# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

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

data_12
_database_code_depnum_ccdc_archive 'CCDC 1556075'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   10.0427(3)
_cell_length_b                   11.1946(3)
_cell_length_c                   21.0233(4)
_cell_angle_alpha                96.2914(18)
_cell_angle_beta                 92.4769(18)
_cell_angle_gamma                109.769(2)
_cell_volume                     2202.68(10)

_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            'C53 H56 O6.45 '
_chemical_formula_moiety         'C53 H56 O4, 2.45(O) '
_chemical_compound_source        ?
_chemical_formula_weight         796.17


_cell_measurement_reflns_used    21370
_cell_measurement_theta_min      4
_cell_measurement_theta_max      67
_cell_measurement_temperature    120

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.066
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_max          0.586

_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             851.144
_exptl_absorpt_coefficient_mu    0.614

_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.96
_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       'φ & ω scans'

_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_ambient_pressure         101
_diffrn_reflns_number            36089
_reflns_number_total             7769
_diffrn_reflns_av_R_equivalents  0.076

_diffrn_reflns_theta_min         4.234
_diffrn_reflns_theta_max         67.094
_diffrn_measured_fraction_theta_max 0.989

_diffrn_reflns_theta_full        67.09
_diffrn_measured_fraction_theta_full 0.989


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -13
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   2.14
_oxford_diffrn_Wilson_scale      0.04

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.43
_refine_diff_density_max         0.50

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7769
_refine_ls_number_restraints     95
_refine_ls_number_parameters     650
_oxford_refine_ls_R_factor_ref   0.0611
_refine_ls_wR_factor_ref         0.1678
_refine_ls_goodness_of_fit_ref   0.9371
_refine_ls_shift/su_max          0.0080923
_refine_ls_shift/su_mean         0.0002911

_oxford_reflns_number_all        7769
_refine_ls_R_factor_all          0.0611
_refine_ls_wR_factor_all         0.1678

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6915
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_gt          0.1589

_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: 
 0.354E+04 0.600E+04 0.372E+04 0.158E+04 361. 
;

