# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1554286'
_audit_update_record             
;
2017-06-05 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   12.3117(7)
_cell_length_b                   20.2840(7)
_cell_length_c                   18.3956(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.3246(18)
_cell_angle_gamma                90
_cell_volume                     4335.1(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c '
_symmetry_space_group_name_Hall  'C -2yc '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
x,-y,z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C44 H58 O4 S3'
_chemical_formula_moiety         'C44 H58 O4 S3'
_chemical_compound_source        ?
_chemical_formula_weight         747.14


_cell_measurement_reflns_used    119
_cell_measurement_theta_min      5
_cell_measurement_theta_max      74
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.270
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_max          0.399

_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608.006
_exptl_absorpt_coefficient_mu    1.856

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.61
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            55684
_reflns_number_total             7775
_diffrn_reflns_av_R_equivalents  0.027


_diffrn_reflns_theta_min         4.359
_diffrn_reflns_theta_max         68.487
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        68.487
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              -22
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   2.96
_oxford_diffrn_Wilson_scale      65.81

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.26
_refine_diff_density_max         0.22


_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7775
_refine_ls_number_restraints     204
_refine_ls_number_parameters     587
_oxford_refine_ls_R_factor_ref   0.0261
_refine_ls_wR_factor_ref         0.0697
_refine_ls_goodness_of_fit_ref   0.9702
_refine_ls_shift/su_max          0.0022933
_refine_ls_shift/su_mean         0.0001468


_oxford_reflns_number_all        7775
_refine_ls_R_factor_all          0.0261
_refine_ls_wR_factor_all         0.0697

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7722
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_gt          0.0692

_refine_ls_abs_structure_Flack   0.064(8)
_refine_ls_abs_structure_details 'Flack (1983), 3789 Friedel-pairs'
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 7.52 11.8 5.91 1.61 
;

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C -0.59138(16) 0.61002(9) 0.31521(11) 0.0444 1.0000 Uani . . . . . .
C2 C -0.66938(16) 0.55883(9) 0.29747(11) 0.0472 1.0000 Uani . . . . . .
C3 C -0.65704(15) 0.50406(9) 0.25522(10) 0.0419 1.0000 Uani . . . . . .
C4 C -0.56153(14) 0.50350(9) 0.23068(10) 0.0393 1.0000 Uani . . . . . .
C5 C -0.48209(15) 0.55444(8) 0.24756(10) 0.0379 1.0000 Uani . . . . . .
S6 S -0.35657(7) 0.54863(2) 0.22022(5) 0.0413 1.0000 Uani . . . . . .
C7 C -0.25056(14) 0.53777(7) 0.31223(10) 0.0315 1.0000 Uani . . . . . .
C8 C -0.27788(14) 0.51539(7) 0.37525(10) 0.0313 1.0000 Uani . . . . . .
C9 C -0.19565(14) 0.50930(7) 0.44813(10) 0.0318 1.0000 Uani . . . . . .
C10 C -0.08185(14) 0.52305(7) 0.45519(10) 0.0337 1.0000 Uani . . . . . .
C11 C -0.05284(14) 0.54505(7) 0.39249(10) 0.0345 1.0000 Uani . . . . . .
S12 S 0.09398(8) 0.56103(2) 0.40373(6) 0.0480 1.0000 Uani . . . . . .
C13 C 0.12262(14) 0.63280(8) 0.46264(10) 0.0353 1.0000 Uani . . . . . .
C14 C 0.04121(14) 0.66678(7) 0.48465(10) 0.0361 1.0000 Uani . . . . . .
C15 C 0.06987(15) 0.72314(7) 0.53006(10) 0.0379 1.0000 Uani . . . . . .
C16 C 0.18326(16) 0.74566(8) 0.55151(11) 0.0392 1.0000 Uani . . . . . .
C17 C 0.26560(15) 0.71265(8) 0.52893(10) 0.0387 1.0000 Uani . . . . . .
S18 S 0.40808(8) 0.74487(2) 0.55608(6) 0.0478 1.0000 Uani . . . . . .
C19 C 0.40478(15) 0.78686(8) 0.47033(10) 0.0376 1.0000 Uani . . . . . .
C20 C 0.31687(15) 0.78142(7) 0.40138(10) 0.0373 1.0000 Uani . . . . . .
C21 C 0.31470(16) 0.81777(8) 0.33601(11) 0.0406 1.0000 Uani . . . . . .
C22 C 0.40668(18) 0.86016(8) 0.34403(12) 0.0480 1.0000 Uani . . . . . .
C23 C 0.49676(18) 0.86577(8) 0.41272(13) 0.0493 1.0000 Uani . . . . . .
C24 C 0.49732(16) 0.82932(8) 0.47642(11) 0.0417 1.0000 Uani . . . . . .
C25 C 0.23625(14) 0.65561(9) 0.48513(9) 0.0364 1.0000 Uani . . . . . .
C26 C -0.13662(15) 0.55334(7) 0.32072(10) 0.0328 1.0000 Uani . . . . . .
C27 C -0.49619(15) 0.60879(8) 0.29062(10) 0.0383 1.0000 Uani . . . . . .
O28 O 0.58124(13) 0.83139(7) 0.54726(10) 0.0558 1.0000 Uani . . . . . .
C29 C 0.66708(18) 0.88033(10) 0.56076(17) 0.0674 1.0000 Uani . . . . . .
O30 O 0.31303(12) 0.62316(7) 0.45795(8) 0.0495 1.0000 Uani . . . . . .
C31 C 0.3831(2) 0.57585(14) 0.51014(15) 0.0687 1.0000 Uani . . . . . .
O32 O -0.11036(12) 0.57452(6) 0.25797(8) 0.0467 1.0000 Uani . . . . . .
C33 C -0.1062(2) 0.64527(12) 0.25269(14) 0.0671 1.0000 Uani . . . . . .
