# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_1

_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                   10.0808(3)
_cell_length_b                   12.8064(3)
_cell_length_c                   15.1154(3)
_cell_angle_alpha                89.880(2)
_cell_angle_beta                 75.473(2)
_cell_angle_gamma                75.260(2)
_cell_volume                     1822.85(9)

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

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'
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'


_cell_formula_units_Z            2

_chemical_formula_sum            'C43 H52 O4'
_chemical_formula_moiety         'C43 H52 O4'
_chemical_compound_source        ?
_chemical_formula_weight         632.88


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.240
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_max          0.420

_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    0.561

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.87
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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            20812
_reflns_number_total             7316
_diffrn_reflns_av_R_equivalents  0.024


_diffrn_reflns_theta_min         4.533
_diffrn_reflns_theta_max         75.992
_diffrn_measured_fraction_theta_max 0.962

_diffrn_reflns_theta_full        66.873
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -11
_reflns_limit_h_max              12
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   3.39
_oxford_diffrn_Wilson_scale      0.03

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.34
_refine_diff_density_max         0.61


_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7316
_refine_ls_number_restraints     28
_refine_ls_number_parameters     449
_oxford_refine_ls_R_factor_ref   0.0594
_refine_ls_wR_factor_ref         0.1450
_refine_ls_goodness_of_fit_ref   0.9584
_refine_ls_shift/su_max          0.0024700
_refine_ls_shift/su_mean         0.0004156


_oxford_reflns_number_all        7316
_refine_ls_R_factor_all          0.0594
_refine_ls_wR_factor_all         0.1450

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6501
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_gt          0.1375

_chemical_absolute_configuration .


_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: 
 0.267E+04 0.448E+04 0.267E+04 0.106E+04 223. 
;

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 0.00804(17) 0.44203(13) 0.66612(12) 0.0349 1.0000 Uani . . . . . .
C2 C 0.11706(18) 0.46394(14) 0.58313(12) 0.0374 1.0000 Uani . . . . . .
C3 C 0.24075(17) 0.48236(13) 0.61505(11) 0.0333 1.0000 Uani . . . . . .
C4 C 0.21556(17) 0.56543(13) 0.68219(12) 0.0359 1.0000 Uani . . . . . .
C5 C 0.30191(17) 0.56017(13) 0.74098(11) 0.0343 1.0000 Uani . . . . . .
C6 C 0.41150(16) 0.46656(12) 0.73499(10) 0.0311 1.0000 Uani . . . . . .
C7 C 0.44992(16) 0.38957(12) 0.66111(10) 0.0301 1.0000 Uani . . . . . .
C8 C 0.55061(16) 0.28639(13) 0.67982(10) 0.0317 1.0000 Uani . . . . . .
C9 C 0.52665(16) 0.30450(13) 0.78209(10) 0.0320 1.0000 Uani . . . . . .
C10 C 0.46473(16) 0.41402(13) 0.80983(11) 0.0318 1.0000 Uani . . . . . .
C11 C 0.43093(17) 0.44919(14) 0.90190(11) 0.0357 1.0000 Uani . . . . . .
C12 C 0.43471(18) 0.37142(15) 0.96520(11) 0.0390 1.0000 Uani . . . . . .
C13 C 0.47135(18) 0.26084(15) 0.93957(11) 0.0381 1.0000 Uani . . . . . .
C14 C 0.4029(2) 0.18722(16) 1.00473(12) 0.0450 1.0000 Uani . . . . . .
C15 C 0.2443(2) 0.23010(15) 1.01183(12) 0.0406 1.0000 Uani . . . . . .
C16 C 0.1612(2) 0.30809(17) 1.08034(12) 0.0475 1.0000 Uani . . . . . .
C17 C 0.0281(2) 0.36882(18) 1.07660(13) 0.0528 1.0000 Uani . . . . . .
C18 C -0.0253(2) 0.35090(17) 1.00343(13) 0.0481 1.0000 Uani . . . . . .
C19 C 0.05125(18) 0.26907(14) 0.93521(12) 0.0384 1.0000 Uani . . . . . .
C20 C -0.01265(19) 0.24522(15) 0.85850(12) 0.0401 1.0000 Uani . . . . . .
C21 C -0.05342(17) 0.33928(14) 0.80078(12) 0.0364 1.0000 Uani . . . . . .
C22 C -0.18796(18) 0.41185(15) 0.82541(13) 0.0428 1.0000 Uani . . . . . .
C23 C -0.22443(18) 0.49735(15) 0.77271(14) 0.0450 1.0000 Uani . . . . . .
C24 C -0.12666(18) 0.51354(14) 0.69488(13) 0.0411 1.0000 Uani . . . . . .
C25 C 0.36883(17) 0.40111(12) 0.59834(10) 0.0305 1.0000 Uani . . . . . .
C26 C 0.53249(17) 0.22811(14) 0.84647(11) 0.0354 1.0000 Uani . . . . . .
C27 C 0.18453(19) 0.20858(14) 0.94108(11) 0.0379 1.0000 Uani . . . . . .
C28 C 0.04111(16) 0.35396(13) 0.71919(11) 0.0326 1.0000 Uani . . . . . .
O29 O 0.40284(12) 0.32211(8) 0.52777(7) 0.0324 1.0000 Uani . . . . . .
C30 C 0.43266(19) 0.36522(14) 0.43835(11) 0.0365 1.0000 Uani . . . . . .
C31 C 0.4824(2) 0.27277(16) 0.36644(12) 0.0474 1.0000 Uani . . . . . .
C32 C 0.3766(3) 0.20732(18) 0.36807(16) 0.0592 1.0000 Uani . . . . . .
O33 O 0.58200(13) 0.11929(10) 0.81724(9) 0.0407 1.0000 Uani . . . . . .
C34 C 0.7235(2) 0.07356(17) 0.82571(15) 0.0535 1.0000 Uani . . . . . .
C35 C 0.7792(3) -0.03740(18) 0.77969(18) 0.0628 1.0000 Uani . . . . . .
C36 C 0.9319(3) -0.0870(3) 0.7833(3) 0.0935 1.0000 Uani . . . . . .
O37 O 0.26273(16) 0.12819(10) 0.87388(9) 0.0490 1.0000 Uani D . . . . .
C38 C 0.2236(4) 0.0283(2) 0.9140(2) 0.0457 0.526(3) Uani D U P 1 1 .
C39 C 0.3143(5) -0.0681(3) 0.8505(3) 0.0564 0.526(3) Uani D U P 1 1 .
C40 C 0.2907(5) -0.1747(2) 0.8904(2) 0.0770 0.526(3) Uani D U P 1 1 .
C138 C 0.3134(4) 0.0178(2) 0.8868(3) 0.0450 0.474(3) Uani D U P 1 2 .
C139 C 0.1971(5) -0.0338(3) 0.8783(3) 0.0574 0.474(3) Uani D U P 1 2 .
C140 C 0.2455(5) -0.1554(2) 0.8923(2) 0.0780 0.474(3) Uani D U P 1 2 .
O41 O 0.17217(11) 0.27958(9) 0.69165(8) 0.0340 1.0000 Uani . . . . . .
C42 C 0.16908(18) 0.19006(13) 0.63569(13) 0.0395 1.0000 Uani . . . . . .
C43 C 0.3068(2) 0.10402(14) 0.62198(14) 0.0445 1.0000 Uani . . . . . .
C44 C 0.3026(3) 0.00431(16) 0.56953(18) 0.0626 1.0000 Uani . . . . . .
C45 C 0.71046(18) 0.27041(15) 0.63048(12) 0.0418 1.0000 Uani . . . . . .
C46 C 0.7430(2) 0.25817(17) 0.52750(13) 0.0482 1.0000 Uani . . . . . .
C47 C 0.9027(2) 0.2267(2) 0.48413(16) 0.0658 1.0000 Uani . . . . . .
H21 H 0.0742 0.5295 0.5553 0.0450 1.0000 Uiso R . . . . .
H22 H 0.1487 0.4023 0.5382 0.0436 1.0000 Uiso R . . . . .
H41 H 0.1326 0.6238 0.6898 0.0429 1.0000 Uiso R . . . . .
H51 H 0.2815 0.6164 0.7873 0.0414 1.0000 Uiso R . . . . .
H81 H 0.5204 0.2243 0.6656 0.0375 1.0000 Uiso R . . . . .
H111 H 0.3981 0.5245 0.9200 0.0431 1.0000 Uiso R . . . . .
H121 H 0.4036 0.3949 1.0291 0.0473 1.0000 Uiso R . . . . .
H141 H 0.4189 0.1933 1.0652 0.0535 1.0000 Uiso R . . . . .
H142 H 0.4400 0.1117 0.9820 0.0541 1.0000 Uiso R . . . . .
H161 H 0.1994 0.3219 1.1286 0.0569 1.0000 Uiso R . . . . .
H171 H -0.0249 0.4221 1.1235 0.0640 1.0000 Uiso R . . . . .
H181 H -0.1144 0.3940 0.9993 0.0581 1.0000 Uiso R . . . . .
H202 H -0.0993 0.2233 0.8858 0.0487 1.0000 Uiso R . . . . .
H201 H 0.0532 0.1840 0.8190 0.0475 1.0000 Uiso R . . . . .
H221 H -0.2554 0.4008 0.8790 0.0528 1.0000 Uiso R . . . . .
H231 H -0.3180 0.5452 0.7901 0.0553 1.0000 Uiso R . . . . .
H241 H -0.1514 0.5745 0.6601 0.0491 1.0000 Uiso R . . . . .
H301 H 0.5086 0.4028 0.4350 0.0440 1.0000 Uiso R . . . . .
H302 H 0.3450 0.4184 0.4307 0.0443 1.0000 Uiso R . . . . .
H312 H 0.5723 0.2202 0.3738 0.0578 1.0000 Uiso R . . . . .
H311 H 0.5026 0.3033 0.3052 0.0586 1.0000 Uiso R . . . . .
H321 H 0.4183 0.1467 0.3201 0.0884 1.0000 Uiso R . . . . .
H322 H 0.3546 0.1789 0.4288 0.0888 1.0000 Uiso R . . . . .
H323 H 0.2895 0.2519 0.3572 0.0893 1.0000 Uiso R . . . . .
H341 H 0.7208 0.0708 0.8913 0.0640 1.0000 Uiso R . . . . .
H342 H 0.7897 0.1210 0.7949 0.0657 1.0000 Uiso R . . . . .
H352 H 0.7150 -0.0840 0.8092 0.0774 1.0000 Uiso R . . . . .
H351 H 0.7958 -0.0315 0.7036 0.0710 1.0000 Uiso R . . . . .
H361 H 0.9683 -0.1646 0.7532 0.1418 1.0000 Uiso R . . . . .
H362 H 0.9370 -0.0875 0.8510 0.1416 1.0000 Uiso R . . . . .
H363 H 0.9948 -0.0403 0.7480 0.1416 1.0000 Uiso R . . . . .
H382 H 0.2418 0.0169 0.9739 0.0535 0.526(3) Uiso R . P 1 1 .
H381 H 0.1251 0.0310 0.9179 0.0541 0.526(3) Uiso R . P 1 1 .
H391 H 0.4142 -0.0669 0.8390 0.0683 0.526(3) Uiso R . P 1 1 .
H392 H 0.2831 -0.0623 0.7932 0.0679 0.526(3) Uiso R . P 1 1 .
H401 H 0.3537 -0.2360 0.8504 0.0981 0.526(3) Uiso R . P 1 1 .
H402 H 0.3112 -0.1779 0.9501 0.0978 0.526(3) Uiso R . P 1 1 .
H403 H 0.1908 -0.1778 0.8975 0.0989 0.526(3) Uiso R . P 1 1 .
H1382 H 0.3267 0.0106 0.9496 0.0550 0.474(3) Uiso R . P 1 2 .
H1381 H 0.4045 -0.0146 0.8424 0.0551 0.474(3) Uiso R . P 1 2 .
H1391 H 0.1103 0.0018 0.9236 0.0702 0.474(3) Uiso R . P 1 2 .
H1392 H 0.1815 -0.0230 0.8174 0.0701 0.474(3) Uiso R . P 1 2 .
H1401 H 0.1636 -0.1810 0.8906 0.1009 0.474(3) Uiso R . P 1 2 .
H1402 H 0.2645 -0.1673 0.9527 0.1009 0.474(3) Uiso R . P 1 2 .
H1403 H 0.3251 -0.1927 0.8442 0.1012 0.474(3) Uiso R . P 1 2 .
H422 H 0.0885 0.1604 0.6670 0.0483 1.0000 Uiso R . . . . .
H421 H 0.1564 0.2153 0.5746 0.0486 1.0000 Uiso R . . . . .
H431 H 0.3235 0.0861 0.6825 0.0550 1.0000 Uiso R . . . . .
H432 H 0.3824 0.1350 0.5862 0.0537 1.0000 Uiso R . . . . .
H441 H 0.3947 -0.0493 0.5548 0.0935 1.0000 Uiso R . . . . .
H442 H 0.2322 -0.0295 0.6055 0.0935 1.0000 Uiso R . . . . .
H443 H 0.2766 0.0219 0.5120 0.0923 1.0000 Uiso R . . . . .
H452 H 0.7427 0.3349 0.6462 0.0512 1.0000 Uiso R . . . . .
H451 H 0.7680 0.2012 0.6495 0.0509 1.0000 Uiso R . . . . .
H461 H 0.6957 0.3324 0.5060 0.0596 1.0000 Uiso R . . . . .
H462 H 0.6969 0.2015 0.5101 0.0597 1.0000 Uiso R . . . . .
H471 H 0.9209 0.2208 0.4165 0.0997 1.0000 Uiso R . . . . .
H472 H 0.9486 0.2814 0.5001 0.0989 1.0000 Uiso R . . . . .
H473 H 0.9470 0.1570 0.5048 0.0972 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          6.30(11)
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 . 1.524(2) yes
C1 . C24 . 1.394(2) yes
C1 . C28 . 1.402(2) yes
C2 . C3 . 1.515(2) yes
C2 . H21 . 0.988 no
C2 . H22 . 0.975 no
C3 . C4 . 1.401(2) yes
C3 . C25 . 1.403(2) yes
C4 . C5 . 1.382(2) yes
C4 . H41 . 0.951 no
C5 . C6 . 1.394(2) yes
C5 . H51 . 0.953 no
C6 . C7 . 1.401(2) yes
C6 . C10 . 1.462(2) yes
C7 . C8 . 1.522(2) yes
C7 . C25 . 1.385(2) yes
C8 . C9 . 1.513(2) yes
C8 . C45 . 1.557(2) yes
C8 . H81 . 0.964 no
C9 . C10 . 1.399(2) yes
C9 . C26 . 1.379(2) yes
C10 . C11 . 1.394(2) yes
C11 . C12 . 1.380(3) yes
C11 . H111 . 0.953 no
C12 . C13 . 1.399(3) yes
C12 . H121 . 0.961 no
C13 . C14 . 1.524(2) yes
C13 . C26 . 1.404(2) yes
C14 . C15 . 1.528(3) yes
C14 . H141 . 0.974 no
C14 . H142 . 0.973 no
C15 . C16 . 1.384(3) yes
C15 . C27 . 1.411(2) yes
C16 . C17 . 1.385(3) yes
C16 . H161 . 0.943 no
C17 . C18 . 1.388(3) yes
C17 . H171 . 0.938 no
C18 . C19 . 1.397(3) yes
C18 . H181 . 0.944 no
C19 . C20 . 1.526(2) yes
C19 . C27 . 1.394(3) yes
C20 . C21 . 1.518(3) yes
C20 . H202 . 0.977 no
C20 . H201 . 0.975 no
C21 . C22 . 1.396(2) yes
C21 . C28 . 1.402(2) yes
C22 . C23 . 1.381(3) yes
C22 . H221 . 0.954 no
C23 . C24 . 1.386(3) yes
C23 . H231 . 0.957 no
C24 . H241 . 0.955 no
C25 . O29 . 1.3869(18) yes
C26 . O33 . 1.387(2) yes
C27 . O37 . 1.380(2) yes
C28 . O41 . 1.3826(18) yes
O29 . C30 . 1.4490(18) yes
C30 . C31 . 1.505(2) yes
C30 . H301 . 0.994 no
C30 . H302 . 1.001 no
C31 . C32 . 1.511(3) yes
C31 . H312 . 1.013 no
C31 . H311 . 0.997 no
C32 . H321 . 0.994 no
C32 . H322 . 0.980 no
C32 . H323 . 0.970 no
O33 . C34 . 1.435(2) yes
C34 . C35 . 1.490(3) yes
C34 . H341 . 0.985 no
C34 . H342 . 1.040 no
C35 . C36 . 1.523(4) yes
C35 . H352 . 1.012 no
C35 . H351 . 1.125 no
C36 . H361 . 1.031 no
C36 . H362 . 1.037 no
C36 . H363 . 1.033 no
O37 . C38 . 1.515(3) yes
O37 . C138 . 1.407(3) yes
C38 . C39 . 1.507(4) yes
C38 . H382 . 0.971 no
C38 . H381 . 0.971 no
C39 . C40 . 1.541(3) yes
C39 . H391 . 0.982 no
C39 . H392 . 0.990 no
C40 . H401 . 0.970 no
C40 . H402 . 0.975 no
C40 . H403 . 0.996 no
C138 . C139 . 1.516(4) yes
C138 . H1382 . 0.992 no
C138 . H1381 . 0.982 no
C139 . C140 . 1.541(4) yes
C139 . H1391 . 0.970 no
C139 . H1392 . 0.976 no
C140 . H1401 . 0.968 no
C140 . H1402 . 0.983 no
C140 . H1403 . 0.957 no
O41 . C42 . 1.4374(19) yes
C42 . C43 . 1.504(2) yes
C42 . H422 . 0.996 no
C42 . H421 . 1.006 no
C43 . C44 . 1.519(3) yes
C43 . H431 . 0.987 no
C43 . H432 . 0.988 no
C44 . H441 . 0.977 no
C44 . H442 . 0.974 no
C44 . H443 . 0.980 no
C45 . C46 . 1.508(3) yes
C45 . H452 . 1.010 no
C45 . H451 . 1.013 no
C46 . C47 . 1.525(3) yes
C46 . H461 . 1.040 no
C46 . H462 . 1.022 no
C47 . H471 . 0.991 no
C47 . H472 . 0.993 no
C47 . H473 . 0.979 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 . C24 . 120.43(16) yes
C2 . C1 . C28 . 121.86(14) yes
C24 . C1 . C28 . 117.60(16) yes
C1 . C2 . C3 . 108.34(13) yes
C1 . C2 . H21 . 109.8 no
C3 . C2 . H21 . 109.0 no
C1 . C2 . H22 . 109.5 no
C3 . C2 . H22 . 110.7 no
H21 . C2 . H22 . 109.5 no
C2 . C3 . C4 . 119.16(14) yes
C2 . C3 . C25 . 120.11(14) yes
C4 . C3 . C25 . 118.32(15) yes
C3 . C4 . C5 . 121.64(15) yes
C3 . C4 . H41 . 118.2 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . C6 . 117.91(15) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 121.4 no
C5 . C6 . C7 . 120.83(15) yes
C5 . C6 . C10 . 127.58(14) yes
C7 . C6 . C10 . 108.03(13) yes
C6 . C7 . C8 . 110.34(13) yes
C6 . C7 . C25 . 119.50(14) yes
C8 . C7 . C25 . 127.31(14) yes
C7 . C8 . C9 . 99.98(12) yes
C7 . C8 . C45 . 115.69(13) yes
C9 . C8 . C45 . 110.19(13) yes
C7 . C8 . H81 . 110.0 no
C9 . C8 . H81 . 110.9 no
C45 . C8 . H81 . 109.7 no
C8 . C9 . C10 . 110.42(14) yes
C8 . C9 . C26 . 128.12(14) yes
C10 . C9 . C26 . 120.12(14) yes
C6 . C10 . C9 . 107.75(13) yes
C6 . C10 . C11 . 129.57(15) yes
C9 . C10 . C11 . 120.35(15) yes
C10 . C11 . C12 . 117.58(15) yes
C10 . C11 . H111 . 120.3 no
C12 . C11 . H111 . 121.9 no
C11 . C12 . C13 . 122.23(15) yes
C11 . C12 . H121 . 118.2 no
C13 . C12 . H121 . 119.3 no
C12 . C13 . C14 . 118.43(16) yes
C12 . C13 . C26 . 117.91(16) yes
C14 . C13 . C26 . 120.71(16) yes
C13 . C14 . C15 . 104.07(14) yes
C13 . C14 . H141 . 111.5 no
C15 . C14 . H141 . 109.1 no
C13 . C14 . H142 . 111.6 no
C15 . C14 . H142 . 112.7 no
H141 . C14 . H142 . 107.9 no
C14 . C15 . C16 . 119.43(16) yes
C14 . C15 . C27 . 121.80(16) yes
C16 . C15 . C27 . 117.66(18) yes
C15 . C16 . C17 . 121.48(18) yes
C15 . C16 . H161 . 118.3 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 119.84(18) yes
C16 . C17 . H171 . 119.5 no
C18 . C17 . H171 . 120.7 no
C17 . C18 . C19 . 120.8(2) yes
C17 . C18 . H181 . 120.2 no
C19 . C18 . H181 . 119.0 no
C18 . C19 . C20 . 120.31(17) yes
C18 . C19 . C27 . 118.13(17) yes
C20 . C19 . C27 . 121.53(16) yes
C19 . C20 . C21 . 115.59(14) yes
C19 . C20 . H202 . 108.4 no
C21 . C20 . H202 . 106.8 no
C19 . C20 . H201 . 109.1 no
C21 . C20 . H201 . 109.5 no
H202 . C20 . H201 . 107.1 no
C20 . C21 . C22 . 121.16(16) yes
C20 . C21 . C28 . 121.07(15) yes
C22 . C21 . C28 . 117.73(16) yes
C21 . C22 . C23 . 120.93(17) yes
C21 . C22 . H221 . 118.9 no
C23 . C22 . H221 . 120.2 no
C22 . C23 . C24 . 120.31(16) yes
C22 . C23 . H231 . 119.6 no
C24 . C23 . H231 . 120.1 no
C1 . C24 . C23 . 121.02(17) yes
C1 . C24 . H241 . 119.1 no
C23 . C24 . H241 . 119.8 no
C3 . C25 . C7 . 119.56(14) yes
C3 . C25 . O29 . 120.17(14) yes
C7 . C25 . O29 . 119.45(14) yes
C13 . C26 . C9 . 119.40(16) yes
C13 . C26 . O33 . 120.95(15) yes
C9 . C26 . O33 . 119.11(14) yes
C15 . C27 . C19 . 121.87(16) yes
C15 . C27 . O37 . 118.95(17) yes
C19 . C27 . O37 . 119.12(15) yes
C1 . C28 . C21 . 122.27(15) yes
C1 . C28 . O41 . 119.39(14) yes
C21 . C28 . O41 . 118.33(15) yes
C25 . O29 . C30 . 112.29(11) yes
O29 . C30 . C31 . 108.63(13) yes
O29 . C30 . H301 . 107.9 no
C31 . C30 . H301 . 110.2 no
O29 . C30 . H302 . 109.5 no
C31 . C30 . H302 . 111.2 no
H301 . C30 . H302 . 109.3 no
C30 . C31 . C32 . 114.44(17) yes
C30 . C31 . H312 . 110.7 no
C32 . C31 . H312 . 106.5 no
C30 . C31 . H311 . 108.0 no
C32 . C31 . H311 . 108.0 no
H312 . C31 . H311 . 109.0 no
C31 . C32 . H321 . 109.6 no
C31 . C32 . H322 . 108.2 no
H321 . C32 . H322 . 110.2 no
C31 . C32 . H323 . 111.0 no
H321 . C32 . H323 . 109.2 no
H322 . C32 . H323 . 108.8 no
C26 . O33 . C34 . 112.12(14) yes
O33 . C34 . C35 . 109.52(18) yes
O33 . C34 . H341 . 108.7 no
C35 . C34 . H341 . 110.3 no
O33 . C34 . H342 . 110.1 no
C35 . C34 . H342 . 108.9 no
H341 . C34 . H342 . 109.4 no
C34 . C35 . C36 . 111.2(2) yes
C34 . C35 . H352 . 109.3 no
C36 . C35 . H352 . 111.3 no
C34 . C35 . H351 . 109.1 no
C36 . C35 . H351 . 99.8 no
H352 . C35 . H351 . 115.9 no
C35 . C36 . H361 . 110.6 no
C35 . C36 . H362 . 109.3 no
H361 . C36 . H362 . 110.1 no
C35 . C36 . H363 . 108.6 no
H361 . C36 . H363 . 108.9 no
H362 . C36 . H363 . 109.3 no
C27 . O37 . C38 . 102.67(17) yes
C27 . O37 . C138 . 126.4(2) yes
O37 . C38 . C39 . 107.8(2) yes
O37 . C38 . H382 . 112.2 no
C39 . C38 . H382 . 108.0 no
O37 . C38 . H381 . 111.7 no
C39 . C38 . H381 . 107.3 no
H382 . C38 . H381 . 109.7 no
C38 . C39 . C40 . 111.3(3) yes
C38 . C39 . H391 . 108.8 no
C40 . C39 . H391 . 111.4 no
C38 . C39 . H392 . 107.5 no
C40 . C39 . H392 . 106.6 no
H391 . C39 . H392 . 111.2 no
C39 . C40 . H401 . 110.3 no
C39 . C40 . H402 . 107.6 no
H401 . C40 . H402 . 109.7 no
C39 . C40 . H403 . 111.1 no
H401 . C40 . H403 . 108.6 no
H402 . C40 . H403 . 109.5 no
O37 . C138 . C139 . 105.5(3) yes
O37 . C138 . H1382 . 108.8 no
C139 . C138 . H1382 . 109.4 no
O37 . C138 . H1381 . 111.2 no
C139 . C138 . H1381 . 112.8 no
H1382 . C138 . H1381 . 108.9 no
C138 . C139 . C140 . 108.3(3) yes
C138 . C139 . H1391 . 108.8 no
C140 . C139 . H1391 . 111.7 no
C138 . C139 . H1392 . 108.7 no
C140 . C139 . H1392 . 110.4 no
H1391 . C139 . H1392 . 108.8 no
C139 . C140 . H1401 . 103.2 no
C139 . C140 . H1402 . 111.2 no
H1401 . C140 . H1402 . 108.9 no
C139 . C140 . H1403 . 112.3 no
H1401 . C140 . H1403 . 109.4 no
H1402 . C140 . H1403 . 111.4 no
C28 . O41 . C42 . 112.20(12) yes
O41 . C42 . C43 . 109.13(14) yes
O41 . C42 . H422 . 109.1 no
C43 . C42 . H422 . 109.8 no
O41 . C42 . H421 . 109.6 no
C43 . C42 . H421 . 109.5 no
H422 . C42 . H421 . 109.7 no
C42 . C43 . C44 . 110.55(17) yes
C42 . C43 . H431 . 108.7 no
C44 . C43 . H431 . 110.9 no
C42 . C43 . H432 . 106.9 no
C44 . C43 . H432 . 109.7 no
H431 . C43 . H432 . 109.9 no
C43 . C44 . H441 . 111.3 no
C43 . C44 . H442 . 110.6 no
H441 . C44 . H442 . 108.1 no
C43 . C44 . H443 . 112.0 no
H441 . C44 . H443 . 107.8 no
H442 . C44 . H443 . 106.8 no
C8 . C45 . C46 . 113.88(15) yes
C8 . C45 . H452 . 109.8 no
C46 . C45 . H452 . 107.1 no
C8 . C45 . H451 . 109.2 no
C46 . C45 . H451 . 105.8 no
H452 . C45 . H451 . 111.1 no
C45 . C46 . C47 . 111.24(17) yes
C45 . C46 . H461 . 106.9 no
C47 . C46 . H461 . 110.4 no
C45 . C46 . H462 . 108.6 no
C47 . C46 . H462 . 111.1 no
H461 . C46 . H462 . 108.5 no
C46 . C47 . H471 . 109.5 no
C46 . C47 . H472 . 111.9 no
H471 . C47 . H472 . 107.8 no
C46 . C47 . H473 . 110.2 no
H471 . C47 . H473 . 109.1 no
H472 . C47 . H473 . 108.3 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
C139 . H381 . C27 . 123 1.025 2.541 3.210(3) yes
C43 . H432 . O29 . 137 0.988 2.592 3.381(3) yes


