403(12) . ?
C15 C16 1.394(11) . ?
C15 H15 0.9500 . ?
C16 O20 1.363(11) . ?
C16 C17 1.382(13) . ?
C17 C18 1.381(12) . ?
C17 H17 0.9500 . ?
C18 O22 1.361(11) . ?
C18 C19 1.407(11) . ?
C19 H19 0.9500 . ?
O20 C21 1.426(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O22 C23 1.401(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C32 1.410(14) . ?
C31 C36 1.412(12) . ?
C32 C33 1.383(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.431(12) . ?
C35 C45 1.458(14) . ?
C36 C37 1.437(12) . ?
C37 C38 1.403(11) . ?
C38 C39 1.386(12) . ?
C38 C44 1.476(12) . ?
C39 C40 1.499(11) . ?
C40 O41 1.190(11) . ?
C40 O42 1.344(11) . ?
O42 C43 1.451(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.399(15) . ?
C44 C49 1.408(14) . ?
C45 C46 1.434(13) . ?
C46 O50 1.367(13) . ?
C46 C47 1.381(14) . ?
C47 C48 1.360(15) . ?
C47 H47 0.9500 . ?
C48 O51 1.385(12) . ?
C48 C49 1.392(13) . ?
C49 H49 0.9500 . ?
O50 C51 1.435(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O51 C53 1.413(15) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C101 C102 1.386(12) . ?
C101 C106 1.419(12) . ?
C101 C131 1.460(13) . ?
C102 C103 1.379(14) . ?
C102 H102 0.9500 . ?
C103 C104 1.386(14) . ?
C103 H103 0.9500 . ?
C104 C105 1.417(13) . ?
C104 H104 0.9500 . ?
C105 C106 1.414(12) . ?
C105 C119 1.448(13) . ?
C106 C107 1.429(11) . ?
C107 C108 1.418(10) . ?
C107 C137 1.436(10) . ?
C108 C109 1.409(11) . ?
C108 C114 1.458(11) . ?
C109 C139 1.387(11) . ?
C109 C110 1.503(11) . ?
C110 O111 1.197(11) . ?
C110 O112 1.338(11) . ?
O112 C113 1.436(10) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C114 C119 1.408(14) . ?
C114 C115 1.413(13) . ?
C115 C116 1.382(12) . ?
C115 H115 0.9500 . ?
C116 O120 1.359(12) . ?
C116 C117 1.388(14) . ?
C117 C118 1.362(14) . ?
C117 H117 0.9500 . ?
C118 O122 1.372(12) . ?
C118 C119 1.426(12) . ?
O120 C121 1.435(14) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
O122 C123 1.418(11) . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C131 C136 1.399(13) . ?
C131 C132 1.428(12) . ?
C132 C133 1.376(13) . ?
C132 H132 0.9500 . ?
C133 C134 1.400(13) . ?
C133 H133 0.9500 . ?
C134 C135 1.373(12) . ?
C134 H134 0.9500 . ?
C135 C136 1.413(13) . ?
C135 H135 0.9500 . ?
C136 C137 1.471(11) . ?
C137 C138 1.404(11) . ?
C138 C139 1.397(10) . ?
C138 C144 1.495(11) . ?
C139 C140 1.501(11) . ?
C140 O141 1.206(11) . ?
C140 O142 1.339(10) . ?
O142 C143 1.454(11) . ?
C143 H14A 0.9800 . ?
C143 H14B 0.9800 . ?
C143 H14C 0.9800 . ?
C144 C149 1.372(12) . ?
C144 C145 1.404(12) . ?
C145 C146 1.396(11) . ?
C145 H145 0.9500 . ?
C146 O150 1.361(11) . ?
C146 C147 1.389(12) . ?
C147 C148 1.386(12) . ?
C147 H147 0.9500 . ?
C148 O152 1.373(11) . ?
C148 C149 1.398(11) . ?
C149 H149 0.9500 . ?
O150 C151 1.429(12) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
O152 C153 1.399(13) . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 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 C1 C31 120.7(10) . . ?
C2 C1 C6 117.9(9) . . ?
C31 C1 C6 121.0(9) . . ?
C3 C2 C1 121.4(10) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.5(9) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.2(10) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 120.9(10) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 119.9(9) . . ?
C5 C6 C7 123.0(9) . . ?
C1 C6 C7 116.9(8) . . ?
C37 C7 C8 119.7(7) . . ?
C37 C7 C6 118.3(8) . . ?
C8 C7 C6 122.0(8) . . ?
C9 C8 C7 117.9(7) . . ?
C9 C8 C14 118.2(8) . . ?
C7 C8 C14 123.6(7) . . ?
C39 C9 C8 121.5(8) . . ?
C39 C9 C10 117.9(7) . . ?
C8 C9 C10 120.3(7) . . ?
O11 C10 O12 125.8(8) . . ?
O11 C10 C9 123.9(8) . . ?
O12 C10 C9 110.3(7) . . ?
C10 O12 C13 114.6(8) . . ?
O12 C13 H13A 109.5 . . ?
O12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.4(8) . . ?
C19 C14 C8 121.9(8) . . ?
C15 C14 C8 117.7(8) . . ?
C16 C15 C14 119.0(8) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
O20 C16 C17 115.0(7) . . ?
O20 C16 C15 124.2(8) . . ?
C17 C16 C15 120.7(8) . . ?