O34 O -0.41253(12) 0.65591(6) 0.30710(9) 0.0476 1.0000 Uani . . . . . .
C35 C -0.4224(2) 0.70886(11) 0.35556(16) 0.0669 1.0000 Uani . . . . . .
C36 C -0.74241(17) 0.44659(10) 0.24017(12) 0.0553 1.0000 Uani D U . . . .
C37 C -0.7266(6) 0.4177(3) 0.3194(3) 0.1005 0.589(7) Uani D U P 1 1 .
C38 C -0.8643(3) 0.4762(3) 0.2129(4) 0.0890 0.589(7) Uani D U P 1 1 .
C39 C -0.7218(6) 0.3958(4) 0.1890(5) 0.1282 0.589(7) Uani D U P 1 1 .
C137 C -0.6792(7) 0.3811(3) 0.2708(8) 0.1468 0.411(7) Uani D U P 1 2 .
C138 C -0.8410(7) 0.4494(5) 0.2724(6) 0.1029 0.411(7) Uani D U P 1 2 .
C139 C -0.7989(9) 0.4357(5) 0.1525(3) 0.0984 0.411(7) Uani D U P 1 2 .
C40 C -0.23165(14) 0.48986(7) 0.51694(10) 0.0403 1.0000 Uani D U . . . .
C41 C -0.3133(3) 0.54292(16) 0.52586(19) 0.0564 0.608(5) Uani D U P 2 1 .
C42 C -0.2938(6) 0.42484(18) 0.4996(3) 0.0992 0.608(5) Uani D U P 2 1 .
C43 C -0.1277(3) 0.4896(4) 0.5900(2) 0.1139 0.608(5) Uani D U P 2 1 .
C141 C -0.3621(4) 0.4795(5) 0.4988(4) 0.1030 0.392(5) Uani D U P 2 2 .
C142 C -0.1796(7) 0.4237(3) 0.5530(4) 0.0692 0.392(5) Uani D U P 2 2 .
C143 C -0.1958(8) 0.5407(3) 0.5815(4) 0.0855 0.392(5) Uani D U P 2 2 .
C44 C -0.0193(4) 0.75825(16) 0.5611(2) 0.0540 0.735(5) Uani D U P 3 1 .
C45 C -0.1409(4) 0.7330(2) 0.5233(3) 0.0693 0.735(5) Uani D U P 3 1 .
C46 C 0.0169(4) 0.7478(3) 0.6483(2) 0.0998 0.735(5) Uani D U P 3 1 .
C47 C -0.0157(4) 0.83266(15) 0.5485(4) 0.1038 0.735(5) Uani D U P 3 1 .
C144 C -0.0234(9) 0.7620(4) 0.5391(4) 0.0547 0.265(5) Uani D U P 3 2 .
C145 C -0.1148(12) 0.7181(6) 0.5540(9) 0.0695 0.265(5) Uani D U P 3 2 .
C146 C 0.0194(9) 0.8112(6) 0.6056(6) 0.0739 0.265(5) Uani D U P 3 2 .
C147 C -0.0827(9) 0.8041(5) 0.4672(6) 0.0857 0.265(5) Uani D U P 3 2 .
C48 C 0.21364(17) 0.80988(8) 0.26123(11) 0.0486 1.0000 Uani D U . . . .
C49 C 0.2031(3) 0.73808(11) 0.23591(14) 0.0586 0.826(4) Uani D U P 4 1 .
C50 C 0.1015(2) 0.83051(17) 0.27552(17) 0.0730 0.826(4) Uani D U P 4 1 .
C51 C 0.2259(3) 0.85318(15) 0.19625(17) 0.0773 0.826(4) Uani D U P 4 1 .
C149 C 0.1294(9) 0.7549(5) 0.2653(6) 0.0604 0.174(4) Uani D U P 4 2 .
C150 C 0.1504(10) 0.8748(4) 0.2351(7) 0.0644 0.174(4) Uani D U P 4 2 .
C151 C 0.2640(10) 0.7867(6) 0.1985(5) 0.0629 0.174(4) Uani D U P 4 2 .
H11 H -0.6021 0.6466 0.3444 0.0526 1.0000 Uiso R . . . . .
H21 H -0.7337 0.5607 0.3150 0.0548 1.0000 Uiso R . . . . .
H41 H -0.5502 0.4669 0.2018 0.0477 1.0000 Uiso R . . . . .
H81 H -0.3553 0.5035 0.3684 0.0374 1.0000 Uiso R . . . . .
H101 H -0.0234 0.5175 0.5037 0.0414 1.0000 Uiso R . . . . .
H141 H -0.0358 0.6511 0.4686 0.0425 1.0000 Uiso R . . . . .
H161 H 0.2041 0.7842 0.5824 0.0480 1.0000 Uiso R . . . . .
H201 H 0.2552 0.7520 0.3976 0.0435 1.0000 Uiso R . . . . .
H221 H 0.4063 0.8862 0.3010 0.0568 1.0000 Uiso R . . . . .
H231 H 0.5591 0.8946 0.4163 0.0622 1.0000 Uiso R . . . . .
H291 H 0.7196 0.8755 0.6116 0.0839 1.0000 Uiso R . . . . .
H292 H 0.6316 0.9225 0.5554 0.0839 1.0000 Uiso R . . . . .
H293 H 0.7073 0.8763 0.5250 0.0839 1.0000 Uiso R . . . . .
H311 H 0.4343 0.5560 0.4877 0.0812 1.0000 Uiso R . . . . .
H312 H 0.4261 0.5969 0.5570 0.0812 1.0000 Uiso R . . . . .
H313 H 0.3350 0.5430 0.5203 0.0812 1.0000 Uiso R . . . . .
H331 H -0.0877 0.6574 0.2083 0.0826 1.0000 Uiso R . . . . .
H332 H -0.1785 0.6638 0.2496 0.0826 1.0000 Uiso R . . . . .