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) PART(1002, OCC) 
WEIGHT -1 PART(1002, OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 202,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   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 312,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 352,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  38,X'S) H   ( 382,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
CONTINUE C   ( 140,X'S) H   (1401,X'S) H   (1402,X'S) H   (1403,X'S) 
RIDE C   ( 138,X'S) H   (1382,X'S) H   (1381,X'S) 
RIDE C   ( 139,X'S) H   (1391,X'S) H   (1392,X'S) 
RIDE C   (  42,X'S) H   ( 422,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) 
RIDE C   (  45,X'S) H   ( 452,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,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 1.441000 , 0.0050000 = O(37) TO C(38) 
DISTANCE 1.525000 , 0.0050000 = C(38) TO C(39) 
DISTANCE 1.539000 , 0.0050000 = C(39) TO C(40) 
ANGLE 109.000000 , 1.000000 = O(37) TO C(38) TO C(39) 
ANGLE 109.000000 , 1.000000 = C(38) TO C(39) TO C(40) 
DISTANCE 1.441000 , 0.0050000 = O(37) TO C(138) 
DISTANCE 1.525000 , 0.0050000 = C(138) TO C(139) 
DISTANCE 1.539000 , 0.0050000 = C(139) TO C(140) 
ANGLE 109.000000 , 1.000000 = O(37) TO C(138) TO C(139) 
ANGLE 109.000000 , 1.000000 = C(138) TO C(139) TO C(140) 
U(IJ)'S  0.0, 0.0010000 = C(38) TO C(138) 
U(IJ)'S  0.0, 0.0010000 = C(39) TO C(139) 
U(IJ)'S  0.0, 0.0010000 = C(40) TO C(140) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 1006510'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_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                   13.22632(10)
_cell_length_b                   25.83704(17)
_cell_length_c                   20.88126(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.7860(7)
_cell_angle_gamma                90
_cell_volume                     7031.90(9)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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'
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'
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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2


_chemical_formula_sum            'C161 H182 Cl2 O16'
_chemical_formula_moiety         '2(C80 H90 O8), C H2 Cl2 '
_chemical_compound_source        ?
_chemical_formula_weight         2444.11


_cell_measurement_reflns_used    73292
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    190

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_max          0.320

_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2620
_exptl_absorpt_coefficient_mu    0.908

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.90
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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      190
_diffrn_ambient_pressure         101
_diffrn_reflns_number            160835
_reflns_number_total             14412
_diffrn_reflns_av_R_equivalents  0.036


_diffrn_reflns_theta_min         4.626
_diffrn_reflns_theta_max         75.985
_diffrn_measured_fraction_theta_max 0.980

_diffrn_reflns_theta_full        70.666
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              32
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   4.62
_oxford_diffrn_Wilson_scale      0.12

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.61
_refine_diff_density_max         0.57

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         14412
_refine_ls_number_restraints     278
_refine_ls_number_parameters     961
_oxford_refine_ls_R_factor_ref   0.0802
_refine_ls_wR_factor_ref         0.1379
_refine_ls_goodness_of_fit_ref   1.0443
_refine_ls_shift/su_max          0.0031676
_refine_ls_shift/su_mean         0.0001817


_oxford_reflns_number_all        14412
_refine_ls_R_factor_all          0.0802
_refine_ls_wR_factor_all         0.1379

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12059
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_gt          0.1299

_chemical_absolute_configuration .


_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: 
 0.115E+04 0.180E+04 890. 214. 
;