C18 C17 C16 120.2(8) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O22 C18 C17 114.9(8) . . ?
O22 C18 C19 125.3(8) . . ?
C17 C18 C19 119.7(8) . . ?
C14 C19 C18 119.9(8) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C16 O20 C21 118.2(7) . . ?
O20 C21 H21A 109.5 . . ?
O20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 O22 C23 117.3(8) . . ?
O22 C23 H23A 109.5 . . ?
O22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C31 C36 118.1(9) . . ?
C32 C31 C1 121.8(9) . . ?
C36 C31 C1 120.0(9) . . ?
C33 C32 C31 120.3(10) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 121.8(9) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 120.2(9) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 118.4(9) . . ?
C34 C35 C45 123.3(9) . . ?
C36 C35 C45 118.1(8) . . ?
C31 C36 C35 120.7(8) . . ?
C31 C36 C37 118.0(8) . . ?
C35 C36 C37 120.9(8) . . ?
C38 C37 C7 120.2(8) . . ?
C38 C37 C36 118.5(7) . . ?
C7 C37 C36 121.1(7) . . ?
C39 C38 C37 119.3(7) . . ?
C39 C38 C44 121.8(8) . . ?
C37 C38 C44 118.9(8) . . ?
C38 C39 C9 120.5(7) . . ?
C38 C39 C40 123.3(7) . . ?
C9 C39 C40 115.1(8) . . ?
O41 C40 O42 123.4(8) . . ?
O41 C40 C39 126.0(8) . . ?
O42 C40 C39 110.5(7) . . ?
C40 O42 C43 116.6(7) . . ?
O42 C43 H43A 109.5 . . ?
O42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 121.5(9) . . ?
C45 C44 C38 120.0(9) . . ?
C49 C44 C38 118.2(9) . . ?
C44 C45 C46 115.3(9) . . ?
C44 C45 C35 118.9(8) . . ?
C46 C45 C35 125.7(10) . . ?
O50 C46 C47 120.8(9) . . ?
O50 C46 C45 116.0(9) . . ?
C47 C46 C45 123.2(10) . . ?
C48 C47 C46 119.1(9) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 O51 114.4(8) . . ?
C47 C48 C49 121.1(10) . . ?
O51 C48 C49 124.4(10) . . ?
C48 C49 C44 119.6(10) . . ?
C48 C49 H49 120.2 . . ?
C44 C49 H49 120.2 . . ?
C46 O50 C51 117.0(9) . . ?
O50 C51 H51A 109.5 . . ?
O50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 O51 C53 115.4(8) . . ?
O51 C53 H53A 109.5 . . ?
O51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C102 C101 C106 119.8(8) . . ?
C102 C101 C131 120.8(8) . . ?
C106 C101 C131 119.3(8) . . ?
C103 C102 C101 119.6(9) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 121.1(9) . . ?
C102 C103 H103 119.4 . . ?
C104 C103 H103 119.4 . . ?
C103 C104 C105 121.5(8) . . ?
C103 C104 H104 119.3 . . ?
C105 C104 H104 119.3 . . ?
C106 C105 C104 116.3(8) . . ?
C106 C105 C119 119.7(8) . . ?
C104 C105 C119 124.0(8) . . ?
C105 C106 C101 120.9(8) . . ?
C105 C106 C107 119.2(8) . . ?
C101 C106 C107 119.8(7) . . ?
C108 C107 C106 120.6(7) . . ?
C108 C107 C137 119.5(7) . . ?
C106 C107 C137 119.8(7) . . ?
C109 C108 C107 119.4(7) . . ?
C109 C108 C114 122.6(7) . . ?
C107 C108 C114 118.0(8) . . ?
C139 C109 C108 119.4(7) . . ?
C139 C109 C110 115.9(7) . . ?
C108 C109 C110 124.1(7) . . ?
O111 C110 O112 123.5(8) . . ?
O111 C110 C109 125.4(8) . . ?
O112 C110 C109 110.8(7) . . ?
C110 O112 C113 115.6(7) . . ?
O112 C113 H11A 109.5 . . ?
O112 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
O112 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C119 C114 C115 121.1(8) . . ?
C119 C114 C108 119.3(8) . . ?
C115 C114 C108 119.5(9) . . ?
C116 C115 C114 119.2(9) . . ?
C116 C115 H115 120.4 . . ?
C114 C115 H115 120.4 . . ?
O120 C116 C115 123.8(9) . . ?
O120 C116 C117 115.6(8) . . ?
C115 C116 C117 120.5(9) . . ?
C118 C117 C116 120.4(8) . . ?
C118 C117 H117 119.8 . . ?
C116 C117 H117 119.8 . . ?
C117 C118 O122 120.7(8) . . ?
C117 C118 C119 121.8(9) . . ?
O122 C118 C119 117.4(9) . . ?
C114 C119 C118 116.6(9) . . ?
C114 C119 C105 119.4(8) . . ?
C118 C119 C105 123.7(9) . . ?
C116 O120 C121 116.8(7) . . ?
O120 C121 H12A 109.5 . . ?
O120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
O120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C118 O122 C123 118.9(8) . . ?
O122 C123 H12D 109.5 . . ?
O122 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
O122 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C136 C131 C132 119.2(9) . . ?
C136 C131 C101 119.7(8) . . ?
C132 C131 C101 120.9(9) . . ?
C133 C132 C131 120.9(9) . . ?