H333 H -0.0485 0.6613 0.2975 0.0826 1.0000 Uiso R . . . . .
H351 H -0.3601 0.7387 0.3632 0.0766 1.0000 Uiso R . . . . .
H352 H -0.4930 0.7314 0.3322 0.0766 1.0000 Uiso R . . . . .
H353 H -0.4209 0.6915 0.4038 0.0766 1.0000 Uiso R . . . . .
H371 H -0.7770 0.3812 0.3141 0.1235 0.589(7) Uiso R . P 1 1 .
H372 H -0.7420 0.4495 0.3528 0.1235 0.589(7) Uiso R . P 1 1 .
H373 H -0.6491 0.4032 0.3405 0.1235 0.589(7) Uiso R . P 1 1 .
H381 H -0.9205 0.4422 0.2027 0.1104 0.589(7) Uiso R . P 1 1 .
H382 H -0.8732 0.5048 0.2515 0.1104 0.589(7) Uiso R . P 1 1 .
H383 H -0.8739 0.5006 0.1672 0.1104 0.589(7) Uiso R . P 1 1 .
H391 H -0.7757 0.3608 0.1812 0.1349 0.589(7) Uiso R . P 1 1 .
H392 H -0.7313 0.4171 0.1412 0.1349 0.589(7) Uiso R . P 1 1 .
H393 H -0.6458 0.3787 0.2093 0.1349 0.589(7) Uiso R . P 1 1 .
H1371 H -0.7320 0.3455 0.2614 0.1390 0.411(7) Uiso R . P 1 2 .
H1372 H -0.6413 0.3856 0.3247 0.1390 0.411(7) Uiso R . P 1 2 .
H1373 H -0.6238 0.3728 0.2462 0.1390 0.411(7) Uiso R . P 1 2 .
H1381 H -0.8864 0.4106 0.2591 0.1097 0.411(7) Uiso R . P 1 2 .
H1382 H -0.8871 0.4868 0.2510 0.1097 0.411(7) Uiso R . P 1 2 .
H1383 H -0.8114 0.4536 0.3268 0.1097 0.411(7) Uiso R . P 1 2 .
H1391 H -0.8519 0.4000 0.1415 0.1020 0.411(7) Uiso R . P 1 2 .
H1392 H -0.8378 0.4748 0.1296 0.1020 0.411(7) Uiso R . P 1 2 .
H1393 H -0.7390 0.4264 0.1322 0.1020 0.411(7) Uiso R . P 1 2 .
H411 H -0.3376 0.5323 0.5684 0.0736 0.608(5) Uiso R . P 2 1 .
H412 H -0.2748 0.5842 0.5347 0.0736 0.608(5) Uiso R . P 2 1 .
H413 H -0.3784 0.5454 0.4803 0.0736 0.608(5) Uiso R . P 2 1 .
H421 H -0.3168 0.4117 0.5419 0.1232 0.608(5) Uiso R . P 2 1 .
H422 H -0.3594 0.4272 0.4544 0.1232 0.608(5) Uiso R . P 2 1 .
H423 H -0.2409 0.3936 0.4923 0.1232 0.608(5) Uiso R . P 2 1 .
H431 H -0.1503 0.4773 0.6328 0.1274 0.608(5) Uiso R . P 2 1 .
H432 H -0.0942 0.5323 0.5985 0.1274 0.608(5) Uiso R . P 2 1 .
H433 H -0.0730 0.4588 0.5843 0.1274 0.608(5) Uiso R . P 2 1 .
H1411 H -0.3792 0.4674 0.5437 0.1121 0.392(5) Uiso R . P 2 2 .
H1412 H -0.4003 0.5196 0.4789 0.1121 0.392(5) Uiso R . P 2 2 .
H1413 H -0.3876 0.4458 0.4611 0.1121 0.392(5) Uiso R . P 2 2 .
H1421 H -0.2032 0.4126 0.5957 0.0762 0.392(5) Uiso R . P 2 2 .
H1422 H -0.0981 0.4275 0.5696 0.0762 0.392(5) Uiso R . P 2 2 .
H1423 H -0.2036 0.3903 0.5149 0.0762 0.392(5) Uiso R . P 2 2 .
H1431 H -0.2188 0.5276 0.6238 0.1021 0.392(5) Uiso R . P 2 2 .
H1432 H -0.2295 0.5820 0.5625 0.1021 0.392(5) Uiso R . P 2 2 .
H1433 H -0.1143 0.5444 0.5978 0.1021 0.392(5) Uiso R . P 2 2 .
H451 H -0.1924 0.7553 0.5435 0.0945 0.735(5) Uiso R . P 3 1 .
H452 H -0.1637 0.7401 0.4692 0.0945 0.735(5) Uiso R . P 3 1 .
H453 H -0.1422 0.6871 0.5333 0.0945 0.735(5) Uiso R . P 3 1 .
H461 H -0.0365 0.7695 0.6673 0.1067 0.735(5) Uiso R . P 3 1 .
H462 H 0.0919 0.7648 0.6734 0.1067 0.735(5) Uiso R . P 3 1 .
H463 H 0.0161 0.7018 0.6580 0.1067 0.735(5) Uiso R . P 3 1 .
H471 H -0.0691 0.8539 0.5680 0.1131 0.735(5) Uiso R . P 3 1 .
H472 H 0.0597 0.8482 0.5753 0.1131 0.735(5) Uiso R . P 3 1 .
H473 H -0.0348 0.8421 0.4952 0.1131 0.735(5) Uiso R . P 3 1 .
H1451 H -0.1758 0.7428 0.5615 0.0725 0.265(5) Uiso R . P 3 2 .
H1452 H -0.0815 0.6903 0.5971 0.0725 0.265(5) Uiso R . P 3 2 .
H1453 H -0.1439 0.6920 0.5088 0.0725 0.265(5) Uiso R . P 3 2 .