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 0.3860(2) 0.81723(10) 0.80412(14) 0.0583 1.0000 Uani . . . . . .
C2 C 0.4760(2) 0.80711(11) 0.85893(13) 0.0648 1.0000 Uani . . . . . .
C3 C 0.5015(2) 0.74990(10) 0.85473(12) 0.0555 1.0000 Uani . . . . . .
C4 C 0.4268(2) 0.71402(11) 0.86107(13) 0.0606 1.0000 Uani . . . . . .
C5 C 0.4236(2) 0.66579(10) 0.83198(12) 0.0551 1.0000 Uani . . . . . .
C6 C 0.49796(17) 0.65550(8) 0.79386(10) 0.0436 1.0000 Uani . . . . . .
C7 C 0.58414(17) 0.68743(8) 0.79525(10) 0.0423 1.0000 Uani . . . . . .
C8 C 0.64655(16) 0.66978(8) 0.74447(10) 0.0393 1.0000 Uani . . . . . .
C9 C 0.56568(16) 0.63807(8) 0.70098(10) 0.0400 1.0000 Uani . . . . . .
C10 C 0.48622(17) 0.62476(8) 0.73404(11) 0.0441 1.0000 Uani . . . . . .
C11 C 0.39786(18) 0.60034(9) 0.70197(13) 0.0513 1.0000 Uani . . . . . .
C12 C 0.3840(2) 0.59833(10) 0.63474(14) 0.0583 1.0000 Uani . . . . . .
C13 C 0.4564(2) 0.61819(10) 0.60013(12) 0.0543 1.0000 Uani . . . . . .
C14 C 0.4198(3) 0.63678(12) 0.53093(13) 0.0708 1.0000 Uani . . . . . .
C15 C 0.3422(2) 0.67958(12) 0.53413(13) 0.0662 1.0000 Uani . . . . . .
C16 C 0.2379(3) 0.67126(13) 0.51174(16) 0.0811 1.0000 Uani . . . . . .
C17 C 0.1663(3) 0.70733(14) 0.52271(18) 0.0853 1.0000 Uani . . . . . .
C18 C 0.1947(2) 0.75113(13) 0.55809(16) 0.0741 1.0000 Uani . . . . . .
C19 C 0.2984(2) 0.76194(11) 0.58149(13) 0.0592 1.0000 Uani . . . . . .
C20 C 0.3302(2) 0.81166(10) 0.61805(13) 0.0587 1.0000 Uani . . . . . .
C21 C 0.3155(2) 0.81353(9) 0.68829(14) 0.0555 1.0000 Uani . . . . . .
C22 C 0.2172(2) 0.81520(11) 0.70491(16) 0.0650 1.0000 Uani . . . . . .
C23 C 0.2034(2) 0.81914(11) 0.76828(17) 0.0707 1.0000 Uani . . . . . .
C24 C 0.2873(2) 0.81943(11) 0.81767(16) 0.0694 1.0000 Uani . . . . . .
C25 C 0.58668(19) 0.73438(9) 0.82718(11) 0.0488 1.0000 Uani . . . . . .
C26 C 0.55242(18) 0.63310(9) 0.63387(11) 0.0478 1.0000 Uani . . . . . .
C27 C 0.3699(2) 0.72613(11) 0.56708(12) 0.0580 1.0000 Uani . . . . . .
C28 C 0.39873(19) 0.81620(9) 0.73903(13) 0.0535 1.0000 Uani . . . . . .
O29 O 0.66592(14) 0.76857(7) 0.82406(9) 0.0602 1.0000 Uani D U . . . .
C30 C 0.7247(3) 0.77889(15) 0.88770(15) 0.0853 0.815(6) Uani D U P 6 1 .
C31 C 0.7920(3) 0.82574(18) 0.8838(2) 0.0935 0.815(6) Uani D U P 6 1 .
C32 C 0.8642(4) 0.8304(2) 0.9505(3) 0.1230 0.815(6) Uani D U P 6 1 .
C230 C 0.7166(3) 0.78508(15) 0.88741(15) 0.0522 0.185(6) Uani D U P 6 2 .
C231 C 0.8175(3) 0.81100(18) 0.8787(2) 0.0897 0.185(6) Uani D U P 6 2 .
C232 C 0.7968(14) 0.8641(5) 0.8455(10) 0.1021 0.185(6) Uani D U P 6 2 .
O33 O 0.62839(14) 0.65067(8) 0.60136(8) 0.0587 1.0000 Uani D U . . . .
C34 C 0.7074(3) 0.61465(16) 0.59266(18) 0.0754 0.797(4) Uani D U P 4 1 .
C35 C 0.6765(4) 0.5861(2) 0.5298(2) 0.1005 0.797(4) Uani D U P 4 1 .
C36 C 0.7609(4) 0.5494(2) 0.5155(3) 0.1057 0.797(4) Uani D U P 4 1 .
C234 C 0.6472(9) 0.6101(5) 0.5574(6) 0.0749 0.203(4) Uani D U P 4 2 .
C235 C 0.7591(8) 0.5929(3) 0.5732(8) 0.0769 0.203(4) Uani D U P 4 2 .
C236 C 0.7805(4) 0.5360(2) 0.5576(3) 0.1060 0.203(4) Uani D U P 4 2 .
O37 O 0.47249(13) 0.73557(7) 0.58855(8) 0.0578 1.0000 Uani D U . . . .
C38 C 0.5160(3) 0.76231(14) 0.53952(14) 0.0708 0.750(5) Uani D U P 3 1 .
C39 C 0.6208(3) 0.77924(19) 0.5721(2) 0.0847 0.750(5) Uani D U P 3 1 .
C40 C 0.6617(5) 0.8180(2) 0.5276(3) 0.1101 0.750(5) Uani D U P 3 1 .
C238 C 0.5413(3) 0.75596(14) 0.54764(14) 0.0707 0.250(5) Uani D U P 3 2 .
C239 C 0.5277(8) 0.8140(3) 0.5325(6) 0.0715 0.250(5) Uani D U P 3 2 .
C240 C 0.6056(10) 0.8339(5) 0.4910(6) 0.0774 0.250(5) Uani D U P 3 2 .
O41 O 0.49679(14) 0.81498(7) 0.72389(10) 0.0629 1.0000 Uani D U . . . .
C42 C 0.5399(3) 0.86598(12) 0.72667(18) 0.0797 0.538(5) Uani D U P 1 1 .
C43 C 0.6492(4) 0.8584(3) 0.7154(4) 0.1126 0.538(5) Uani D U P 1 1 .
C44 C 0.7064(7) 0.9100(3) 0.7249(6) 0.1506 0.538(5) Uani D U P 1 1 .
C242 C 0.5566(3) 0.86213(12) 0.72958(18) 0.0796 0.462(5) Uani D U P 1 2 .
C243 C 0.5276(5) 0.8993(3) 0.6722(3) 0.0888 0.462(5) Uani D U P 1 2 .
C244 C 0.5961(7) 0.9479(3) 0.6818(5) 0.1140 0.462(5) Uani D U P 1 2 .
C101 C 0.8731(2) 0.44723(9) 0.85912(13) 0.0544 1.0000 Uani . . . . . .
C102 C 0.7598(2) 0.44769(9) 0.82938(15) 0.0594 1.0000 Uani . . . . . .
C103 C 0.72088(18) 0.50121(9) 0.84285(13) 0.0505 1.0000 Uani . . . . . .
C104 C 0.7259(2) 0.51587(10) 0.90747(13) 0.0553 1.0000 Uani . . . . . .
C105 C 0.73740(18) 0.56704(10) 0.92642(12) 0.0519 1.0000 Uani . . . . . .
C106 C 0.74656(16) 0.60340(9) 0.87912(11) 0.0434 1.0000 Uani . . . . . .
C107 C 0.72212(15) 0.59104(8) 0.81290(11) 0.0408 1.0000 Uani . . . . . .
C108 C 0.74441(16) 0.63706(8) 0.77220(10) 0.0405 1.0000 Uani . . . . . .
C109 C 0.81909(16) 0.66639(8) 0.82258(11) 0.0428 1.0000 Uani . . . . . .
C110 C 0.80929(17) 0.65011(9) 0.88521(11) 0.0445 1.0000 Uani . . . . . .
C111 C 0.87914(19) 0.66694(10) 0.93910(12) 0.0523 1.0000 Uani . . . . . .
C112 C 0.9655(2) 0.69238(11) 0.92779(13) 0.0574 1.0000 Uani . . . . . .
C113 C 0.98415(18) 0.70287(10) 0.86565(13) 0.0547 1.0000 Uani . . . . . .
C114 C 1.0942(2) 0.70919(12) 0.85511(16) 0.0667 1.0000 Uani . . . . . .
C115 C 1.15012(18) 0.65848(12) 0.87588(14) 0.0593 1.0000 Uani . . . . . .
C116 C 1.2253(2) 0.65653(13) 0.93119(14) 0.0658 1.0000 Uani . . . . . .
C117 C 1.2693(2) 0.60997(14) 0.95266(15) 0.0709 1.0000 Uani . . . . . .
C118 C 1.2377(2) 0.56451(14) 0.92085(15) 0.0706 1.0000 Uani . . . . . .
C119 C 1.16029(19) 0.56434(12) 0.86567(13) 0.0588 1.0000 Uani . . . . . .
C120 C 1.1233(2) 0.51415(12) 0.83231(14) 0.0635 1.0000 Uani . . . . . .
C121 C 1.0452(2) 0.48420(10) 0.86349(13) 0.0562 1.0000 Uani . . . . . .
C122 C 1.0693(2) 0.46582(12) 0.92695(15) 0.0672 1.0000 Uani . . . . . .
C123 C 1.0011(2) 0.43760(11) 0.95548(15) 0.0678 1.0000 Uani . . . . . .
C124 C 0.9036(2) 0.42881(10) 0.92162(15) 0.0619 1.0000 Uani . . . . . .
C125 C 0.70788(17) 0.53960(9) 0.79474(11) 0.0452 1.0000 Uani . . . . . .
C126 C 0.90429(18) 0.69435(9) 0.81307(12) 0.0497 1.0000 Uani . . . . . .
C127 C 1.12072(18) 0.61232(12) 0.84339(12) 0.0561 1.0000 Uani . . . . . .
C128 C 0.9467(2) 0.47348(10) 0.83001(13) 0.0541 1.0000 Uani . . . . . .
O129 O 0.69543(13) 0.52642(6) 0.72949(8) 0.0519 1.0000 Uani . . . . . .
C130 C 0.5992(2) 0.50105(11) 0.70619(15) 0.0638 1.0000 Uani . . . . . .
C131 C 0.6047(3) 0.47498(16) 0.6433(2) 0.0964 1.0000 Uani . . . . . .
C132 C 0.5002(3) 0.45661(16) 0.6099(2) 0.1053 1.0000 Uani . . . . . .
O133 O 0.91715(14) 0.70587(7) 0.75018(9) 0.0595 1.0000 Uani . U . . . .
C134 C 0.9009(3) 0.75890(13) 0.73388(17) 0.0804 1.0000 Uani . . . . . .
C135 C 0.9243(3) 0.76730(17) 0.6667(2) 0.1023 1.0000 Uani . . . . . .
C136 C 0.9177(4) 0.8229(2) 0.6486(3) 0.1558 1.0000 Uani . U . . . .
O137 O 1.04722(13) 0.61350(8) 0.78780(9) 0.0586 1.0000 Uani . . . . . .
C138 C 1.0901(2) 0.61718(16) 0.72958(14) 0.0763 1.0000 Uani . . . . . .
C139 C 1.0065(3) 0.60837(16) 0.67213(16) 0.0848 1.0000 Uani . . . . . .
C140 C 1.0501(4) 0.6032(3) 0.6098(2) 0.1480 1.0000 Uani . . . . . .
O141 O 0.91959(15) 0.49193(8) 0.76686(9) 0.0637 1.0000 Uani D U . . . .
C142 C 0.9338(8) 0.4498(2) 0.7234(3) 0.0799 0.531(7) Uani D U P 2 1 .
C143 C 0.9131(7) 0.4706(3) 0.6542(3) 0.0935 0.531(7) Uani D U P 2 1 .
C144 C 0.9042(10) 0.4276(4) 0.6030(4) 0.1247 0.531(7) Uani D U P 2 1 .
C342 C 0.8922(5) 0.4574(4) 0.7132(4) 0.0769 0.469(7) Uani D U P 2 2 .
C343 C 0.9930(6) 0.4447(4) 0.6915(4) 0.0998 0.469(7) Uani D U P 2 2 .
C344 C 0.9693(9) 0.4107(5) 0.6305(5) 0.1177 0.469(7) Uani D U P 2 2 .
Cl901 Cl 0.4954(3) 1.0260(2) 0.5011(2) 0.1507 0.275(3) Uani D . P 5 1 .
C902 C 0.5191(6) 1.0486(3) 0.5800(2) 0.1236 0.275(3) Uani D U P 5 1 .
Cl903 Cl 0.5644(5) 1.0075(4) 0.6436(4) 0.1902 0.275(3) Uani D U P 5 1 .
Cl911 Cl 0.4826(3) 1.0495(2) 0.4991(2) 0.1505 0.225(3) Uani D . P 5 2 .
C912 C 0.5100(6) 1.0360(3) 0.5813(2) 0.1236 0.225(3) Uani D U P 5 2 .
Cl913 Cl 0.5380(7) 0.9706(3) 0.5904(6) 0.1909 0.225(3) Uani D U P 5 2 .
H21 H 0.4573 0.8146 0.8999 0.0842 1.0000 Uiso R . . . . .
H22 H 0.5328 0.8280 0.8531 0.0842 1.0000 Uiso R . . . . .
H41 H 0.3755 0.7227 0.8860 0.0766 1.0000 Uiso R . . . . .
H51 H 0.3737 0.6405 0.8376 0.0698 1.0000 Uiso R . . . . .
H81 H 0.6652 0.6989 0.7212 0.0498 1.0000 Uiso R . . . . .
H111 H 0.3490 0.5860 0.7255 0.0674 1.0000 Uiso R . . . . .
H121 H 0.3241 0.5824 0.6114 0.0733 1.0000 Uiso R . . . . .
H141 H 0.4759 0.6502 0.5131 0.0902 1.0000 Uiso R . . . . .
H142 H 0.3894 0.6089 0.5048 0.0902 1.0000 Uiso R . . . . .
H161 H 0.2167 0.6404 0.4886 0.1020 1.0000 Uiso R . . . . .
H171 H 0.0962 0.7015 0.5050 0.1049 1.0000 Uiso R . . . . .
H181 H 0.1436 0.7746 0.5671 0.0977 1.0000 Uiso R . . . . .
H201 H 0.2917 0.8391 0.5955 0.0746 1.0000 Uiso R . . . . .
H202 H 0.4011 0.8168 0.6172 0.0746 1.0000 Uiso R . . . . .
H221 H 0.1592 0.8135 0.6712 0.0831 1.0000 Uiso R . . . . .
H231 H 0.1360 0.8214 0.7780 0.0898 1.0000 Uiso R . . . . .
H241 H 0.2770 0.8214 0.8615 0.0864 1.0000 Uiso R . . . . .
H301 H 0.6800 0.7859 0.9177 0.1003 0.815(6) Uiso R . P 6 1 .
H302 H 0.7665 0.7499 0.9022 0.1003 0.815(6) Uiso R . P 6 1 .
H311 H 0.7512 0.8560 0.8747 0.1179 0.815(6) Uiso R . P 6 1 .
H312 H 0.8320 0.8207 0.8506 0.1179 0.815(6) Uiso R . P 6 1 .
H321 H 0.9086 0.8593 0.9502 0.1459 0.815(6) Uiso R . P 6 1 .
H322 H 0.8232 0.8350 0.9832 0.1459 0.815(6) Uiso R . P 6 1 .
H323 H 0.9040 0.7997 0.9592 0.1459 0.815(6) Uiso R . P 6 1 .
H2301 H 0.6702 0.8084 0.9024 0.0761 0.185(6) Uiso R . P 6 2 .
H2302 H 0.7227 0.7547 0.9134 0.0761 0.185(6) Uiso R . P 6 2 .
H2311 H 0.8250 0.8370 0.9114 0.0874 0.185(6) Uiso R . P 6 2 .
H2312 H 0.8697 0.7857 0.8896 0.0874 0.185(6) Uiso R . P 6 2 .
H2321 H 0.8623 0.8800 0.8485 0.0959 0.185(6) Uiso R . P 6 2 .
H2322 H 0.7447 0.8895 0.8347 0.0959 0.185(6) Uiso R . P 6 2 .
H2323 H 0.7895 0.8382 0.8129 0.0959 0.185(6) Uiso R . P 6 2 .
H341 H 0.7697 0.6326 0.5911 0.1009 0.797(4) Uiso R . P 4 1 .
H342 H 0.7174 0.5910 0.6280 0.1009 0.797(4) Uiso R . P 4 1 .
H351 H 0.6613 0.6103 0.4953 0.1300 0.797(4) Uiso R . P 4 1 .
H352 H 0.6169 0.5664 0.5329 0.1300 0.797(4) Uiso R . P 4 1 .
H361 H 0.7387 0.5316 0.4758 0.1191 0.797(4) Uiso R . P 4 1 .
H362 H 0.8206 0.5690 0.5123 0.1191 0.797(4) Uiso R . P 4 1 .
H363 H 0.7762 0.5250 0.5499 0.1191 0.797(4) Uiso R . P 4 1 .
H2341 H 0.6296 0.6194 0.5129 0.0771 0.203(4) Uiso R . P 4 2 .
H2342 H 0.6065 0.5815 0.5661 0.0771 0.203(4) Uiso R . P 4 2 .
H2351 H 0.7833 0.5978 0.6183 0.0872 0.203(4) Uiso R . P 4 2 .
H2352 H 0.7962 0.6148 0.5489 0.0872 0.203(4) Uiso R . P 4 2 .
H2361 H 0.8518 0.5287 0.5677 0.1188 0.203(4) Uiso R . P 4 2 .
H2362 H 0.7443 0.5137 0.5819 0.1188 0.203(4) Uiso R . P 4 2 .
H2363 H 0.7572 0.5307 0.5125 0.1188 0.203(4) Uiso R . P 4 2 .
H381 H 0.4753 0.7914 0.5237 0.0902 0.750(5) Uiso R . P 3 1 .
H382 H 0.5208 0.7394 0.5046 0.0902 0.750(5) Uiso R . P 3 1 .
H391 H 0.6163 0.7948 0.6127 0.1039 0.750(5) Uiso R . P 3 1 .
H392 H 0.6653 0.7502 0.5788 0.1039 0.750(5) Uiso R . P 3 1 .
H401 H 0.7280 0.8292 0.5475 0.1257 0.750(5) Uiso R . P 3 1 .
H402 H 0.6167 0.8469 0.5209 0.1257 0.750(5) Uiso R . P 3 1 .
H403 H 0.6657 0.8023 0.4869 0.1257 0.750(5) Uiso R . P 3 1 .
H2381 H 0.6103 0.7515 0.5686 0.0900 0.250(5) Uiso R . P 3 2 .
H2382 H 0.5301 0.7370 0.5081 0.0900 0.250(5) Uiso R . P 3 2 .
H2391 H 0.5283 0.8323 0.5720 0.0938 0.250(5) Uiso R . P 3 2 .
H2392 H 0.4627 0.8180 0.5055 0.0938 0.250(5) Uiso R . P 3 2 .
H2401 H 0.5926 0.8696 0.4820 0.0892 0.250(5) Uiso R . P 3 2 .
H2402 H 0.6708 0.8301 0.5178 0.0892 0.250(5) Uiso R . P 3 2 .
H2403 H 0.6052 0.8158 0.4514 0.0892 0.250(5) Uiso R . P 3 2 .
H421 H 0.5402 0.8808 0.7684 0.1009 0.538(5) Uiso R . P 1 1 .
H422 H 0.5021 0.8876 0.6944 0.1009 0.538(5) Uiso R . P 1 1 .
H431 H 0.6849 0.8346 0.7458 0.1336 0.538(5) Uiso R . P 1 1 .
H432 H 0.6482 0.8457 0.6725 0.1336 0.538(5) Uiso R . P 1 1 .
H441 H 0.7751 0.9070 0.7174 0.2280 0.538(5) Uiso R . P 1 1 .
H442 H 0.7066 0.9225 0.7678 0.2280 0.538(5) Uiso R . P 1 1 .
H443 H 0.6699 0.9336 0.6945 0.2280 0.538(5) Uiso R . P 1 1 .
H2421 H 0.5484 0.8788 0.7689 0.1009 0.462(5) Uiso R . P 1 2 .
H2422 H 0.6266 0.8532 0.7312 0.1009 0.462(5) Uiso R . P 1 2 .
H2431 H 0.4595 0.9110 0.6723 0.1277 0.462(5) Uiso R . P 1 2 .
H2432 H 0.5309 0.8825 0.6322 0.1277 0.462(5) Uiso R . P 1 2 .
H2441 H 0.5770 0.9716 0.6470 0.2081 0.462(5) Uiso R . P 1 2 .
H2442 H 0.5927 0.9647 0.7218 0.2081 0.462(5) Uiso R . P 1 2 .
H2443 H 0.6641 0.9361 0.6817 0.2081 0.462(5) Uiso R . P 1 2 .
H1021 H 0.7241 0.4219 0.8490 0.0762 1.0000 Uiso R . . . . .
H1022 H 0.7510 0.4418 0.7839 0.0762 1.0000 Uiso R . . . . .
H1041 H 0.7208 0.4899 0.9390 0.0702 1.0000 Uiso R . . . . .
H1051 H 0.7391 0.5770 0.9704 0.0676 1.0000 Uiso R . . . . .
H1081 H 0.7780 0.6258 0.7379 0.0524 1.0000 Uiso R . . . . .
H1111 H 0.8662 0.6610 0.9819 0.0661 1.0000 Uiso R . . . . .
H1121 H 1.0147 0.7031 0.9639 0.0724 1.0000 Uiso R . . . . .
H1141 H 1.1262 0.7370 0.8805 0.0852 1.0000 Uiso R . . . . .
H1142 H 1.0958 0.7157 0.8105 0.0852 1.0000 Uiso R . . . . .
H1161 H 1.2463 0.6875 0.9541 0.0822 1.0000 Uiso R . . . . .
H1171 H 1.3223 0.6092 0.9896 0.0900 1.0000 Uiso R . . . . .
H1181 H 1.2682 0.5327 0.9366 0.0864 1.0000 Uiso R . . . . .
H1201 H 1.1811 0.4924 0.8320 0.0814 1.0000 Uiso R . . . . .
H1202 H 1.0929 0.5222 0.7889 0.0814 1.0000 Uiso R . . . . .
H1221 H 1.1353 0.4732 0.9510 0.0826 1.0000 Uiso R . . . . .
H1231 H 1.0207 0.4245 0.9983 0.0866 1.0000 Uiso R . . . . .
H1241 H 0.8563 0.4093 0.9413 0.0774 1.0000 Uiso R . . . . .
H1301 H 0.5453 0.5258 0.6998 0.0789 1.0000 Uiso R . . . . .
H1302 H 0.5859 0.4759 0.7369 0.0789 1.0000 Uiso R . . . . .
H1311 H 0.6318 0.4988 0.6160 0.1183 1.0000 Uiso R . . . . .
H1312 H 0.6491 0.4459 0.6513 0.1183 1.0000 Uiso R . . . . .
H1321 H 0.5060 0.4403 0.5699 0.1232 1.0000 Uiso R . . . . .
H1322 H 0.4558 0.4856 0.6018 0.1232 1.0000 Uiso R . . . . .
H1323 H 0.4731 0.4328 0.6371 0.1232 1.0000 Uiso R . . . . .
H1381 H 1.1205 0.6502 0.7266 0.1034 1.0000 Uiso R . . . . .
H1382 H 1.1407 0.5910 0.7297 0.1034 1.0000 Uiso R . . . . .
H1391 H 0.9602 0.6367 0.6691 0.1101 1.0000 Uiso R . . . . .
H1392 H 0.9710 0.5773 0.6781 0.1101 1.0000 Uiso R . . . . .
H1401 H 0.9974 0.5982 0.5734 0.1712 1.0000 Uiso R . . . . .
H1402 H 1.0858 0.6344 0.6044 0.1712 1.0000 Uiso R . . . . .
H1403 H 1.0966 0.5749 0.6134 0.1712 1.0000 Uiso R . . . . .
H1421 H 1.0011 0.4358 0.7326 0.1280 0.531(7) Uiso R . P 2 1 .
H1422 H 0.8853 0.4236 0.7283 0.1280 0.531(7) Uiso R . P 2 1 .
H1431 H 0.9650 0.4947 0.6485 0.1383 0.531(7) Uiso R . P 2 1 .
H1432 H 0.8481 0.4872 0.6465 0.1383 0.531(7) Uiso R . P 2 1 .
H1441 H 0.8912 0.4405 0.5598 0.1743 0.531(7) Uiso R . P 2 1 .
H1442 H 0.9691 0.4109 0.6108 0.1743 0.531(7) Uiso R . P 2 1 .
H1443 H 0.8523 0.4035 0.6088 0.1743 0.531(7) Uiso R . P 2 1 .
H3421 H 0.8609 0.4274 0.7274 0.1280 0.469(7) Uiso R . P 2 2 .
H3422 H 0.8468 0.4729 0.6783 0.1280 0.469(7) Uiso R . P 2 2 .
H3431 H 1.0302 0.4752 0.6848 0.1384 0.469(7) Uiso R . P 2 2 .
H3432 H 1.0333 0.4238 0.7235 0.1384 0.469(7) Uiso R . P 2 2 .
H3441 H 1.0305 0.4010 0.6154 0.1742 0.469(7) Uiso R . P 2 2 .
H3442 H 0.9287 0.4319 0.5990 0.1742 0.469(7) Uiso R . P 2 2 .
H3443 H 0.9318 0.3805 0.6377 0.1742 0.469(7) Uiso R . P 2 2 .
H9021 H 0.5686 1.0755 0.5817 0.1684 0.275(3) Uiso R . P 5 1 .
H9022 H 0.4564 1.0626 0.5887 0.1684 0.275(3) Uiso R . P 5 1 .
H9121 H 0.5682 1.0552 0.6011 0.1683 0.225(3) Uiso R . P 5 2 .
H9122 H 0.4528 1.0447 0.6012 0.1683 0.225(3) Uiso R . P 5 2 .
H1341 H 0.9446 0.7802 0.7637 0.0974 1.0000 Uiso R . . . . .
H1342 H 0.8314 0.7677 0.7346 0.0974 1.0000 Uiso R . . . . .
H1351 H 0.9916 0.7551 0.6653 0.1217 1.0000 Uiso R . . . . .
H1352 H 0.8763 0.7486 0.6364 0.1217 1.0000 Uiso R . . . . .
H1361 H 0.9325 0.8288 0.6063 0.1703 1.0000 Uiso R . . . . .
H1362 H 0.9657 0.8412 0.6795 0.1703 1.0000 Uiso R . . . . .
H1363 H 0.8503 0.8347 0.6506 0.1703 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.271(19)
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 . 1.527(4) yes
C1 . C24 . 1.383(4) yes
C1 . C28 . 1.398(4) yes
C2 . C3 . 1.522(4) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . C4 . 1.377(4) yes
C3 . C25 . 1.408(4) yes
C4 . C5 . 1.384(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.392(3) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.403(3) yes
C6 . C10 . 1.466(3) yes
C7 . C8 . 1.520(3) yes
C7 . C25 . 1.382(3) yes
C8 . C9 . 1.520(3) yes
C8 . C108 . 1.572(3) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.395(3) yes
C9 . C26 . 1.388(3) yes
C10 . C11 . 1.395(3) yes
C11 . C12 . 1.385(4) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.392(4) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.521(3) yes
C13 . C26 . 1.398(3) yes
C14 . C15 . 1.518(4) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C15 . C16 . 1.397(4) yes
C15 . C27 . 1.403(4) yes
C16 . C17 . 1.375(5) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.368(5) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.404(4) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.517(4) yes
C19 . C27 . 1.391(4) yes
C20 . C21 . 1.513(4) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.401(4) yes
C21 . C28 . 1.394(4) yes
C22 . C23 . 1.370(4) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.380(5) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . O29 . 1.381(3) yes
C26 . O33 . 1.382(3) yes
C27 . O37 . 1.377(3) yes
C28 . O41 . 1.387(3) yes
O29 . C30 . 1.446(3) yes
O29 . C230 . 1.442(3) yes
C30 . C31 . 1.513(3) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C31 . C32 . 1.553(4) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C230 . C231 . 1.532(3) yes
C230 . H2301 . 0.950 no
C230 . H2302 . 0.950 no
C231 . C232 . 1.541(5) yes
C231 . H2311 . 0.950 no
C231 . H2312 . 0.950 no
C232 . H2321 . 0.950 no
C232 . H2322 . 0.950 no
C232 . H2323 . 0.950 no
O33 . C34 . 1.434(3) yes
O33 . C234 . 1.444(5) yes
C34 . C35 . 1.500(4) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.532(4) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C234 . C235 . 1.526(5) yes
C234 . H2341 . 0.950 no
C234 . H2342 . 0.950 no
C235 . C236 . 1.543(5) yes
C235 . H2351 . 0.950 no
C235 . H2352 . 0.950 no