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 0.1693(2) 0.43995(17) 0.67932(8) 0.0269 1.0000 Uani . . . . . .
C2 C 0.3091(2) 0.52255(17) 0.71744(8) 0.0276 1.0000 Uani . . . . . .
C3 C 0.30535(18) 0.47516(15) 0.78286(8) 0.0217 1.0000 Uani . . . . . .
C4 C 0.22072(18) 0.50503(16) 0.82834(8) 0.0220 1.0000 Uani . . . . . .
C5 C 0.17974(17) 0.43363(15) 0.87903(8) 0.0201 1.0000 Uani . . . . . .
C6 C 0.21879(16) 0.32651(15) 0.88309(7) 0.0179 1.0000 Uani . . . . . .
C7 C 0.31912(16) 0.30580(15) 0.84341(7) 0.0184 1.0000 Uani . . . . . .
C8 C 0.35783(17) 0.18771(15) 0.84738(8) 0.0200 1.0000 Uani . . . . . .
C9 C 0.21895(16) 0.07782(15) 0.84433(7) 0.0180 1.0000 Uani . . . . . .
C10 C 0.11344(17) 0.09463(15) 0.88138(7) 0.0175 1.0000 Uani . . . . . .
C11 C -0.02170(17) 0.00122(15) 0.87241(8) 0.0203 1.0000 Uani . . . . . .
C12 C -0.05344(18) -0.09868(15) 0.82221(8) 0.0219 1.0000 Uani . . . . . .
C13 C 0.04932(18) -0.11304(15) 0.78279(8) 0.0201 1.0000 Uani . . . . . .
C14 C 0.00702(19) -0.20582(16) 0.72102(8) 0.0245 1.0000 Uani . . . . . .
C15 C -0.06839(19) -0.15727(16) 0.67115(8) 0.0245 1.0000 Uani . . . . . .
C16 C -0.2143(2) -0.21669(18) 0.65476(9) 0.0304 1.0000 Uani . . . . . .
C17 C -0.2847(2) -0.1716(2) 0.61046(9) 0.0342 1.0000 Uani . . . . . .
C18 C -0.2115(2) -0.06470(19) 0.58216(9) 0.0307 1.0000 Uani . . . . . .
C19 C -0.0667(2) -0.00129(17) 0.59788(8) 0.0259 1.0000 Uani . . . . . .
C20 C 0.0112(2) 0.11887(18) 0.56908(8) 0.0274 1.0000 Uani . . . . . .
C21 C 0.0251(2) 0.24201(18) 0.61206(8) 0.0272 1.0000 Uani . . . . . .
C22 C -0.0956(2) 0.2674(2) 0.62831(11) 0.0424 1.0000 Uani . . . . . .
C23 C -0.0864(3) 0.3786(2) 0.66723(12) 0.0498 1.0000 Uani . . . . . .
C24 C 0.0449(2) 0.4625(2) 0.69281(10) 0.0392 1.0000 Uani . . . . . .
C25 C 0.1579(2) 0.33109(17) 0.63625(8) 0.0268 1.0000 Uani D . . . . .
C26 C 0.00274(18) -0.04960(16) 0.64212(8) 0.0232 1.0000 Uani . . . . . .
C27 C 0.18867(18) -0.02903(15) 0.79793(8) 0.0192 1.0000 Uani . . . . . .
C28 C 0.36498(17) 0.38317(15) 0.79479(7) 0.0202 1.0000 Uani . . . . . .
C29 C 0.15091(17) 0.22276(15) 0.92653(7) 0.0184 1.0000 Uani . . . . . .
O30 O 0.2780(2) 0.3132(3) 0.61598(10) 0.0310 0.849(4) Uani D U P 2 1 .
C31 C 0.3214(3) 0.3726(3) 0.55905(11) 0.0384 0.849(4) Uani D U P 2 1 .
C32 C 0.4549(3) 0.3501(3) 0.54180(11) 0.0469 0.849(4) Uani D U P 2 1 .
C33 C 0.5775(3) 0.4127(4) 0.59323(14) 0.0714 0.849(4) Uani D U P 2 1 .
O130 O 0.2787(14) 0.301(2) 0.6320(8) 0.0319 0.151(4) Uani D U P 2 2 .
C131 C 0.3793(12) 0.3466(12) 0.5839(6) 0.0358 0.151(4) Uani D U P 2 2 .
C132 C 0.5042(13) 0.2999(16) 0.5865(7) 0.0501 0.151(4) Uani D U P 2 2 .
C133 C 0.6121(15) 0.366(2) 0.5404(8) 0.0715 0.151(4) Uani D U P 2 2 .
O34 O 0.14514(13) 0.01440(13) 0.65970(6) 0.0292 1.0000 Uani D . . . . .
C35 C 0.2371(7) -0.0262(5) 0.6197(5) 0.0407 0.644(5) Uani D U P 3 1 .
C36 C 0.3822(3) 0.0737(4) 0.63345(16) 0.0406 0.644(5) Uani D U P 3 1 .
C37 C 0.4835(4) 0.0343(5) 0.5902(2) 0.0668 0.644(5) Uani D U P 3 1 .
C135 C 0.2408(15) -0.0186(8) 0.6158(9) 0.0407 0.356(5) Uani D U P 3 2 .
C136 C 0.2311(7) -0.1583(8) 0.6008(3) 0.0554 0.356(5) Uani D U P 3 2 .
C137 C 0.3300(10) -0.1795(11) 0.5501(4) 0.0797 0.356(5) Uani D U P 3 2 .
O38 O 0.29720(12) -0.04570(11) 0.76344(5) 0.0217 1.0000 Uani . . . . . .
C39 C 0.3791(2) -0.10631(18) 0.79658(9) 0.0280 1.0000 Uani . . . . . .
C40 C 0.5030(2) -0.10809(19) 0.75850(9) 0.0306 1.0000 Uani . . . . . .
C41 C 0.6182(2) 0.0206(3) 0.76094(13) 0.0541 1.0000 Uani . . . . . .
O42 O 0.46259(12) 0.36099(12) 0.75485(6) 0.0256 1.0000 Uani D . . . . .
C43 C 0.6020(2) 0.3833(2) 0.78795(13) 0.0267 0.713(5) Uani D U P 1 1 .
C44 C 0.6986(3) 0.5204(2) 0.78971(12) 0.0266 0.713(5) Uani D U P 1 1 .
C45 C 0.8379(4) 0.5401(6) 0.8296(2) 0.0331 0.713(5) Uani D U P 1 1 .
C143 C 0.6013(5) 0.4629(5) 0.7705(3) 0.0218 0.287(5) Uani D U P 1 2 .
C144 C 0.6791(6) 0.4272(5) 0.8240(3) 0.0246 0.287(5) Uani D U P 1 2 .
C145 C 0.8249(11) 0.5322(14) 0.8432(8) 0.0333 0.287(5) Uani D U P 1 2 .
C46 C 0.26062(16) 0.23103(15) 0.98206(7) 0.0179 1.0000 Uani . . . . . .
C47 C 0.27181(17) 0.12166(16) 1.00377(8) 0.0223 1.0000 Uani . . . . . .
C48 C 0.36785(19) 0.13157(18) 1.05593(8) 0.0265 1.0000 Uani . . . . . .
C49 C 0.45273(18) 0.25108(18) 1.08661(8) 0.0261 1.0000 Uani . . . . . .
C50 C 0.44218(18) 0.36040(17) 1.06503(8) 0.0243 1.0000 Uani . . . . . .
C51 C 0.34674(17) 0.35035(16) 1.01350(8) 0.0214 1.0000 Uani . . . . . .
C52 C 0.01595(17) 0.23641(15) 0.95335(8) 0.0199 1.0000 Uani . . . . . .
C53 C -0.09357(18) 0.24161(16) 0.91161(9) 0.0249 1.0000 Uani . . . . . .
C54 C -0.2184(2) 0.24925(18) 0.93400(10) 0.0322 1.0000 Uani . . . . . .
C55 C -0.2372(2) 0.25132(19) 0.99937(10) 0.0370 1.0000 Uani . . . . . .
C56 C -0.1313(2) 0.24493(19) 1.04093(10) 0.0342 1.0000 Uani . . . . . .
C57 C -0.00567(19) 0.23754(16) 1.01839(8) 0.0252 1.0000 Uani . . . . . .
O901 O 0.0454(4) 0.3777(3) 0.44816(14) 0.0507 0.575(9) Uani . . P 4 1 .
O902 O -0.173(5) 0.3483(10) 0.4624(4) 0.0794 0.43(5) Uani . . P 4 2 .
O903 O -0.2464(18) 0.3263(10) 0.4561(4) 0.0597 0.53(4) Uani . . P 4 3 .
O904 O -0.0316(7) 0.4459(7) 0.4699(2) 0.1802 0.916(14) Uani . . P 4 4 .
H21 H 0.3169 0.6101 0.7224 0.0317 1.0000 Uiso R . . . . .
H22 H 0.3869 0.5128 0.6960 0.0317 1.0000 Uiso R . . . . .
H41 H 0.1899 0.5756 0.8247 0.0255 1.0000 Uiso R . . . . .
H51 H 0.1257 0.4581 0.9106 0.0234 1.0000 Uiso R . . . . .
H81 H 0.4127 0.1958 0.8866 0.0228 1.0000 Uiso R . . . . .
H82 H 0.4101 0.1744 0.8123 0.0228 1.0000 Uiso R . . . . .
H111 H -0.0918 0.0058 0.9006 0.0234 1.0000 Uiso R . . . . .
H121 H -0.1476 -0.1583 0.8146 0.0252 1.0000 Uiso R . . . . .
H141 H -0.0543 -0.2866 0.7299 0.0290 1.0000 Uiso R . . . . .
H142 H 0.0902 -0.2150 0.7046 0.0290 1.0000 Uiso R . . . . .
H161 H -0.2658 -0.2890 0.6744 0.0359 1.0000 Uiso R . . . . .
H171 H -0.3834 -0.2141 0.5992 0.0404 1.0000 Uiso R . . . . .
H181 H -0.2609 -0.0343 0.5518 0.0351 1.0000 Uiso R . . . . .
H201 H 0.1039 0.1190 0.5617 0.0325 1.0000 Uiso R . . . . .
H202 H -0.0387 0.1173 0.5294 0.0325 1.0000 Uiso R . . . . .
H221 H -0.1864 0.2069 0.6129 0.0495 1.0000 Uiso R . . . . .
H231 H -0.1698 0.3971 0.6763 0.0598 1.0000 Uiso R . . . . .
H241 H 0.0508 0.5381 0.7199 0.0453 1.0000 Uiso R . . . . .
H311 H 0.3383 0.4619 0.5672 0.0482 0.849(4) Uiso R . P 2 1 .
H312 H 0.2488 0.3349 0.5250 0.0482 0.849(4) Uiso R . P 2 1 .
H321 H 0.4366 0.2604 0.5350 0.0569 0.849(4) Uiso R . P 2 1 .
H322 H 0.4824 0.3853 0.5033 0.0569 0.849(4) Uiso R . P 2 1 .
H331 H 0.6595 0.3960 0.5801 0.0893 0.849(4) Uiso R . P 2 1 .
H332 H 0.5516 0.3777 0.6319 0.0893 0.849(4) Uiso R . P 2 1 .
H333 H 0.5973 0.5026 0.6002 0.0893 0.849(4) Uiso R . P 2 1 .
H1311 H 0.4159 0.4374 0.5922 0.0481 0.151(4) Uiso R . P 2 2 .
H1312 H 0.3330 0.3207 0.5418 0.0481 0.151(4) Uiso R . P 2 2 .
H1321 H 0.5456 0.3183 0.6295 0.0603 0.151(4) Uiso R . P 2 2 .
H1322 H 0.4700 0.2099 0.5739 0.0603 0.151(4) Uiso R . P 2 2 .
H1331 H 0.6888 0.3350 0.5433 0.0894 0.151(4) Uiso R . P 2 2 .
H1332 H 0.6463 0.4563 0.5530 0.0894 0.151(4) Uiso R . P 2 2 .
H1333 H 0.5707 0.3479 0.4973 0.0894 0.151(4) Uiso R . P 2 2 .
H351 H 0.2389 -0.1077 0.6274 0.0407 0.644(5) Uiso R . P 3 1 .
H352 H 0.2047 -0.0302 0.5761 0.0407 0.644(5) Uiso R . P 3 1 .
H361 H 0.4114 0.0789 0.6776 0.0507 0.644(5) Uiso R . P 3 1 .
H362 H 0.3790 0.1542 0.6248 0.0507 0.644(5) Uiso R . P 3 1 .
H371 H 0.5755 0.0972 0.5997 0.0804 0.644(5) Uiso R . P 3 1 .
H372 H 0.4862 -0.0464 0.5989 0.0804 0.644(5) Uiso R . P 3 1 .
H373 H 0.4538 0.0289 0.5461 0.0804 0.644(5) Uiso R . P 3 1 .
H1351 H 0.3329 0.0253 0.6368 0.0407 0.356(5) Uiso R . P 3 2 .
H1352 H 0.2328 0.0138 0.5764 0.0407 0.356(5) Uiso R . P 3 2 .
H1361 H 0.2504 -0.1885 0.6394 0.0582 0.356(5) Uiso R . P 3 2 .
H1362 H 0.1355 -0.2039 0.5843 0.0582 0.356(5) Uiso R . P 3 2 .
H1371 H 0.3145 -0.2686 0.5421 0.0819 0.356(5) Uiso R . P 3 2 .
H1372 H 0.4259 -0.1346 0.5663 0.0819 0.356(5) Uiso R . P 3 2 .
H1373 H 0.3110 -0.1499 0.5112 0.0819 0.356(5) Uiso R . P 3 2 .
H391 H 0.4137 -0.0597 0.8380 0.0330 1.0000 Uiso R . . . . .
H392 H 0.3211 -0.1914 0.8008 0.0330 1.0000 Uiso R . . . . .
H401 H 0.5435 -0.1650 0.7750 0.0357 1.0000 Uiso R . . . . .
H402 H 0.4682 -0.1387 0.7149 0.0357 1.0000 Uiso R . . . . .
H411 H 0.6924 0.0127 0.7362 0.0655 1.0000 Uiso R . . . . .
H412 H 0.6549 0.0522 0.8043 0.0655 1.0000 Uiso R . . . . .
H413 H 0.5796 0.0784 0.7441 0.0655 1.0000 Uiso R . . . . .
H431 H 0.5895 0.3646 0.8308 0.0321 0.713(5) Uiso R . P 1 1 .
H432 H 0.6449 0.3286 0.7663 0.0321 0.713(5) Uiso R . P 1 1 .
H441 H 0.6537 0.5761 0.8087 0.0319 0.713(5) Uiso R . P 1 1 .
H442 H 0.7178 0.5380 0.7472 0.0319 0.713(5) Uiso R . P 1 1 .
H451 H 0.8993 0.6264 0.8309 0.0394 0.713(5) Uiso R . P 1 1 .
H452 H 0.8183 0.5223 0.8720 0.0394 0.713(5) Uiso R . P 1 1 .
H453 H 0.8824 0.4842 0.8105 0.0394 0.713(5) Uiso R . P 1 1 .
H1431 H 0.5878 0.5411 0.7848 0.0281 0.287(5) Uiso R . P 1 2 .
H1432 H 0.6542 0.4728 0.7338 0.0281 0.287(5) Uiso R . P 1 2 .
H1441 H 0.6258 0.4175 0.8606 0.0309 0.287(5) Uiso R . P 1 2 .
H1442 H 0.6914 0.3485 0.8095 0.0309 0.287(5) Uiso R . P 1 2 .
H1451 H 0.8741 0.5084 0.8764 0.0394 0.287(5) Uiso R . P 1 2 .
H1452 H 0.8127 0.6109 0.8577 0.0394 0.287(5) Uiso R . P 1 2 .
H1453 H 0.8783 0.5418 0.8067 0.0394 0.287(5) Uiso R . P 1 2 .
H471 H 0.2140 0.0395 0.9831 0.0256 1.0000 Uiso R . . . . .
H481 H 0.3750 0.0563 1.0704 0.0313 1.0000 Uiso R . . . . .
H491 H 0.5176 0.2580 1.1222 0.0298 1.0000 Uiso R . . . . .
H501 H 0.5005 0.4424 1.0858 0.0283 1.0000 Uiso R . . . . .
H511 H 0.3401 0.4260 0.9993 0.0248 1.0000 Uiso R . . . . .
H531 H -0.0822 0.2396 0.8669 0.0291 1.0000 Uiso R . . . . .
H541 H -0.2913 0.2530 0.9048 0.0367 1.0000 Uiso R . . . . .
H551 H -0.3223 0.2574 1.0151 0.0435 1.0000 Uiso R . . . . .
H561 H -0.1441 0.2456 1.0855 0.0400 1.0000 Uiso R . . . . .
H571 H 0.0664 0.2332 1.0479 0.0288 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          5.62(12)
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(3) yes
C1 . C24 . 1.390(3) yes
C1 . C25 . 1.405(3) yes
C2 . C3 . 1.525(2) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . C4 . 1.393(2) yes
C3 . C28 . 1.394(2) yes
C4 . C5 . 1.395(2) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.392(2) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.397(2) yes
C6 . C29 . 1.549(2) yes
C7 . C8 . 1.508(2) yes
C7 . C28 . 1.404(2) yes
C8 . C9 . 1.509(2) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C9 . C10 . 1.393(2) yes
C9 . C27 . 1.395(2) yes
C10 . C11 . 1.395(2) yes
C10 . C29 . 1.551(2) yes
C11 . C12 . 1.392(2) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.391(2) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.518(2) yes
C13 . C27 . 1.396(2) yes
C14 . C15 . 1.517(2) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C15 . C16 . 1.398(3) yes
C15 . C26 . 1.397(3) yes
C16 . C17 . 1.382(3) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.387(3) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.391(3) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.515(3) yes
C19 . C26 . 1.398(3) yes
C20 . C21 . 1.524(2) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.384(3) yes
C21 . C25 . 1.401(3) yes
C22 . C23 . 1.386(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.379(3) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . O30 . 1.367(2) yes
C25 . O130 . 1.372(5) yes
C26 . O34 . 1.378(2) yes
C27 . O38 . 1.3873(19) yes
C28 . O42 . 1.3848(19) yes
C29 . C46 . 1.543(2) yes
C29 . C52 . 1.538(2) yes
O30 . C31 . 1.445(2) yes
C31 . C32 . 1.498(3) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . C33 . 1.520(3) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
O130 . C131 . 1.469(5) yes
C131 . C132 . 1.514(5) yes
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C132 . C133 . 1.540(5) yes
C132 . H1321 . 0.950 no
C132 . H1322 . 0.950 no
C133 . H1331 . 0.950 no
C133 . H1332 . 0.950 no
C133 . H1333 . 0.950 no
O34 . C35 . 1.427(3) yes
O34 . C135 . 1.468(4) yes
C35 . C36 . 1.499(5) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . C37 . 1.534(4) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C135 . C136 . 1.529(5) yes
C135 . H1351 . 0.950 no
C135 . H1352 . 0.950 no
C136 . C137 . 1.541(4) yes
C136 . H1361 . 0.950 no
C136 . H1362 . 0.950 no
C137 . H1371 . 0.950 no
C137 . H1372 . 0.950 no
C137 . H1373 . 0.950 no
O38 . C39 . 1.433(2) yes
C39 . C40 . 1.513(2) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . C41 . 1.506(3) yes
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
O42 . C43 . 1.465(3) yes
O42 . C143 . 1.467(4) yes
C43 . C44 . 1.509(3) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . C45 . 1.536(4) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C143 . C144 . 1.507(4) yes
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C144 . C145 . 1.539(5) yes
C144 . H1441 . 0.950 no
C144 . H1442 . 0.950 no
C145 . H1451 . 0.950 no
C145 . H1452 . 0.950 no
C145 . H1453 . 0.950 no
C46 . C47 . 1.390(2) yes
C46 . C51 . 1.395(2) yes
C47 . C48 . 1.398(2) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.387(3) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.386(3) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.384(2) yes
C50 . H501 . 0.950 no
C51 . H511 . 0.950 no
C52 . C53 . 1.398(2) yes
C52 . C57 . 1.393(2) yes
C53 . C54 . 1.383(2) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.394(3) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.373(3) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.392(3) yes
C56 . H561 . 0.950 no
C57 . H571 . 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 . 119.57(16) yes
C2 . C1 . C25 . 122.14(17) yes
C24 . C1 . C25 . 117.82(17) yes
C1 . C2 . C3 . 106.15(14) yes
C1 . C2 . H21 . 110.4 no
C3 . C2 . H21 . 110.1 no
C1 . C2 . H22 . 110.1 no
C3 . C2 . H22 . 110.5 no
H21 . C2 . H22 . 109.5 no
C2 . C3 . C4 . 120.51(16) yes
C2 . C3 . C28 . 121.09(15) yes
C4 . C3 . C28 . 117.43(15) yes
C3 . C4 . C5 . 121.63(15) yes
C3 . C4 . H41 . 119.3 no
C5 . C4 . H41 . 119.1 no
C4 . C5 . C6 . 119.57(15) yes
C4 . C5 . H51 . 120.2 no
C6 . C5 . H51 . 120.2 no
C5 . C6 . C7 . 119.05(14) yes
C5 . C6 . C29 . 123.79(14) yes
C7 . C6 . C29 . 117.05(13) yes
C6 . C7 . C8 . 118.37(14) yes
C6 . C7 . C28 . 119.66(15) yes
C8 . C7 . C28 . 121.27(14) yes
C7 . C8 . C9 . 105.94(12) yes
C7 . C8 . H81 . 110.4 no
C9 . C8 . H81 . 110.4 no
C7 . C8 . H82 . 110.3 no
C9 . C8 . H82 . 110.3 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C10 . 118.25(14) yes
C8 . C9 . C27 . 120.47(14) yes
C10 . C9 . C27 . 120.43(15) yes
C9 . C10 . C11 . 118.81(14) yes
C9 . C10 . C29 . 117.27(13) yes
C11 . C10 . C29 . 123.72(14) yes
C10 . C11 . C12 . 119.86(15) yes
C10 . C11 . H111 . 120.0 no
C12 . C11 . H111 . 120.1 no
C11 . C12 . C13 . 121.58(15) yes
C11 . C12 . H121 . 119.2 no
C13 . C12 . H121 . 119.2 no
C12 . C13 . C14 . 120.44(15) yes
C12 . C13 . C27 . 117.74(15) yes
C14 . C13 . C27 . 121.37(15) yes
C13 . C14 . C15 . 111.04(13) yes
C13 . C14 . H141 . 109.1 no
C15 . C14 . H141 . 109.3 no
C13 . C14 . H142 . 108.9 no
C15 . C14 . H142 . 109.0 no
H141 . C14 . H142 . 109.5 no
C14 . C15 . C16 . 120.43(17) yes
C14 . C15 . C26 . 121.84(16) yes
C16 . C15 . C26 . 117.67(17) yes
C15 . C16 . C17 . 120.95(18) yes
C15 . C16 . H161 . 119.5 no
C17 . C16 . H161 . 119.5 no
C16 . C17 . C18 . 120.25(17) yes
C16 . C17 . H171 . 120.0 no
C18 . C17 . H171 . 119.8 no
C17 . C18 . C19 . 120.73(17) yes
C17 . C18 . H181 . 119.6 no
C19 . C18 . H181 . 119.7 no
C18 . C19 . C20 . 120.45(16) yes
C18 . C19 . C26 . 118.06(17) yes
C20 . C19 . C26 . 121.47(16) yes
C19 . C20 . C21 . 113.47(14) yes
C19 . C20 . H201 . 108.4 no
C21 . C20 . H201 . 108.3 no
C19 . C20 . H202 . 108.6 no
C21 . C20 . H202 . 108.6 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 119.81(17) yes
C20 . C21 . C25 . 121.67(16) yes
C22 . C21 . C25 . 118.52(17) yes
C21 . C22 . C23 . 121.1(2) yes
C21 . C22 . H221 . 119.3 no
C23 . C22 . H221 . 119.5 no
C22 . C23 . C24 . 119.5(2) yes
C22 . C23 . H231 . 120.4 no
C24 . C23 . H231 . 120.1 no
C1 . C24 . C23 . 121.62(18) yes
C1 . C24 . H241 . 119.1 no
C23 . C24 . H241 . 119.3 no
C1 . C25 . C21 . 121.17(17) yes
C1 . C25 . O30 . 119.7(2) yes
C21 . C25 . O30 . 119.1(2) yes
C1 . C25 . C21 . 121.17(17) yes
C1 . C25 . O130 . 116.1(10) yes
C21 . C25 . O130 . 120.8(10) yes
C19 . C26 . C15 . 122.33(16) yes
C19 . C26 . O34 . 118.76(16) yes
C15 . C26 . O34 . 118.85(15) yes
C13 . C27 . C9 . 120.63(15) yes
C13 . C27 . O38 . 120.07(14) yes
C9 . C27 . O38 . 119.12(14) yes
C7 . C28 . C3 . 120.89(15) yes
C7 . C28 . O42 . 119.52(15) yes
C3 . C28 . O42 . 119.39(14) yes
C6 . C29 . C10 . 104.13(12) yes
C6 . C29 . C46 . 109.35(12) yes
C10 . C29 . C46 . 110.85(13) yes
C6 . C29 . C52 . 111.96(13) yes
C10 . C29 . C52 . 110.21(12) yes
C46 . C29 . C52 . 110.20(12) yes
C25 . O30 . C31 . 111.87(18) yes
O30 . C31 . C32 . 107.6(2) yes
O30 . C31 . H311 . 110.1 no
C32 . C31 . H311 . 110.1 no
O30 . C31 . H312 . 109.5 no
C32 . C31 . H312 . 110.1 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . C33 . 112.8(2) yes
C31 . C32 . H321 . 108.8 no
C33 . C32 . H321 . 109.3 no
C31 . C32 . H322 . 108.5 no
C33 . C32 . H322 . 107.9 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . H331 . 109.7 no
C32 . C33 . H332 . 108.7 no
H331 . C33 . H332 . 109.5 no
C32 . C33 . H333 . 110.1 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C25 . O130 . C131 . 122.0(8) yes
O130 . C131 . C132 . 113.7(7) yes
O130 . C131 . H1311 . 107.5 no
C132 . C131 . H1311 . 107.6 no
O130 . C131 . H1312 . 110.7 no
C132 . C131 . H1312 . 107.8 no
H1311 . C131 . H1312 . 109.5 no
C131 . C132 . C133 . 109.7(8) yes
C131 . C132 . H1321 . 108.2 no
C133 . C132 . H1321 . 111.2 no
C131 . C132 . H1322 . 108.4 no
C133 . C132 . H1322 . 109.7 no
H1321 . C132 . H1322 . 109.5 no
C132 . C133 . H1331 . 107.4 no
C132 . C133 . H1332 . 109.7 no
H1331 . C133 . H1332 . 109.5 no
C132 . C133 . H1333 . 111.2 no
H1331 . C133 . H1333 . 109.5 no
H1332 . C133 . H1333 . 109.5 no
C26 . O34 . C35 . 114.1(3) yes
C26 . O34 . C135 . 114.6(7) yes
O34 . C35 . C36 . 107.1(3) yes
O34 . C35 . H351 . 111.7 no
C36 . C35 . H351 . 110.8 no
O34 . C35 . H352 . 108.5 no
C36 . C35 . H352 . 109.2 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . C37 . 108.5(3) yes
C35 . C36 . H361 . 108.2 no
C37 . C36 . H361 . 111.1 no
C35 . C36 . H362 . 109.8 no
C37 . C36 . H362 . 109.7 no
H361 . C36 . H362 . 109.5 no
C36 . C37 . H371 . 108.0 no
C36 . C37 . H372 . 109.5 no
H371 . C37 . H372 . 109.5 no
C36 . C37 . H373 . 110.9 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
O34 . C135 . C136 . 119.6(6) yes
O34 . C135 . H1351 . 104.1 no
C136 . C135 . H1351 . 105.4 no
O34 . C135 . H1352 . 109.2 no
C136 . C135 . H1352 . 108.6 no
H1351 . C135 . H1352 . 109.5 no
C135 . C136 . C137 . 113.7(5) yes
C135 . C136 . H1361 . 109.3 no
C137 . C136 . H1361 . 110.3 no
C135 . C136 . H1362 . 105.4 no
C137 . C136 . H1362 . 108.6 no
H1361 . C136 . H1362 . 109.5 no
C136 . C137 . H1371 . 108.4 no
C136 . C137 . H1372 . 109.1 no
H1371 . C137 . H1372 . 109.5 no
C136 . C137 . H1373 . 110.8 no
H1371 . C137 . H1373 . 109.5 no
H1372 . C137 . H1373 . 109.5 no
C27 . O38 . C39 . 112.89(12) yes
O38 . C39 . C40 . 108.93(14) yes
O38 . C39 . H391 . 109.6 no
C40 . C39 . H391 . 109.5 no
O38 . C39 . H392 . 109.5 no
C40 . C39 . H392 . 109.9 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . C41 . 114.21(16) yes
C39 . C40 . H401 . 108.3 no
C41 . C40 . H401 . 108.2 no
C39 . C40 . H402 . 108.3 no
C41 . C40 . H402 . 108.2 no
H401 . C40 . H402 . 109.5 no
C40 . C41 . H411 . 109.9 no
C40 . C41 . H412 . 109.3 no
H411 . C41 . H412 . 109.5 no
C40 . C41 . H413 . 109.3 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C28 . O42 . C43 . 113.95(14) yes
C28 . O42 . C143 . 110.0(2) yes
O42 . C43 . C44 . 111.4(2) yes
O42 . C43 . H431 . 108.8 no
C44 . C43 . H431 . 108.9 no
O42 . C43 . H432 . 109.3 no
C44 . C43 . H432 . 108.9 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . C45 . 108.9(3) yes
C43 . C44 . H441 . 109.5 no
C45 . C44 . H441 . 109.8 no
C43 . C44 . H442 . 109.5 no
C45 . C44 . H442 . 109.7 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . H451 . 109.3 no
C44 . C45 . H452 . 109.5 no
H451 . C45 . H452 . 109.5 no
C44 . C45 . H453 . 109.6 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
O42 . C143 . C144 . 108.0(4) yes
O42 . C143 . H1431 . 109.4 no
C144 . C143 . H1431 . 108.9 no
O42 . C143 . H1432 . 110.4 no
C144 . C143 . H1432 . 110.6 no
H1431 . C143 . H1432 . 109.5 no
C143 . C144 . C145 . 110.2(6) yes
C143 . C144 . H1441 . 110.2 no
C145 . C144 . H1441 . 108.7 no
C143 . C144 . H1442 . 108.5 no
C145 . C144 . H1442 . 109.8 no
H1441 . C144 . H1442 . 109.5 no
C144 . C145 . H1451 . 109.8 no
C144 . C145 . H1452 . 109.8 no
H1451 . C145 . H1452 . 109.5 no
C144 . C145 . H1453 . 108.8 no
H1451 . C145 . H1453 . 109.5 no
H1452 . C145 . H1453 . 109.5 no
C29 . C46 . C47 . 121.51(14) yes
C29 . C46 . C51 . 119.83(14) yes
C47 . C46 . C51 . 118.60(15) yes
C46 . C47 . C48 . 120.48(16) yes
C46 . C47 . H471 . 119.9 no
C48 . C47 . H471 . 119.6 no
C47 . C48 . C49 . 120.12(16) yes
C47 . C48 . H481 . 119.9 no
C49 . C48 . H481 . 120.0 no
C48 . C49 . C50 . 119.60(16) yes
C48 . C49 . H491 . 120.2 no
C50 . C49 . H491 . 120.2 no
C49 . C50 . C51 . 120.18(16) yes
C49 . C50 . H501 . 119.8 no
C51 . C50 . H501 . 120.0 no
C46 . C51 . C50 . 121.02(16) yes
C46 . C51 . H511 . 119.6 no
C50 . C51 . H511 . 119.4 no
C29 . C52 . C53 . 120.00(14) yes
C29 . C52 . C57 . 122.32(15) yes
C53 . C52 . C57 . 117.60(16) yes
C52 . C53 . C54 . 121.37(17) yes
C52 . C53 . H531 . 119.3 no
C54 . C53 . H531 . 119.3 no
C53 . C54 . C55 . 120.05(18) yes
C53 . C54 . H541 . 120.0 no
C55 . C54 . H541 . 119.9 no
C54 . C55 . C56 . 119.32(17) yes
C54 . C55 . H551 . 120.5 no
C56 . C55 . H551 . 120.2 no
C55 . C56 . C57 . 120.60(17) yes
C55 . C56 . H561 . 119.6 no
C57 . C56 . H561 . 119.8 no
C52 . C57 . C56 . 121.05(17) yes
C52 . C57 . H571 . 119.5 no
C56 . C57 . H571 . 119.4 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
C36 . H361 . O38 . 132 0.950 2.484 3.196(5) yes
C36 . H362 . O30 . 157 0.950 2.347 3.240(5) yes
C36 . H362 . O130 . 151 0.950 2.190 3.054(5) yes
C136 . H1362 . O901 2_556 154 0.950 2.182 3.064(5) yes