C133 C132 H132 119.6 . . ?
C131 C132 H132 119.6 . . ?
C132 C133 C134 120.2(8) . . ?
C132 C133 H133 119.9 . . ?
C134 C133 H133 119.9 . . ?
C135 C134 C133 118.9(9) . . ?
C135 C134 H134 120.5 . . ?
C133 C134 H134 120.5 . . ?
C134 C135 C136 122.9(9) . . ?
C134 C135 H135 118.6 . . ?
C136 C135 H135 118.6 . . ?
C131 C136 C135 117.8(8) . . ?
C131 C136 C137 119.6(8) . . ?
C135 C136 C137 122.4(8) . . ?
C138 C137 C107 119.4(7) . . ?
C138 C137 C136 122.8(7) . . ?
C107 C137 C136 117.7(7) . . ?
C139 C138 C137 118.7(7) . . ?
C139 C138 C144 118.9(7) . . ?
C137 C138 C144 121.9(7) . . ?
C109 C139 C138 122.7(8) . . ?
C109 C139 C140 118.2(7) . . ?
C138 C139 C140 118.8(7) . . ?
O141 C140 O142 124.6(8) . . ?
O141 C140 C139 125.0(8) . . ?
O142 C140 C139 110.4(7) . . ?
C140 O142 C143 115.6(7) . . ?
O142 C143 H14A 109.5 . . ?
O142 C143 H14B 109.5 . . ?
H14A C143 H14B 109.5 . . ?
O142 C143 H14C 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
C149 C144 C145 121.5(8) . . ?
C149 C144 C138 122.2(8) . . ?
C145 C144 C138 116.2(7) . . ?
C146 C145 C144 118.2(8) . . ?
C146 C145 H145 120.9 . . ?
C144 C145 H145 120.9 . . ?
O150 C146 C147 113.9(7) . . ?
O150 C146 C145 124.9(8) . . ?
C147 C146 C145 121.1(8) . . ?
C148 C147 C146 119.0(8) . . ?
C148 C147 H147 120.5 . . ?
C146 C147 H147 120.5 . . ?
O152 C148 C147 113.3(7) . . ?
O152 C148 C149 125.5(8) . . ?
C147 C148 C149 121.1(8) . . ?
C144 C149 C148 118.9(8) . . ?
C144 C149 H149 120.5 . . ?
C148 C149 H149 120.5 . . ?
C146 O150 C151 117.7(7) . . ?
O150 C151 H15A 109.5 . . ?
O150 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
O150 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C148 O152 C153 118.5(7) . . ?
O152 C153 H15D 109.5 . . ?
O152 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
O152 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 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
C31 C1 C2 C3 172.9(10) . . . . ?
C6 C1 C2 C3 0.0(16) . . . . ?
C1 C2 C3 C4 -3.7(16) . . . . ?
C2 C3 C4 C5 4.0(16) . . . . ?
C3 C4 C5 C6 -0.6(16) . . . . ?
C4 C5 C6 C1 -3.0(16) . . . . ?
C4 C5 C6 C7 -177.1(10) . . . . ?
C2 C1 C6 C5 3.3(15) . . . . ?
C31 C1 C6 C5 -169.6(10) . . . . ?
C2 C1 C6 C7 177.7(9) . . . . ?
C31 C1 C6 C7 4.9(15) . . . . ?
C5 C6 C7 C37 154.1(10) . . . . ?
C1 C6 C7 C37 -20.2(13) . . . . ?
C5 C6 C7 C8 -24.3(15) . . . . ?
C1 C6 C7 C8 161.4(9) . . . . ?
C37 C7 C8 C9 -6.7(13) . . . . ?
C6 C7 C8 C9 171.7(9) . . . . ?
C37 C7 C8 C14 166.5(8) . . . . ?
C6 C7 C8 C14 -15.1(14) . . . . ?
C7 C8 C9 C39 1.0(13) . . . . ?
C14 C8 C9 C39 -172.6(8) . . . . ?
C7 C8 C9 C10 175.3(8) . . . . ?
C14 C8 C9 C10 1.7(12) . . . . ?
C39 C9 C10 O11 91.1(11) . . . . ?
C8 C9 C10 O11 -83.4(11) . . . . ?
C39 C9 C10 O12 -86.9(9) . . . . ?
C8 C9 C10 O12 98.6(9) . . . . ?
O11 C10 O12 C13 -8.8(12) . . . . ?
C9 C10 O12 C13 169.2(7) . . . . ?
C9 C8 C14 C19 -61.8(13) . . . . ?
C7 C8 C14 C19 125.0(10) . . . . ?
C9 C8 C14 C15 118.0(10) . . . . ?
C7 C8 C14 C15 -55.2(13) . . . . ?
C19 C14 C15 C16 -0.2(14) . . . . ?
C8 C14 C15 C16 180.0(8) . . . . ?
C14 C15 C16 O20 -178.2(9) . . . . ?
C14 C15 C16 C17 -1.2(14) . . . . ?
O20 C16 C17 C18 -178.9(9) . . . . ?
C15 C16 C17 C18 3.8(15) . . . . ?
C16 C17 C18 O22 178.8(9) . . . . ?
C16 C17 C18 C19 -5.0(14) . . . . ?
C15 C14 C19 C18 -1.1(14) . . . . ?
C8 C14 C19 C18 178.8(9) . . . . ?