C236 . H2361 . 0.950 no
C236 . H2362 . 0.950 no
C236 . H2363 . 0.950 no
O37 . C38 . 1.434(3) yes
O37 . C238 . 1.449(3) yes
C38 . C39 . 1.502(4) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . C40 . 1.526(4) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C238 . C239 . 1.537(5) yes
C238 . H2381 . 0.950 no
C238 . H2382 . 0.950 no
C239 . C240 . 1.543(5) yes
C239 . H2391 . 0.950 no
C239 . H2392 . 0.950 no
C240 . H2401 . 0.950 no
C240 . H2402 . 0.950 no
C240 . H2403 . 0.950 no
O41 . C42 . 1.433(3) yes
O41 . C242 . 1.446(3) yes
C42 . C43 . 1.517(4) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.531(5) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C242 . C243 . 1.532(4) yes
C242 . H2421 . 0.950 no
C242 . H2422 . 0.950 no
C243 . C244 . 1.542(5) yes
C243 . H2431 . 0.950 no
C243 . H2432 . 0.950 no
C244 . H2441 . 0.950 no
C244 . H2442 . 0.950 no
C244 . H2443 . 0.950 no
C101 . C102 . 1.521(4) yes
C101 . C124 . 1.383(4) yes
C101 . C128 . 1.407(4) yes
C102 . C103 . 1.519(3) yes
C102 . H1021 . 0.950 no
C102 . H1022 . 0.950 no
C103 . C104 . 1.392(4) yes
C103 . C125 . 1.401(3) yes
C104 . C105 . 1.381(4) yes
C104 . H1041 . 0.950 no
C105 . C106 . 1.383(3) yes
C105 . H1051 . 0.950 no
C106 . C107 . 1.402(3) yes
C106 . C110 . 1.458(3) yes
C107 . C108 . 1.519(3) yes
C107 . C125 . 1.386(3) yes
C108 . C109 . 1.518(3) yes
C108 . H1081 . 0.950 no
C109 . C110 . 1.401(3) yes
C109 . C126 . 1.381(3) yes
C110 . C111 . 1.398(3) yes
C111 . C112 . 1.373(4) yes
C111 . H1111 . 0.950 no
C112 . C113 . 1.388(4) yes
C112 . H1121 . 0.950 no
C113 . C114 . 1.518(4) yes
C113 . C126 . 1.405(3) yes
C114 . C115 . 1.531(4) yes
C114 . H1141 . 0.950 no
C114 . H1142 . 0.950 no
C115 . C116 . 1.391(4) yes
C115 . C127 . 1.394(4) yes
C116 . C117 . 1.378(4) yes
C116 . H1161 . 0.950 no
C117 . C118 . 1.379(5) yes
C117 . H1171 . 0.950 no
C118 . C119 . 1.405(4) yes
C118 . H1181 . 0.950 no
C119 . C120 . 1.513(4) yes
C119 . C127 . 1.395(4) yes
C120 . C121 . 1.522(4) yes
C120 . H1201 . 0.950 no
C120 . H1202 . 0.950 no
C121 . C122 . 1.393(4) yes
C121 . C128 . 1.398(4) yes
C122 . C123 . 1.372(4) yes
C122 . H1221 . 0.950 no
C123 . C124 . 1.380(4) yes
C123 . H1231 . 0.950 no
C124 . H1241 . 0.950 no
C125 . O129 . 1.387(3) yes
C126 . O133 . 1.385(3) yes
C127 . O137 . 1.382(3) yes
C128 . O141 . 1.391(3) yes
O129 . C130 . 1.441(3) yes
C130 . C131 . 1.489(4) yes
C130 . H1301 . 0.950 no
C130 . H1302 . 0.950 no
C131 . C132 . 1.514(5) yes
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C132 . H1321 . 0.950 no
C132 . H1322 . 0.950 no
C132 . H1323 . 0.950 no
O133 . C134 . 1.419(4) yes
C134 . C135 . 1.502(5) yes
C134 . H1341 . 0.950 no
C134 . H1342 . 0.950 no
C135 . C136 . 1.484(6) yes
C135 . H1351 . 0.950 no
C135 . H1352 . 0.950 no
C136 . H1361 . 0.950 no
C136 . H1362 . 0.950 no
C136 . H1363 . 0.950 no
O137 . C138 . 1.430(3) yes
C138 . C139 . 1.504(4) yes
C138 . H1381 . 0.950 no
C138 . H1382 . 0.950 no
C139 . C140 . 1.515(5) yes
C139 . H1391 . 0.950 no
C139 . H1392 . 0.950 no
C140 . H1401 . 0.950 no
C140 . H1402 . 0.950 no
C140 . H1403 . 0.950 no
O141 . C142 . 1.449(4) yes
O141 . C342 . 1.430(5) yes
C142 . C143 . 1.522(5) yes
C142 . H1421 . 0.950 no
C142 . H1422 . 0.950 no
C143 . C144 . 1.532(5) yes
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C144 . H1441 . 0.950 no
C144 . H1442 . 0.950 no
C144 . H1443 . 0.950 no
C342 . C343 . 1.516(5) yes
C342 . H3421 . 0.950 no
C342 . H3422 . 0.950 no
C343 . C344 . 1.535(5) yes
C343 . H3431 . 0.950 no
C343 . H3432 . 0.950 no
C344 . H3441 . 0.950 no
C344 . H3442 . 0.950 no
C344 . H3443 . 0.950 no
Cl901 . C902 . 1.726(4) yes
C902 . Cl903 . 1.726(5) yes
C902 . H9021 . 0.950 no
C902 . H9022 . 0.950 no
Cl911 . C912 . 1.730(4) yes
C912 . Cl913 . 1.732(5) yes
C912 . H9121 . 0.950 no
C912 . H9122 . 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 . C24 . 119.8(3) yes
C2 . C1 . C28 . 121.2(2) yes
C24 . C1 . C28 . 118.3(3) yes
C1 . C2 . C3 . 106.0(2) yes
C1 . C2 . H21 . 110.6 no
C3 . C2 . H21 . 110.1 no
C1 . C2 . H22 . 109.8 no
C3 . C2 . H22 . 110.9 no
H21 . C2 . H22 . 109.5 no
C2 . C3 . C4 . 118.6(2) yes
C2 . C3 . C25 . 120.1(3) yes
C4 . C3 . C25 . 119.0(2) yes
C3 . C4 . C5 . 122.2(2) yes
C3 . C4 . H41 . 119.0 no
C5 . C4 . H41 . 118.8 no
C4 . C5 . C6 . 116.8(2) yes
C4 . C5 . H51 . 122.3 no
C6 . C5 . H51 . 120.9 no
C5 . C6 . C7 . 121.7(2) yes
C5 . C6 . C10 . 127.4(2) yes
C7 . C6 . C10 . 107.71(19) yes
C6 . C7 . C8 . 110.15(18) yes
C6 . C7 . C25 . 118.6(2) yes
C8 . C7 . C25 . 128.9(2) yes
C7 . C8 . C9 . 99.68(16) yes
C7 . C8 . C108 . 114.53(17) yes
C9 . C8 . C108 . 112.46(17) yes
C7 . C8 . H81 . 109.8 no
C9 . C8 . H81 . 109.8 no
C108 . C8 . H81 . 110.2 no
C8 . C9 . C10 . 110.49(18) yes
C8 . C9 . C26 . 127.5(2) yes
C10 . C9 . C26 . 120.0(2) yes
C6 . C10 . C9 . 107.97(19) yes
C6 . C10 . C11 . 127.8(2) yes
C9 . C10 . C11 . 120.9(2) yes
C10 . C11 . C12 . 117.3(2) yes
C10 . C11 . H111 . 121.0 no
C12 . C11 . H111 . 121.6 no
C11 . C12 . C13 . 121.9(2) yes
C11 . C12 . H121 . 119.4 no
C13 . C12 . H121 . 118.7 no
C12 . C13 . C14 . 118.3(2) yes
C12 . C13 . C26 . 119.1(2) yes
C14 . C13 . C26 . 120.4(3) yes
C13 . C14 . C15 . 107.2(2) yes
C13 . C14 . H141 . 110.2 no
C15 . C14 . H141 . 109.3 no
C13 . C14 . H142 . 110.0 no
C15 . C14 . H142 . 110.7 no
H141 . C14 . H142 . 109.5 no
C14 . C15 . C16 . 120.7(3) yes
C14 . C15 . C27 . 121.6(3) yes
C16 . C15 . C27 . 117.2(3) yes
C15 . C16 . C17 . 120.6(3) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 120.2 no
C16 . C17 . C18 . 121.1(3) yes
C16 . C17 . H171 . 118.7 no
C18 . C17 . H171 . 120.2 no
C17 . C18 . C19 . 121.0(3) yes
C17 . C18 . H181 . 119.7 no
C19 . C18 . H181 . 119.3 no
C18 . C19 . C20 . 120.9(3) yes
C18 . C19 . C27 . 116.9(3) yes
C20 . C19 . C27 . 122.1(2) yes
C19 . C20 . C21 . 116.4(2) yes
C19 . C20 . H201 . 107.6 no
C21 . C20 . H201 . 108.1 no
C19 . C20 . H202 . 107.4 no
C21 . C20 . H202 . 107.7 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 121.2(3) yes
C20 . C21 . C28 . 121.5(2) yes
C22 . C21 . C28 . 117.1(3) yes
C21 . C22 . C23 . 121.5(3) yes
C21 . C22 . H221 . 118.8 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 120.0(3) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 120.3 no
C1 . C24 . C23 . 120.9(3) yes
C1 . C24 . H241 . 119.6 no
C23 . C24 . H241 . 119.5 no
C3 . C25 . C7 . 119.5(2) yes
C3 . C25 . O29 . 120.2(2) yes
C7 . C25 . O29 . 119.7(2) yes
C13 . C26 . C9 . 118.8(2) yes
C13 . C26 . O33 . 121.2(2) yes
C9 . C26 . O33 . 119.2(2) yes
C15 . C27 . C19 . 123.1(3) yes
C15 . C27 . O37 . 118.2(3) yes
C19 . C27 . O37 . 118.7(2) yes
C1 . C28 . C21 . 122.0(2) yes
C1 . C28 . O41 . 119.6(2) yes
C21 . C28 . O41 . 118.3(2) yes
C25 . O29 . C30 . 111.7(2) yes
C25 . O29 . C230 . 112.6(2) yes
O29 . C30 . C31 . 109.2(3) yes
O29 . C30 . H301 . 110.0 no
C31 . C30 . H301 . 108.8 no
O29 . C30 . H302 . 109.9 no
C31 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 109.5 no
C30 . C31 . C32 . 107.0(3) yes
C30 . C31 . H311 . 110.4 no
C32 . C31 . H311 . 111.0 no
C30 . C31 . H312 . 109.6 no
C32 . C31 . H312 . 109.4 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . H321 . 110.0 no
C31 . C32 . H322 . 108.4 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 110.0 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
O29 . C230 . C231 . 107.4(3) yes
O29 . C230 . H2301 . 105.4 no
C231 . C230 . H2301 . 112.7 no
O29 . C230 . H2302 . 105.1 no
C231 . C230 . H2302 . 115.9 no
H2301 . C230 . H2302 . 109.5 no
C230 . C231 . C232 . 110.5(7) yes
C230 . C231 . H2311 . 102.2 no
C232 . C231 . H2311 . 71.5 no
C230 . C231 . H2312 . 106.5 no
C232 . C231 . H2312 . 141.9 no
H2311 . C231 . H2312 . 109.5 no
C231 . C232 . H2321 . 105.4 no
C231 . C232 . H2322 . 142.0 no
H2321 . C232 . H2322 . 109.5 no
C231 . C232 . H2323 . 71.5 no
H2321 . C232 . H2323 . 109.5 no
H2322 . C232 . H2323 . 109.5 no
C26 . O33 . C34 . 117.1(2) yes
C26 . O33 . C234 . 107.0(7) yes
O33 . C34 . C35 . 109.5(3) yes
O33 . C34 . H341 . 110.0 no
C35 . C34 . H341 . 108.6 no
O33 . C34 . H342 . 109.2 no
C35 . C34 . H342 . 110.1 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 112.1(3) yes
C34 . C35 . H351 . 109.3 no
C36 . C35 . H351 . 109.1 no
C34 . C35 . H352 . 108.0 no
C36 . C35 . H352 . 108.8 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . H361 . 110.0 no
C35 . C36 . H362 . 109.0 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.4 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
O33 . C234 . C235 . 109.8(6) yes
O33 . C234 . H2341 . 113.4 no
C235 . C234 . H2341 . 110.7 no
O33 . C234 . H2342 . 106.1 no
C235 . C234 . H2342 . 107.0 no
H2341 . C234 . H2342 . 109.5 no
C234 . C235 . C236 . 115.9(6) yes
C234 . C235 . H2351 . 109.1 no
C236 . C235 . H2351 . 107.0 no
C234 . C235 . H2352 . 106.4 no
C236 . C235 . H2352 . 108.9 no
H2351 . C235 . H2352 . 109.5 no
C235 . C236 . H2361 . 110.8 no
C235 . C236 . H2362 . 109.8 no
H2361 . C236 . H2362 . 109.5 no
C235 . C236 . H2363 . 107.9 no
H2361 . C236 . H2363 . 109.5 no
H2362 . C236 . H2363 . 109.5 no
C27 . O37 . C38 . 110.2(2) yes
C27 . O37 . C238 . 123.8(2) yes
O37 . C38 . C39 . 105.6(3) yes
O37 . C38 . H381 . 111.0 no
C39 . C38 . H381 . 110.6 no
O37 . C38 . H382 . 109.7 no
C39 . C38 . H382 . 110.5 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . C40 . 108.1(3) yes
C38 . C39 . H391 . 109.5 no
C40 . C39 . H391 . 110.4 no
C38 . C39 . H392 . 109.8 no
C40 . C39 . H392 . 109.5 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . H401 . 109.2 no
C39 . C40 . H402 . 109.1 no
H401 . C40 . H402 . 109.5 no
C39 . C40 . H403 . 110.0 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
O37 . C238 . C239 . 114.4(4) yes
O37 . C238 . H2381 . 109.6 no
C239 . C238 . H2381 . 106.5 no
O37 . C238 . H2382 . 107.8 no
C239 . C238 . H2382 . 109.1 no
H2381 . C238 . H2382 . 109.5 no
C238 . C239 . C240 . 112.0(7) yes
C238 . C239 . H2391 . 108.9 no
C240 . C239 . H2391 . 114.4 no
C238 . C239 . H2392 . 107.0 no
C240 . C239 . H2392 . 104.7 no
H2391 . C239 . H2392 . 109.5 no
C239 . C240 . H2401 . 108.5 no
C239 . C240 . H2402 . 105.0 no
H2401 . C240 . H2402 . 109.5 no
C239 . C240 . H2403 . 114.7 no
H2401 . C240 . H2403 . 109.5 no
H2402 . C240 . H2403 . 109.5 no
C28 . O41 . C42 . 110.5(2) yes
C28 . O41 . C242 . 118.8(2) yes
O41 . C42 . C43 . 104.9(3) yes
O41 . C42 . H421 . 110.3 no
C43 . C42 . H421 . 109.8 no
O41 . C42 . H422 . 110.8 no
C43 . C42 . H422 . 111.5 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 109.3(5) yes
C42 . C43 . H431 . 111.0 no
C44 . C43 . H431 . 107.3 no
C42 . C43 . H432 . 109.3 no
C44 . C43 . H432 . 110.5 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . H441 . 111.8 no
C43 . C44 . H442 . 109.8 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 106.7 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
O41 . C242 . C243 . 113.8(3) yes
O41 . C242 . H2421 . 108.2 no
C243 . C242 . H2421 . 109.9 no
O41 . C242 . H2422 . 108.3 no
C243 . C242 . H2422 . 107.1 no
H2421 . C242 . H2422 . 109.5 no
C242 . C243 . C244 . 110.3(5) yes
C242 . C243 . H2431 . 108.1 no
C244 . C243 . H2431 . 106.0 no
C242 . C243 . H2432 . 111.0 no
C244 . C243 . H2432 . 111.9 no
H2431 . C243 . H2432 . 109.5 no
C243 . C244 . H2441 . 110.6 no
C243 . C244 . H2442 . 111.8 no
H2441 . C244 . H2442 . 109.5 no
C243 . C244 . H2443 . 105.9 no
H2441 . C244 . H2443 . 109.5 no
H2442 . C244 . H2443 . 109.5 no
C102 . C101 . C124 . 119.8(3) yes
C102 . C101 . C128 . 121.7(2) yes
C124 . C101 . C128 . 117.4(3) yes
C101 . C102 . C103 . 105.9(2) yes
C101 . C102 . H1021 . 110.3 no
C103 . C102 . H1021 . 110.5 no
C101 . C102 . H1022 . 110.7 no
C103 . C102 . H1022 . 110.0 no
H1021 . C102 . H1022 . 109.5 no
C102 . C103 . C104 . 117.7(2) yes
C102 . C103 . C125 . 121.1(2) yes
C104 . C103 . C125 . 118.8(2) yes
C103 . C104 . C105 . 121.5(2) yes
C103 . C104 . H1041 . 118.9 no
C105 . C104 . H1041 . 119.6 no
C104 . C105 . C106 . 117.7(2) yes
C104 . C105 . H1051 . 121.2 no
C106 . C105 . H1051 . 121.1 no
C105 . C106 . C107 . 121.1(2) yes
C105 . C106 . C110 . 128.1(2) yes
C107 . C106 . C110 . 107.87(19) yes
C106 . C107 . C108 . 109.83(19) yes
C106 . C107 . C125 . 119.1(2) yes
C108 . C107 . C125 . 128.9(2) yes
C107 . C108 . C8 . 113.64(17) yes
C107 . C108 . C109 . 99.70(17) yes
C8 . C108 . C109 . 112.63(17) yes
C107 . C108 . H1081 . 110.0 no
C8 . C108 . H1081 . 110.4 no
C109 . C108 . H1081 . 110.0 no
C108 . C109 . C110 . 110.16(19) yes
C108 . C109 . C126 . 127.8(2) yes
C110 . C109 . C126 . 119.9(2) yes
C106 . C110 . C109 . 107.99(19) yes
C106 . C110 . C111 . 128.0(2) yes
C109 . C110 . C111 . 120.3(2) yes
C110 . C111 . C112 . 117.8(2) yes
C110 . C111 . H1111 . 120.4 no
C112 . C111 . H1111 . 121.8 no
C111 . C112 . C113 . 122.7(2) yes
C111 . C112 . H1121 . 118.8 no
C113 . C112 . H1121 . 118.6 no
C112 . C113 . C114 . 118.9(2) yes
C112 . C113 . C126 . 118.1(2) yes
C114 . C113 . C126 . 121.0(3) yes
C113 . C114 . C115 . 107.2(2) yes
C113 . C114 . H1141 . 110.3 no
C115 . C114 . H1141 . 110.0 no
C113 . C114 . H1142 . 110.0 no
C115 . C114 . H1142 . 109.8 no
H1141 . C114 . H1142 . 109.5 no
C114 . C115 . C116 . 120.6(3) yes
C114 . C115 . C127 . 120.9(2) yes
C116 . C115 . C127 . 118.3(3) yes
C115 . C116 . C117 . 120.3(3) yes
C115 . C116 . H1161 . 119.6 no
C117 . C116 . H1161 . 120.1 no
C116 . C117 . C118 . 120.7(3) yes
C116 . C117 . H1171 . 119.7 no
C118 . C117 . H1171 . 119.7 no
C117 . C118 . C119 . 121.1(3) yes
C117 . C118 . H1181 . 119.7 no
C119 . C118 . H1181 . 119.2 no
C118 . C119 . C120 . 120.9(3) yes
C118 . C119 . C127 . 116.8(3) yes
C120 . C119 . C127 . 122.3(2) yes
C119 . C120 . C121 . 115.4(2) yes
C119 . C120 . H1201 . 108.2 no
C121 . C120 . H1201 . 107.9 no
C119 . C120 . H1202 . 107.6 no
C121 . C120 . H1202 . 108.1 no
H1201 . C120 . H1202 . 109.5 no
C120 . C121 . C122 . 121.2(3) yes
C120 . C121 . C128 . 122.0(2) yes
C122 . C121 . C128 . 116.8(3) yes
C121 . C122 . C123 . 122.3(3) yes
C121 . C122 . H1221 . 118.4 no
C123 . C122 . H1221 . 119.4 no
C122 . C123 . C124 . 119.4(3) yes
C122 . C123 . H1231 . 120.3 no
C124 . C123 . H1231 . 120.3 no
C101 . C124 . C123 . 121.6(3) yes
C101 . C124 . H1241 . 118.9 no
C123 . C124 . H1241 . 119.5 no
C103 . C125 . C107 . 119.2(2) yes
C103 . C125 . O129 . 120.7(2) yes
C107 . C125 . O129 . 119.5(2) yes
C113 . C126 . C109 . 119.5(2) yes
C113 . C126 . O133 . 120.7(2) yes
C109 . C126 . O133 . 118.9(2) yes
C119 . C127 . C115 . 122.7(2) yes
C119 . C127 . O137 . 118.1(3) yes
C115 . C127 . O137 . 119.2(2) yes
C101 . C128 . C121 . 122.3(2) yes
C101 . C128 . O141 . 119.3(2) yes
C121 . C128 . O141 . 118.3(2) yes
C125 . O129 . C130 . 113.2(2) yes
O129 . C130 . C131 . 109.3(3) yes
O129 . C130 . H1301 . 109.9 no
C131 . C130 . H1301 . 109.2 no
O129 . C130 . H1302 . 109.7 no
C131 . C130 . H1302 . 109.2 no
H1301 . C130 . H1302 . 109.5 no
C130 . C131 . C132 . 111.7(3) yes
C130 . C131 . H1311 . 108.5 no
C132 . C131 . H1311 . 109.5 no
C130 . C131 . H1312 . 108.9 no
C132 . C131 . H1312 . 108.7 no
H1311 . C131 . H1312 . 109.5 no
C131 . C132 . H1321 . 109.9 no
C131 . C132 . H1322 . 108.8 no
H1321 . C132 . H1322 . 109.5 no
C131 . C132 . H1323 . 109.6 no
H1321 . C132 . H1323 . 109.5 no
H1322 . C132 . H1323 . 109.5 no
C126 . O133 . C134 . 113.4(2) yes
O133 . C134 . C135 . 108.5(3) yes
O133 . C134 . H1341 . 110.6 no
C135 . C134 . H1341 . 109.2 no
O133 . C134 . H1342 . 109.6 no
C135 . C134 . H1342 . 109.5 no
H1341 . C134 . H1342 . 109.5 no
C134 . C135 . C136 . 111.4(4) yes
C134 . C135 . H1351 . 109.0 no
C136 . C135 . H1351 . 109.1 no
C134 . C135 . H1352 . 109.2 no
C136 . C135 . H1352 . 108.7 no
H1351 . C135 . H1352 . 109.5 no
C135 . C136 . H1361 . 112.3 no
C135 . C136 . H1362 . 107.8 no
H1361 . C136 . H1362 . 109.5 no
C135 . C136 . H1363 . 108.3 no
H1361 . C136 . H1363 . 109.5 no
H1362 . C136 . H1363 . 109.5 no
C127 . O137 . C138 . 113.1(2) yes
O137 . C138 . C139 . 108.9(3) yes
O137 . C138 . H1381 . 110.4 no
C139 . C138 . H1381 . 110.3 no
O137 . C138 . H1382 . 109.3 no
C139 . C138 . H1382 . 108.4 no
H1381 . C138 . H1382 . 109.5 no
C138 . C139 . C140 . 111.2(3) yes
C138 . C139 . H1391 . 108.3 no
C140 . C139 . H1391 . 110.3 no
C138 . C139 . H1392 . 109.7 no
C140 . C139 . H1392 . 107.9 no
H1391 . C139 . H1392 . 109.5 no
C139 . C140 . H1401 . 111.4 no
C139 . C140 . H1402 . 107.3 no
H1401 . C140 . H1402 . 109.5 no
C139 . C140 . H1403 . 109.7 no
H1401 . C140 . H1403 . 109.5 no
H1402 . C140 . H1403 . 109.5 no
C128 . O141 . C142 . 107.2(3) yes
C128 . O141 . C342 . 121.3(5) yes
O141 . C142 . C143 . 107.9(4) yes
O141 . C142 . H1421 . 112.1 no
C143 . C142 . H1421 . 109.6 no
O141 . C142 . H1422 . 107.9 no
C143 . C142 . H1422 . 109.7 no
H1421 . C142 . H1422 . 109.5 no
C142 . C143 . C144 . 112.8(5) yes
C142 . C143 . H1431 . 109.5 no
C144 . C143 . H1431 . 111.0 no
C142 . C143 . H1432 . 109.5 no
C144 . C143 . H1432 . 104.5 no
H1431 . C143 . H1432 . 109.5 no
C143 . C144 . H1441 . 112.8 no
C143 . C144 . H1442 . 104.5 no
H1441 . C144 . H1442 . 109.5 no
C143 . C144 . H1443 . 111.0 no
H1441 . C144 . H1443 . 109.5 no
H1442 . C144 . H1443 . 109.5 no
O141 . C342 . C343 . 104.5(5) yes
O141 . C342 . H3421 . 109.3 no
C343 . C342 . H3421 . 111.7 no
O141 . C342 . H3422 . 112.3 no
C343 . C342 . H3422 . 109.6 no
H3421 . C342 . H3422 . 109.5 no
C342 . C343 . C344 . 107.8(5) yes
C342 . C343 . H3431 . 111.7 no
C344 . C343 . H3431 . 113.0 no
C342 . C343 . H3432 . 109.2 no
C344 . C343 . H3432 . 105.5 no
H3431 . C343 . H3432 . 109.5 no
C343 . C344 . H3441 . 111.1 no
C343 . C344 . H3442 . 104.8 no
H3441 . C344 . H3442 . 109.5 no
C343 . C344 . H3443 . 112.3 no
H3441 . C344 . H3443 . 109.5 no
H3442 . C344 . H3443 . 109.5 no
Cl901 . C902 . Cl903 . 120.5(5) yes
Cl901 . C902 . H9021 . 107.2 no
Cl903 . C902 . H9021 . 105.9 no
Cl901 . C902 . H9022 . 106.8 no
Cl903 . C902 . H9022 . 106.7 no
H9021 . C902 . H9022 . 109.5 no
Cl911 . C912 . Cl913 . 108.1(5) yes
Cl911 . C912 . H9121 . 110.0 no
Cl913 . C912 . H9121 . 108.8 no
Cl911 . C912 . H9122 . 109.6 no
Cl913 . C912 . H9122 . 110.9 no
H9121 . C912 . H9122 . 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
C43 . H431 . O29 . 145 0.950 2.405 3.227(6) yes
C139 . H1391 . O133 . 134 0.950 2.590 3.325(6) yes