_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE C(1, X'S, U'S) UNTIL C(57) 
CONTINUE O(901, X'S, U'S, OCC) UNTIL O(904) 
EQUIVALENCE PART(1001, OCC) 
EQUIVALENCE PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) 
EQUIVALENCE PART(2002, OCC) 
EQUIVALENCE PART(3001, OCC) 
EQUIVALENCE PART(3002, 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) H   (  82,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   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,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) 
RIDE C   ( 133,X'S) H   (1331,X'S) H   (1332,X'S) H   (1333,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) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,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) 
RIDE C   ( 137,X'S) H   (1371,X'S) H   (1372,X'S) H   (1373,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) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) H   ( 413,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) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,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) 
RIDE C   ( 145,X'S) H   (1451,X'S) H   (1452,X'S) H   (1453,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,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 1.460000 , 0.005000 = O(42) TO C(43) 
DISTANCE 1.505000 , 0.005000 = C(43) TO C(44) 
DISTANCE 1.540000 , 0.005000 = C(44) TO C(45) 
ANGLE 109.000000 , 1.000000 = O(42) TO C(43) TO C(44) 
ANGLE 109.000000 , 1.000000 = C(43) TO C(44) TO C(45) 
DISTANCE 1.460000 , 0.005000 = O(42) TO C(143) 
DISTANCE 1.505000 , 0.005000 = C(143) TO C(144) 
DISTANCE 1.540000 , 0.005000 = C(144) TO C(145) 
ANGLE 109.000000 , 1.000000 = O(42) TO C(143) TO C(144) 
ANGLE 109.000000 , 1.000000 = C(143) TO C(144) TO C(145) 
U(IJ)'S  0.0, 0.010000 = C(43) TO C(143) 
U(IJ)'S  0.0, 0.010000 = C(44) TO C(144) 
U(IJ)'S  0.0, 0.001000 = C(45) TO C(145) 
SUM 0.0001 PART(1001, OCC) PART(1002, OCC) 
DISTANCE 1.350000 , 0.005000 = C(25) TO O(30) 
DISTANCE 1.460000 , 0.005000 = O(30) TO C(31) 
DISTANCE 1.505000 , 0.005000 = C(31) TO C(32) 
DISTANCE 1.540000 , 0.005000 = C(32) TO C(33) 
ANGLE 109.000000 , 1.000000 = O(30) TO C(31) TO C(32) 
ANGLE 109.000000 , 1.000000 = C(31) TO C(32) TO C(33) 
DISTANCE 1.350000 , 0.005000 = C(25) TO O(130) 
DISTANCE 1.460000 , 0.005000 = O(130) TO C(131) 
DISTANCE 1.505000 , 0.005000 = C(131) TO C(132) 
DISTANCE 1.540000 , 0.005000 = C(132) TO C(133) 
ANGLE 109.000000 , 1.000000 = O(130) TO C(131) TO C(132) 
ANGLE 109.000000 , 1.000000 = C(131) TO C(132) TO C(133) 
U(IJ)'S  0.0, 0.001000 = O(30) TO O(130) 
U(IJ)'S  0.0, 0.010000 = C(31) TO C(131) 
U(IJ)'S  0.0, 0.010000 = C(32) TO C(132) 
U(IJ)'S  0.0, 0.001000 = C(33) TO C(133) 
SUM 0.0001 PART(2001, OCC) PART(2002, OCC) 
DISTANCE 1.460000 , 0.005000 = O(34) TO C(35) 
DISTANCE 1.505000 , 0.005000 = C(35) TO C(36) 
DISTANCE 1.540000 , 0.005000 = C(36) TO C(37) 
ANGLE 109.000000 , 1.000000 = O(34) TO C(35) TO C(36) 
ANGLE 109.000000 , 1.000000 = C(35) TO C(36) TO C(37) 
DISTANCE 1.460000 , 0.005000 = O(34) TO C(135) 
DISTANCE 1.505000 , 0.005000 = C(135) TO C(136) 
DISTANCE 1.540000 , 0.005000 = C(136) TO C(137) 
ANGLE 109.000000 , 1.000000 = O(34) TO C(135) TO C(136) 
ANGLE 109.000000 , 1.000000 = C(135) TO C(136) TO C(137) 
U(IJ)'S  0.0, 0.001000 = C(35) TO C(135) 
U(IJ)'S  0.0, 0.010000 = C(36) TO C(136) 
U(IJ)'S  0.0, 0.010000 = C(37) TO C(137) 
SUM 0.0001 PART(3001, OCC) PART(3002, OCC) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13
_database_code_depnum_ccdc_archive 'CCDC 1556077'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   12.6881(2)
_cell_length_b                   19.1234(3)
_cell_length_c                   14.91023(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.0810(13)
_cell_angle_gamma                90
_cell_volume                     3612.58(9)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4


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


_cell_measurement_reflns_used    8631
_cell_measurement_theta_min      4
_cell_measurement_theta_max      75
_cell_measurement_temperature    95

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_max          0.340

_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    0.566

_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      95
_diffrn_ambient_pressure         101
_diffrn_reflns_number            20861
_reflns_number_total             7259
_diffrn_reflns_av_R_equivalents  0.027

_diffrn_reflns_theta_min         3.488
_diffrn_reflns_theta_max         75.544
_diffrn_measured_fraction_theta_max 0.969

_diffrn_reflns_theta_full        66.479
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   2.17
_oxford_diffrn_Wilson_scale      0.08

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.33
_refine_diff_density_max         0.27


_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7259
_refine_ls_number_restraints     0
_refine_ls_number_parameters     424
_oxford_refine_ls_R_factor_ref   0.0514
_refine_ls_wR_factor_ref         0.0825
_refine_ls_goodness_of_fit_ref   0.9937
_refine_ls_shift/su_max          0.0004916
_refine_ls_shift/su_mean         0.0000314

_oxford_reflns_number_all        7259
_refine_ls_R_factor_all          0.0514
_refine_ls_wR_factor_all         0.0825

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6156
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_gt          0.0764

_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: 
 727. 0.110E+04 557. 138. 
;