O22 C18 C19 C14 179.4(9) . . . . ?
C17 C18 C19 C14 3.7(14) . . . . ?
C17 C16 O20 C21 177.7(9) . . . . ?
C15 C16 O20 C21 -5.1(15) . . . . ?
C17 C18 O22 C23 -163.2(10) . . . . ?
C19 C18 O22 C23 20.9(15) . . . . ?
C2 C1 C31 C32 17.2(16) . . . . ?
C6 C1 C31 C32 -170.2(10) . . . . ?
C2 C1 C31 C36 -158.5(10) . . . . ?
C6 C1 C31 C36 14.2(15) . . . . ?
C36 C31 C32 C33 2.8(15) . . . . ?
C1 C31 C32 C33 -173.0(10) . . . . ?
C31 C32 C33 C34 2.5(16) . . . . ?
C32 C33 C34 C35 -3.5(16) . . . . ?
C33 C34 C35 C36 -0.8(15) . . . . ?
C33 C34 C35 C45 174.5(10) . . . . ?
C32 C31 C36 C35 -7.0(14) . . . . ?
C1 C31 C36 C35 168.8(9) . . . . ?
C32 C31 C36 C37 166.8(9) . . . . ?
C1 C31 C36 C37 -17.4(14) . . . . ?
C34 C35 C36 C31 6.1(14) . . . . ?
C45 C35 C36 C31 -169.4(9) . . . . ?
C34 C35 C36 C37 -167.5(9) . . . . ?
C45 C35 C36 C37 17.0(13) . . . . ?
C8 C7 C37 C38 11.4(13) . . . . ?
C6 C7 C37 C38 -167.0(9) . . . . ?
C8 C7 C37 C36 -164.3(8) . . . . ?
C6 C7 C37 C36 17.3(13) . . . . ?
C31 C36 C37 C38 -174.2(8) . . . . ?
C35 C36 C37 C38 -0.4(13) . . . . ?
C31 C36 C37 C7 1.5(13) . . . . ?
C35 C36 C37 C7 175.3(9) . . . . ?
C7 C37 C38 C39 -10.2(13) . . . . ?
C36 C37 C38 C39 165.6(8) . . . . ?
C7 C37 C38 C44 166.9(9) . . . . ?
C36 C37 C38 C44 -17.3(13) . . . . ?
C37 C38 C39 C9 4.5(13) . . . . ?
C44 C38 C39 C9 -172.6(9) . . . . ?
C37 C38 C39 C40 -163.0(8) . . . . ?
C44 C38 C39 C40 19.9(13) . . . . ?
C8 C9 C39 C38 0.1(13) . . . . ?
C10 C9 C39 C38 -174.3(8) . . . . ?
C8 C9 C39 C40 168.6(8) . . . . ?
C10 C9 C39 C40 -5.8(12) . . . . ?
C38 C39 C40 O41 -124.8(11) . . . . ?
C9 C39 C40 O41 67.0(12) . . . . ?
C38 C39 C40 O42 59.1(11) . . . . ?
C9 C39 C40 O42 -109.0(9) . . . . ?
O41 C40 O42 C43 -0.2(13) . . . . ?
C39 C40 O42 C43 175.9(8) . . . . ?
C39 C38 C44 C45 -164.0(9) . . . . ?
C37 C38 C44 C45 18.9(14) . . . . ?
C39 C38 C44 C49 21.8(14) . . . . ?
C37 C38 C44 C49 -155.2(9) . . . . ?
C49 C44 C45 C46 -4.7(14) . . . . ?
C38 C44 C45 C46 -178.6(9) . . . . ?
C49 C44 C45 C35 171.7(9) . . . . ?
C38 C44 C45 C35 -2.2(14) . . . . ?
C34 C35 C45 C44 169.4(10) . . . . ?
C36 C35 C45 C44 -15.3(14) . . . . ?
C34 C35 C45 C46 -14.6(16) . . . . ?
C36 C35 C45 C46 160.7(10) . . . . ?
C44 C45 C46 O50 -175.7(9) . . . . ?
C35 C45 C46 O50 8.2(15) . . . . ?
C44 C45 C46 C47 3.6(15) . . . . ?
C35 C45 C46 C47 -172.5(10) . . . . ?
O50 C46 C47 C48 176.6(10) . . . . ?
C45 C46 C47 C48 -2.7(15) . . . . ?
C46 C47 C48 O51 -179.9(9) . . . . ?
C46 C47 C48 C49 2.6(15) . . . . ?
C47 C48 C49 C44 -3.7(15) . . . . ?
O51 C48 C49 C44 179.1(9) . . . . ?
C45 C44 C49 C48 4.9(15) . . . . ?
C38 C44 C49 C48 178.9(9) . . . . ?
C47 C46 O50 C51 -12.5(15) . . . . ?
C45 C46 O50 C51 166.8(10) . . . . ?
C47 C48 O51 C53 161.8(10) . . . . ?
C49 C48 O51 C53 -20.9(15) . . . . ?
C106 C101 C102 C103 -0.1(15) . . . . ?
C131 C101 C102 C103 178.1(9) . . . . ?
C101 C102 C103 C104 -3.5(15) . . . . ?
C102 C103 C104 C105 -0.1(15) . . . . ?
C103 C104 C105 C106 6.9(14) . . . . ?
C103 C104 C105 C119 -172.4(9) . . . . ?
C104 C105 C106 C101 -10.4(13) . . . . ?