H1461 H -0.0423 0.8364 0.6114 0.0859 0.265(5) Uiso R . P 3 2 .
H1462 H 0.0768 0.8401 0.6000 0.0859 0.265(5) Uiso R . P 3 2 .
H1463 H 0.0515 0.7843 0.6498 0.0859 0.265(5) Uiso R . P 3 2 .
H1471 H -0.1423 0.8296 0.4755 0.0861 0.265(5) Uiso R . P 3 2 .
H1472 H -0.0250 0.8326 0.4613 0.0861 0.265(5) Uiso R . P 3 2 .
H1473 H -0.1137 0.7784 0.4219 0.0861 0.265(5) Uiso R . P 3 2 .
H491 H 0.1402 0.7328 0.1895 0.0769 0.826(4) Uiso R . P 4 1 .
H492 H 0.2722 0.7248 0.2278 0.0769 0.826(4) Uiso R . P 4 1 .
H493 H 0.1909 0.7117 0.2752 0.0769 0.826(4) Uiso R . P 4 1 .
H501 H 0.0373 0.8258 0.2298 0.0954 0.826(4) Uiso R . P 4 1 .
H502 H 0.1092 0.8754 0.2911 0.0954 0.826(4) Uiso R . P 4 1 .
H503 H 0.0902 0.8042 0.3151 0.0954 0.826(4) Uiso R . P 4 1 .
H511 H 0.1616 0.8469 0.1508 0.0945 0.826(4) Uiso R . P 4 1 .
H512 H 0.2299 0.8982 0.2113 0.0945 0.826(4) Uiso R . P 4 1 .
H513 H 0.2945 0.8414 0.1865 0.0945 0.826(4) Uiso R . P 4 1 .
H1491 H 0.0682 0.7516 0.2178 0.0632 0.174(4) Uiso R . P 4 2 .
H1492 H 0.0995 0.7669 0.3049 0.0632 0.174(4) Uiso R . P 4 2 .
H1493 H 0.1677 0.7137 0.2774 0.0632 0.174(4) Uiso R . P 4 2 .
H1501 H 0.0875 0.8694 0.1887 0.0648 0.174(4) Uiso R . P 4 2 .
H1502 H 0.2025 0.9063 0.2274 0.0648 0.174(4) Uiso R . P 4 2 .
H1503 H 0.1226 0.8896 0.2747 0.0648 0.174(4) Uiso R . P 4 2 .
H1511 H 0.2033 0.7811 0.1511 0.0591 0.174(4) Uiso R . P 4 2 .
H1512 H 0.3155 0.8196 0.1928 0.0591 0.174(4) Uiso R . P 4 2 .
H1513 H 0.3042 0.7463 0.2131 0.0591 0.174(4) Uiso R . P 4 2 .

_refine_ls_extinction_coef       99(9)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.14612(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.378(3) yes
C1 . C27 . 1.389(2) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.393(2) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.392(2) yes
C3 . C36 . 1.532(3) yes
C4 . C5 . 1.386(2) yes
C4 . H41 . 0.950 no
C5 . S6 . 1.7804(16) yes
C5 . C27 . 1.401(2) yes
S6 . C7 . 1.7761(15) yes
C7 . C8 . 1.386(2) yes
C7 . C26 . 1.395(2) yes
C8 . C9 . 1.393(2) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.392(2) yes
C9 . C40 . 1.525(2) yes
C10 . C11 . 1.389(2) yes
C10 . H101 . 0.950 no
C11 . S12 . 1.7798(15) yes
C11 . C26 . 1.391(2) yes
S12 . C13 . 1.7790(15) yes
C13 . C14 . 1.383(2) yes
C13 . C25 . 1.400(2) yes
C14 . C15 . 1.391(2) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.396(2) yes
C15 . C44 . 1.566(4) yes
C15 . C16 . 1.396(2) yes
C15 . C144 . 1.448(11) yes
C16 . C17 . 1.388(3) yes
C16 . H161 . 0.950 no
C17 . S18 . 1.7816(15) yes
C17 . C25 . 1.388(2) yes
S18 . C19 . 1.7812(16) yes
C19 . C20 . 1.373(2) yes
C19 . C24 . 1.403(2) yes
C20 . C21 . 1.403(2) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.390(3) yes
C21 . C48 . 1.528(2) yes
C22 . C23 . 1.383(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.384(3) yes
C23 . H231 . 0.950 no
C24 . O28 . 1.370(2) yes
C25 . O30 . 1.375(2) yes
C26 . O32 . 1.3669(19) yes
C27 . O34 . 1.364(2) yes
O28 . C29 . 1.411(2) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
O30 . C31 . 1.428(3) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
O32 . C33 . 1.440(3) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
O34 . C35 . 1.426(2) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . C37 . 1.523(4) yes
C36 . C38 . 1.538(4) yes
C36 . C39 . 1.473(4) yes
C36 . C137 . 1.548(5) yes
C36 . C138 . 1.517(4) yes
C36 . C139 . 1.547(4) yes
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
C137 . H1371 . 0.950 no
C137 . H1372 . 0.950 no
C137 . H1373 . 0.950 no
C138 . H1381 . 0.950 no
C138 . H1382 . 0.950 no
C138 . H1383 . 0.950 no
C139 . H1391 . 0.950 no
C139 . H1392 . 0.950 no
C139 . H1393 . 0.950 no
C40 . C41 . 1.518(3) yes
C40 . C42 . 1.505(4) yes
C40 . C43 . 1.519(3) yes
C40 . C141 . 1.543(4) yes
C40 . C142 . 1.539(4) yes
C40 . C143 . 1.523(4) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H423 . 0.950 no
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C141 . H1411 . 0.950 no
C141 . H1412 . 0.950 no
C141 . H1413 . 0.950 no
C142 . H1421 . 0.950 no