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 -0.04705(12) 0.47007(8) 0.14800(10) 0.0243 1.0000 Uani . . . . . .
C2 C -0.01183(13) 0.54557(8) 0.13552(10) 0.0254 1.0000 Uani . . . . . .
C3 C 0.03464(12) 0.57489(8) 0.22332(10) 0.0227 1.0000 Uani . . . . . .
C4 C -0.03031(12) 0.59082(8) 0.29289(10) 0.0237 1.0000 Uani . . . . . .
C5 C 0.01024(12) 0.60258(8) 0.37989(10) 0.0224 1.0000 Uani . . . . . .
C6 C 0.11780(12) 0.59481(8) 0.40081(10) 0.0214 1.0000 Uani . . . . . .
C7 C 0.18517(12) 0.58376(8) 0.33074(10) 0.0221 1.0000 Uani . . . . . .
C8 C 0.29916(12) 0.56435(8) 0.35281(10) 0.0239 1.0000 Uani . . . . . .
C9 C 0.29808(11) 0.51130(8) 0.42819(10) 0.0213 1.0000 Uani . . . . . .
C10 C 0.23363(11) 0.52420(8) 0.49983(10) 0.0214 1.0000 Uani . . . . . .
C11 C 0.22652(12) 0.47281(8) 0.56531(10) 0.0227 1.0000 Uani . . . . . .
C12 C 0.27070(12) 0.40740(8) 0.55375(10) 0.0238 1.0000 Uani . . . . . .
C13 C 0.32672(12) 0.39141(8) 0.47841(10) 0.0225 1.0000 Uani . . . . . .
C14 C 0.34637(12) 0.31561(8) 0.45360(10) 0.0254 1.0000 Uani . . . . . .
C15 C 0.24148(12) 0.28553(8) 0.41668(10) 0.0235 1.0000 Uani . . . . . .
C16 C 0.16749(13) 0.26098(8) 0.47456(10) 0.0271 1.0000 Uani . . . . . .
C17 C 0.06615(13) 0.24278(8) 0.44317(10) 0.0278 1.0000 Uani . . . . . .
C18 C 0.03615(13) 0.25248(8) 0.35314(10) 0.0249 1.0000 Uani . . . . . .
C19 C 0.10780(12) 0.27643(8) 0.29254(9) 0.0224 1.0000 Uani . . . . . .
C20 C 0.07387(13) 0.28819(8) 0.19402(10) 0.0240 1.0000 Uani . . . . . .
C21 C -0.00659(12) 0.34626(8) 0.17762(9) 0.0234 1.0000 Uani . . . . . .
C22 C -0.11456(13) 0.33236(9) 0.17560(10) 0.0295 1.0000 Uani . . . . . .
C23 C -0.18775(13) 0.38547(10) 0.16152(11) 0.0334 1.0000 Uani . . . . . .
C24 C -0.15408(13) 0.45374(10) 0.14840(11) 0.0305 1.0000 Uani . . . . . .
C25 C 0.02564(11) 0.41542(8) 0.16318(9) 0.0208 1.0000 Uani . . . . . .
C26 C 0.21141(12) 0.28894(7) 0.32472(10) 0.0218 1.0000 Uani . . . . . .
C27 C 0.34697(11) 0.44639(8) 0.41989(9) 0.0212 1.0000 Uani . . . . . .
C28 C 0.14305(12) 0.57803(8) 0.24241(10) 0.0221 1.0000 Uani . . . . . .
C29 C 0.16511(12) 0.59045(8) 0.49813(10) 0.0235 1.0000 Uani . . . . . .
O30 O 0.13232(8) 0.42962(5) 0.16705(6) 0.0215 1.0000 Uani . . . . . .
C31 C 0.17927(13) 0.42640(9) 0.08125(10) 0.0270 1.0000 Uani . . . . . .
C32 C 0.29741(13) 0.42474(10) 0.09886(12) 0.0347 1.0000 Uani . . . . . .
C33 C 0.35454(17) 0.41763(12) 0.01164(14) 0.0510 1.0000 Uani . . . . . .
O34 O 0.28804(8) 0.30488(5) 0.26495(7) 0.0233 1.0000 Uani . . . . . .
C35 C 0.34987(13) 0.24440(8) 0.24583(10) 0.0268 1.0000 Uani . . . . . .
C36 C 0.44328(15) 0.26661(10) 0.19544(13) 0.0389 1.0000 Uani . . . . . .
C37 C 0.51707(15) 0.20570(10) 0.17850(13) 0.0407 1.0000 Uani . . . . . .
O38 O 0.41032(8) 0.43511(6) 0.34835(6) 0.0227 1.0000 Uani . . . . . .
C39 C 0.51928(12) 0.44926(10) 0.37245(11) 0.0299 1.0000 Uani . . . . . .
C40 C 0.58192(12) 0.44415(10) 0.28966(11) 0.0305 1.0000 Uani . . . . . .
C41 C 0.55677(17) 0.50170(18) 0.22410(17) 0.0804 1.0000 Uani . . . . . .
O42 O 0.21150(8) 0.56936(6) 0.17352(7) 0.0251 1.0000 Uani . . . . . .
C43 C 0.24633(13) 0.63427(8) 0.13733(11) 0.0272 1.0000 Uani . . . . . .
C44 C 0.33512(14) 0.61898(9) 0.07675(12) 0.0346 1.0000 Uani . . . . . .
C45 C 0.37619(16) 0.68516(10) 0.03379(15) 0.0463 1.0000 Uani . . . . . .
C46 C 0.23100(13) 0.65650(9) 0.52174(11) 0.0312 1.0000 Uani . . . . . .
C47 C 0.07914(12) 0.58583(9) 0.56620(10) 0.0260 1.0000 Uani . . . . . .
H21 H -0.0709 0.5730 0.1156 0.0305 1.0000 Uiso R . . . . .
H22 H 0.0400 0.5470 0.0919 0.0305 1.0000 Uiso R . . . . .
H41 H -0.1044 0.5937 0.2805 0.0284 1.0000 Uiso R . . . . .
H51 H -0.0355 0.6160 0.4253 0.0269 1.0000 Uiso R . . . . .
H81 H 0.3384 0.6045 0.3717 0.0286 1.0000 Uiso R . . . . .
H82 H 0.3294 0.5445 0.3018 0.0286 1.0000 Uiso R . . . . .
H111 H 0.1911 0.4827 0.6184 0.0273 1.0000 Uiso R . . . . .
H121 H 0.2626 0.3725 0.5983 0.0285 1.0000 Uiso R . . . . .
H141 H 0.3711 0.2902 0.5053 0.0305 1.0000 Uiso R . . . . .
H142 H 0.3972 0.3132 0.4092 0.0305 1.0000 Uiso R . . . . .
H161 H 0.1866 0.2566 0.5368 0.0326 1.0000 Uiso R . . . . .
H171 H 0.0177 0.2238 0.4831 0.0333 1.0000 Uiso R . . . . .
H181 H -0.0344 0.2426 0.3325 0.0299 1.0000 Uiso R . . . . .
H201 H 0.1348 0.2995 0.1627 0.0288 1.0000 Uiso R . . . . .
H202 H 0.0440 0.2459 0.1708 0.0288 1.0000 Uiso R . . . . .
H221 H -0.1382 0.2858 0.1840 0.0355 1.0000 Uiso R . . . . .
H231 H -0.2611 0.3753 0.1608 0.0401 1.0000 Uiso R . . . . .
H241 H -0.2049 0.4899 0.1396 0.0366 1.0000 Uiso R . . . . .
H311 H 0.1596 0.4664 0.0465 0.0325 1.0000 Uiso R . . . . .
H312 H 0.1565 0.3854 0.0500 0.0325 1.0000 Uiso R . . . . .
H321 H 0.3193 0.4669 0.1281 0.0417 1.0000 Uiso R . . . . .
H322 H 0.3154 0.3861 0.1366 0.0417 1.0000 Uiso R . . . . .
H331 H 0.4286 0.4167 0.0249 0.0613 1.0000 Uiso R . . . . .
H332 H 0.3372 0.4563 -0.0264 0.0613 1.0000 Uiso R . . . . .
H333 H 0.3333 0.3755 -0.0178 0.0613 1.0000 Uiso R . . . . .
H351 H 0.3734 0.2225 0.3005 0.0322 1.0000 Uiso R . . . . .
H352 H 0.3082 0.2124 0.2104 0.0322 1.0000 Uiso R . . . . .
H361 H 0.4813 0.3013 0.2294 0.0467 1.0000 Uiso R . . . . .
H362 H 0.4189 0.2858 0.1393 0.0467 1.0000 Uiso R . . . . .
H371 H 0.5751 0.2219 0.1465 0.0489 1.0000 Uiso R . . . . .
H372 H 0.5423 0.1864 0.2343 0.0489 1.0000 Uiso R . . . . .
H373 H 0.4799 0.1709 0.1441 0.0489 1.0000 Uiso R . . . . .
H391 H 0.5260 0.4950 0.3970 0.0359 1.0000 Uiso R . . . . .
H392 H 0.5450 0.4161 0.4157 0.0359 1.0000 Uiso R . . . . .
H401 H 0.6549 0.4463 0.3073 0.0366 1.0000 Uiso R . . . . .
H402 H 0.5667 0.4006 0.2611 0.0366 1.0000 Uiso R . . . . .
H411 H 0.5981 0.4962 0.1733 0.0965 1.0000 Uiso R . . . . .
H412 H 0.5723 0.5455 0.2518 0.0965 1.0000 Uiso R . . . . .
H413 H 0.4840 0.4999 0.2056 0.0965 1.0000 Uiso R . . . . .
H431 H 0.2707 0.6643 0.1847 0.0326 1.0000 Uiso R . . . . .
H432 H 0.1896 0.6561 0.1038 0.0326 1.0000 Uiso R . . . . .
H441 H 0.3913 0.5975 0.1112 0.0416 1.0000 Uiso R . . . . .
H442 H 0.3101 0.5880 0.0306 0.0416 1.0000 Uiso R . . . . .
H451 H 0.4318 0.6735 -0.0037 0.0556 1.0000 Uiso R . . . . .
H452 H 0.4018 0.7164 0.0794 0.0556 1.0000 Uiso R . . . . .
H453 H 0.3206 0.7069 -0.0012 0.0556 1.0000 Uiso R . . . . .
H461 H 0.2596 0.6531 0.5818 0.0375 1.0000 Uiso R . . . . .
H462 H 0.1871 0.6967 0.5160 0.0375 1.0000 Uiso R . . . . .
H463 H 0.2868 0.6603 0.4820 0.0375 1.0000 Uiso R . . . . .
H471 H 0.1111 0.5832 0.6252 0.0312 1.0000 Uiso R . . . . .
H472 H 0.0355 0.6262 0.5612 0.0312 1.0000 Uiso R . . . . .
H473 H 0.0375 0.5452 0.5544 0.0312 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.72(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 . 1.526(2) yes
C1 . C24 . 1.394(2) yes
C1 . C25 . 1.404(2) yes
C2 . C3 . 1.514(2) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . C4 . 1.393(2) yes
C3 . C28 . 1.391(2) yes
C4 . C5 . 1.388(2) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.391(2) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.401(2) yes
C6 . C29 . 1.543(2) yes
C7 . C8 . 1.512(2) yes
C7 . C28 . 1.399(2) yes
C8 . C9 . 1.515(2) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C9 . C10 . 1.402(2) yes
C9 . C27 . 1.396(2) yes
C10 . C11 . 1.392(2) yes
C10 . C29 . 1.536(2) yes
C11 . C12 . 1.385(2) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.395(2) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.520(2) yes
C13 . C27 . 1.399(2) yes
C14 . C15 . 1.525(2) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C15 . C16 . 1.391(2) yes
C15 . C26 . 1.405(2) yes
C16 . C17 . 1.389(2) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.388(2) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.393(2) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.5250(19) yes
C19 . C26 . 1.396(2) yes
C20 . C21 . 1.519(2) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.394(2) yes
C21 . C25 . 1.404(2) yes
C22 . C23 . 1.385(2) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.391(3) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . O30 . 1.3787(17) yes
C26 . O34 . 1.3877(17) yes
C27 . O38 . 1.3866(17) yes
C28 . O42 . 1.3902(17) yes
C29 . C46 . 1.545(2) yes
C29 . C47 . 1.532(2) yes
O30 . C31 . 1.4413(17) yes
C31 . C32 . 1.508(2) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . C33 . 1.528(2) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
O34 . C35 . 1.4347(18) yes
C35 . C36 . 1.498(2) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . C37 . 1.524(2) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
O38 . C39 . 1.4353(18) yes
C39 . C40 . 1.507(2) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . C41 . 1.495(3) yes
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
O42 . C43 . 1.4327(18) yes
C43 . C44 . 1.510(2) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . C45 . 1.523(2) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C47 . H473 . 0.950 no
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 . 120.29(14) yes
C2 . C1 . C25 . 122.00(14) yes
C24 . C1 . C25 . 117.65(15) yes
C1 . C2 . C3 . 110.36(12) yes
C1 . C2 . H21 . 109.3 no
C3 . C2 . H21 . 109.3 no
C1 . C2 . H22 . 109.3 no
C3 . C2 . H22 . 109.3 no
H21 . C2 . H22 . 109.5 no
C2 . C3 . C4 . 120.42(14) yes
C2 . C3 . C28 . 121.85(14) yes
C4 . C3 . C28 . 117.15(14) yes
C3 . C4 . C5 . 121.81(14) yes
C3 . C4 . H41 . 119.1 no
C5 . C4 . H41 . 119.1 no
C4 . C5 . C6 . 120.13(14) yes
C4 . C5 . H51 . 119.9 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C7 . 118.64(14) yes
C5 . C6 . C29 . 122.96(13) yes
C7 . C6 . C29 . 118.11(13) yes
C6 . C7 . C8 . 119.31(13) yes
C6 . C7 . C28 . 119.76(14) yes
C8 . C7 . C28 . 119.88(13) yes
C7 . C8 . C9 . 106.21(12) yes
C7 . C8 . H81 . 110.3 no
C9 . C8 . H81 . 110.3 no
C7 . C8 . H82 . 110.3 no
C9 . C8 . H82 . 110.3 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C10 . 118.46(14) yes
C8 . C9 . C27 . 120.52(13) yes
C10 . C9 . C27 . 120.28(14) yes
C9 . C10 . C11 . 118.22(14) yes
C9 . C10 . C29 . 119.04(13) yes
C11 . C10 . C29 . 122.42(13) yes
C10 . C11 . C12 . 120.56(14) yes
C10 . C11 . H111 . 119.7 no
C12 . C11 . H111 . 119.7 no
C11 . C12 . C13 . 121.68(14) yes
C11 . C12 . H121 . 119.2 no
C13 . C12 . H121 . 119.2 no
C12 . C13 . C14 . 120.16(14) yes
C12 . C13 . C27 . 117.14(14) yes
C14 . C13 . C27 . 121.79(13) yes
C13 . C14 . C15 . 107.23(12) yes
C13 . C14 . H141 . 110.0 no
C15 . C14 . H141 . 110.0 no
C13 . C14 . H142 . 110.0 no
C15 . C14 . H142 . 110.0 no
H141 . C14 . H142 . 109.5 no
C14 . C15 . C16 . 120.56(13) yes
C14 . C15 . C26 . 121.38(13) yes
C16 . C15 . C26 . 117.67(14) yes
C15 . C16 . C17 . 121.28(14) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 119.4 no
C16 . C17 . C18 . 119.55(14) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 120.2 no
C17 . C18 . C19 . 121.10(15) yes
C17 . C18 . H181 . 119.5 no
C19 . C18 . H181 . 119.4 no
C18 . C19 . C20 . 120.86(14) yes
C18 . C19 . C26 . 117.96(14) yes
C20 . C19 . C26 . 121.18(13) yes
C19 . C20 . C21 . 114.54(12) yes
C19 . C20 . H201 . 108.2 no
C21 . C20 . H201 . 108.2 no
C19 . C20 . H202 . 108.2 no
C21 . C20 . H202 . 108.2 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 121.00(15) yes
C20 . C21 . C25 . 120.96(14) yes
C22 . C21 . C25 . 118.04(15) yes
C21 . C22 . C23 . 120.90(16) yes
C21 . C22 . H221 . 119.5 no
C23 . C22 . H221 . 119.6 no
C22 . C23 . C24 . 120.09(16) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 120.0 no
C1 . C24 . C23 . 121.18(16) yes
C1 . C24 . H241 . 119.4 no
C23 . C24 . H241 . 119.4 no
C1 . C25 . C21 . 122.11(14) yes
C1 . C25 . O30 . 119.67(13) yes
C21 . C25 . O30 . 118.19(13) yes
C15 . C26 . C19 . 121.94(14) yes
C15 . C26 . O34 . 118.30(14) yes
C19 . C26 . O34 . 119.76(13) yes
C13 . C27 . C9 . 121.03(13) yes
C13 . C27 . O38 . 119.77(14) yes
C9 . C27 . O38 . 119.03(13) yes
C7 . C28 . C3 . 121.31(14) yes
C7 . C28 . O42 . 118.87(13) yes
C3 . C28 . O42 . 119.60(13) yes
C6 . C29 . C10 . 104.56(12) yes
C6 . C29 . C46 . 110.40(13) yes
C10 . C29 . C46 . 111.82(13) yes
C6 . C29 . C47 . 111.81(12) yes
C10 . C29 . C47 . 111.35(13) yes
C46 . C29 . C47 . 106.98(13) yes
C25 . O30 . C31 . 113.96(11) yes
O30 . C31 . C32 . 107.50(13) yes
O30 . C31 . H311 . 110.0 no
C32 . C31 . H311 . 110.0 no
O30 . C31 . H312 . 110.0 no
C32 . C31 . H312 . 110.0 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . C33 . 111.47(16) yes
C31 . C32 . H321 . 109.0 no
C33 . C32 . H321 . 109.0 no
C31 . C32 . H322 . 109.0 no
C33 . C32 . H322 . 109.0 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . H331 . 109.5 no
C32 . C33 . H332 . 109.5 no
H331 . C33 . H332 . 109.5 no
C32 . C33 . H333 . 109.5 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C26 . O34 . C35 . 111.11(11) yes
O34 . C35 . C36 . 109.07(13) yes
O34 . C35 . H351 . 109.6 no
C36 . C35 . H351 . 109.6 no
O34 . C35 . H352 . 109.6 no
C36 . C35 . H352 . 109.6 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . C37 . 112.08(15) yes
C35 . C36 . H361 . 108.8 no
C37 . C36 . H361 . 108.8 no
C35 . C36 . H362 . 108.8 no
C37 . C36 . H362 . 108.8 no
H361 . C36 . H362 . 109.5 no
C36 . C37 . H371 . 109.5 no
C36 . C37 . H372 . 109.5 no
H371 . C37 . H372 . 109.5 no
C36 . C37 . H373 . 109.5 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C27 . O38 . C39 . 111.62(11) yes
O38 . C39 . C40 . 109.03(12) yes
O38 . C39 . H391 . 109.6 no
C40 . C39 . H391 . 109.6 no
O38 . C39 . H392 . 109.6 no
C40 . C39 . H392 . 109.6 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . C41 . 112.61(16) yes
C39 . C40 . H401 . 108.7 no
C41 . C40 . H401 . 108.7 no
C39 . C40 . H402 . 108.7 no
C41 . C40 . H402 . 108.7 no
H401 . C40 . H402 . 109.5 no
C40 . C41 . H411 . 109.5 no
C40 . C41 . H412 . 109.5 no
H411 . C41 . H412 . 109.5 no
C40 . C41 . H413 . 109.5 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C28 . O42 . C43 . 113.12(11) yes
O42 . C43 . C44 . 108.22(13) yes
O42 . C43 . H431 . 109.8 no
C44 . C43 . H431 . 109.8 no
O42 . C43 . H432 . 109.8 no
C44 . C43 . H432 . 109.8 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . C45 . 111.95(14) yes
C43 . C44 . H441 . 108.9 no
C45 . C44 . H441 . 108.9 no
C43 . C44 . H442 . 108.8 no
C45 . C44 . H442 . 108.8 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . H451 . 109.5 no
C44 . C45 . H452 . 109.5 no
H451 . C45 . H452 . 109.5 no
C44 . C45 . H453 . 109.5 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C29 . C46 . H461 . 109.5 no
C29 . C46 . H462 . 109.5 no
H461 . C46 . H462 . 109.5 no
C29 . C46 . H463 . 109.5 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C29 . C47 . H471 . 109.5 no
C29 . C47 . H472 . 109.5 no
H471 . C47 . H472 . 109.5 no
C29 . C47 . H473 . 109.5 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 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
C32 . H321 . O42 . 130 0.950 2.504 3.195(2) yes
C32 . H322 . O34 . 154 0.950 2.503 3.381(2) yes