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) PART(1002, OCC) 
WEIGHT -1 PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) PART(2002, OCC) 
WEIGHT -1 PART(2002, OCC) 
EQUIVALENCE PART(3001, OCC) PART(3002, OCC) 
WEIGHT -1 PART(3002, OCC) 
EQUIVALENCE PART(4001, OCC) PART(4002, OCC) 
WEIGHT -1 PART(4002, OCC) 
EQUIVALENCE PART(5001, OCC) PART(5002, OCC) 
WEIGHT -1 PART(5002, OCC) 
EQUIVALENCE PART(6001, OCC) PART(6002, OCC) 
WEIGHT -1 PART(6002, OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
CONTINUE C   ( 230,X'S) H   (2301,X'S) H   (2302,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
CONTINUE C   ( 231,X'S) H   (2311,X'S) H   (2312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   ( 232,X'S) H   (2321,X'S) H   (2322,X'S) H   (2323,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
CONTINUE C   ( 236,X'S) H   (2361,X'S) H   (2362,X'S) H   (2363,X'S) 
RIDE C   ( 234,X'S) H   (2341,X'S) H   (2342,X'S) 
RIDE C   ( 235,X'S) H   (2351,X'S) H   (2352,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
CONTINUE C   ( 238,X'S) H   (2381,X'S) H   (2382,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE C   ( 239,X'S) H   (2391,X'S) H   (2392,X'S) 
RIDE C   ( 240,X'S) H   (2401,X'S) H   (2402,X'S) H   (2403,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
CONTINUE C   ( 242,X'S) H   (2421,X'S) H   (2422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) 
RIDE C   ( 243,X'S) H   (2431,X'S) H   (2432,X'S) 
RIDE C   ( 244,X'S) H   (2441,X'S) H   (2442,X'S) H   (2443,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) H   (1022,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) H   (1142,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) H   (1202,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) H   (1302,X'S) 
RIDE C   ( 131,X'S) H   (1311,X'S) H   (1312,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) H   (1323,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) H   (1342,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1352,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1362,X'S) H   (1363,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) H   (1382,X'S) 
RIDE C   ( 139,X'S) H   (1391,X'S) H   (1392,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) H   (1402,X'S) H   (1403,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) H   (1422,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) H   (1432,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) H   (1442,X'S) H   (1443,X'S) 
RIDE C   ( 342,X'S) H   (3421,X'S) H   (3422,X'S) 
RIDE C   ( 343,X'S) H   (3431,X'S) H   (3432,X'S) 
RIDE C   ( 344,X'S) H   (3441,X'S) H   (3442,X'S) H   (3443,X'S) 
RIDE C   ( 902,X'S) H   (9021,X'S) H   (9022,X'S) 
CONTINUE C   ( 912,X'S) H   (9121,X'S) H   (9122,X'S) 
RIDE CL  ( 901,X'S,U'S) CL  ( 911,X'S,U'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 1.441000 , 0.0050000 = O(29) TO C(30) 
DISTANCE 1.525000 , 0.0050000 = C(30) TO C(31) 
DISTANCE 1.539000 , 0.0050000 = C(31) TO C(32) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(30) TO C(31) 
ANGLE 109.000000 , 1.000000 = C(30) TO C(31) TO C(32) 
DISTANCE 1.441000 , 0.0050000 = O(29) TO C(230) 
DISTANCE 1.525000 , 0.0050000 = C(230) TO C(231) 
DISTANCE 1.539000 , 0.0050000 = C(231) TO C(232) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(230) TO C(231) 
ANGLE 109.000000 , 1.000000 = C(230) TO C(231) TO C(232) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(30) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(31) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(32) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(230) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(231) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(232) 
DISTANCE 1.441000 , 0.0050000 = O(33) TO C(34) 
DISTANCE 1.525000 , 0.0050000 = C(34) TO C(35) 
DISTANCE 1.539000 , 0.0050000 = C(35) TO C(36) 
ANGLE 109.000000 , 1.000000 = O(33) TO C(34) TO C(35) 
ANGLE 109.000000 , 1.000000 = C(34) TO C(35) TO C(36) 
DISTANCE 1.441000 , 0.0050000 = O(33) TO C(234) 
DISTANCE 1.525000 , 0.0050000 = C(234) TO C(235) 
DISTANCE 1.539000 , 0.0050000 = C(235) TO C(236) 
ANGLE 109.000000 , 1.000000 = O(33) TO C(234) TO C(235) 
ANGLE 109.000000 , 1.000000 = C(234) TO C(235) TO C(236) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(34) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(35) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(36) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(234) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(235) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(236) 
U(IJ)'S  0.0, 0.001000 = C(36) TO C(236) 
U(IJ)'S  0.0, 0.001000 = C(34) TO C(234) 
DISTANCE 1.441000 , 0.0050000 = O(37) TO C(38) 
DISTANCE 1.525000 , 0.0050000 = C(38) TO C(39) 
DISTANCE 1.539000 , 0.0050000 = C(39) TO C(40) 
ANGLE 109.000000 , 1.000000 = O(37) TO C(38) TO C(39) 
ANGLE 109.000000 , 1.000000 = C(38) TO C(39) TO C(40) 
DISTANCE 1.441000 , 0.0050000 = O(37) TO C(238) 
DISTANCE 1.525000 , 0.0050000 = C(238) TO C(239) 
DISTANCE 1.539000 , 0.0050000 = C(239) TO C(240) 
ANGLE 109.000000 , 1.000000 = O(37) TO C(238) TO C(239) 
ANGLE 109.000000 , 1.000000 = C(238) TO C(239) TO C(240) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(38) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(39) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(40) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(238) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(239) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(240) 
U(IJ)'S  0.0, 0.001000 = C(38) TO C(238) 
DISTANCE 1.441000 , 0.0050000 = O(41) TO C(42) 
DISTANCE 1.525000 , 0.0050000 = C(42) TO C(43) 
DISTANCE 1.539000 , 0.0050000 = C(43) TO C(44) 
ANGLE 109.000000 , 1.000000 = O(41) TO C(42) TO C(43) 
ANGLE 109.000000 , 1.000000 = C(42) TO C(43) TO C(44) 
DISTANCE 1.441000 , 0.0050000 = O(41) TO C(242) 
DISTANCE 1.525000 , 0.0050000 = C(242) TO C(243) 
DISTANCE 1.539000 , 0.0050000 = C(243) TO C(244) 
ANGLE 109.000000 , 1.000000 = O(41) TO C(242) TO C(243) 
ANGLE 109.000000 , 1.000000 = C(242) TO C(243) TO C(244) 
U(IJ)'S  0.0, 0.0100000 = O(41) TO C(42) 
U(IJ)'S  0.0, 0.0100000 = O(41) TO C(43) 
U(IJ)'S  0.0, 0.0100000 = O(41) TO C(44) 
U(IJ)'S  0.0, 0.0100000 = O(41) TO C(242) 
U(IJ)'S  0.0, 0.0100000 = O(41) TO C(243) 
U(IJ)'S  0.0, 0.0100000 = O(41) TO C(244) 
U(IJ)'S  0.0, 0.0010000 = C(42) TO C(242) 
DISTANCE 1.441000 , 0.0050000 = O(141) TO C(142) 
DISTANCE 1.525000 , 0.0050000 = C(142) TO C(143) 
DISTANCE 1.539000 , 0.0050000 = C(143) TO C(144) 
ANGLE 109.000000 , 1.000000 = O(141) TO C(142) TO C(143) 
ANGLE 109.000000 , 1.000000 = C(142) TO C(143) TO C(144) 
DISTANCE 1.441000 , 0.0050000 = O(141) TO C(342) 
DISTANCE 1.525000 , 0.0050000 = C(342) TO C(343) 
DISTANCE 1.539000 , 0.0050000 = C(343) TO C(344) 
ANGLE 109.000000 , 1.000000 = O(141) TO C(342) TO C(343) 
ANGLE 109.000000 , 1.000000 = C(342) TO C(343) TO C(344) 
U(IJ)'S  0.0, 0.0100000 = O(141) TO C(142) 
U(IJ)'S  0.0, 0.0100000 = O(141) TO C(143) 
U(IJ)'S  0.0, 0.0100000 = O(141) TO C(144) 
U(IJ)'S  0.0, 0.0100000 = O(141) TO C(342) 
U(IJ)'S  0.0, 0.0100000 = O(141) TO C(343) 
U(IJ)'S  0.0, 0.0100000 = O(141) TO C(344) 
DISTANCE 1.720000 , 0.0050000 = CL(901) TO C(902) 
DISTANCE 1.720000 , 0.0050000 = C(902) TO CL(903) 
ANGLE 111.000000 , 1.000000 = CL(901) TO C(902) TO CL(903) 
DISTANCE 1.720000 , 0.0050000 = CL(911) TO C(912) 
DISTANCE 1.720000 , 0.0050000 = C(912) TO CL(913) 
ANGLE 111.000000 , 1.000000 = CL(911) TO C(912) TO CL(913) 
U(IJ)'S  0.0, 0.001000 = C(902) TO C(912) 
U(IJ)'S  0.0, 0.001000 = CL(903) TO CL(913) 
U(IJ)'S  0.0, 0.020000 = O(133) TO C(136) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 1006511'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C47 H52 N0 O4'
_chemical_formula_weight         680.9
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   12.3671(7)
_cell_length_b                   12.6350(8)
_cell_length_c                   13.8467(9)
_cell_angle_alpha                77.854(5)
_cell_angle_beta                 63.909(6)
_cell_angle_gamma                80.759(5)
_cell_volume                     1894.0(2)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z            2