C119 C105 C106 C101 168.9(9) . . . . ?
C104 C105 C106 C107 166.4(8) . . . . ?
C119 C105 C106 C107 -14.2(13) . . . . ?
C102 C101 C106 C105 7.3(14) . . . . ?
C131 C101 C106 C105 -171.0(9) . . . . ?
C102 C101 C106 C107 -169.5(9) . . . . ?
C131 C101 C106 C107 12.2(13) . . . . ?
C105 C106 C107 C108 2.4(12) . . . . ?
C101 C106 C107 C108 179.3(8) . . . . ?
C105 C106 C107 C137 -172.2(8) . . . . ?
C101 C106 C107 C137 4.7(13) . . . . ?
C106 C107 C108 C109 -165.8(8) . . . . ?
C137 C107 C108 C109 8.8(12) . . . . ?
C106 C107 C108 C114 14.9(12) . . . . ?
C137 C107 C108 C114 -170.5(8) . . . . ?
C107 C108 C109 C139 -3.0(12) . . . . ?
C114 C108 C109 C139 176.3(8) . . . . ?
C107 C108 C109 C110 167.5(8) . . . . ?
C114 C108 C109 C110 -13.2(13) . . . . ?
C139 C109 C110 O111 -66.4(13) . . . . ?
C108 C109 C110 O111 122.8(11) . . . . ?
C139 C109 C110 O112 107.4(9) . . . . ?
C108 C109 C110 O112 -63.4(11) . . . . ?
O111 C110 O112 C113 1.2(13) . . . . ?
C109 C110 O112 C113 -172.8(7) . . . . ?
C109 C108 C114 C119 160.0(9) . . . . ?
C107 C108 C114 C119 -20.7(13) . . . . ?
C109 C108 C114 C115 -22.5(14) . . . . ?
C107 C108 C114 C115 156.8(9) . . . . ?
C119 C114 C115 C116 -3.8(16) . . . . ?
C108 C114 C115 C116 178.7(9) . . . . ?
C114 C115 C116 O120 179.6(10) . . . . ?
C114 C115 C116 C117 -1.1(16) . . . . ?
O120 C116 C117 C118 -177.4(9) . . . . ?
C115 C116 C117 C118 3.3(16) . . . . ?
C116 C117 C118 O122 176.6(10) . . . . ?
C116 C117 C118 C119 -0.5(16) . . . . ?
C115 C114 C119 C118 6.3(15) . . . . ?
C108 C114 C119 C118 -176.3(9) . . . . ?
C115 C114 C119 C105 -168.3(9) . . . . ?
C108 C114 C119 C105 9.2(15) . . . . ?
C117 C118 C119 C114 -4.1(15) . . . . ?
O122 C118 C119 C114 178.6(9) . . . . ?
C117 C118 C119 C105 170.1(10) . . . . ?
O122 C118 C119 C105 -7.1(15) . . . . ?
C106 C105 C119 C114 8.3(14) . . . . ?
C104 C105 C119 C114 -172.4(9) . . . . ?
C106 C105 C119 C118 -165.8(9) . . . . ?
C104 C105 C119 C118 13.5(16) . . . . ?
C115 C116 O120 C121 18.9(15) . . . . ?
C117 C116 O120 C121 -160.4(10) . . . . ?
C117 C118 O122 C123 3.5(15) . . . . ?
C119 C118 O122 C123 -179.2(10) . . . . ?
C102 C101 C131 C136 168.1(10) . . . . ?
C106 C101 C131 C136 -13.6(14) . . . . ?
C102 C101 C131 C132 -16.0(15) . . . . ?
C106 C101 C131 C132 162.3(9) . . . . ?
C136 C131 C132 C133 0.9(14) . . . . ?
C101 C131 C132 C133 -175.1(9) . . . . ?
C131 C132 C133 C134 2.2(14) . . . . ?
C132 C133 C134 C135 -2.9(14) . . . . ?
C133 C134 C135 C136 0.6(15) . . . . ?
C132 C131 C136 C135 -3.1(14) . . . . ?
C101 C131 C136 C135 172.9(9) . . . . ?
C132 C131 C136 C137 -177.8(8) . . . . ?
C101 C131 C136 C137 -1.8(14) . . . . ?
C134 C135 C136 C131 2.4(14) . . . . ?
C134 C135 C136 C137 177.0(9) . . . . ?
C108 C107 C137 C138 -11.4(12) . . . . ?
C106 C107 C137 C138 163.2(8) . . . . ?
C108 C107 C137 C136 165.6(8) . . . . ?
C106 C107 C137 C136 -19.8(12) . . . . ?
C131 C136 C137 C138 -164.8(9) . . . . ?
C135 C136 C137 C138 20.7(14) . . . . ?
C131 C136 C137 C107 18.3(13) . . . . ?
C135 C136 C137 C107 -156.1(9) . . . . ?
C107 C137 C138 C139 8.1(12) . . . . ?
C136 C137 C138 C139 -168.8(8) . . . . ?
C107 C137 C138 C144 -163.8(8) . . . . ?
C136 C137 C138 C144 19.4(13) . . . . ?
C108 C109 C139 C138 -0.3(13) . . . . ?
C110 C109 C139 C138 -171.6(8) . . . . ?
C108 C109 C139 C140 174.2(7) . . . . ?
C110 C109 C139 C140 2.9(11) . . . . ?