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
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) H   (  82,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   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,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) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) H   ( 413,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) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) H   ( 463,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16
_database_code_depnum_ccdc_archive 'CCDC 1556076'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   11.4179(5)
_cell_length_b                   11.8579(5)
_cell_length_c                   23.5940(10)
_cell_angle_alpha                77.2299(19)
_cell_angle_beta                 79.1729(18)
_cell_angle_gamma                72.4389(18)
_cell_volume                     2944.9(2)

_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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2


_chemical_formula_sum            'C67 H70 O6'
_chemical_formula_moiety         'C66 H64 O4, C H4 O, H2 O '
_chemical_compound_source        ?
_chemical_formula_weight         971.29


_cell_measurement_reflns_used    9804
_cell_measurement_theta_min      4
_cell_measurement_theta_max      69
_cell_measurement_temperature    180

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.170
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_max          0.470

_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040.000
_exptl_absorpt_coefficient_mu    0.536

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.91
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

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

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            10794
_reflns_number_total             10794
_diffrn_reflns_av_R_equivalents  0.033

_diffrn_reflns_theta_min         3.875
_diffrn_reflns_theta_max         68.516
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        67.146
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -13
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   4.00
_oxford_diffrn_Wilson_scale      66.33

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.50
_refine_diff_density_max         0.49

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         10721
_refine_ls_number_restraints     129
_refine_ls_number_parameters     768
_oxford_refine_ls_R_factor_ref   0.0861
_refine_ls_wR_factor_ref         0.2127
_refine_ls_goodness_of_fit_ref   1.0105
_refine_ls_shift/su_max          0.0023322
_refine_ls_shift/su_mean         0.0001880

_oxford_reflns_number_all        10794
_refine_ls_R_factor_all          0.0867
_refine_ls_wR_factor_all         0.2130

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9474
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_gt          0.2057

_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: 
 8.62 12.9 5.73 1.34 
;