_cell_measurement_reflns_used    3977
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      28.98
_cell_measurement_temperature    120
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.1936
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             732

_exptl_absorpt_coefficient_mu    0.074
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_T_max  1

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      120
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            12936
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_full        25.89
_diffrn_measured_fraction_theta_max 0.82
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             8450
_reflns_number_gt                6049
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_gt          0.1201
_refine_ls_R_factor_all          0.0714
_refine_ls_wR_factor_ref         0.1329
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_goodness_of_fit_gt    1.77
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         8450
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_number_constraints    208
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0476
_refine_ls_shift/su_mean         0.0026
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.35885(13) 0.28574(12) 0.29567(13) Uani 0.0218(6) 2 1 d . . .
C2 C 0.39377(13) 0.30422(13) 0.17365(13) Uani 0.0247(7) 2 1 d . . .
C3 C 0.49495(13) 0.38017(13) 0.11800(12) Uani 0.0210(6) 2 1 d . . .
C4 C 0.47347(13) 0.48447(13) 0.14314(12) Uani 0.0226(6) 2 1 d . . .
C5 C 0.56561(13) 0.54146(13) 0.13306(12) Uani 0.0211(6) 2 1 d . . .
C6 C 0.68076(13) 0.48865(12) 0.10131(12) Uani 0.0187(6) 2 1 d . . .
C7 C 0.70706(12) 0.39023(12) 0.06138(12) Uani 0.0173(6) 2 1 d . . .
C8 C 0.83027(12) 0.33924(12) 0.05288(12) Uani 0.0178(6) 2 1 d . . .
C9 C 0.84685(12) 0.40016(12) 0.12817(12) Uani 0.0170(6) 2 1 d . . .
C10 C 0.77184(12) 0.49690(12) 0.14039(12) Uani 0.0184(6) 2 1 d . . .
C11 C 0.76947(13) 0.56513(12) 0.20786(12) Uani 0.0198(6) 2 1 d . . .
C12 C 0.82511(13) 0.52589(12) 0.27714(12) Uani 0.0201(6) 2 1 d . . .
C13 C 0.88461(12) 0.42211(12) 0.27888(12) Uani 0.0197(6) 2 1 d . . .
C14 C 0.89170(13) 0.36540(13) 0.38420(12) Uani 0.0225(6) 2 1 d . . .
C15 C 0.76045(13) 0.34587(13) 0.46415(12) Uani 0.0211(6) 2 1 d . . .
C16 C 0.69225(14) 0.42201(13) 0.53147(12) Uani 0.0242(7) 2 1 d . . .
C17 C 0.56798(15) 0.42189(13) 0.58536(13) Uani 0.0273(7) 2 1 d . . .
C18 C 0.50981(14) 0.34600(13) 0.57099(13) Uani 0.0250(6) 2 1 d . . .
C19 C 0.57388(13) 0.26561(12) 0.50662(12) Uani 0.0212(6) 2 1 d . . .
C20 C 0.50782(13) 0.18154(13) 0.49386(13) Uani 0.0234(6) 2 1 d . . .
C21 C 0.41464(13) 0.22805(12) 0.44933(13) Uani 0.0211(6) 2 1 d . . .
C22 C 0.29754(13) 0.26341(13) 0.51839(14) Uani 0.0255(7) 2 1 d . . .
C23 C 0.21351(14) 0.30927(13) 0.47809(14) Uani 0.0275(7) 2 1 d . . .
C24 C 0.24475(13) 0.32298(13) 0.36744(14) Uani 0.0259(7) 2 1 d . . .
C25 C 0.61463(13) 0.33808(12) 0.06492(12) Uani 0.0187(6) 2 1 d . . .
C26 C 0.90552(12) 0.36383(12) 0.19548(12) Uani 0.0183(6) 2 1 d . . .
C27 C 0.69990(13) 0.26532(12) 0.45678(12) Uani 0.0199(6) 2 1 d . . .
C28 C 0.44116(12) 0.23630(12) 0.33925(13) Uani 0.0202(6) 2 1 d . . .
O29 O 0.64001(9) 0.23747(8) 0.03258(9) Uani 0.0216(4) 2 1 d . . .
C30 C 0.61030(14) 0.23406(13) -0.05587(13) Uani 0.0239(7) 2 1 d . . .
C31 C 0.62403(16) 0.11812(15) -0.07331(15) Uani 0.0348(8) 2 1 d . . .
C32 C 0.5948(2) 0.11100(18) -0.16730(17) Uani 0.0530(11) 2 1 d . . .
O33 O 0.97094(8) 0.26363(8) 0.18836(9) Uani 0.0217(4) 2 1 d . . .
C34 C 1.09849(13) 0.27058(15) 0.13715(15) Uani 0.0338(8) 2 1 d . . .
C35 C 1.15786(15) 0.15840(16) 0.11606(16) Uani 0.0397(8) 2 1 d . . .
C36 C 1.1256(2) 0.11535(17) 0.03901(18) Uani 0.0552(11) 2 1 d . . .
O37 O 0.76537(9) 0.18667(8) 0.39213(8) Uani 0.0225(4) 2 1 d . . .
C38 C 0.83454(14) 0.10682(12) 0.43713(13) Uani 0.0261(7) 2 1 d . . .
C39 C 0.75831(14) 0.02774(13) 0.53233(14) Uani 0.0298(7) 2 1 d . . .
C40 C 0.83415(17) -0.04654(15) 0.58451(18) Uani 0.0420(9) 2 1 d . . .
O41 O 0.55284(8) 0.19243(9) 0.27115(9) Uani 0.0228(4) 2 1 d . . .
C42 C 0.54761(15) 0.08064(13) 0.26728(14) Uani 0.0326(8) 2 1 d . . .
C43 C 0.66871(16) 0.02934(15) 0.19961(16) Uani 0.0409(8) 2 1 d . . .
C44 C 0.75986(17) 0.01975(19) 0.24252(17) Uani 0.0483(10) 2 1 d . . .
C45 C 0.93386(13) 0.36112(13) -0.06239(12) Uani 0.0213(6) 2 1 d . . .
C46 C 0.92049(12) 0.32095(13) -0.15100(12) Uani 0.0214(6) 2 1 d . . .
C47 C 0.88192(14) 0.39270(15) -0.22283(13) Uani 0.0287(7) 2 1 d . . .
C48 C 0.87112(15) 0.35802(17) -0.30610(14) Uani 0.0368(8) 2 1 d . . .
C49 C 0.89914(16) 0.25085(18) -0.32002(15) Uani 0.0403(9) 2 1 d . . .
C50 C 0.93838(17) 0.17837(17) -0.25025(16) Uani 0.0423(9) 2 1 d . . .
C51 C 0.94855(15) 0.21349(15) -0.16629(15) Uani 0.0335(8) 2 1 d . . .
H1c2 H 0.421515 0.236148 0.146958 Uiso 0.0297 2 1 d . . .
H2c2 H 0.325302 0.337006 0.159837 Uiso 0.0297 2 1 d . . .
H1c4 H 0.392546 0.517992 0.168184 Uiso 0.0271 2 1 d . . .
H1c5 H 0.550552 0.614751 0.147469 Uiso 0.0254 2 1 d . . .
H1c8 H 0.833103 0.261449 0.069901 Uiso 0.0214 2 1 d . . .
H1c11 H 0.730494 0.637199 0.206488 Uiso 0.0238 2 1 d . . .
H1c12 H 0.822822 0.571367 0.325603 Uiso 0.0241 2 1 d . . .
H1c14 H 0.922652 0.412752 0.410324 Uiso 0.0269 2 1 d . . .
H2c14 H 0.93815 0.296908 0.372955 Uiso 0.0269 2 1 d . . .
H1c16 H 0.732222 0.475723 0.540735 Uiso 0.029 2 1 d . . .
H1c17 H 0.522375 0.474319 0.63253 Uiso 0.0327 2 1 d . . .
H1c18 H 0.423232 0.348454 0.606048 Uiso 0.03 2 1 d . . .
H1c20 H 0.469949 0.135861 0.562582 Uiso 0.0281 2 1 d . . .
H2c20 H 0.565466 0.132257 0.44826 Uiso 0.0281 2 1 d . . .
H1c22 H 0.275334 0.255599 0.595104 Uiso 0.0305 2 1 d . . .
H1c23 H 0.133296 0.331669 0.526901 Uiso 0.033 2 1 d . . .
H1c24 H 0.187214 0.35857 0.339658 Uiso 0.0311 2 1 d . . .
H1c30 H 0.663854 0.276369 -0.120884 Uiso 0.0287 2 1 d . . .
H2c30 H 0.528348 0.262861 -0.038525 Uiso 0.0287 2 1 d . . .
H1c31 H 0.570872 0.075712 -0.008134 Uiso 0.0418 2 1 d . . .
H2c31 H 0.705365 0.088625 -0.088465 Uiso 0.0418 2 1 d . . .
H1c32 H 0.608481 0.037045 -0.179581 Uiso 0.0636 2 1 d . . .
H2c32 H 0.51179 0.135718 -0.149918 Uiso 0.0636 2 1 d . . .
H3c32 H 0.645801 0.155741 -0.231823 Uiso 0.0636 2 1 d . . .
H1c34 H 1.12341 0.295255 0.184703 Uiso 0.0405 2 1 d . . .
H2c34 H 1.120052 0.319192 0.069241 Uiso 0.0405 2 1 d . . .
H1c35 H 1.243934 0.160001 0.086751 Uiso 0.0477 2 1 d . . .
H2c35 H 1.134703 0.109391 0.183802 Uiso 0.0477 2 1 d . . .
H1c36 H 1.162137 0.042854 0.030888 Uiso 0.0663 2 1 d . . .
H2c36 H 1.039458 0.114679 0.067846 Uiso 0.0663 2 1 d . . .
H3c36 H 1.154675 0.161149 -0.030654 Uiso 0.0663 2 1 d . . .
H1c38 H 0.880882 0.14261 0.459182 Uiso 0.0313 2 1 d . . .
H2c38 H 0.893175 0.067614 0.381289 Uiso 0.0313 2 1 d . . .
H1c39 H 0.720652 -0.01519 0.50794 Uiso 0.0357 2 1 d . . .
H2c39 H 0.695364 0.067144 0.585501 Uiso 0.0357 2 1 d . . .
H1c40 H 0.78365 -0.096014 0.644521 Uiso 0.0503 2 1 d . . .
H2c40 H 0.896305 -0.086791 0.531647 Uiso 0.0503 2 1 d . . .
H3c40 H 0.870388 -0.003715 0.610331 Uiso 0.0503 2 1 d . . .
H1c42 H 0.491265 0.075782 0.238242 Uiso 0.0391 2 1 d . . .
H2c42 H 0.517293 0.04073 0.339892 Uiso 0.0391 2 1 d . . .
H1c43 H 0.659274 -0.041044 0.189739 Uiso 0.0491 2 1 d . . .
H2c43 H 0.698816 0.068994 0.126878 Uiso 0.0491 2 1 d . . .
H1c44 H 0.833192 -0.016138 0.195832 Uiso 0.058 2 1 d . . .
H2c44 H 0.775307 0.090843 0.245373 Uiso 0.058 2 1 d . . .
H3c44 H 0.730712 -0.021734 0.314441 Uiso 0.058 2 1 d . . .
H1c45 H 0.944769 0.437456 -0.08239 Uiso 0.0255 2 1 d . . .
H2c45 H 1.009294 0.331339 -0.060064 Uiso 0.0255 2 1 d . . .
H1c47 H 0.862436 0.467816 -0.214289 Uiso 0.0345 2 1 d . . .
H1c48 H 0.843965 0.408903 -0.354444 Uiso 0.0441 2 1 d . . .
H1c49 H 0.891456 0.226648 -0.377798 Uiso 0.0484 2 1 d . . .
H1c50 H 0.958688 0.103536 -0.259797 Uiso 0.0508 2 1 d . . .
H1c51 H 0.975522 0.162295 -0.118 Uiso 0.0402 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . . 1.523(2) ?
C1 C24 . . 1.3965(19) ?
C1 C28 . . 1.403(3) ?
C2 C3 . . 1.519(2) ?
C2 H1c2 . . 0.96 ?
C2 H2c2 . . 0.96 ?
C3 C4 . . 1.388(2) ?
C3 C25 . . 1.4030(19) ?
C4 C5 . . 1.385(3) ?
C4 H1c4 . . 0.96 ?
C5 C6 . . 1.391(2) ?
C5 H1c5 . . 0.96 ?
C6 C7 . . 1.400(2) ?
C6 C10 . . 1.473(3) ?
C7 C8 . . 1.520(2) ?
C7 C25 . . 1.386(3) ?
C8 C9 . . 1.516(3) ?
C8 C45 . . 1.5475(17) ?
C8 H1c8 . . 0.96 ?
C9 C10 . . 1.403(2) ?
C9 C26 . . 1.383(3) ?
C10 C11 . . 1.387(3) ?
C11 C12 . . 1.382(3) ?
C11 H1c11 . . 0.96 ?
C12 C13 . . 1.398(2) ?
C12 H1c12 . . 0.96 ?
C13 C14 . . 1.517(2) ?
C13 C26 . . 1.406(3) ?
C14 C15 . . 1.5344(19) ?
C14 H1c14 . . 0.96 ?
C14 H2c14 . . 0.96 ?
C15 C16 . . 1.390(2) ?
C15 C27 . . 1.401(3) ?
C16 C17 . . 1.382(2) ?
C16 H1c16 . . 0.96 ?
C17 C18 . . 1.380(3) ?
C17 H1c17 . . 0.96 ?
C18 C19 . . 1.398(2) ?
C18 H1c18 . . 0.96 ?
C19 C20 . . 1.520(3) ?
C19 C27 . . 1.399(2) ?
C20 C21 . . 1.519(3) ?
C20 H1c20 . . 0.96 ?
C20 H2c20 . . 0.96 ?
C21 C22 . . 1.4018(18) ?
C21 C28 . . 1.395(2) ?
C22 C23 . . 1.381(3) ?
C22 H1c22 . . 0.96 ?
C23 C24 . . 1.384(3) ?
C23 H1c23 . . 0.96 ?
C24 H1c24 . . 0.96 ?
C25 O29 . . 1.379(2) ?
C26 O33 . . 1.3858(17) ?
C27 O37 . . 1.3867(18) ?
C28 O41 . . 1.3901(15) ?
O29 C30 . . 1.435(2) ?
C30 C31 . . 1.505(3) ?
C30 H1c30 . . 0.96 ?
C30 H2c30 . . 0.96 ?
C31 C32 . . 1.518(4) ?
C31 H1c31 . . 0.96 ?
C31 H2c31 . . 0.96 ?
C32 H1c32 . . 0.96 ?
C32 H2c32 . . 0.96 ?
C32 H3c32 . . 0.96 ?
O33 C34 . . 1.4258(18) ?
C34 C35 . . 1.511(3) ?
C34 H1c34 . . 0.96 ?
C34 H2c34 . . 0.96 ?
C35 C36 . . 1.511(4) ?
C35 H1c35 . . 0.96 ?
C35 H2c35 . . 0.96 ?
C36 H1c36 . . 0.96 ?
C36 H2c36 . . 0.96 ?
C36 H3c36 . . 0.96 ?
O37 C38 . . 1.437(2) ?
C38 C39 . . 1.510(2) ?
C38 H1c38 . . 0.96 ?
C38 H2c38 . . 0.96 ?
C39 C40 . . 1.520(3) ?
C39 H1c39 . . 0.96 ?
C39 H2c39 . . 0.96 ?
C40 H1c40 . . 0.96 ?
C40 H2c40 . . 0.96 ?
C40 H3c40 . . 0.96 ?
O41 C42 . . 1.437(2) ?
C42 C43 . . 1.500(2) ?
C42 H1c42 . . 0.96 ?
C42 H2c42 . . 0.96 ?
C43 C44 . . 1.468(4) ?
C43 H1c43 . . 0.96 ?
C43 H2c43 . . 0.96 ?
C44 H1c44 . . 0.96 ?
C44 H2c44 . . 0.96 ?
C44 H3c44 . . 0.96 ?
C45 C46 . . 1.503(3) ?
C45 H1c45 . . 0.96 ?
C45 H2c45 . . 0.96 ?
C46 C47 . . 1.392(2) ?
C46 C51 . . 1.383(3) ?
C47 C48 . . 1.381(3) ?
C47 H1c47 . . 0.96 ?
C48 C49 . . 1.375(3) ?
C48 H1c48 . . 0.96 ?
C49 C50 . . 1.380(3) ?
C49 H1c49 . . 0.96 ?
C50 C51 . . 1.389(4) ?
C50 H1c50 . . 0.96 ?
C51 H1c51 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C24 . . . 120.51(16) ?
C2 C1 C28 . . . 121.64(12) ?
C24 C1 C28 . . . 117.76(16) ?
C1 C2 C3 . . . 108.26(16) ?
C1 C2 H1c2 . . . 109.47 ?
C1 C2 H2c2 . . . 109.47 ?
C3 C2 H1c2 . . . 109.47 ?
C3 C2 H2c2 . . . 109.47 ?
H1c2 C2 H2c2 . . . 110.66 ?
C2 C3 C4 . . . 119.11(12) ?
C2 C3 C25 . . . 119.86(14) ?
C4 C3 C25 . . . 119.00(15) ?
C3 C4 C5 . . . 121.79(14) ?
C3 C4 H1c4 . . . 119.11 ?
C5 C4 H1c4 . . . 119.11 ?
C4 C5 C6 . . . 117.57(15) ?
C4 C5 H1c5 . . . 121.22 ?
C6 C5 H1c5 . . . 121.21 ?
C5 C6 C7 . . . 120.92(17) ?
C5 C6 C10 . . . 127.08(16) ?
C7 C6 C10 . . . 107.85(13) ?
C6 C7 C8 . . . 110.42(16) ?
C6 C7 C25 . . . 119.76(13) ?
C8 C7 C25 . . . 126.87(14) ?
C7 C8 C9 . . . 99.71(12) ?
C7 C8 C45 . . . 114.37(13) ?
C7 C8 H1c8 . . . 112.71 ?
C9 C8 C45 . . . 109.30(13) ?
C9 C8 H1c8 . . . 117.5 ?
C45 C8 H1c8 . . . 103.7 ?
C8 C9 C10 . . . 110.31(15) ?
C8 C9 C26 . . . 128.61(13) ?
C10 C9 C26 . . . 119.95(16) ?
C6 C10 C9 . . . 107.30(15) ?
C6 C10 C11 . . . 129.23(13) ?
C9 C10 C11 . . . 120.67(17) ?
C10 C11 C12 . . . 117.77(14) ?
C10 C11 H1c11 . . . 121.12 ?
C12 C11 H1c11 . . . 121.12 ?
C11 C12 C13 . . . 122.10(17) ?
C11 C12 H1c12 . . . 118.95 ?
C13 C12 H1c12 . . . 118.95 ?
C12 C13 C14 . . . 118.23(14) ?
C12 C13 C26 . . . 118.26(16) ?
C14 C13 C26 . . . 121.20(13) ?
C13 C14 C15 . . . 104.72(14) ?
C13 C14 H1c14 . . . 109.47 ?
C13 C14 H2c14 . . . 109.47 ?
C15 C14 H1c14 . . . 109.47 ?
C15 C14 H2c14 . . . 109.47 ?
H1c14 C14 H2c14 . . . 113.84 ?
C14 C15 C16 . . . 119.37(15) ?
C14 C15 C27 . . . 121.57(14) ?
C16 C15 C27 . . . 117.86(14) ?
C15 C16 C17 . . . 121.27(18) ?
C15 C16 H1c16 . . . 119.36 ?
C17 C16 H1c16 . . . 119.36 ?
C16 C17 C18 . . . 119.64(15) ?
C16 C17 H1c17 . . . 120.18 ?
C18 C17 H1c17 . . . 120.18 ?
C17 C18 C19 . . . 121.62(15) ?
C17 C18 H1c18 . . . 119.19 ?
C19 C18 H1c18 . . . 119.19 ?
C18 C19 C20 . . . 120.62(13) ?
C18 C19 C27 . . . 117.25(17) ?
C20 C19 C27 . . . 122.12(14) ?
C19 C20 C21 . . . 114.90(13) ?
C19 C20 H1c20 . . . 109.47 ?
C19 C20 H2c20 . . . 109.47 ?
C21 C20 H1c20 . . . 109.47 ?
C21 C20 H2c20 . . . 109.47 ?
H1c20 C20 H2c20 . . . 103.44 ?
C20 C21 C22 . . . 120.81(16) ?
C20 C21 C28 . . . 121.78(12) ?
C22 C21 C28 . . . 117.41(16) ?
C21 C22 C23 . . . 121.22(17) ?
C21 C22 H1c22 . . . 119.39 ?
C23 C22 H1c22 . . . 119.39 ?
C22 C23 C24 . . . 120.12(13) ?
C22 C23 H1c23 . . . 119.94 ?
C24 C23 H1c23 . . . 119.94 ?
C1 C24 C23 . . . 120.88(17) ?
C1 C24 H1c24 . . . 119.56 ?
C23 C24 H1c24 . . . 119.56 ?
C3 C25 C7 . . . 118.85(15) ?
C3 C25 O29 . . . 120.92(15) ?
C7 C25 O29 . . . 119.37(12) ?
C9 C26 C13 . . . 119.26(13) ?
C9 C26 O33 . . . 119.04(16) ?
C13 C26 O33 . . . 121.15(15) ?
C15 C27 C19 . . . 122.10(14) ?
C15 C27 O37 . . . 119.45(12) ?
C19 C27 O37 . . . 118.30(16) ?
C1 C28 C21 . . . 122.40(12) ?
C1 C28 O41 . . . 119.22(15) ?
C21 C28 O41 . . . 118.38(15) ?
C25 O29 C30 . . . 113.70(12) ?
O29 C30 C31 . . . 109.16(14) ?
O29 C30 H1c30 . . . 109.47 ?
O29 C30 H2c30 . . . 109.47 ?
C31 C30 H1c30 . . . 109.47 ?
C31 C30 H2c30 . . . 109.47 ?
H1c30 C30 H2c30 . . . 109.78 ?
C30 C31 C32 . . . 110.87(16) ?
C30 C31 H1c31 . . . 109.47 ?
C30 C31 H2c31 . . . 109.47 ?
C32 C31 H1c31 . . . 109.47 ?
C32 C31 H2c31 . . . 109.47 ?
H1c31 C31 H2c31 . . . 108.03 ?
C31 C32 H1c32 . . . 109.47 ?
C31 C32 H2c32 . . . 109.47 ?
C31 C32 H3c32 . . . 109.47 ?
H1c32 C32 H2c32 . . . 109.47 ?
H1c32 C32 H3c32 . . . 109.47 ?
H2c32 C32 H3c32 . . . 109.47 ?
C26 O33 C34 . . . 113.63(12) ?
O33 C34 C35 . . . 108.02(15) ?
O33 C34 H1c34 . . . 109.47 ?
O33 C34 H2c34 . . . 109.47 ?
C35 C34 H1c34 . . . 109.47 ?
C35 C34 H2c34 . . . 109.47 ?
H1c34 C34 H2c34 . . . 110.88 ?
C34 C35 C36 . . . 112.52(18) ?
C34 C35 H1c35 . . . 109.47 ?
C34 C35 H2c35 . . . 109.47 ?
C36 C35 H1c35 . . . 109.47 ?
C36 C35 H2c35 . . . 109.47 ?
H1c35 C35 H2c35 . . . 106.24 ?
C35 C36 H1c36 . . . 109.47 ?
C35 C36 H2c36 . . . 109.47 ?
C35 C36 H3c36 . . . 109.47 ?
H1c36 C36 H2c36 . . . 109.47 ?
H1c36 C36 H3c36 . . . 109.47 ?
H2c36 C36 H3c36 . . . 109.47 ?
C27 O37 C38 . . . 114.14(13) ?
O37 C38 C39 . . . 113.50(13) ?
O37 C38 H1c38 . . . 109.47 ?
O37 C38 H2c38 . . . 109.47 ?
C39 C38 H1c38 . . . 109.47 ?
C39 C38 H2c38 . . . 109.47 ?
H1c38 C38 H2c38 . . . 105.12 ?
C38 C39 C40 . . . 111.19(14) ?
C38 C39 H1c39 . . . 109.47 ?
C38 C39 H2c39 . . . 109.47 ?
C40 C39 H1c39 . . . 109.47 ?
C40 C39 H2c39 . . . 109.47 ?
H1c39 C39 H2c39 . . . 107.7 ?
C39 C40 H1c40 . . . 109.47 ?
C39 C40 H2c40 . . . 109.47 ?
C39 C40 H3c40 . . . 109.47 ?
H1c40 C40 H2c40 . . . 109.47 ?
H1c40 C40 H3c40 . . . 109.47 ?
H2c40 C40 H3c40 . . . 109.47 ?
C28 O41 C42 . . . 111.04(11) ?
O41 C42 C43 . . . 112.15(14) ?
O41 C42 H1c42 . . . 109.47 ?
O41 C42 H2c42 . . . 109.47 ?
C43 C42 H1c42 . . . 109.47 ?
C43 C42 H2c42 . . . 109.47 ?
H1c42 C42 H2c42 . . . 106.65 ?
C42 C43 C44 . . . 115.08(19) ?
C42 C43 H1c43 . . . 109.47 ?
C42 C43 H2c43 . . . 109.47 ?
C44 C43 H1c43 . . . 109.47 ?
C44 C43 H2c43 . . . 109.47 ?
H1c43 C43 H2c43 . . . 103.21 ?
C43 C44 H1c44 . . . 109.47 ?
C43 C44 H2c44 . . . 109.47 ?
C43 C44 H3c44 . . . 109.47 ?
H1c44 C44 H2c44 . . . 109.47 ?
H1c44 C44 H3c44 . . . 109.47 ?
H2c44 C44 H3c44 . . . 109.47 ?
C8 C45 C46 . . . 115.97(14) ?
C8 C45 H1c45 . . . 109.47 ?
C8 C45 H2c45 . . . 109.47 ?
C46 C45 H1c45 . . . 109.47 ?
C46 C45 H2c45 . . . 109.47 ?
H1c45 C45 H2c45 . . . 102.08 ?
C45 C46 C47 . . . 120.31(15) ?
C45 C46 C51 . . . 121.97(16) ?
C47 C46 C51 . . . 117.70(19) ?
C46 C47 C48 . . . 121.34(18) ?
C46 C47 H1c47 . . . 119.33 ?
C48 C47 H1c47 . . . 119.33 ?
C47 C48 C49 . . . 120.23(19) ?
C47 C48 H1c48 . . . 119.88 ?
C49 C48 H1c48 . . . 119.89 ?
C48 C49 C50 . . . 119.5(2) ?
C48 C49 H1c49 . . . 120.27 ?
C50 C49 H1c49 . . . 120.27 ?
C49 C50 C51 . . . 120.1(2) ?
C49 C50 H1c50 . . . 119.94 ?
C51 C50 H1c50 . . . 119.94 ?
C46 C51 C50 . . . 121.16(18) ?
C46 C51 H1c51 . . . 119.42 ?
C50 C51 H1c51 . . . 119.42 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H1c2 O29 . . . 0.96 2.46 2.9046(16) 108.09 ?
C20 H2c20 O37 . . . 0.96 2.41 2.8662(18) 108.55 ?
C20 H2c20 O41 . . . 0.96 2.48 2.859(2) 103.66 ?
C43 H2c43 O29 . . . 0.96 2.44 3.202(2) 136.60 ?
_database_code_depnum_ccdc_archive 'CCDC 1006512'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_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                   9.8496(3)
_cell_length_b                   12.9700(5)
_cell_length_c                   14.9932(5)
_cell_angle_alpha                89.965(3)
_cell_angle_beta                 77.360(3)
_cell_angle_gamma                74.040(3)
_cell_volume                     1793.30(12)