C137 C138 C139 C109 -2.2(13) . . . . ?
C144 C138 C139 C109 169.9(8) . . . . ?
C137 C138 C139 C140 -176.7(7) . . . . ?
C144 C138 C139 C140 -4.6(12) . . . . ?
C109 C139 C140 O141 -89.4(10) . . . . ?
C138 C139 C140 O141 85.3(11) . . . . ?
C109 C139 C140 O142 89.9(9) . . . . ?
C138 C139 C140 O142 -95.3(9) . . . . ?
O141 C140 O142 C143 5.9(12) . . . . ?
C139 C140 O142 C143 -173.4(7) . . . . ?
C139 C138 C144 C149 64.2(12) . . . . ?
C137 C138 C144 C149 -124.0(10) . . . . ?
C139 C138 C144 C145 -113.3(9) . . . . ?
C137 C138 C144 C145 58.5(12) . . . . ?
C149 C144 C145 C146 3.0(14) . . . . ?
C138 C144 C145 C146 -179.5(8) . . . . ?
C144 C145 C146 O150 178.3(9) . . . . ?
C144 C145 C146 C147 -2.4(14) . . . . ?
O150 C146 C147 C148 -179.3(9) . . . . ?
C145 C146 C147 C148 1.4(14) . . . . ?
C146 C147 C148 O152 -178.8(9) . . . . ?
C146 C147 C148 C149 -0.8(14) . . . . ?
C145 C144 C149 C148 -2.5(14) . . . . ?
C138 C144 C149 C148 -179.8(8) . . . . ?
O152 C148 C149 C144 179.1(9) . . . . ?
C147 C148 C149 C144 1.3(14) . . . . ?
C147 C146 O150 C151 -175.1(9) . . . . ?
C145 C146 O150 C151 4.2(15) . . . . ?
C147 C148 O152 C153 174.7(11) . . . . ?
C149 C148 O152 C153 -3.2(16) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR RM40                                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_MD242
_database_code_depnum_ccdc_archive 'CCDC 1973069'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;CDIFX, Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H15 O P, C H2 Cl2'
_chemical_formula_sum            'C27 H17 Cl2 O P'
_chemical_formula_weight         459.27
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.7006(4)
_cell_length_b                   19.7017(12)
_cell_length_c                   27.3827(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4154.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       board
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1888
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.408
_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  0.813
_exptl_absorpt_correction_T_max  0.976

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_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_reflns_av_r_equivalents  0.0415
_diffrn_reflns_av_uneti/neti     0.0304
_diffrn_reflns_number            24415
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.936
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.973
_reflns_number_total             4612
_reflns_number_gt                3800
_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); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            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)+(0.0694P)²+10.7634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4612
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.078

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



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

#------------------------------------------------------------------------------#
#               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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C2 C 0.1231(4) 0.35175(15) 0.56990(10) 0.0254(6) Uani 1 1 d . . . . .
C3 C 0.0190(4) 0.40391(17) 0.55278(13) 0.0388(8) Uani 1 1 d . . . . .
H3 H 0.056350 0.449651 0.555990 0.047 Uiso 1 1 calc R U . . .
C4 C -0.1393(5) 0.38975(18) 0.53101(14) 0.0442(9) Uani 1 1 d . . . . .
H4 H -0.210296 0.425738 0.519410 0.053 Uiso 1 1 calc R U . . .
C5 C -0.1937(4) 0.32352(18) 0.52619(13) 0.0382(8) Uani 1 1 d . . . . .
H5 H -0.302129 0.313914 0.511154 0.046 Uiso 1 1 calc R U . . .
C6 C -0.0918(4) 0.27121(17) 0.54304(12) 0.0370(7) Uani 1 1 d . . . . .
H6 H -0.129760 0.225576 0.539646 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0670(4) 0.28516(16) 0.56504(11) 0.0297(6) Uani 1 1 d . . . . .
H7 H 0.137167 0.249028 0.576782 0.036 Uiso 1 1 calc R U . . .
C007 C 0.3899(3) 0.31411(13) 0.68037(9) 0.0201(5) Uani 1 1 d . . . . .
C11 C 0.4077(3) 0.30114(13) 0.63097(10) 0.0223(5) Uani 1 1 d . . . . .
C12 C 0.4850(4) 0.23954(15) 0.61619(11) 0.0276(6) Uani 1 1 d . . . . .
H12 H 0.498710 0.229350 0.582502 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5403(4) 0.19450(15) 0.65119(11) 0.0283(6) Uani 1 1 d . . . . .
H13 H 0.592399 0.153098 0.641109 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5224(3) 0.20767(14) 0.70188(10) 0.0238(6) Uani 1 1 d . . . . .
C15 C 0.5808(4) 0.16248(14) 0.73856(11) 0.0287(6) Uani 1 1 d . . . . .
H15 H 0.635335 0.121010 0.729734 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5585(4) 0.17857(15) 0.78661(12) 0.0309(7) Uani 1 1 d . . . . .
H16 H 0.597414 0.147677 0.810895 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4797(4) 0.23954(16) 0.80111(11) 0.0295(6) Uani 1 1 d . . . . .
H17 H 0.465950 0.248880 0.834923 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4216(3) 0.28637(14) 0.76712(10) 0.0225(5) Uani 1 1 d . . . . .
C19 C 0.4442(3) 0.26911(13) 0.71684(9) 0.0197(5) Uani 1 1 d . . . . .