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 0.5762(2) 0.0026(2) 0.27606(10) 0.0475 1.0000 Uani . . . . . .
C2 C 0.5453(2) 0.0036(2) 0.21595(11) 0.0514 1.0000 Uani . . . . . .
C3 C 0.5758(2) 0.1132(2) 0.17583(10) 0.0463 1.0000 Uani . . . . . .
C4 C 0.4951(2) 0.2272(2) 0.17786(10) 0.0512 1.0000 Uani . . . . . .
C5 C 0.5323(2) 0.3308(2) 0.15459(10) 0.0518 1.0000 Uani . . . . . .
C6 C 0.6552(2) 0.3224(2) 0.13028(10) 0.0486 1.0000 Uani . . . . . .
C7 C 0.7351(2) 0.2101(2) 0.12388(9) 0.0472 1.0000 Uani . . . . . .
C8 C 0.8704(2) 0.2011(2) 0.10144(10) 0.0526 1.0000 Uani . . . . . .
C9 C 0.9097(2) 0.2784(2) 0.13284(10) 0.0501 1.0000 Uani . . . . . .
C10 C 0.8332(2) 0.3918(2) 0.13800(10) 0.0531 1.0000 Uani . . . . . .
C11 C 0.8671(3) 0.4620(3) 0.16874(11) 0.0584 1.0000 Uani . . . . . .
C12 C 0.9667(3) 0.4131(3) 0.20038(11) 0.0597 1.0000 Uani . . . . . .
C13 C 1.0378(2) 0.2952(3) 0.20096(10) 0.0562 1.0000 Uani . . . . . .
C14 C 1.1203(2) 0.2322(3) 0.24870(10) 0.0595 1.0000 Uani . . . . . .
C15 C 1.0341(2) 0.1886(2) 0.30154(10) 0.0503 1.0000 Uani . . . . . .
C16 C 0.9593(2) 0.2674(2) 0.33763(10) 0.0498 1.0000 Uani . . . . . .
C17 C 0.8600(2) 0.2404(2) 0.37618(10) 0.0470 1.0000 Uani . . . . . .
C18 C 0.8296(2) 0.1350(2) 0.37774(9) 0.0436 1.0000 Uani . . . . . .
C19 C 0.90903(19) 0.0503(2) 0.34526(9) 0.0417 1.0000 Uani . . . . . .
C20 C 0.8722(2) -0.0608(2) 0.34475(10) 0.0451 1.0000 Uani . . . . . .
C21 C 0.7372(2) -0.02089(19) 0.33569(9) 0.0422 1.0000 Uani . . . . . .
C22 C 0.65562(19) 0.0603(2) 0.36903(9) 0.0427 1.0000 Uani . . . . . .
C23 C 0.5315(2) 0.1012(2) 0.36010(10) 0.0480 1.0000 Uani . . . . . .
C24 C 0.4938(2) 0.0743(2) 0.31347(11) 0.0499 1.0000 Uani . . . . . .
C25 C 0.6961(2) -0.0523(2) 0.29086(10) 0.0443 1.0000 Uani . . . . . .
C26 C 1.0126(2) 0.0763(2) 0.30926(9) 0.0473 1.0000 Uani . . . . . .
C27 C 1.0142(2) 0.2320(3) 0.16270(10) 0.0534 1.0000 Uani . . . . . .
C28 C 0.6946(2) 0.1070(2) 0.14455(10) 0.0487 1.0000 Uani . . . . . .
C29 C 0.7097(2) 0.4320(2) 0.11116(11) 0.0527 1.0000 Uani . . . . . .
C30 C 0.70974(19) 0.1048(2) 0.41277(9) 0.0421 1.0000 Uani . . . . . .
O31 O 0.77854(15) -0.13307(14) 0.25833(7) 0.0504 1.0000 Uani D . . . . .
C32 C 0.7525(5) -0.2496(3) 0.27092(17) 0.0634 0.742(6) Uani D U P 1 1 .
C33 C 0.7803(5) -0.3158(4) 0.33132(19) 0.0862 0.742(6) Uani D U P 1 1 .
C34 C 0.7372(8) -0.4299(5) 0.3457(3) 0.1083 0.742(6) Uani D U P 1 1 .
C132 C 0.8093(9) -0.2577(5) 0.2872(5) 0.0617 0.258(6) Uani D U P 1 2 .
C133 C 0.6983(11) -0.3042(10) 0.2925(7) 0.0878 0.258(6) Uani D U P 1 2 .
C134 C 0.736(2) -0.4392(11) 0.3181(10) 0.1217 0.258(6) Uani D U P 1 2 .
O35 O 1.09134(14) -0.00992(17) 0.27792(7) 0.0548 1.0000 Uani D U . . . .
C36 C 1.1649(4) -0.1191(4) 0.3138(2) 0.0567 0.491(7) Uani D U P 2 1 .
C37 C 1.2827(4) -0.0988(5) 0.3243(2) 0.0640 0.491(7) Uani D U P 2 1 .
C38 C 1.3626(5) -0.2078(4) 0.3606(2) 0.0717 0.491(7) Uani D U P 2 1 .
C136 C 1.2097(4) -0.0590(5) 0.2986(2) 0.0654 0.509(7) Uani D U P 2 2 .
C137 C 1.1978(5) -0.1620(5) 0.3472(3) 0.0733 0.509(7) Uani D U P 2 2 .
C138 C 1.3200(5) -0.2235(4) 0.3730(2) 0.0966 0.509(7) Uani D U P 2 2 .
O39 O 1.08807(15) 0.11640(18) 0.15883(7) 0.0599 1.0000 Uani D . . . . .
C40 C 1.1691(3) 0.1006(4) 0.10396(12) 0.0650 0.823(6) Uani D U P 4 1 .
C41 C 1.2922(3) 0.1184(4) 0.10693(14) 0.0694 0.823(6) Uani D U P 4 1 .
C42 C 1.3764(3) 0.1073(5) 0.04825(15) 0.0864 0.823(6) Uani D U P 4 1 .
C140 C 1.2162(7) 0.1163(17) 0.1366(4) 0.0660 0.177(6) Uani D U P 4 2 .
C141 C 1.2395(9) 0.1129(19) 0.0721(5) 0.0709 0.177(6) Uani D U P 4 2 .
C142 C 1.3701(3) 0.1287(5) 0.04910(15) 0.0758 0.177(6) Uani D U P 4 2 .
O43 O 0.77471(16) -0.00329(16) 0.13662(7) 0.0561 1.0000 Uani D U . . . .
C44 C 0.7473(5) -0.0556(5) 0.0921(2) 0.0685 0.640(8) Uani D U P 3 1 .
C45 C 0.8405(5) -0.1754(5) 0.0870(3) 0.0907 0.640(8) Uani D U P 3 1 .
C46 C 0.9710(6) -0.1623(8) 0.0609(3) 0.1110 0.640(8) Uani D U P 3 1 .
C144 C 0.7866(9) -0.0117(8) 0.0745(2) 0.0667 0.360(8) Uani D U P 3 2 .
C145 C 0.8960(9) -0.1161(8) 0.0618(4) 0.0878 0.360(8) Uani D U P 3 2 .
C146 C 0.8751(16) -0.2340(10) 0.0991(7) 0.1151 0.360(8) Uani D U P 3 2 .
C47 C 0.7367(2) 0.4595(2) 0.04377(11) 0.0569 1.0000 Uani . . . . . .
C48 C 0.8273(3) 0.5175(3) 0.01669(13) 0.0663 1.0000 Uani . . . . . .
C49 C 0.8458(3) 0.5509(3) -0.04337(14) 0.0799 1.0000 Uani . . . . . .
C50 C 0.7762(3) 0.5253(4) -0.07720(14) 0.0875 1.0000 Uani . . . . . .
C51 C 0.6881(3) 0.4640(4) -0.05175(14) 0.0861 1.0000 Uani . . . . . .
C52 C 0.6676(3) 0.4332(3) 0.00838(12) 0.0658 1.0000 Uani . . . . . .
C53 C 0.6200(3) 0.5430(3) 0.13436(13) 0.0623 1.0000 Uani . . . . . .
C54 C 0.5686(3) 0.6485(3) 0.09741(18) 0.0773 1.0000 Uani . . . . . .
C55 C 0.4862(4) 0.7457(3) 0.1212(2) 0.1015 1.0000 Uani . . . . . .
C56 C 0.4524(4) 0.7401(4) 0.1795(3) 0.1074 1.0000 Uani . . . . . .
C57 C 0.5009(4) 0.6352(4) 0.2165(2) 0.0966 1.0000 Uani . . . . . .
C58 C 0.5838(3) 0.5379(3) 0.19490(15) 0.0735 1.0000 Uani . . . . . .
C59 C 0.74645(19) 0.0047(2) 0.46594(9) 0.0416 1.0000 Uani . . . . . .
C60 C 0.8299(2) 0.0130(2) 0.49999(10) 0.0471 1.0000 Uani . . . . . .
C61 C 0.8622(2) -0.0740(2) 0.54855(10) 0.0535 1.0000 Uani . . . . . .
C62 C 0.8120(2) -0.1705(2) 0.56366(11) 0.0559 1.0000 Uani . . . . . .
C63 C 0.7299(2) -0.1800(2) 0.53001(11) 0.0559 1.0000 Uani . . . . . .
C64 C 0.6960(2) -0.0914(2) 0.48200(10) 0.0476 1.0000 Uani . . . . . .
C65 C 0.6162(2) 0.2159(2) 0.43315(11) 0.0484 1.0000 Uani . . . . . .
C66 C 0.5755(2) 0.3194(2) 0.39210(14) 0.0618 1.0000 Uani . . . . . .
C67 C 0.4885(3) 0.4194(3) 0.40890(18) 0.0744 1.0000 Uani . . . . . .
C68 C 0.4398(3) 0.4202(3) 0.46675(19) 0.0780 1.0000 Uani . . . . . .
C69 C 0.4785(3) 0.3203(3) 0.50780(16) 0.0715 1.0000 Uani . . . . . .
C70 C 0.5662(2) 0.2183(2) 0.49128(12) 0.0556 1.0000 Uani . . . . . .
O901 O 1.0187(2) -0.1118(3) 0.19088(11) 0.0937 1.0000 Uani . . . . . .
O902 O 1.1156(5) -0.3293(5) 0.23765(18) 0.1874 1.0000 Uani D . . . . .
C903 C 1.1821(6) -0.3759(6) 0.1870(3) 0.1609 1.0000 Uani D . . . . .
H21 H 0.5918 -0.0660 0.2006 0.0625 1.0000 Uiso R . . . . .
H22 H 0.4591 0.0105 0.2182 0.0624 1.0000 Uiso R . . . . .
H41 H 0.4128 0.2376 0.1948 0.0614 1.0000 Uiso R . . . . .
H51 H 0.4755 0.4064 0.1553 0.0614 1.0000 Uiso R . . . . .
H81 H 0.9191 0.1201 0.1093 0.0619 1.0000 Uiso R . . . . .
H82 H 0.8764 0.2324 0.0595 0.0625 1.0000 Uiso R . . . . .
H111 H 0.8211 0.5426 0.1684 0.0705 1.0000 Uiso R . . . . .
H121 H 0.9864 0.4613 0.2224 0.0706 1.0000 Uiso R . . . . .
H141 H 1.1561 0.2903 0.2581 0.0715 1.0000 Uiso R . . . . .
H142 H 1.1878 0.1641 0.2375 0.0711 1.0000 Uiso R . . . . .
H161 H 0.9765 0.3401 0.3353 0.0603 1.0000 Uiso R . . . . .
H171 H 0.8140 0.2944 0.4001 0.0568 1.0000 Uiso R . . . . .
H201 H 0.8825 -0.1160 0.3826 0.0527 1.0000 Uiso R . . . . .
H202 H 0.9230 -0.0995 0.3141 0.0557 1.0000 Uiso R . . . . .
H231 H 0.4728 0.1474 0.3860 0.0571 1.0000 Uiso R . . . . .
H241 H 0.4105 0.1078 0.3068 0.0582 1.0000 Uiso R . . . . .
H321 H 0.8079 -0.2958 0.2427 0.0761 0.742(6) Uiso R . P 1 1 .
H322 H 0.6670 -0.2395 0.2664 0.0760 0.742(6) Uiso R . P 1 1 .
H331 H 0.8714 -0.3394 0.3310 0.1046 0.742(6) Uiso R . P 1 1 .
H332 H 0.7407 -0.2669 0.3620 0.1039 0.742(6) Uiso R . P 1 1 .
H343 H 0.7571 -0.4719 0.3850 0.1618 0.742(6) Uiso R . P 1 1 .
H342 H 0.7859 -0.4823 0.3176 0.1624 0.742(6) Uiso R . P 1 1 .
H341 H 0.6496 -0.4110 0.3437 0.1624 0.742(6) Uiso R . P 1 1 .
H1321 H 0.8315 -0.2631 0.3259 0.0772 0.258(6) Uiso R . P 1 2 .
H1322 H 0.8790 -0.3045 0.2641 0.0772 0.258(6) Uiso R . P 1 2 .
H1331 H 0.6294 -0.2616 0.3175 0.1090 0.258(6) Uiso R . P 1 2 .
H1332 H 0.6743 -0.2929 0.2537 0.1091 0.258(6) Uiso R . P 1 2 .
H1343 H 0.6691 -0.4739 0.3194 0.1851 0.258(6) Uiso R . P 1 2 .
H1342 H 0.7560 -0.4495 0.3574 0.1852 0.258(6) Uiso R . P 1 2 .
H1341 H 0.8085 -0.4795 0.2940 0.1850 0.258(6) Uiso R . P 1 2 .
H361 H 1.1189 -0.1428 0.3517 0.0713 0.491(7) Uiso R . P 2 1 .
H362 H 1.1899 -0.1861 0.2927 0.0713 0.491(7) Uiso R . P 2 1 .
H371 H 1.2604 -0.0312 0.3455 0.0795 0.491(7) Uiso R . P 2 1 .
H372 H 1.3323 -0.0806 0.2863 0.0800 0.491(7) Uiso R . P 2 1 .
H381 H 1.4381 -0.1894 0.3636 0.1089 0.491(7) Uiso R . P 2 1 .
H382 H 1.3159 -0.2209 0.3996 0.1093 0.491(7) Uiso R . P 2 1 .
H383 H 1.3807 -0.2760 0.3422 0.1087 0.491(7) Uiso R . P 2 1 .
H1361 H 1.2356 0.0006 0.3124 0.0758 0.509(7) Uiso R . P 2 2 .
H1362 H 1.2718 -0.0919 0.2668 0.0762 0.509(7) Uiso R . P 2 2 .
H1371 H 1.1358 -0.1310 0.3782 0.0857 0.509(7) Uiso R . P 2 2 .
H1372 H 1.1744 -0.2212 0.3325 0.0860 0.509(7) Uiso R . P 2 2 .
H1383 H 1.3072 -0.2885 0.4042 0.1466 0.509(7) Uiso R . P 2 2 .
H1382 H 1.3423 -0.1648 0.3882 0.1468 0.509(7) Uiso R . P 2 2 .
H1381 H 1.3831 -0.2527 0.3426 0.1467 0.509(7) Uiso R . P 2 2 .
H442 H 0.7476 0.0017 0.0549 0.0827 0.640(8) Uiso R . P 3 1 .
H441 H 0.6624 -0.0652 0.1033 0.0826 0.640(8) Uiso R . P 3 1 .
H451 H 0.8430 -0.2261 0.1259 0.1099 0.640(8) Uiso R . P 3 1 .
H452 H 0.8154 -0.2133 0.0600 0.1100 0.640(8) Uiso R . P 3 1 .
H462 H 1.0264 -0.2423 0.0561 0.1677 0.640(8) Uiso R . P 3 1 .
H461 H 1.0047 -0.1313 0.0870 0.1681 0.640(8) Uiso R . P 3 1 .
H463 H 0.9686 -0.1106 0.0227 0.1678 0.640(8) Uiso R . P 3 1 .
H1441 H 0.7987 0.0632 0.0508 0.0812 0.360(8) Uiso R . P 3 2 .
H1442 H 0.7093 -0.0201 0.0662 0.0808 0.360(8) Uiso R . P 3 2 .
H1452 H 0.9707 -0.1040 0.0708 0.1042 0.360(8) Uiso R . P 3 2 .
H1451 H 0.9067 -0.1219 0.0205 0.1039 0.360(8) Uiso R . P 3 2 .
H1461 H 0.9495 -0.2983 0.0928 0.1739 0.360(8) Uiso R . P 3 2 .
H1462 H 0.8591 -0.2271 0.1400 0.1740 0.360(8) Uiso R . P 3 2 .
H1463 H 0.8068 -0.2521 0.0885 0.1740 0.360(8) Uiso R . P 3 2 .
H481 H 0.8791 0.5333 0.0395 0.0783 1.0000 Uiso R . . . . .
H491 H 0.9070 0.5899 -0.0611 0.0951 1.0000 Uiso R . . . . .
H501 H 0.7899 0.5468 -0.1179 0.1049 1.0000 Uiso R . . . . .
H511 H 0.6426 0.4419 -0.0754 0.1036 1.0000 Uiso R . . . . .
H521 H 0.6073 0.3916 0.0264 0.0786 1.0000 Uiso R . . . . .
H541 H 0.5895 0.6536 0.0569 0.0918 1.0000 Uiso R . . . . .
H551 H 0.4529 0.8184 0.0950 0.1199 1.0000 Uiso R . . . . .
H561 H 0.3940 0.8066 0.1940 0.1296 1.0000 Uiso R . . . . .
H571 H 0.4743 0.6304 0.2574 0.1178 1.0000 Uiso R . . . . .
H581 H 0.6163 0.4646 0.2208 0.0874 1.0000 Uiso R . . . . .
H601 H 0.8615 0.0820 0.4905 0.0567 1.0000 Uiso R . . . . .
H611 H 0.9203 -0.0674 0.5700 0.0638 1.0000 Uiso R . . . . .
H621 H 0.8342 -0.2299 0.5981 0.0680 1.0000 Uiso R . . . . .
H631 H 0.6933 -0.2439 0.5411 0.0665 1.0000 Uiso R . . . . .
H641 H 0.6354 -0.0949 0.4609 0.0560 1.0000 Uiso R . . . . .
H661 H 0.6073 0.3209 0.3536 0.0751 1.0000 Uiso R . . . . .
H671 H 0.4639 0.4880 0.3795 0.0884 1.0000 Uiso R . . . . .
H681 H 0.3813 0.4889 0.4780 0.0936 1.0000 Uiso R . . . . .
H691 H 0.4459 0.3184 0.5478 0.0848 1.0000 Uiso R . . . . .
H701 H 0.5903 0.1499 0.5209 0.0664 1.0000 Uiso R . . . . .
H401 H 1.1851 0.0145 0.0996 0.0797 0.823(6) Uiso R . P 4 1 .
H402 H 1.1319 0.1610 0.0716 0.0802 0.823(6) Uiso R . P 4 1 .
H411 H 1.3339 0.0560 0.1368 0.0834 0.823(6) Uiso R . P 4 1 .
H412 H 1.2766 0.1985 0.1175 0.0847 0.823(6) Uiso R . P 4 1 .
H422 H 1.4538 0.1232 0.0517 0.1299 0.823(6) Uiso R . P 4 1 .
H421 H 1.3953 0.0272 0.0394 0.1299 0.823(6) Uiso R . P 4 1 .
H423 H 1.3389 0.1639 0.0166 0.1297 0.823(6) Uiso R . P 4 1 .
H1401 H 1.2317 0.1884 0.1429 0.0729 0.177(6) Uiso R . P 4 2 .
H1402 H 1.2730 0.0456 0.1559 0.0730 0.177(6) Uiso R . P 4 2 .
H1412 H 1.2342 0.0373 0.0648 0.0781 0.177(6) Uiso R . P 4 2 .
H1411 H 1.1788 0.1791 0.0525 0.0779 0.177(6) Uiso R . P 4 2 .
H1423 H 1.4003 0.0946 0.0138 0.1110 0.177(6) Uiso R . P 4 2 .
H1422 H 1.4247 0.0859 0.0780 0.1111 0.177(6) Uiso R . P 4 2 .
H1421 H 1.3685 0.2120 0.0406 0.1110 0.177(6) Uiso R . P 4 2 .
H9011 H 1.0426 -0.0528 0.1959 0.1416 1.0000 Uiso R . . . . .
H9012 H 0.9394 -0.0924 0.2003 0.1411 1.0000 Uiso R . . . . .
H9021 H 1.0761 -0.2550 0.2264 0.2812 1.0000 Uiso R . . . . .
H9031 H 1.2336 -0.4544 0.1985 0.1908 1.0000 Uiso R . . . . .
H9032 H 1.2318 -0.3254 0.1654 0.1908 1.0000 Uiso R . . . . .
H9033 H 1.1253 -0.3797 0.1632 0.1908 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.15906(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 . 1.521(3) yes
C1 . C24 . 1.387(4) yes
C1 . C25 . 1.400(3) yes
C2 . C3 . 1.521(3) yes
C2 . H21 . 0.943 no
C2 . H22 . 0.955 no
C3 . C4 . 1.391(4) yes
C3 . C28 . 1.406(3) yes
C4 . C5 . 1.386(3) yes
C4 . H41 . 0.932 no
C5 . C6 . 1.395(3) yes
C5 . H51 . 0.936 no
C6 . C7 . 1.390(4) yes
C6 . C29 . 1.551(3) yes
C7 . C8 . 1.516(3) yes
C7 . C28 . 1.392(3) yes
C8 . C9 . 1.505(4) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.974 no
C9 . C10 . 1.382(4) yes
C9 . C27 . 1.404(3) yes
C10 . C11 . 1.391(4) yes
C10 . C29 . 1.554(3) yes
C11 . C12 . 1.384(4) yes
C11 . H111 . 0.941 no
C12 . C13 . 1.388(4) yes
C12 . H121 . 0.948 no
C13 . C14 . 1.522(3) yes
C13 . C27 . 1.401(4) yes
C14 . C15 . 1.534(3) yes
C14 . H141 . 0.981 no
C14 . H142 . 0.979 no
C15 . C16 . 1.388(4) yes
C15 . C26 . 1.393(4) yes
C16 . C17 . 1.385(3) yes
C16 . H161 . 0.928 no
C17 . C18 . 1.385(3) yes
C17 . H171 . 0.923 no
C18 . C19 . 1.396(3) yes
C18 . C30 . 1.557(3) yes
C19 . C20 . 1.503(3) yes
C19 . C26 . 1.393(3) yes
C20 . C21 . 1.511(3) yes
C20 . H201 . 0.987 no
C20 . H202 . 0.948 no
C21 . C22 . 1.390(3) yes
C21 . C25 . 1.394(3) yes
C22 . C23 . 1.392(3) yes
C22 . C30 . 1.550(3) yes
C23 . C24 . 1.383(3) yes
C23 . H231 . 0.946 no
C24 . H241 . 0.943 no
C25 . O31 . 1.379(3) yes
C26 . O35 . 1.389(3) yes
C27 . O39 . 1.388(3) yes
C28 . O43 . 1.380(3) yes
C29 . C47 . 1.541(3) yes
C29 . C53 . 1.541(4) yes
C30 . C59 . 1.548(3) yes
C30 . C65 . 1.531(3) yes
O31 . C32 . 1.455(3) yes
O31 . C132 . 1.450(5) yes
C32 . C33 . 1.507(4) yes
C32 . H321 . 0.968 no
C32 . H322 . 0.971 no