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

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'
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'


_cell_formula_units_Z            2


_chemical_formula_sum            'C43 H50 O4'
_chemical_formula_moiety         'C43 H50 O4'
_chemical_compound_source        ?
_chemical_formula_weight         630.87


_cell_measurement_reflns_used    8212
_cell_measurement_theta_min      4
_cell_measurement_theta_max      67
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.210
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_max          0.370

_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.570

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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      120
_diffrn_ambient_pressure         101
_diffrn_reflns_number            11534
_reflns_number_total             6228
_diffrn_reflns_av_R_equivalents  0.051

_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         67.033
_diffrn_measured_fraction_theta_max 0.973

_diffrn_reflns_theta_full        67.03
_diffrn_measured_fraction_theta_full 0.973


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -15
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   2.32
_oxford_diffrn_Wilson_scale      0.02

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.37
_refine_diff_density_max         0.61

_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         6201
_refine_ls_number_restraints     18
_refine_ls_number_parameters     443
_oxford_refine_ls_R_factor_ref   0.0695
_refine_ls_wR_factor_ref         0.2058
_refine_ls_goodness_of_fit_ref   1.0857
_refine_ls_shift/su_max          0.0004701
_refine_ls_shift/su_mean         0.0000906

_oxford_reflns_number_all        6201
_refine_ls_R_factor_all          0.0695
_refine_ls_wR_factor_all         0.2058

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5425
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_gt          0.1938

_chemical_absolute_configuration .

_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: 
 0.486E+04 0.831E+04 0.523E+04 0.226E+04 525. 
;