C142 . H1422 . 0.950 no
C142 . H1423 . 0.950 no
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C143 . H1433 . 0.950 no
C44 . C45 . 1.516(4) yes
C44 . C46 . 1.531(4) yes
C44 . C47 . 1.530(4) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C47 . H473 . 0.950 no
C144 . C145 . 1.529(5) yes
C144 . C146 . 1.530(5) yes
C144 . C147 . 1.541(5) yes
C145 . H1451 . 0.950 no
C145 . H1452 . 0.950 no
C145 . H1453 . 0.950 no
C146 . H1461 . 0.950 no
C146 . H1462 . 0.950 no
C146 . H1463 . 0.950 no
C147 . H1471 . 0.950 no
C147 . H1472 . 0.950 no
C147 . H1473 . 0.950 no
C48 . C49 . 1.521(3) yes
C48 . C50 . 1.546(3) yes
C48 . C51 . 1.531(3) yes
C48 . C149 . 1.541(5) yes
C48 . C150 . 1.524(5) yes
C48 . C151 . 1.552(5) yes
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C50 . H503 . 0.950 no
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C149 . H1491 . 0.950 no
C149 . H1492 . 0.950 no
C149 . H1493 . 0.950 no
C150 . H1501 . 0.950 no
C150 . H1502 . 0.950 no
C150 . H1503 . 0.950 no
C151 . H1511 . 0.950 no
C151 . H1512 . 0.950 no
C151 . H1513 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C27 . 120.40(14) yes
C2 . C1 . H11 . 120.4 no
C27 . C1 . H11 . 119.2 no
C1 . C2 . C3 . 122.49(16) yes
C1 . C2 . H21 . 118.9 no
C3 . C2 . H21 . 118.6 no
C2 . C3 . C4 . 116.58(16) yes
C2 . C3 . C36 . 120.85(16) yes
C4 . C3 . C36 . 122.52(15) yes
C3 . C4 . C5 . 122.03(14) yes
C3 . C4 . H41 . 118.9 no
C5 . C4 . H41 . 119.0 no
C4 . C5 . S6 . 120.11(12) yes
C4 . C5 . C27 . 120.21(15) yes
S6 . C5 . C27 . 119.56(13) yes
C5 . S6 . C7 . 99.89(7) yes
S6 . C7 . C8 . 122.17(11) yes
S6 . C7 . C26 . 118.23(11) yes
C8 . C7 . C26 . 119.59(13) yes
C7 . C8 . C9 . 122.27(13) yes
C7 . C8 . H81 . 118.9 no
C9 . C8 . H81 . 118.8 no
C8 . C9 . C10 . 117.44(13) yes
C8 . C9 . C40 . 120.24(13) yes
C10 . C9 . C40 . 122.30(13) yes
C9 . C10 . C11 . 120.95(13) yes
C9 . C10 . H101 . 119.3 no
C11 . C10 . H101 . 119.7 no
C10 . C11 . S12 . 119.50(12) yes
C10 . C11 . C26 . 120.89(13) yes
S12 . C11 . C26 . 119.60(12) yes
C11 . S12 . C13 . 102.05(6) yes
S12 . C13 . C14 . 124.71(11) yes
S12 . C13 . C25 . 115.33(12) yes
C14 . C13 . C25 . 119.94(14) yes
C13 . C14 . C15 . 121.41(14) yes
C13 . C14 . H141 . 119.1 no
C15 . C14 . H141 . 119.4 no
C14 . C15 . C16 . 118.04(15) yes
C14 . C15 . C44 . 121.57(18) yes
C16 . C15 . C44 . 120.27(17) yes
C14 . C15 . C16 . 118.04(15) yes
C14 . C15 . C144 . 117.6(4) yes
C16 . C15 . C144 . 123.1(4) yes
C15 . C16 . C17 . 121.23(14) yes
C15 . C16 . H161 . 119.1 no
C17 . C16 . H161 . 119.7 no
C16 . C17 . S18 . 119.20(12) yes
C16 . C17 . C25 . 120.02(13) yes
S18 . C17 . C25 . 120.78(13) yes
C17 . S18 . C19 . 101.27(7) yes
S18 . C19 . C20 . 124.05(12) yes
S18 . C19 . C24 . 116.29(13) yes
C20 . C19 . C24 . 119.63(15) yes
C19 . C20 . C21 . 122.36(14) yes
C19 . C20 . H201 . 119.0 no
C21 . C20 . H201 . 118.6 no
C20 . C21 . C22 . 116.75(16) yes
C20 . C21 . C48 . 119.71(15) yes
C22 . C21 . C48 . 123.54(15) yes
C21 . C22 . C23 . 121.78(16) yes
C21 . C22 . H221 . 118.4 no
C23 . C22 . H221 . 119.8 no
C22 . C23 . C24 . 120.51(16) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 119.6 no
C19 . C24 . C23 . 118.96(16) yes
C19 . C24 . O28 . 115.58(15) yes
C23 . C24 . O28 . 125.46(15) yes
C13 . C25 . C17 . 119.34(15) yes
C13 . C25 . O30 . 118.32(14) yes
C17 . C25 . O30 . 122.15(13) yes
C7 . C26 . C11 . 118.76(14) yes
C7 . C26 . O32 . 119.12(14) yes
C11 . C26 . O32 . 122.10(14) yes
C5 . C27 . C1 . 118.29(15) yes
C5 . C27 . O34 . 116.82(14) yes
C1 . C27 . O34 . 124.86(14) yes
C24 . O28 . C29 . 118.31(17) yes
O28 . C29 . H291 . 109.1 no
O28 . C29 . H292 . 108.9 no
H291 . C29 . H292 . 109.5 no
O28 . C29 . H293 . 110.4 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C25 . O30 . C31 . 114.35(14) yes
O30 . C31 . H311 . 109.4 no
O30 . C31 . H312 . 109.9 no
H311 . C31 . H312 . 109.5 no
O30 . C31 . H313 . 109.1 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C26 . O32 . C33 . 113.17(13) yes
O32 . C33 . H331 . 109.8 no
O32 . C33 . H332 . 110.2 no