C33 . C34 . 1.524(4) yes
C33 . H331 . 0.992 no
C33 . H332 . 0.983 no
C34 . H343 . 0.983 no
C34 . H342 . 0.986 no
C34 . H341 . 0.965 no
C132 . C133 . 1.503(5) yes
C132 . H1321 . 0.976 no
C132 . H1322 . 0.971 no
C133 . C134 . 1.538(5) yes
C133 . H1331 . 0.969 no
C133 . H1332 . 0.974 no
C134 . H1343 . 0.964 no
C134 . H1342 . 0.969 no
C134 . H1341 . 0.970 no
O35 . C36 . 1.491(4) yes
O35 . C136 . 1.432(4) yes
C36 . C37 . 1.508(4) yes
C36 . H361 . 0.977 no
C36 . H362 . 0.973 no
C37 . C38 . 1.526(4) yes
C37 . H371 . 0.983 no
C37 . H372 . 0.984 no
C38 . H381 . 0.969 no
C38 . H382 . 0.977 no
C38 . H383 . 0.951 no
C136 . C137 . 1.499(4) yes
C136 . H1361 . 0.979 no
C136 . H1362 . 0.990 no
C137 . C138 . 1.534(4) yes
C137 . H1371 . 0.968 no
C137 . H1372 . 0.971 no
C138 . H1383 . 0.966 no
C138 . H1382 . 0.966 no
C138 . H1381 . 0.959 no
O39 . C40 . 1.456(3) yes
O39 . C140 . 1.458(5) yes
C40 . C41 . 1.500(3) yes
C40 . H401 . 1.006 no
C40 . H402 . 0.987 no
C41 . C42 . 1.537(3) yes
C41 . H411 . 0.977 no
C41 . H412 . 0.991 no
C42 . H422 . 0.979 no
C42 . H421 . 0.969 no
C42 . H423 . 0.957 no
C140 . C141 . 1.503(5) yes
C140 . H1401 . 0.971 no
C140 . H1402 . 0.972 no
C141 . C142 . 1.540(5) yes
C141 . H1412 . 0.970 no
C141 . H1411 . 0.971 no
C142 . H1423 . 0.967 no
C142 . H1422 . 0.964 no
C142 . H1421 . 0.959 no
O43 . C44 . 1.454(3) yes
O43 . C144 . 1.469(4) yes
C44 . C45 . 1.510(4) yes
C44 . H442 . 0.985 no
C44 . H441 . 0.990 no
C45 . C46 . 1.542(5) yes
C45 . H451 . 0.979 no
C45 . H452 . 0.980 no
C46 . H462 . 0.986 no
C46 . H461 . 0.967 no
C46 . H463 . 0.972 no
C144 . C145 . 1.507(5) yes
C144 . H1441 . 0.973 no
C144 . H1442 . 0.978 no
C145 . C146 . 1.538(5) yes
C145 . H1452 . 0.973 no
C145 . H1451 . 0.975 no
C146 . H1461 . 0.968 no
C146 . H1462 . 0.965 no
C146 . H1463 . 0.957 no
C47 . C48 . 1.393(4) yes
C47 . C52 . 1.388(4) yes
C48 . C49 . 1.378(4) yes
C48 . H481 . 0.951 no
C49 . C50 . 1.360(5) yes
C49 . H491 . 0.937 no
C50 . C51 . 1.387(5) yes
C50 . H501 . 0.934 no
C51 . C52 . 1.378(4) yes
C51 . H511 . 0.952 no
C52 . H521 . 0.950 no
C53 . C54 . 1.391(4) yes
C53 . C58 . 1.404(4) yes
C54 . C55 . 1.401(5) yes
C54 . H541 . 0.934 no
C55 . C56 . 1.349(7) yes
C55 . H551 . 0.961 no
C56 . C57 . 1.379(7) yes
C56 . H561 . 0.949 no
C57 . C58 . 1.380(5) yes
C57 . H571 . 0.952 no
C58 . H581 . 0.962 no
C59 . C60 . 1.394(3) yes
C59 . C64 . 1.377(3) yes
C60 . C61 . 1.386(3) yes
C60 . H601 . 0.958 no
C61 . C62 . 1.380(4) yes
C61 . H611 . 0.937 no
C62 . C63 . 1.381(3) yes
C62 . H621 . 0.968 no
C63 . C64 . 1.390(3) yes
C63 . H631 . 0.938 no
C64 . H641 . 0.940 no
C65 . C66 . 1.400(4) yes
C65 . C70 . 1.386(4) yes
C66 . C67 . 1.378(4) yes
C66 . H661 . 0.910 no
C67 . C68 . 1.375(5) yes
C67 . H671 . 0.953 no
C68 . C69 . 1.369(5) yes
C68 . H681 . 0.939 no
C69 . C70 . 1.396(4) yes
C69 . H691 . 0.946 no
C70 . H701 . 0.953 no
O901 . H9011 . 0.862 no
O901 . H9012 . 0.862 no
O902 . C903 . 1.418(4) yes
O902 . H9021 . 0.867 no
C903 . H9031 . 0.950 no
C903 . H9032 . 0.950 no
C903 . H9033 . 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 . 120.7(2) yes
C2 . C1 . C25 . 120.9(2) yes
C24 . C1 . C25 . 117.3(2) yes
C1 . C2 . C3 . 106.54(17) yes
C1 . C2 . H21 . 112.4 no
C3 . C2 . H21 . 109.3 no
C1 . C2 . H22 . 109.9 no
C3 . C2 . H22 . 109.5 no
H21 . C2 . H22 . 109.2 no
C2 . C3 . C4 . 120.4(2) yes
C2 . C3 . C28 . 121.4(2) yes
C4 . C3 . C28 . 117.1(2) yes
C3 . C4 . C5 . 122.0(2) yes
C3 . C4 . H41 . 121.5 no
C5 . C4 . H41 . 116.5 no
C4 . C5 . C6 . 119.8(2) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 119.8 no
C5 . C6 . C7 . 119.1(2) yes
C5 . C6 . C29 . 123.5(2) yes
C7 . C6 . C29 . 117.4(2) yes
C6 . C7 . C8 . 118.5(2) yes
C6 . C7 . C28 . 120.2(2) yes
C8 . C7 . C28 . 120.7(2) yes
C7 . C8 . C9 . 106.9(2) yes
C7 . C8 . H81 . 110.5 no
C9 . C8 . H81 . 110.3 no
C7 . C8 . H82 . 107.6 no
C9 . C8 . H82 . 110.2 no
H81 . C8 . H82 . 111.2 no
C8 . C9 . C10 . 118.9(2) yes
C8 . C9 . C27 . 120.9(2) yes
C10 . C9 . C27 . 119.7(2) yes
C9 . C10 . C11 . 119.1(2) yes
C9 . C10 . C29 . 117.6(2) yes
C11 . C10 . C29 . 123.2(2) yes
C10 . C11 . C12 . 120.2(3) yes
C10 . C11 . H111 . 119.6 no
C12 . C11 . H111 . 120.2 no
C11 . C12 . C13 . 121.7(2) yes
C11 . C12 . H121 . 119.1 no
C13 . C12 . H121 . 119.2 no
C12 . C13 . C14 . 120.4(2) yes
C12 . C13 . C27 . 117.1(2) yes
C14 . C13 . C27 . 121.6(3) yes
C13 . C14 . C15 . 105.29(18) yes
C13 . C14 . H141 . 109.0 no
C15 . C14 . H141 . 110.6 no
C13 . C14 . H142 . 113.2 no
C15 . C14 . H142 . 110.1 no
H141 . C14 . H142 . 108.7 no
C14 . C15 . C16 . 120.4(2) yes
C14 . C15 . C26 . 121.4(2) yes
C16 . C15 . C26 . 117.3(2) yes
C15 . C16 . C17 . 121.6(2) yes
C15 . C16 . H161 . 118.5 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 120.3(2) yes
C16 . C17 . H171 . 118.7 no
C18 . C17 . H171 . 121.0 no
C17 . C18 . C19 . 118.9(2) yes
C17 . C18 . C30 . 124.2(2) yes
C19 . C18 . C30 . 116.90(19) yes
C18 . C19 . C20 . 118.56(19) yes
C18 . C19 . C26 . 119.6(2) yes
C20 . C19 . C26 . 121.4(2) yes
C19 . C20 . C21 . 106.92(18) yes
C19 . C20 . H201 . 110.1 no
C21 . C20 . H201 . 109.6 no
C19 . C20 . H202 . 109.1 no
C21 . C20 . H202 . 111.6 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 118.09(18) yes
C20 . C21 . C25 . 121.8(2) yes
C22 . C21 . C25 . 119.65(19) yes
C21 . C22 . C23 . 119.0(2) yes
C21 . C22 . C30 . 117.58(18) yes
C23 . C22 . C30 . 123.3(2) yes
C22 . C23 . C24 . 120.2(2) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 119.8 no
C1 . C24 . C23 . 121.5(2) yes
C1 . C24 . H241 . 120.0 no
C23 . C24 . H241 . 118.4 no
C1 . C25 . C21 . 121.2(2) yes
C1 . C25 . O31 . 119.96(19) yes
C21 . C25 . O31 . 118.69(19) yes
C15 . C26 . C19 . 121.4(2) yes
C15 . C26 . O35 . 119.8(2) yes
C19 . C26 . O35 . 118.7(2) yes
C9 . C27 . C13 . 121.1(3) yes
C9 . C27 . O39 . 119.2(2) yes
C13 . C27 . O39 . 119.3(2) yes
C3 . C28 . C7 . 121.0(2) yes
C3 . C28 . O43 . 119.7(2) yes
C7 . C28 . O43 . 119.3(2) yes
C6 . C29 . C10 . 104.91(18) yes
C6 . C29 . C47 . 109.9(2) yes
C10 . C29 . C47 . 109.64(19) yes
C6 . C29 . C53 . 110.8(2) yes
C10 . C29 . C53 . 111.3(2) yes
C47 . C29 . C53 . 110.2(2) yes
C22 . C30 . C18 . 104.91(17) yes
C22 . C30 . C59 . 111.39(17) yes
C18 . C30 . C59 . 108.37(16) yes
C22 . C30 . C65 . 109.99(17) yes
C18 . C30 . C65 . 111.47(17) yes
C59 . C30 . C65 . 110.58(18) yes
C25 . O31 . C32 . 112.7(2) yes
C25 . O31 . C132 . 116.1(5) yes
O31 . C32 . C33 . 111.5(3) yes
O31 . C32 . H321 . 106.4 no
C33 . C32 . H321 . 107.9 no
O31 . C32 . H322 . 109.9 no
C33 . C32 . H322 . 110.9 no
H321 . C32 . H322 . 110.2 no
C32 . C33 . C34 . 109.9(4) yes
C32 . C33 . H331 . 107.8 no
C34 . C33 . H331 . 108.1 no
C32 . C33 . H332 . 112.8 no
C34 . C33 . H332 . 108.9 no
H331 . C33 . H332 . 109.3 no
C33 . C34 . H343 . 108.3 no
C33 . C34 . H342 . 107.7 no
H343 . C34 . H342 . 107.4 no
C33 . C34 . H341 . 110.7 no
H343 . C34 . H341 . 111.2 no
H342 . C34 . H341 . 111.3 no
O31 . C132 . C133 . 108.3(6) yes
O31 . C132 . H1321 . 109.5 no
C133 . C132 . H1321 . 110.4 no
O31 . C132 . H1322 . 109.8 no
C133 . C132 . H1322 . 109.7 no
H1321 . C132 . H1322 . 109.2 no
C132 . C133 . C134 . 107.7(8) yes
C132 . C133 . H1331 . 110.6 no
C134 . C133 . H1331 . 110.8 no
C132 . C133 . H1332 . 109.1 no
C134 . C133 . H1332 . 109.4 no
H1331 . C133 . H1332 . 109.1 no
C133 . C134 . H1343 . 110.3 no
C133 . C134 . H1342 . 108.9 no
H1343 . C134 . H1342 . 109.5 no
C133 . C134 . H1341 . 109.6 no
H1343 . C134 . H1341 . 109.4 no
H1342 . C134 . H1341 . 109.0 no
C26 . O35 . C36 . 115.4(3) yes
C26 . O35 . C136 . 112.3(3) yes
O35 . C36 . C37 . 110.6(3) yes
O35 . C36 . H361 . 112.7 no
C37 . C36 . H361 . 108.6 no
O35 . C36 . H362 . 109.9 no
C37 . C36 . H362 . 106.4 no
H361 . C36 . H362 . 108.3 no
C36 . C37 . C38 . 113.1(4) yes
C36 . C37 . H371 . 108.3 no
C38 . C37 . H371 . 108.1 no
C36 . C37 . H372 . 109.1 no
C38 . C37 . H372 . 107.7 no
H371 . C37 . H372 . 110.4 no
C37 . C38 . H381 . 108.1 no
C37 . C38 . H382 . 107.5 no
H381 . C38 . H382 . 109.8 no
C37 . C38 . H383 . 109.6 no
H381 . C38 . H383 . 110.7 no
H382 . C38 . H383 . 111.0 no
O35 . C136 . C137 . 106.6(4) yes
O35 . C136 . H1361 . 112.1 no
C137 . C136 . H1361 . 110.8 no
O35 . C136 . H1362 . 109.1 no
C137 . C136 . H1362 . 107.7 no
H1361 . C136 . H1362 . 110.4 no
C136 . C137 . C138 . 111.7(4) yes
C136 . C137 . H1371 . 108.3 no
C138 . C137 . H1371 . 108.0 no
C136 . C137 . H1372 . 109.6 no
C138 . C137 . H1372 . 108.4 no
H1371 . C137 . H1372 . 110.9 no
C137 . C138 . H1383 . 108.4 no
C137 . C138 . H1382 . 108.2 no
H1383 . C138 . H1382 . 110.1 no
C137 . C138 . H1381 . 109.1 no
H1383 . C138 . H1381 . 111.1 no
H1382 . C138 . H1381 . 109.9 no
C27 . O39 . C40 . 116.5(2) yes
C27 . O39 . C140 . 111.1(8) yes
O39 . C40 . C41 . 110.3(2) yes
O39 . C40 . H401 . 107.2 no
C41 . C40 . H401 . 106.7 no
O39 . C40 . H402 . 109.6 no
C41 . C40 . H402 . 107.9 no
H401 . C40 . H402 . 115.2 no
C40 . C41 . C42 . 110.6(3) yes
C40 . C41 . H411 . 109.6 no
C42 . C41 . H411 . 107.2 no
C40 . C41 . H412 . 107.6 no
C42 . C41 . H412 . 111.9 no
H411 . C41 . H412 . 109.9 no
C41 . C42 . H422 . 107.7 no
C41 . C42 . H421 . 111.3 no
H422 . C42 . H421 . 108.7 no
C41 . C42 . H423 . 111.5 no
H422 . C42 . H423 . 109.1 no
H421 . C42 . H423 . 108.5 no
O39 . C140 . C141 . 109.5(5) yes
O39 . C140 . H1401 . 109.9 no
C141 . C140 . H1401 . 109.2 no
O39 . C140 . H1402 . 110.6 no
C141 . C140 . H1402 . 107.8 no
H1401 . C140 . H1402 . 109.8 no
C140 . C141 . C142 . 107.6(5) yes
C140 . C141 . H1412 . 111.0 no
C142 . C141 . H1412 . 110.1 no
C140 . C141 . H1411 . 108.9 no
C142 . C141 . H1411 . 109.3 no
H1412 . C141 . H1411 . 109.9 no
C141 . C142 . H1423 . 108.5 no
C141 . C142 . H1422 . 109.2 no
H1423 . C142 . H1422 . 108.7 no
C141 . C142 . H1421 . 111.0 no
H1423 . C142 . H1421 . 109.4 no
H1422 . C142 . H1421 . 109.9 no
C28 . O43 . C44 . 114.6(2) yes
C28 . O43 . C144 . 107.8(3) yes
O43 . C44 . C45 . 110.1(4) yes
O43 . C44 . H442 . 108.3 no
C45 . C44 . H442 . 112.0 no
O43 . C44 . H441 . 108.4 no
C45 . C44 . H441 . 110.6 no
H442 . C44 . H441 . 107.2 no
C44 . C45 . C46 . 112.2(5) yes
C44 . C45 . H451 . 108.9 no
C46 . C45 . H451 . 110.0 no
C44 . C45 . H452 . 109.0 no
C46 . C45 . H452 . 106.4 no
H451 . C45 . H452 . 110.3 no
C45 . C46 . H462 . 108.7 no
C45 . C46 . H461 . 111.0 no
H462 . C46 . H461 . 107.7 no
C45 . C46 . H463 . 110.3 no
H462 . C46 . H463 . 108.4 no
H461 . C46 . H463 . 110.6 no
O43 . C144 . C145 . 108.5(5) yes
O43 . C144 . H1441 . 108.5 no
C145 . C144 . H1441 . 110.8 no
O43 . C144 . H1442 . 109.3 no
C145 . C144 . H1442 . 112.5 no
H1441 . C144 . H1442 . 107.1 no
C144 . C145 . C146 . 110.3(8) yes
C144 . C145 . H1452 . 109.7 no
C146 . C145 . H1452 . 109.2 no
C144 . C145 . H1451 . 109.7 no
C146 . C145 . H1451 . 108.9 no
H1452 . C145 . H1451 . 109.1 no
C145 . C146 . H1461 . 108.6 no
C145 . C146 . H1462 . 109.4 no
H1461 . C146 . H1462 . 109.1 no
C145 . C146 . H1463 . 111.0 no
H1461 . C146 . H1463 . 109.3 no
H1462 . C146 . H1463 . 109.4 no
C29 . C47 . C48 . 120.5(2) yes
C29 . C47 . C52 . 121.3(2) yes
C48 . C47 . C52 . 118.0(2) yes
C47 . C48 . C49 . 121.1(3) yes
C47 . C48 . H481 . 120.2 no
C49 . C48 . H481 . 118.7 no
C48 . C49 . C50 . 119.9(3) yes
C48 . C49 . H491 . 120.4 no
C50 . C49 . H491 . 119.7 no
C49 . C50 . C51 . 120.5(3) yes
C49 . C50 . H501 . 119.7 no
C51 . C50 . H501 . 119.8 no
C50 . C51 . C52 . 119.6(3) yes
C50 . C51 . H511 . 120.7 no
C52 . C51 . H511 . 119.7 no
C47 . C52 . C51 . 120.9(3) yes
C47 . C52 . H521 . 118.6 no
C51 . C52 . H521 . 120.5 no
C29 . C53 . C54 . 122.6(3) yes
C29 . C53 . C58 . 119.7(3) yes
C54 . C53 . C58 . 117.7(3) yes
C53 . C54 . C55 . 119.9(4) yes
C53 . C54 . H541 . 119.5 no
C55 . C54 . H541 . 120.7 no
C54 . C55 . C56 . 122.0(4) yes
C54 . C55 . H551 . 118.7 no
C56 . C55 . H551 . 119.3 no
C55 . C56 . C57 . 118.6(4) yes
C55 . C56 . H561 . 119.7 no
C57 . C56 . H561 . 121.6 no
C56 . C57 . C58 . 121.2(4) yes
C56 . C57 . H571 . 118.4 no
C58 . C57 . H571 . 120.4 no
C53 . C58 . C57 . 120.6(4) yes
C53 . C58 . H581 . 118.5 no
C57 . C58 . H581 . 120.9 no
C30 . C59 . C60 . 119.60(19) yes
C30 . C59 . C64 . 121.92(18) yes
C60 . C59 . C64 . 118.5(2) yes
C59 . C60 . C61 . 120.7(2) yes
C59 . C60 . H601 . 118.9 no
C61 . C60 . H601 . 120.3 no
C60 . C61 . C62 . 120.1(2) yes
C60 . C61 . H611 . 119.0 no
C62 . C61 . H611 . 120.9 no
C61 . C62 . C63 . 119.6(2) yes
C61 . C62 . H621 . 119.3 no
C63 . C62 . H621 . 121.1 no
C62 . C63 . C64 . 120.0(2) yes
C62 . C63 . H631 . 119.6 no
C64 . C63 . H631 . 120.2 no
C63 . C64 . C59 . 121.0(2) yes
C63 . C64 . H641 . 119.9 no
C59 . C64 . H641 . 119.0 no
C30 . C65 . C66 . 119.9(2) yes
C30 . C65 . C70 . 122.7(2) yes
C66 . C65 . C70 . 117.4(2) yes
C65 . C66 . C67 . 121.2(3) yes
C65 . C66 . H661 . 119.5 no
C67 . C66 . H661 . 119.3 no
C66 . C67 . C68 . 120.6(3) yes
C66 . C67 . H671 . 118.3 no
C68 . C67 . H671 . 121.1 no
C67 . C68 . C69 . 119.3(3) yes
C67 . C68 . H681 . 120.3 no
C69 . C68 . H681 . 120.4 no
C68 . C69 . C70 . 120.6(3) yes
C68 . C69 . H691 . 121.0 no
C70 . C69 . H691 . 118.5 no
C69 . C70 . C65 . 120.9(3) yes
C69 . C70 . H701 . 118.4 no
C65 . C70 . H701 . 120.7 no
H9011 . O901 . H9012 . 105.6 no
C903 . O902 . H9021 . 107.6 no
O902 . C903 . H9031 . 109.3 no
O902 . C903 . H9032 . 109.8 no
H9031 . C903 . H9032 . 109.5 no
O902 . C903 . H9033 . 109.4 no
H9031 . C903 . H9033 . 109.5 no
H9032 . C903 . H9033 . 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
C132 . H1322 . O902 . 138 0.971 2.596 3.380(6) yes
C46 . H461 . O901 . 149 0.967 2.551 3.419(6) yes
O901 . H9011 . O35 . 132 0.862 2.307 2.951(6) yes
O901 . H9011 . O39 . 148 0.862 2.178 2.947(6) yes
O901 . H9012 . O31 . 148 0.862 2.187 2.952(6) yes
O901 . H9012 . O43 . 129 0.862 2.463 3.083(6) yes
O902 . H9021 . O901 . 168 0.867 1.709 2.564(6) yes