C21 C 0.2715(3) 0.41979(14) 0.65393(10) 0.0227(5) Uani 1 1 d . . . . .
C22 C 0.1980(4) 0.48386(14) 0.66308(11) 0.0277(6) Uani 1 1 d . . . . .
H22 H 0.166326 0.512911 0.636856 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1727(4) 0.50370(15) 0.71081(11) 0.0293(6) Uani 1 1 d . . . . .
H23 H 0.123984 0.547160 0.716991 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2164(3) 0.46187(14) 0.75100(11) 0.0260(6) Uani 1 1 d . . . . .
C25 C 0.1897(4) 0.48047(16) 0.80061(12) 0.0321(7) Uani 1 1 d . . . . .
H25 H 0.139819 0.523256 0.808328 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2355(4) 0.43697(18) 0.83708(11) 0.0341(7) Uani 1 1 d . . . . .
H26 H 0.215972 0.449967 0.870038 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3108(4) 0.37344(17) 0.82734(11) 0.0302(6) Uani 1 1 d . . . . .
H27 H 0.341586 0.344582 0.853755 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3410(3) 0.35222(15) 0.77998(10) 0.0236(6) Uani 1 1 d . . . . .
C29 C 0.2912(3) 0.39753(13) 0.74176(10) 0.0208(5) Uani 1 1 d . . . . .
C30 C 0.3141(3) 0.37897(13) 0.69276(10) 0.0200(5) Uani 1 1 d . . . . .
C101 C 0.5722(7) 0.55914(19) 0.54937(13) 0.0583(13) Uani 1 1 d . . . . .
H10A H 0.548965 0.571722 0.514986 0.070 Uiso 1 1 calc R U . . .
H10B H 0.548840 0.509974 0.552950 0.070 Uiso 1 1 calc R U . . .
O1 O 0.4443(3) 0.40916(10) 0.56343(7) 0.0279(5) Uani 1 1 d . . . . .
P1 P 0.32551(9) 0.37440(4) 0.59824(3) 0.02205(18) Uani 1 1 d . . . . .
Cl1 Cl 0.7939(2) 0.57504(6) 0.56282(5) 0.0799(5) Uani 1 1 d . . . . .
Cl2 Cl 0.4310(3) 0.60451(6) 0.58754(5) 0.0963(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
C2 C3 1.385(4) . ?
C2 C7 1.388(4) . ?
C2 P1 1.797(3) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C007 C11 1.384(4) . ?
C007 C19 1.400(4) . ?
C007 C30 1.445(4) . ?
C11 C12 1.411(4) . ?
C11 P1 1.813(3) . ?
C12 C13 1.374(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(4) . ?
C13 H13 0.9500 . ?
C14 C19 1.412(4) . ?
C14 C15 1.416(4) . ?
C15 C16 1.364(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.429(4) . ?
C18 C28 1.480(4) . ?
C21 C30 1.373(4) . ?
C21 C22 1.406(4) . ?
C21 P1 1.816(3) . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(4) . ?
C23 H23 0.9500 . ?
C24 C29 1.415(4) . ?
C24 C25 1.422(4) . ?
C25 C26 1.363(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.405(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.428(4) . ?
C29 C30 1.402(4) . ?
C101 Cl2 1.753(5) . ?
C101 Cl1 1.774(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
O1 P1 1.488(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
C3 C2 C7 119.3(3) . . ?
C3 C2 P1 117.6(2) . . ?
C7 C2 P1 123.1(2) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.2(3) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C11 C007 C19 123.4(2) . . ?
C11 C007 C30 115.6(2) . . ?
C19 C007 C30 120.9(2) . . ?
C007 C11 C12 118.7(3) . . ?
C007 C11 P1 107.57(19) . . ?
C12 C11 P1 133.7(2) . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 122.3(3) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C19 C14 C15 117.9(3) . . ?
C19 C14 C13 118.8(3) . . ?
C15 C14 C13 123.2(3) . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.8(3) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 116.7(3) . . ?
C17 C18 C28 124.0(3) . . ?
C19 C18 C28 119.3(2) . . ?
C007 C19 C14 117.6(2) . . ?
C007 C19 C18 120.0(2) . . ?
C14 C19 C18 122.4(2) . . ?
C30 C21 C22 119.0(3) . . ?
C30 C21 P1 107.9(2) . . ?
C22 C21 P1 133.2(2) . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 122.6(3) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C29 C24 C23 118.7(3) . . ?
C29 C24 C25 117.4(3) . . ?
C23 C24 C25 123.9(3) . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.9(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 117.0(3) . . ?
C27 C28 C18 124.0(3) . . ?
C29 C28 C18 119.1(2) . . ?
C30 C29 C24 117.1(3) . . ?
C30 C29 C28 120.3(2) . . ?
C24 C29 C28 122.6(3) . . ?
C21 C30 C29 123.9(3) . . ?
C21 C30 C007 115.6(2) . . ?
C29 C30 C007 120.4(2) . . ?
Cl2 C101 Cl1 112.5(2) . . ?
Cl2 C101 H10A 109.1 . . ?
Cl1 C101 H10A 109.1 . . ?
Cl2 C101 H10B 109.1 . . ?
Cl1 C101 H10B 109.1 . . ?
H10A C101 H10B 107.8 . . ?
O1 P1 C2 111.77(12) . . ?