H331 . C33 . H332 . 109.5 no
O32 . C33 . H333 . 108.4 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C27 . O34 . C35 . 116.89(15) yes
O34 . C35 . H351 . 109.8 no
O34 . C35 . H352 . 109.5 no
H351 . C35 . H352 . 109.5 no
O34 . C35 . H353 . 109.0 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C3 . C36 . C37 . 104.9(2) yes
C3 . C36 . C38 . 107.4(2) yes
C37 . C36 . C38 . 105.3(4) yes
C3 . C36 . C39 . 113.2(3) yes
C37 . C36 . C39 . 110.4(5) yes
C38 . C36 . C39 . 114.9(4) yes
C3 . C36 . C137 . 110.8(3) yes
C3 . C36 . C138 . 119.3(3) yes
C137 . C36 . C138 . 105.1(6) yes
C3 . C36 . C139 . 110.0(3) yes
C137 . C36 . C139 . 104.9(6) yes
C138 . C36 . C139 . 105.7(5) yes
C36 . C37 . H371 . 109.2 no
C36 . C37 . H372 . 111.6 no
H371 . C37 . H372 . 109.5 no
C36 . C37 . H373 . 107.6 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C36 . C38 . H381 . 110.4 no
C36 . C38 . H382 . 109.7 no
H381 . C38 . H382 . 109.5 no
C36 . C38 . H383 . 108.3 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C36 . C39 . H391 . 111.0 no
C36 . C39 . H392 . 106.2 no
H391 . C39 . H392 . 109.5 no
C36 . C39 . H393 . 111.1 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C36 . C137 . H1371 . 110.8 no
C36 . C137 . H1372 . 108.2 no
H1371 . C137 . H1372 . 109.5 no
C36 . C137 . H1373 . 109.4 no
H1371 . C137 . H1373 . 109.5 no
H1372 . C137 . H1373 . 109.5 no
C36 . C138 . H1381 . 110.3 no
C36 . C138 . H1382 . 108.3 no
H1381 . C138 . H1382 . 109.5 no
C36 . C138 . H1383 . 109.8 no
H1381 . C138 . H1383 . 109.5 no
H1382 . C138 . H1383 . 109.5 no
C36 . C139 . H1391 . 111.7 no
C36 . C139 . H1392 . 109.3 no
H1391 . C139 . H1392 . 109.5 no
C36 . C139 . H1393 . 107.4 no
H1391 . C139 . H1393 . 109.5 no
H1392 . C139 . H1393 . 109.5 no
C9 . C40 . C41 . 106.92(15) yes
C9 . C40 . C42 . 108.5(2) yes
C41 . C40 . C42 . 109.6(3) yes
C9 . C40 . C43 . 110.14(19) yes
C41 . C40 . C43 . 107.5(3) yes
C42 . C40 . C43 . 113.9(4) yes
C9 . C40 . C141 . 115.0(2) yes
C9 . C40 . C142 . 112.9(2) yes
C141 . C40 . C142 . 103.3(4) yes
C9 . C40 . C143 . 112.5(2) yes
C141 . C40 . C143 . 105.9(5) yes
C142 . C40 . C143 . 106.4(4) yes
C40 . C41 . H411 . 109.2 no
C40 . C41 . H412 . 109.5 no
H411 . C41 . H412 . 109.5 no
C40 . C41 . H413 . 109.7 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C40 . C42 . H421 . 109.9 no
C40 . C42 . H422 . 111.6 no
H421 . C42 . H422 . 109.5 no
C40 . C42 . H423 . 106.9 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
C40 . C43 . H431 . 109.9 no
C40 . C43 . H432 . 109.5 no
H431 . C43 . H432 . 109.5 no
C40 . C43 . H433 . 108.9 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
C40 . C141 . H1411 . 111.1 no
C40 . C141 . H1412 . 108.3 no
H1411 . C141 . H1412 . 109.5 no
C40 . C141 . H1413 . 108.9 no
H1411 . C141 . H1413 . 109.5 no
H1412 . C141 . H1413 . 109.5 no
C40 . C142 . H1421 . 111.4 no
C40 . C142 . H1422 . 108.2 no
H1421 . C142 . H1422 . 109.5 no
C40 . C142 . H1423 . 108.8 no
H1421 . C142 . H1423 . 109.5 no
H1422 . C142 . H1423 . 109.5 no
C40 . C143 . H1431 . 111.2 no
C40 . C143 . H1432 . 109.4 no
H1431 . C143 . H1432 . 109.5 no
C40 . C143 . H1433 . 107.8 no
H1431 . C143 . H1433 . 109.5 no
H1432 . C143 . H1433 . 109.5 no
C15 . C44 . C45 . 112.6(3) yes
C15 . C44 . C46 . 108.8(3) yes
C45 . C44 . C46 . 109.6(4) yes
C15 . C44 . C47 . 109.6(3) yes
C45 . C44 . C47 . 109.7(4) yes
C46 . C44 . C47 . 106.4(4) yes
C44 . C45 . H451 . 110.2 no
C44 . C45 . H452 . 109.5 no
H451 . C45 . H452 . 109.5 no
C44 . C45 . H453 . 108.7 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C44 . C46 . H461 . 109.0 no
C44 . C46 . H462 . 111.0 no
H461 . C46 . H462 . 109.5 no
C44 . C46 . H463 . 108.4 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C44 . C47 . H471 . 109.4 no
C44 . C47 . H472 . 108.8 no
H471 . C47 . H472 . 109.5 no
C44 . C47 . H473 . 110.2 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
C15 . C144 . C145 . 111.2(8) yes
C15 . C144 . C146 . 111.8(7) yes
C145 . C144 . C146 . 108.4(8) yes
C15 . C144 . C147 . 111.8(7) yes
C145 . C144 . C147 . 107.9(8) yes