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) 
EQUIVALENCE PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) 
EQUIVALENCE PART(2002, OCC) 
EQUIVALENCE PART(3001, OCC) 
EQUIVALENCE PART(3002, OCC) 
EQUIVALENCE PART(4001, OCC) 
EQUIVALENCE PART(4002, OCC) 
RIDE C   (   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) H   (  82,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   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 343,X'S) H   ( 342,X'S) H   ( 341,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) H   (1332,X'S) 
RIDE C   ( 134,X'S) H   (1343,X'S) H   (1342,X'S) H   (1341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) H   ( 383,X'S) 
CONTINUE C   ( 138,X'S) H   (1383,X'S) H   (1382,X'S) H   (1381,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1362,X'S) 
RIDE C   ( 137,X'S) H   (1371,X'S) H   (1372,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) 
RIDE C   (  42,X'S) H   ( 422,X'S) H   ( 421,X'S) H   ( 423,X'S) 
CONTINUE C   ( 142,X'S) H   (1423,X'S) H   (1422,X'S) H   (1421,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) H   (1402,X'S) 
RIDE C   ( 141,X'S) H   (1412,X'S) H   (1411,X'S) 
RIDE C   (  44,X'S) H   ( 442,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 462,X'S) H   ( 461,X'S) H   ( 463,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) H   (1442,X'S) 
RIDE C   ( 145,X'S) H   (1452,X'S) H   (1451,X'S) 
RIDE C   ( 146,X'S) H   (1461,X'S) H   (1462,X'S) H   (1463,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE O   ( 901,X'S) H   (9011,X'S) H   (9012,X'S) 
RIDE O   ( 902,X'S) H   (9021,X'S) 
RIDE C   ( 903,X'S) H   (9031,X'S) H   (9032,X'S) H   (9033,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 1.460000 , 0.005000 = O(31) TO C(32) 
DISTANCE 1.505000 , 0.005000 = C(32) TO C(33) 
DISTANCE 1.540000 , 0.005000 = C(33) TO C(34) 
ANGLE 109.000000 , 1.000000 = O(31) TO C(32) TO C(33) 
ANGLE 109.000000 , 1.000000 = C(32) TO C(33) TO C(34) 
DISTANCE 1.460000 , 0.005000 = O(31) TO C(132) 
DISTANCE 1.505000 , 0.005000 = C(132) TO C(133) 
DISTANCE 1.540000 , 0.005000 = C(133) TO C(134) 
ANGLE 109.000000 , 1.000000 = O(31) TO C(132) TO C(133) 
ANGLE 109.000000 , 1.000000 = C(132) TO C(133) TO C(134) 
U(IJ)'S  0.0, 0.010000 = C(32) TO C(132) 
U(IJ)'S  0.0, 0.010000 = C(33) TO C(133) 
U(IJ)'S  0.0, 0.010000 = C(34) TO C(134) 
SUM 0.0001 PART(1001, OCC) PART(1002, OCC) 
DISTANCE 1.460000 , 0.005000 = O(35) TO C(36) 
DISTANCE 1.505000 , 0.005000 = C(36) TO C(37) 
DISTANCE 1.540000 , 0.005000 = C(37) TO C(38) 
ANGLE 109.000000 , 1.000000 = O(35) TO C(36) TO C(37) 
ANGLE 109.000000 , 1.000000 = C(36) TO C(37) TO C(38) 
DISTANCE 1.460000 , 0.005000 = O(35) TO C(136) 
DISTANCE 1.505000 , 0.005000 = C(136) TO C(137) 
DISTANCE 1.540000 , 0.005000 = C(137) TO C(138) 
ANGLE 109.000000 , 1.000000 = O(35) TO C(136) TO C(137) 
ANGLE 109.000000 , 1.000000 = C(136) TO C(137) TO C(138) 
U(IJ)'S  0.0, 0.010000 = O(35) TO C(36) 
U(IJ)'S  0.0, 0.010000 = O(35) TO C(136) 
U(IJ)'S  0.0, 0.010000 = C(37) TO C(137) 
U(IJ)'S  0.0, 0.010000 = C(38) TO C(138) 
SUM 0.0001 PART(2001, OCC) PART(2002, OCC) 
DISTANCE 1.460000 , 0.005000 = O(43) TO C(44) 
DISTANCE 1.505000 , 0.005000 = C(44) TO C(45) 
DISTANCE 1.540000 , 0.005000 = C(45) TO C(46) 
ANGLE 109.000000 , 1.000000 = O(43) TO C(44) TO C(45) 
ANGLE 109.000000 , 1.000000 = C(44) TO C(45) TO C(46) 
DISTANCE 1.460000 , 0.005000 = O(43) TO C(144) 
DISTANCE 1.505000 , 0.005000 = C(144) TO C(145) 
DISTANCE 1.540000 , 0.005000 = C(145) TO C(146) 
ANGLE 109.000000 , 1.000000 = O(43) TO C(144) TO C(145) 
ANGLE 109.000000 , 1.000000 = C(144) TO C(145) TO C(146) 
U(IJ)'S  0.0, 0.010000 = O(43) TO C(44) 
U(IJ)'S  0.0, 0.010000 = O(43) TO C(144) 
U(IJ)'S  0.0, 0.010000 = C(45) TO C(145) 
U(IJ)'S  0.0, 0.010000 = C(46) TO C(146) 
SUM 0.0001 PART(3001, OCC) PART(3002, OCC) 
DISTANCE 1.460000 , 0.005000 = O(39) TO C(40) 
DISTANCE 1.505000 , 0.005000 = C(40) TO C(41) 
DISTANCE 1.540000 , 0.005000 = C(41) TO C(42) 
ANGLE 109.000000 , 1.000000 = O(39) TO C(40) TO C(41) 
ANGLE 109.000000 , 1.000000 = C(40) TO C(41) TO C(42) 
DISTANCE 1.460000 , 0.005000 = O(39) TO C(140) 
DISTANCE 1.505000 , 0.005000 = C(140) TO C(141) 
DISTANCE 1.540000 , 0.005000 = C(141) TO C(142) 
ANGLE 109.000000 , 1.000000 = O(39) TO C(140) TO C(141) 
ANGLE 109.000000 , 1.000000 = C(140) TO C(141) TO C(142) 
U(IJ)'S  0.0, 0.010000 = C(40) TO C(140) 
U(IJ)'S  0.0, 0.010000 = C(41) TO C(141) 
U(IJ)'S  0.0, 0.010000 = C(42) TO C(142) 
SUM 0.0001 PART(4001, OCC) PART(4002, OCC) 
DISTANCE 1.450000 , 0.005000 = O(902) TO C(903) 
END                                                                             
;