O1 P1 C11 117.93(12) . . ?
C2 P1 C11 108.56(13) . . ?
O1 P1 C21 116.88(12) . . ?
C2 P1 C21 106.63(13) . . ?
C11 P1 C21 93.26(12) . . ?

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
C7 C2 C3 C4 -0.1(5) . . . . ?
P1 C2 C3 C4 -179.4(3) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C3 C2 C7 C6 0.3(5) . . . . ?
P1 C2 C7 C6 179.5(2) . . . . ?
C5 C6 C7 C2 -0.2(5) . . . . ?
C19 C007 C11 C12 -0.2(4) . . . . ?
C30 C007 C11 C12 178.3(2) . . . . ?
C19 C007 C11 P1 -178.3(2) . . . . ?
C30 C007 C11 P1 0.2(3) . . . . ?
C007 C11 C12 C13 -0.1(4) . . . . ?
P1 C11 C12 C13 177.4(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C19 0.3(4) . . . . ?
C12 C13 C14 C15 -179.0(3) . . . . ?
C19 C14 C15 C16 0.9(4) . . . . ?
C13 C14 C15 C16 -179.8(3) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C16 C17 C18 C28 -178.6(3) . . . . ?
C11 C007 C19 C14 0.5(4) . . . . ?
C30 C007 C19 C14 -177.9(2) . . . . ?
C11 C007 C19 C18 179.9(2) . . . . ?
C30 C007 C19 C18 1.4(4) . . . . ?
C15 C14 C19 C007 178.8(2) . . . . ?
C13 C14 C19 C007 -0.6(4) . . . . ?
C15 C14 C19 C18 -0.5(4) . . . . ?
C13 C14 C19 C18 -179.9(2) . . . . ?
C17 C18 C19 C007 -179.5(2) . . . . ?
C28 C18 C19 C007 -0.2(4) . . . . ?
C17 C18 C19 C14 -0.2(4) . . . . ?
C28 C18 C19 C14 179.0(2) . . . . ?
C30 C21 C22 C23 0.6(4) . . . . ?
P1 C21 C22 C23 179.8(2) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C22 C23 C24 C29 0.9(4) . . . . ?
C22 C23 C24 C25 -179.1(3) . . . . ?
C29 C24 C25 C26 0.0(4) . . . . ?
C23 C24 C25 C26 179.9(3) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C26 C27 C28 C18 179.3(3) . . . . ?
C17 C18 C28 C27 -1.7(4) . . . . ?
C19 C18 C28 C27 179.0(3) . . . . ?
C17 C18 C28 C29 177.9(2) . . . . ?
C19 C18 C28 C29 -1.3(4) . . . . ?
C23 C24 C29 C30 -1.1(4) . . . . ?
C25 C24 C29 C30 178.8(2) . . . . ?
C23 C24 C29 C28 179.4(2) . . . . ?
C25 C24 C29 C28 -0.7(4) . . . . ?
C27 C28 C29 C30 -178.6(2) . . . . ?
C18 C28 C29 C30 1.8(4) . . . . ?
C27 C28 C29 C24 0.8(4) . . . . ?
C18 C28 C29 C24 -178.8(2) . . . . ?
C22 C21 C30 C29 -1.0(4) . . . . ?
P1 C21 C30 C29 179.7(2) . . . . ?
C22 C21 C30 C007 -179.7(2) . . . . ?
P1 C21 C30 C007 1.0(3) . . . . ?
C24 C29 C30 C21 1.3(4) . . . . ?
C28 C29 C30 C21 -179.3(2) . . . . ?
C24 C29 C30 C007 179.9(2) . . . . ?
C28 C29 C30 C007 -0.6(4) . . . . ?
C11 C007 C30 C21 -0.8(3) . . . . ?
C19 C007 C30 C21 177.8(2) . . . . ?
C11 C007 C30 C29 -179.6(2) . . . . ?
C19 C007 C30 C29 -1.0(4) . . . . ?
C3 C2 P1 O1 -62.9(3) . . . . ?
C7 C2 P1 O1 117.8(3) . . . . ?
C3 C2 P1 C11 165.3(2) . . . . ?
C7 C2 P1 C11 -14.0(3) . . . . ?
C3 C2 P1 C21 65.9(3) . . . . ?
C7 C2 P1 C21 -113.4(3) . . . . ?
C007 C11 P1 O1 123.15(19) . . . . ?
C12 C11 P1 O1 -54.5(3) . . . . ?
C007 C11 P1 C2 -108.5(2) . . . . ?
C12 C11 P1 C2 73.8(3) . . . . ?
C007 C11 P1 C21 0.3(2) . . . . ?
C12 C11 P1 C21 -177.4(3) . . . . ?
C30 C21 P1 O1 -124.41(19) . . . . ?
C22 C21 P1 O1 56.3(3) . . . . ?
C30 C21 P1 C2 109.8(2) . . . . ?
C22 C21 P1 C2 -69.5(3) . . . . ?
C30 C21 P1 C11 -0.7(2) . . . . ?
C22 C21 P1 C11 -180.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7 Cl2 0.95 2.91 3.612(3) 131.7 8_655 yes
C101 H10A O1 0.99 2.18 3.154(4) 167.3 5_666 yes
C101 H10B O1 0.99 2.16 3.138(4) 168.4 . yes

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#===END OF CIF FILE FOR MD242                                                  #
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