C146 . C144 . C147 . 105.4(8) yes
C144 . C145 . H1451 . 112.6 no
C144 . C145 . H1452 . 110.9 no
H1451 . C145 . H1452 . 109.5 no
C144 . C145 . H1453 . 104.8 no
H1451 . C145 . H1453 . 109.5 no
H1452 . C145 . H1453 . 109.5 no
C144 . C146 . H1461 . 111.3 no
C144 . C146 . H1462 . 112.8 no
H1461 . C146 . H1462 . 109.5 no
C144 . C146 . H1463 . 104.1 no
H1461 . C146 . H1463 . 109.5 no
H1462 . C146 . H1463 . 109.5 no
C144 . C147 . H1471 . 109.6 no
C144 . C147 . H1472 . 105.9 no
H1471 . C147 . H1472 . 109.5 no
C144 . C147 . H1473 . 112.8 no
H1471 . C147 . H1473 . 109.5 no
H1472 . C147 . H1473 . 109.5 no
C21 . C48 . C49 . 109.74(14) yes
C21 . C48 . C50 . 108.99(16) yes
C49 . C48 . C50 . 108.7(2) yes
C21 . C48 . C51 . 112.4(2) yes
C49 . C48 . C51 . 109.32(19) yes
C50 . C48 . C51 . 107.6(2) yes
C21 . C48 . C149 . 113.1(4) yes
C21 . C48 . C150 . 111.9(5) yes
C149 . C48 . C150 . 111.0(6) yes
C21 . C48 . C151 . 107.1(5) yes
C149 . C48 . C151 . 105.0(6) yes
C150 . C48 . C151 . 108.4(6) yes
C48 . C49 . H491 . 110.2 no
C48 . C49 . H492 . 109.2 no
H491 . C49 . H492 . 109.5 no
C48 . C49 . H493 . 109.0 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C48 . C50 . H501 . 110.5 no
C48 . C50 . H502 . 107.8 no
H501 . C50 . H502 . 109.5 no
C48 . C50 . H503 . 110.1 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
C48 . C51 . H511 . 109.9 no
C48 . C51 . H512 . 109.4 no
H511 . C51 . H512 . 109.5 no
C48 . C51 . H513 . 109.1 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C48 . C149 . H1491 . 110.4 no
C48 . C149 . H1492 . 107.0 no
H1491 . C149 . H1492 . 109.5 no
C48 . C149 . H1493 . 111.0 no
H1491 . C149 . H1493 . 109.5 no
H1492 . C149 . H1493 . 109.5 no
C48 . C150 . H1501 . 111.3 no
C48 . C150 . H1502 . 109.2 no
H1501 . C150 . H1502 . 109.5 no
C48 . C150 . H1503 . 107.9 no
H1501 . C150 . H1503 . 109.5 no
H1502 . C150 . H1503 . 109.5 no
C48 . C151 . H1511 . 109.5 no
C48 . C151 . H1512 . 108.4 no
H1511 . C151 . H1512 . 109.5 no
C48 . C151 . H1513 . 110.6 no
H1511 . C151 . H1513 . 109.5 no
H1512 . C151 . H1513 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C20 . H201 . C25 . 131 0.950 2.592 3.299(2) yes
C43 . H431 . O32 3_565 151 0.950 2.430 3.293(6) yes


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
CONT EXTPARAM 
CONT ENANTIO 
EQUIVALENCE PART(1001, OCC) 
EQUIVALENCE PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) 
EQUIVALENCE PART(2002, OCC) 
EQUIVALENCE PART(3001, OCC) 
EQUIVALENCE PART(3002, OCC) 
EQUIVALENCE PART(4001, OCC) 
EQUIVALENCE PART(4002, OCC) 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) H   ( 293,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) H   ( 313,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) H   ( 353,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) H   ( 383,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) H   ( 393,X'S) 
RIDE C   ( 137,X'S) H   (1371,X'S) H   (1372,X'S) H   (1373,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) H   (1382,X'S) H   (1383,X'S) 
RIDE C   ( 139,X'S) H   (1391,X'S) H   (1392,X'S) H   (1393,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) H   ( 413,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) H   ( 423,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) H   ( 433,X'S) 
RIDE C   ( 141,X'S) H   (1411,X'S) H   (1412,X'S) H   (1413,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) H   (1422,X'S) H   (1423,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) H   (1432,X'S) H   (1433,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) H   ( 463,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,X'S) 
RIDE C   ( 145,X'S) H   (1451,X'S) H   (1452,X'S) H   (1453,X'S) 
RIDE C   ( 146,X'S) H   (1461,X'S) H   (1462,X'S) H   (1463,X'S) 
RIDE C   ( 147,X'S) H   (1471,X'S) H   (1472,X'S) H   (1473,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) H   ( 493,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) H   ( 503,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) 