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 0.50829(17) 0.45606(14) 0.66077(12) 0.0289 1.0000 Uani . . . . . .
C2 C 0.61932(17) 0.47462(13) 0.57942(12) 0.0285 1.0000 Uani . . . . . .
C3 C 0.74801(17) 0.48714(12) 0.61467(11) 0.0250 1.0000 Uani . . . . . .
C4 C 0.72282(17) 0.56838(13) 0.68284(11) 0.0273 1.0000 Uani . . . . . .
C5 C 0.80962(17) 0.55873(12) 0.74553(11) 0.0254 1.0000 Uani . . . . . .
C6 C 0.92021(16) 0.46408(12) 0.74057(11) 0.0231 1.0000 Uani . . . . . .
C7 C 0.96003(16) 0.38925(12) 0.66479(11) 0.0229 1.0000 Uani . . . . . .
C8 C 1.06574(16) 0.28593(12) 0.68303(10) 0.0229 1.0000 Uani . . . . . .
C9 C 1.03802(15) 0.29962(13) 0.78662(10) 0.0235 1.0000 Uani . . . . . .
C10 C 0.97383(16) 0.40809(12) 0.81652(11) 0.0231 1.0000 Uani . . . . . .
C11 C 0.93801(16) 0.43955(13) 0.90926(11) 0.0265 1.0000 Uani . . . . . .
C12 C 0.94198(17) 0.36016(14) 0.97096(11) 0.0278 1.0000 Uani . . . . . .
C13 C 0.98016(18) 0.25137(14) 0.94263(11) 0.0281 1.0000 Uani . . . . . .
C14 C 0.9123(2) 0.17705(14) 1.00400(12) 0.0326 1.0000 Uani . . . . . .
C15 C 0.74988(19) 0.22121(13) 1.00977(11) 0.0299 1.0000 Uani . . . . . .
C16 C 0.6657(2) 0.29535(15) 1.08175(12) 0.0330 1.0000 Uani . . . . . .
C17 C 0.5299(2) 0.35941(15) 1.07786(12) 0.0365 1.0000 Uani . . . . . .
C18 C 0.47390(19) 0.35017(15) 1.00189(13) 0.0350 1.0000 Uani . . . . . .
C19 C 0.55045(19) 0.27261(14) 0.93048(12) 0.0305 1.0000 Uani . . . . . .
C20 C 0.48249(19) 0.25851(15) 0.85048(13) 0.0334 1.0000 Uani . . . . . .
C21 C 0.44517(17) 0.35483(13) 0.79424(12) 0.0285 1.0000 Uani . . . . . .
C22 C 0.31102(18) 0.43299(15) 0.81939(13) 0.0338 1.0000 Uani . . . . . .
C23 C 0.27545(18) 0.51950(15) 0.76716(13) 0.0352 1.0000 Uani . . . . . .
C24 C 0.37331(19) 0.53219(15) 0.68928(13) 0.0330 1.0000 Uani . . . . . .
C25 C 0.87693(16) 0.40373(12) 0.59964(10) 0.0226 1.0000 Uani . . . . . .
C26 C 1.04326(16) 0.22121(13) 0.84935(11) 0.0254 1.0000 Uani . . . . . .
C27 C 0.68765(19) 0.20861(13) 0.93596(11) 0.0290 1.0000 Uani . . . . . .
C28 C 0.54044(16) 0.36731(13) 0.71331(12) 0.0262 1.0000 Uani . . . . . .
O29 O 0.91132(11) 0.32489(8) 0.52962(7) 0.0242 1.0000 Uani . . . . . .
C30 C 0.94229(18) 0.36403(13) 0.43926(11) 0.0285 1.0000 Uani . . . . . .
C31 C 1.0054(2) 0.26763(14) 0.37070(12) 0.0353 1.0000 Uani . . . . . .
C32 C 0.9027(2) 0.20088(15) 0.36524(14) 0.0408 1.0000 Uani . . . . . .
O33 O 1.09191(12) 0.11431(9) 0.81741(8) 0.0297 1.0000 Uani . . . . . .
C34 C 1.2310(2) 0.06007(15) 0.83359(14) 0.0406 1.0000 Uani D . . . . .
C35 C 1.2875(6) -0.0513(3) 0.7859(3) 0.0374 0.711(7) Uani D U P 1 1 .
C36 C 1.3211(3) -0.0391(2) 0.6818(2) 0.0472 0.711(7) Uani D U P 1 1 .
C135 C 1.2774(13) -0.0413(9) 0.7691(11) 0.0374 0.289(7) Uani D U P 1 2 .
C136 C 1.4331(9) -0.1048(7) 0.7725(7) 0.0646 0.289(7) Uani D U P 1 2 .
O37 O 0.76780(14) 0.13532(9) 0.86357(8) 0.0335 1.0000 Uani . . . . . .
C38 C 0.7923(3) 0.02463(16) 0.88068(14) 0.0467 1.0000 Uani . . . . . .
C39 C 0.6685(3) -0.0183(2) 0.8716(2) 0.0643 1.0000 Uani . . . . . .
C40 C 0.7029(5) -0.1383(2) 0.8892(2) 0.0860 1.0000 Uani . . . . . .
O41 O 0.67187(11) 0.28861(9) 0.68569(8) 0.0270 1.0000 Uani . . . . . .
C42 C 0.66306(18) 0.20298(13) 0.62904(12) 0.0314 1.0000 Uani . . . . . .
C43 C 0.80199(19) 0.11264(14) 0.61693(13) 0.0341 1.0000 Uani . . . . . .
C44 C 0.7921(2) 0.01546(15) 0.56614(16) 0.0459 1.0000 Uani . . . . . .
C45 C 1.22668(17) 0.27694(13) 0.63951(11) 0.0278 1.0000 Uani . . . . . .
C46 C 1.26150(18) 0.27601(14) 0.53725(12) 0.0313 1.0000 Uani . . . . . .
C47 C 1.3611(2) 0.20040(18) 0.48252(14) 0.0435 1.0000 Uani . . . . . .
H21 H 0.5799 0.5382 0.5485 0.0334 1.0000 Uiso R . . . . .
H22 H 0.6513 0.4131 0.5341 0.0330 1.0000 Uiso R . . . . .
H41 H 0.6411 0.6277 0.6886 0.0305 1.0000 Uiso R . . . . .
H51 H 0.7883 0.6126 0.7922 0.0297 1.0000 Uiso R . . . . .
H81 H 1.0374 0.2229 0.6642 0.0257 1.0000 Uiso R . . . . .
H111 H 0.9049 0.5130 0.9318 0.0287 1.0000 Uiso R . . . . .
H121 H 0.9128 0.3803 1.0336 0.0326 1.0000 Uiso R . . . . .
H141 H 0.9354 0.1787 1.0646 0.0386 1.0000 Uiso R . . . . .
H142 H 0.9475 0.1038 0.9783 0.0380 1.0000 Uiso R . . . . .
H161 H 0.7042 0.3028 1.1331 0.0379 1.0000 Uiso R . . . . .
H171 H 0.4745 0.4110 1.1269 0.0416 1.0000 Uiso R . . . . .
H181 H 0.3821 0.3956 0.9978 0.0398 1.0000 Uiso R . . . . .
H201 H 0.3924 0.2355 0.8750 0.0378 1.0000 Uiso R . . . . .
H202 H 0.5500 0.1986 0.8107 0.0370 1.0000 Uiso R . . . . .
H221 H 0.2391 0.4235 0.8715 0.0386 1.0000 Uiso R . . . . .
H231 H 0.1820 0.5704 0.7848 0.0409 1.0000 Uiso R . . . . .
H241 H 0.3476 0.5932 0.6552 0.0368 1.0000 Uiso R . . . . .
H301 H 1.0145 0.4050 0.4361 0.0322 1.0000 Uiso R . . . . .
H302 H 0.8523 0.4122 0.4264 0.0330 1.0000 Uiso R . . . . .
H311 H 1.0952 0.2218 0.3860 0.0408 1.0000 Uiso R . . . . .
H312 H 1.0345 0.2948 0.3110 0.0413 1.0000 Uiso R . . . . .
H322 H 0.9487 0.1364 0.3250 0.0600 1.0000 Uiso R . . . . .
H321 H 0.8647 0.1797 0.4253 0.0595 1.0000 Uiso R . . . . .
H323 H 0.8186 0.2423 0.3437 0.0599 1.0000 Uiso R . . . . .
H421 H 0.5784 0.1767 0.6576 0.0340 1.0000 Uiso R . . . . .
H422 H 0.6451 0.2284 0.5696 0.0350 1.0000 Uiso R . . . . .
H431 H 0.8209 0.0927 0.6775 0.0386 1.0000 Uiso R . . . . .
H432 H 0.8865 0.1376 0.5834 0.0371 1.0000 Uiso R . . . . .
H442 H 0.8829 -0.0394 0.5536 0.0672 1.0000 Uiso R . . . . .
H441 H 0.7170 -0.0140 0.6000 0.0661 1.0000 Uiso R . . . . .
H443 H 0.7670 0.0362 0.5075 0.0658 1.0000 Uiso R . . . . .
H452 H 1.2526 0.3378 0.6637 0.0321 1.0000 Uiso R . . . . .
H451 H 1.2862 0.2117 0.6596 0.0327 1.0000 Uiso R . . . . .
H461 H 1.2061 0.3356 0.5093 0.0366 1.0000 Uiso R . . . . .
H472 H 1.4157 0.1390 0.5072 0.0516 1.0000 Uiso R . . . . .
H471 H 1.3813 0.2042 0.4184 0.0526 1.0000 Uiso R . . . . .
H352 H 1.3764 -0.0914 0.8049 0.0458 0.711(7) Uiso R . P 1 1 .
H351 H 1.2106 -0.0900 0.8031 0.0445 0.711(7) Uiso R . P 1 1 .
H362 H 1.3596 -0.1091 0.6491 0.0750 0.711(7) Uiso R . P 1 1 .
H363 H 1.3944 -0.0009 0.6658 0.0749 0.711(7) Uiso R . P 1 1 .
H361 H 1.2344 0.0001 0.6614 0.0747 0.711(7) Uiso R . P 1 1 .
H1352 H 1.2109 -0.0858 0.7866 0.0449 0.289(7) Uiso R . P 1 2 .
H1351 H 1.2778 -0.0210 0.7068 0.0451 0.289(7) Uiso R . P 1 2 .
H1363 H 1.4532 -0.1789 0.7524 0.0800 0.289(7) Uiso R . P 1 2 .
H1362 H 1.4453 -0.1005 0.8344 0.0799 0.289(7) Uiso R . P 1 2 .
H1361 H 1.5019 -0.0746 0.7340 0.0799 0.289(7) Uiso R . P 1 2 .
H342 H 1.2212 0.0482 0.8990 0.0485 1.0000 Uiso R . . . . .
H341 H 1.3007 0.1029 0.8134 0.0479 1.0000 Uiso R . . . . .
H381 H 0.8073 0.0136 0.9440 0.0470 1.0000 Uiso R . . . . .
H382 H 0.8771 -0.0202 0.8360 0.0478 1.0000 Uiso R . . . . .
H392 H 0.5780 0.0243 0.9185 0.0649 1.0000 Uiso R . . . . .
H391 H 0.6546 -0.0071 0.8069 0.0646 1.0000 Uiso R . . . . .
H401 H 0.6283 -0.1731 0.8770 0.0965 1.0000 Uiso R . . . . .
H403 H 0.7061 -0.1469 0.9546 0.0962 1.0000 Uiso R . . . . .
H402 H 0.8023 -0.1757 0.8573 0.0938 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          6.5(2)
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 . 1.517(2) yes
C1 . C24 . 1.398(2) yes
C1 . C28 . 1.398(3) yes
C2 . C3 . 1.523(2) yes
C2 . H21 . 0.973 no
C2 . H22 . 0.983 no
C3 . C4 . 1.401(2) yes
C3 . C25 . 1.398(2) yes
C4 . C5 . 1.387(2) yes
C4 . H41 . 0.936 no
C5 . C6 . 1.389(2) yes
C5 . H51 . 0.937 no
C6 . C7 . 1.408(2) yes
C6 . C10 . 1.468(2) yes
C7 . C8 . 1.520(2) yes
C7 . C25 . 1.387(2) yes
C8 . C9 . 1.519(2) yes
C8 . C45 . 1.548(2) yes
C8 . H81 . 0.994 no
C9 . C10 . 1.403(2) yes
C9 . C26 . 1.383(2) yes
C10 . C11 . 1.390(2) yes
C11 . C12 . 1.382(2) yes
C11 . H111 . 0.954 no
C12 . C13 . 1.397(2) yes
C12 . H121 . 0.934 no
C13 . C14 . 1.519(2) yes
C13 . C26 . 1.408(2) yes
C14 . C15 . 1.527(2) yes
C14 . H141 . 0.985 no
C14 . H142 . 0.966 no
C15 . C16 . 1.396(2) yes
C15 . C27 . 1.407(2) yes
C16 . C17 . 1.380(3) yes
C16 . H161 . 0.945 no
C17 . C18 . 1.389(3) yes
C17 . H171 . 0.954 no
C18 . C19 . 1.399(2) yes
C18 . H181 . 0.948 no
C19 . C20 . 1.530(3) yes
C19 . C27 . 1.398(3) yes
C20 . C21 . 1.513(3) yes
C20 . H201 . 1.008 no
C20 . H202 . 0.972 no
C21 . C22 . 1.401(2) yes
C21 . C28 . 1.401(3) yes
C22 . C23 . 1.377(3) yes
C22 . H221 . 0.966 no
C23 . C24 . 1.384(3) yes
C23 . H231 . 0.955 no
C24 . H241 . 0.947 no
C25 . O29 . 1.3849(18) yes
C26 . O33 . 1.3844(19) yes
C27 . O37 . 1.3851(19) yes
C28 . O41 . 1.3886(18) yes
O29 . C30 . 1.4456(19) yes
C30 . C31 . 1.517(2) yes
C30 . H301 . 0.992 no
C30 . H302 . 0.992 no
C31 . C32 . 1.516(3) yes
C31 . H311 . 0.994 no
C31 . H312 . 0.974 no
C32 . H322 . 0.971 no
C32 . H321 . 0.967 no
C32 . H323 . 0.975 no
O33 . C34 . 1.430(2) yes
C34 . C35 . 1.514(3) yes
C34 . H342 . 0.981 no
C34 . H341 . 0.995 no
C34 . C135 . 1.533(5) yes
C34 . H342 . 0.981 no
C34 . H341 . 0.995 no
C35 . C36 . 1.540(4) yes
C35 . H352 . 0.989 no
C35 . H351 . 1.009 no
C36 . H362 . 0.968 no
C36 . H363 . 0.972 no
C36 . H361 . 0.978 no
C135 . C136 . 1.540(5) yes
C135 . H1352 . 0.983 no
C135 . H1351 . 0.970 no
C136 . H1363 . 0.961 no
C136 . H1362 . 0.964 no
C136 . H1361 . 0.959 no
O37 . C38 . 1.422(2) yes
C38 . C39 . 1.505(4) yes
C38 . H381 . 0.996 no
C38 . H382 . 0.986 no
C39 . C40 . 1.535(4) yes
C39 . H392 . 1.025 no
C39 . H391 . 1.014 no
C40 . H401 . 1.008 no
C40 . H403 . 0.993 no
C40 . H402 . 0.978 no
O41 . C42 . 1.4314(19) yes
C42 . C43 . 1.513(2) yes
C42 . H421 . 0.998 no
C42 . H422 . 0.985 no
C43 . C44 . 1.510(3) yes
C43 . H431 . 0.987 no
C43 . H432 . 1.007 no
C44 . H442 . 0.958 no
C44 . H441 . 0.971 no
C44 . H443 . 0.983 no
C45 . C46 . 1.495(2) yes
C45 . H452 . 0.986 no
C45 . H451 . 0.977 no
C46 . C47 . 1.310(3) yes
C46 . H461 . 0.969 no
C47 . H472 . 0.955 no
C47 . H471 . 0.943 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 . C24 . 120.35(16) yes
C2 . C1 . C28 . 121.62(14) yes
C24 . C1 . C28 . 117.87(17) yes
C1 . C2 . C3 . 107.68(13) yes
C1 . C2 . H21 . 112.0 no
C3 . C2 . H21 . 110.0 no
C1 . C2 . H22 . 110.2 no
C3 . C2 . H22 . 109.8 no
H21 . C2 . H22 . 107.2 no
C2 . C3 . C4 . 118.20(14) yes
C2 . C3 . C25 . 120.45(14) yes
C4 . C3 . C25 . 118.96(14) yes
C3 . C4 . C5 . 121.45(14) yes
C3 . C4 . H41 . 118.6 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 117.81(14) yes
C4 . C5 . H51 . 120.0 no
C6 . C5 . H51 . 122.0 no
C5 . C6 . C7 . 120.88(14) yes
C5 . C6 . C10 . 127.76(14) yes
C7 . C6 . C10 . 107.89(13) yes
C6 . C7 . C8 . 110.25(13) yes
C6 . C7 . C25 . 119.60(14) yes
C8 . C7 . C25 . 127.59(14) yes
C7 . C8 . C9 . 99.73(12) yes
C7 . C8 . C45 . 114.00(13) yes
C9 . C8 . C45 . 109.97(12) yes
C7 . C8 . H81 . 110.0 no
C9 . C8 . H81 . 110.9 no
C45 . C8 . H81 . 111.7 no
C8 . C9 . C10 . 110.38(13) yes
C8 . C9 . C26 . 128.43(14) yes
C10 . C9 . C26 . 119.99(14) yes
C6 . C10 . C9 . 107.51(13) yes
C6 . C10 . C11 . 129.70(15) yes
C9 . C10 . C11 . 120.43(15) yes
C10 . C11 . C12 . 117.82(15) yes
C10 . C11 . H111 . 122.9 no
C12 . C11 . H111 . 119.1 no
C11 . C12 . C13 . 122.06(15) yes
C11 . C12 . H121 . 118.8 no
C13 . C12 . H121 . 119.1 no
C12 . C13 . C14 . 118.58(15) yes
C12 . C13 . C26 . 118.11(15) yes
C14 . C13 . C26 . 120.58(15) yes
C13 . C14 . C15 . 104.50(13) yes
C13 . C14 . H141 . 110.0 no
C15 . C14 . H141 . 111.9 no
C13 . C14 . H142 . 111.5 no
C15 . C14 . H142 . 110.5 no
H141 . C14 . H142 . 108.4 no
C14 . C15 . C16 . 118.73(16) yes
C14 . C15 . C27 . 122.13(15) yes
C16 . C15 . C27 . 117.69(17) yes
C15 . C16 . C17 . 121.19(17) yes
C15 . C16 . H161 . 118.9 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 120.14(16) yes
C16 . C17 . H171 . 120.3 no
C18 . C17 . H171 . 119.6 no
C17 . C18 . C19 . 120.77(18) yes
C17 . C18 . H181 . 120.6 no
C19 . C18 . H181 . 118.6 no
C18 . C19 . C20 . 120.02(17) yes
C18 . C19 . C27 . 117.98(17) yes
C20 . C19 . C27 . 121.99(15) yes
C19 . C20 . C21 . 116.62(14) yes
C19 . C20 . H201 . 108.4 no
C21 . C20 . H201 . 109.0 no
C19 . C20 . H202 . 107.1 no
C21 . C20 . H202 . 109.1 no
H201 . C20 . H202 . 106.2 no
C20 . C21 . C22 . 120.99(16) yes
C20 . C21 . C28 . 121.56(14) yes
C22 . C21 . C28 . 117.40(17) yes
C21 . C22 . C23 . 121.11(17) yes
C21 . C22 . H221 . 119.6 no
C23 . C22 . H221 . 119.1 no
C22 . C23 . C24 . 120.47(16) yes
C22 . C23 . H231 . 119.4 no
C24 . C23 . H231 . 120.1 no
C1 . C24 . C23 . 120.69(18) yes
C1 . C24 . H241 . 120.2 no
C23 . C24 . H241 . 119.1 no
C3 . C25 . C7 . 119.14(14) yes
C3 . C25 . O29 . 121.37(13) yes
C7 . C25 . O29 . 118.61(13) yes
C13 . C26 . C9 . 119.28(15) yes
C13 . C26 . O33 . 121.25(15) yes
C9 . C26 . O33 . 118.84(14) yes
C15 . C27 . C19 . 122.00(16) yes
C15 . C27 . O37 . 119.26(16) yes
C19 . C27 . O37 . 118.62(15) yes
C21 . C28 . C1 . 122.39(15) yes
C21 . C28 . O41 . 118.15(15) yes
C1 . C28 . O41 . 119.45(15) yes
C25 . O29 . C30 . 113.49(12) yes
O29 . C30 . C31 . 107.99(13) yes
O29 . C30 . H301 . 109.6 no
C31 . C30 . H301 . 109.2 no
O29 . C30 . H302 . 109.8 no
C31 . C30 . H302 . 111.4 no
H301 . C30 . H302 . 108.9 no
C30 . C31 . C32 . 114.53(15) yes
C30 . C31 . H311 . 108.7 no
C32 . C31 . H311 . 109.9 no
C30 . C31 . H312 . 107.0 no
C32 . C31 . H312 . 109.6 no
H311 . C31 . H312 . 106.8 no
C31 . C32 . H322 . 112.6 no
C31 . C32 . H321 . 110.6 no
H322 . C32 . H321 . 108.1 no
C31 . C32 . H323 . 111.2 no
H322 . C32 . H323 . 108.2 no
H321 . C32 . H323 . 105.9 no
C26 . O33 . C34 . 113.27(12) yes
O33 . C34 . C35 . 110.8(2) yes
O33 . C34 . H342 . 109.3 no
C35 . C34 . H342 . 105.0 no
O33 . C34 . H341 . 110.6 no
C35 . C34 . H341 . 110.8 no
H342 . C34 . H341 . 110.3 no
O33 . C34 . C135 . 102.3(4) yes
O33 . C34 . H342 . 109.3 no
C135 . C34 . H342 . 115.9 no
O33 . C34 . H341 . 110.6 no
C135 . C34 . H341 . 108.2 no
H342 . C34 . H341 . 110.3 no
C34 . C35 . C36 . 108.1(3) yes
C34 . C35 . H352 . 109.7 no
C36 . C35 . H352 . 110.2 no
C34 . C35 . H351 . 108.8 no
C36 . C35 . H351 . 110.2 no
H352 . C35 . H351 . 109.8 no
C35 . C36 . H362 . 110.2 no
C35 . C36 . H363 . 109.6 no
H362 . C36 . H363 . 107.6 no
C35 . C36 . H361 . 111.5 no
H362 . C36 . H361 . 108.7 no
H363 . C36 . H361 . 109.1 no
C34 . C135 . C136 . 108.7(5) yes
C34 . C135 . H1352 . 110.8 no
C136 . C135 . H1352 . 110.5 no
C34 . C135 . H1351 . 109.5 no
C136 . C135 . H1351 . 108.0 no
H1352 . C135 . H1351 . 109.2 no
C135 . C136 . H1363 . 111.0 no
C135 . C136 . H1362 . 109.4 no
H1363 . C136 . H1362 . 109.3 no
C135 . C136 . H1361 . 110.3 no
H1363 . C136 . H1361 . 108.7 no
H1362 . C136 . H1361 . 108.1 no
C27 . O37 . C38 . 116.87(14) yes
O37 . C38 . C39 . 113.11(19) yes
O37 . C38 . H381 . 109.6 no
C39 . C38 . H381 . 107.9 no
O37 . C38 . H382 . 111.2 no
C39 . C38 . H382 . 104.9 no
H381 . C38 . H382 . 109.9 no
C38 . C39 . C40 . 110.5(3) yes
C38 . C39 . H392 . 107.8 no
C40 . C39 . H392 . 110.2 no
C38 . C39 . H391 . 107.3 no
C40 . C39 . H391 . 110.2 no
H392 . C39 . H391 . 110.8 no
C39 . C40 . H401 . 113.6 no
C39 . C40 . H403 . 108.9 no
H401 . C40 . H403 . 107.0 no
C39 . C40 . H402 . 110.2 no
H401 . C40 . H402 . 113.8 no
H403 . C40 . H402 . 102.6 no
C28 . O41 . C42 . 112.80(12) yes
O41 . C42 . C43 . 108.77(13) yes
O41 . C42 . H421 . 110.4 no
C43 . C42 . H421 . 110.1 no
O41 . C42 . H422 . 110.9 no
C43 . C42 . H422 . 111.4 no
H421 . C42 . H422 . 105.3 no
C42 . C43 . C44 . 110.91(16) yes
C42 . C43 . H431 . 109.5 no
C44 . C43 . H431 . 109.3 no
C42 . C43 . H432 . 110.0 no
C44 . C43 . H432 . 110.4 no
H431 . C43 . H432 . 106.5 no
C43 . C44 . H442 . 111.0 no
C43 . C44 . H441 . 111.9 no
H442 . C44 . H441 . 109.1 no
C43 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 108.2 no
H441 . C44 . H443 . 107.1 no
C8 . C45 . C46 . 114.18(13) yes
C8 . C45 . H452 . 109.2 no
C46 . C45 . H452 . 108.3 no
C8 . C45 . H451 . 107.9 no
C46 . C45 . H451 . 110.2 no
H452 . C45 . H451 . 106.8 no
C45 . C46 . C47 . 124.90(18) yes
C45 . C46 . H461 . 117.6 no
C47 . C46 . H461 . 117.5 no
C46 . C47 . H472 . 120.1 no
C46 . C47 . H471 . 122.0 no
H472 . C47 . H471 . 117.9 no


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) PART(1002, OCC) 
WEIGHT -1 PART(1002, OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 321,X'S) H   ( 323,X'S) 
RIDE C   (  34,X'S) H   ( 342,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 352,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 363,X'S) H   ( 361,X'S) 
RIDE C   ( 135,X'S) H   (1352,X'S) H   (1351,X'S) 
RIDE C   ( 136,X'S) H   (1363,X'S) H   (1362,X'S) H   (1361,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 392,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 403,X'S) H   ( 402,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 442,X'S) H   ( 441,X'S) H   ( 443,X'S) 
RIDE C   (  45,X'S) H   ( 452,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 472,X'S) H   ( 471,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(34) TO C(35) 
DISTANCE 1.540000 , 0.005000 = C(35) TO C(36) 
ANGLE 109.000000 , 1.000000 = C(34) TO C(35) TO C(36) 
DISTANCE 1.540000 , 0.005000 = C(34) TO C(135) 
DISTANCE 1.540000 , 0.005000 = C(135) TO C(136) 
ANGLE 109.000000 , 1.000000 = C(34) TO C(135) TO C(136) 
U(IJ)'S  0.0, 0.001000 = C(35) TO C(135) 
U(IJ)'S  0.0, 0.010000 = C(36) TO C(136) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 1006513'