RIDE C   ( 149,X'S) H   (1491,X'S) H   (1492,X'S) H   (1493,X'S) 
RIDE C   ( 150,X'S) H   (1501,X'S) H   (1502,X'S) H   (1503,X'S) 
RIDE C   ( 151,X'S) H   (1511,X'S) H   (1512,X'S) H   (1513,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.540000 , 0.005000 = C(36) TO C(37) 
DISTANCE 1.540000 , 0.005000 = C(36) TO C(38) 
DISTANCE 1.540000 , 0.005000 = C(36) TO C(39) 
ANGLE 109.000000 , 1.000000 = C(37) TO C(36) TO C(38) 
ANGLE 109.000000 , 1.000000 = C(38) TO C(36) TO C(39) 
ANGLE 109.000000 , 1.000000 = C(39) TO C(36) TO C(37) 
DISTANCE 1.540000 , 0.005000 = C(36) TO C(137) 
DISTANCE 1.540000 , 0.005000 = C(36) TO C(138) 
DISTANCE 1.540000 , 0.005000 = C(36) TO C(139) 
ANGLE 109.000000 , 1.000000 = C(137) TO C(36) TO C(138) 
ANGLE 109.000000 , 1.000000 = C(138) TO C(36) TO C(139) 
ANGLE 109.000000 , 1.000000 = C(139) TO C(36) TO C(137) 
U(IJ)'S  0.0, 0.020000 = C(36) TO C(37) 
U(IJ)'S  0.0, 0.020000 = C(36) TO C(38) 
U(IJ)'S  0.0, 0.020000 = C(36) TO C(39) 
U(IJ)'S  0.0, 0.020000 = C(36) TO C(137) 
U(IJ)'S  0.0, 0.020000 = C(36) TO C(138) 
U(IJ)'S  0.0, 0.020000 = C(36) TO C(139) 
SUM 0.0001 PART(1001, OCC) PART(1002, OCC) 
DISTANCE 1.540000 , 0.005000 = C(40) TO C(41) 
DISTANCE 1.540000 , 0.005000 = C(40) TO C(42) 
DISTANCE 1.540000 , 0.005000 = C(40) TO C(43) 
ANGLE 109.000000 , 1.000000 = C(41) TO C(40) TO C(42) 
ANGLE 109.000000 , 1.000000 = C(42) TO C(40) TO C(43) 
ANGLE 109.000000 , 1.000000 = C(43) TO C(40) TO C(41) 
DISTANCE 1.540000 , 0.005000 = C(40) TO C(141) 
DISTANCE 1.540000 , 0.005000 = C(40) TO C(142) 
DISTANCE 1.540000 , 0.005000 = C(40) TO C(143) 
ANGLE 109.000000 , 1.000000 = C(141) TO C(40) TO C(142) 
ANGLE 109.000000 , 1.000000 = C(142) TO C(40) TO C(143) 
ANGLE 109.000000 , 1.000000 = C(143) TO C(40) TO C(141) 
U(IJ)'S  0.0, 0.020000 = C(40) TO C(41) 
U(IJ)'S  0.0, 0.020000 = C(40) TO C(42) 
U(IJ)'S  0.0, 0.020000 = C(40) TO C(43) 
U(IJ)'S  0.0, 0.020000 = C(40) TO C(141) 
U(IJ)'S  0.0, 0.020000 = C(40) TO C(142) 
U(IJ)'S  0.0, 0.020000 = C(40) TO C(143) 
SUM 0.0001 PART(2001, OCC) PART(2002, OCC) 
DISTANCE 1.540000 , 0.005000 = C(44) TO C(45) 
DISTANCE 1.540000 , 0.005000 = C(44) TO C(46) 
DISTANCE 1.540000 , 0.005000 = C(44) TO C(47) 
ANGLE 109.000000 , 1.000000 = C(45) TO C(44) TO C(46) 
ANGLE 109.000000 , 1.000000 = C(46) TO C(44) TO C(47) 
ANGLE 109.000000 , 1.000000 = C(47) TO C(44) TO C(45) 
DISTANCE 1.540000 , 0.005000 = C(144) TO C(145) 
DISTANCE 1.540000 , 0.005000 = C(144) TO C(146) 
DISTANCE 1.540000 , 0.005000 = C(144) TO C(147) 
ANGLE 109.000000 , 1.000000 = C(145) TO C(144) TO C(146) 
ANGLE 109.000000 , 1.000000 = C(146) TO C(144) TO C(147) 
ANGLE 109.000000 , 1.000000 = C(147) TO C(144) TO C(145) 
U(IJ)'S  0.0, 0.001000 = C(44) TO C(144) 
U(IJ)'S  0.0, 0.010000 = C(44) TO C(45) 
U(IJ)'S  0.0, 0.010000 = C(44) TO C(46) 
U(IJ)'S  0.0, 0.010000 = C(44) TO C(47) 
U(IJ)'S  0.0, 0.010000 = C(144) TO C(145) 
U(IJ)'S  0.0, 0.010000 = C(144) TO C(146) 
U(IJ)'S  0.0, 0.010000 = C(144) TO C(147) 
SUM 0.0001 PART(3001, OCC) PART(3002, OCC) 
DISTANCE 1.540000 , 0.005000 = C(48) TO C(49) 
DISTANCE 1.540000 , 0.005000 = C(48) TO C(50) 
DISTANCE 1.540000 , 0.005000 = C(48) TO C(51) 
ANGLE 109.000000 , 1.000000 = C(49) TO C(48) TO C(50) 
ANGLE 109.000000 , 1.000000 = C(50) TO C(48) TO C(51) 
ANGLE 109.000000 , 1.000000 = C(51) TO C(48) TO C(49) 
DISTANCE 1.540000 , 0.005000 = C(48) TO C(149) 
DISTANCE 1.540000 , 0.005000 = C(48) TO C(150) 
DISTANCE 1.540000 , 0.005000 = C(48) TO C(151) 
ANGLE 109.000000 , 1.000000 = C(149) TO C(48) TO C(150) 
ANGLE 109.000000 , 1.000000 = C(150) TO C(48) TO C(151) 
ANGLE 109.000000 , 1.000000 = C(151) TO C(48) TO C(149) 
U(IJ)'S  0.0, 0.020000 = C(48) TO C(49) 
U(IJ)'S  0.0, 0.020000 = C(48) TO C(50) 
U(IJ)'S  0.0, 0.020000 = C(48) TO C(51) 
U(IJ)'S  0.0, 0.010000 = C(48) TO C(149) 
U(IJ)'S  0.0, 0.010000 = C(48) TO C(150) 
U(IJ)'S  0.0, 0.010000 = C(48) TO C(151) 
SUM 0.0001 PART(4001, OCC) PART(4002, OCC) 
END                                                                             
;
