# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_6_PE509_2
_database_code_depnum_ccdc_archive 'CCDC 1450321'
_audit_update_record             
;
2016-02-03 deposited with the CCDC.
2016-02-29 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                   39.7415(16)
_cell_length_b                   14.3866(6)
_cell_length_c                   15.6815(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.1099(16)
_cell_angle_gamma                90
_cell_volume                     8732.1(6)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 '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'
I -0.3257 6.8362 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

_chemical_formula_sum            'C40 H46 I2 O4'
_chemical_formula_moiety         'C40 H46 I2 O4'
_chemical_compound_source        ?
_chemical_formula_weight         844.61


_cell_measurement_reflns_used    120
_cell_measurement_theta_min      11
_cell_measurement_theta_max      47
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.463
_exptl_crystal_size_max          0.620

_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3391.993
_exptl_absorpt_coefficient_mu    11.566

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_T_max  0.25
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω/2θ

_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_reflns_number            56091
_reflns_number_total             7997
_diffrn_reflns_av_R_equivalents  0.104


_diffrn_reflns_theta_min         2.283
_diffrn_reflns_theta_max         68.390
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        67.022
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -47
_reflns_limit_h_max              46
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   3.08
_oxford_diffrn_Wilson_scale      537.06

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.95
_refine_diff_density_max         1.40

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7962
_refine_ls_number_restraints     164
_refine_ls_number_parameters     502
_oxford_refine_ls_R_factor_ref   0.0918
_refine_ls_wR_factor_ref         0.2300
_refine_ls_goodness_of_fit_ref   0.9725
_refine_ls_shift/su_max          0.0015032
_refine_ls_shift/su_mean         0.0000395


_oxford_reflns_number_all        7962
_refine_ls_R_factor_all          0.0918
_refine_ls_wR_factor_all         0.2300

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6593
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_gt          0.2139

_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: 
 8.65 11.8 3.46 
;


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 0.32982(15) 0.3398(4) 0.8030(4) 0.0239 1.0000 Uani . . . . . .
C2 C 0.35060(18) 0.2845(4) 0.8806(4) 0.0331 1.0000 Uani . . . . . .
C3 C 0.34085(16) 0.1828(4) 0.8689(4) 0.0270 1.0000 Uani . . . . . .
C4 C 0.31752(17) 0.1376(5) 0.9121(4) 0.0319 1.0000 Uani . . . . . .
C5 C 0.30529(19) 0.0481(5) 0.8894(5) 0.0383 1.0000 Uani . . . . . .
C6 C 0.31542(19) 0.0035(4) 0.8205(4) 0.0340 1.0000 Uani . . . . . .
C7 C 0.33820(15) 0.0430(4) 0.7764(4) 0.0268 1.0000 Uani . . . . . .
C8 C 0.34587(19) 0.0007(4) 0.6950(4) 0.0326 1.0000 Uani . . . . . .
C9 C 0.32751(16) 0.0577(4) 0.6162(4) 0.0263 1.0000 Uani . . . . . .
C10 C 0.29213(15) 0.0716(4) 0.6008(4) 0.0287 1.0000 Uani . . . . . .
C11 C 0.27514(16) 0.1295(4) 0.5359(4) 0.0297 1.0000 Uani . . . . . .
C12 C 0.29331(15) 0.1781(4) 0.4838(4) 0.0226 1.0000 Uani . . . . . .
C13 C 0.32875(16) 0.1631(4) 0.4960(4) 0.0274 1.0000 Uani . . . . . .
C14 C 0.34920(17) 0.2171(4) 0.4401(4) 0.0294 1.0000 Uani . . . . . .
C15 C 0.33944(16) 0.3184(4) 0.4409(4) 0.0267 1.0000 Uani . . . . . .
C16 C 0.31605(17) 0.3643(4) 0.3710(4) 0.0310 1.0000 Uani . . . . . .
C17 C 0.30415(18) 0.4523(5) 0.3810(4) 0.0368 1.0000 Uani . . . . . .
C18 C 0.3135(2) 0.4979(5) 0.4583(4) 0.0378 1.0000 Uani . . . . . .
C19 C 0.33709(16) 0.4576(4) 0.5299(4) 0.0278 1.0000 Uani . . . . . .
C20 C 0.34473(18) 0.5016(4) 0.6202(4) 0.0324 1.0000 Uani . . . . . .
C21 C 0.32754(15) 0.4463(4) 0.6803(4) 0.0237 1.0000 Uani . . . . . .
C22 C 0.29179(15) 0.4337(5) 0.6583(4) 0.0291 1.0000 Uani . . . . . .
C23 C 0.27521(17) 0.3754(4) 0.7045(4) 0.0274 1.0000 Uani . . . . . .
C24 C 0.29414(15) 0.3273(4) 0.7762(4) 0.0274 1.0000 Uani . . . . . .
C25 C 0.35217(16) 0.1307(4) 0.8053(4) 0.0281 1.0000 Uani . . . . . .
C26 C 0.34556(14) 0.1014(4) 0.5610(4) 0.0230 1.0000 Uani . . . . . .
C27 C 0.35002(16) 0.3702(4) 0.5164(4) 0.0275 1.0000 Uani . . . . . .
C28 C 0.34594(15) 0.4003(4) 0.7561(4) 0.0245 1.0000 Uani . . . . . .
O29 O 0.37474(11) 0.1701(3) 0.7626(3) 0.0388 1.0000 Uani D U . . . .
C30 C 0.40966(18) 0.1805(10) 0.8121(9) 0.0506 0.588(14) Uani D U P 1 1 .
C31 C 0.4308(3) 0.0982(10) 0.7929(11) 0.0667 0.588(14) Uani D U P 1 1 .
C32 C 0.4681(3) 0.1077(13) 0.8477(12) 0.0657 0.588(14) Uani D U P 1 1 .
C130 C 0.4085(2) 0.1301(12) 0.7960(15) 0.0486 0.412(14) Uani D U P 1 2 .
C131 C 0.4367(3) 0.1919(14) 0.7753(15) 0.0634 0.412(14) Uani D U P 1 2 .
C132 C 0.4719(3) 0.1549(18) 0.8263(16) 0.0607 0.412(14) Uani D U P 1 2 .
O33 O 0.38068(11) 0.0877(3) 0.5731(3) 0.0370 1.0000 Uani D U . . . .
C34 C 0.38852(14) 0.0074(5) 0.5260(5) 0.0446 1.0000 Uani D U . . . .
C35 C 0.42741(16) -0.0052(6) 0.5442(6) 0.0666 1.0000 Uani D U . . . .
C36 C 0.4428(3) 0.0761(8) 0.5019(8) 0.0907 1.0000 Uani D U . . . .
O37 O 0.37337(11) 0.3300(3) 0.5855(3) 0.0368 1.0000 Uani D U . . . .
C38 C 0.40648(19) 0.3648(11) 0.5762(11) 0.0437 0.478(14) Uani D U P 2 1 .
C39 C 0.4349(3) 0.3200(14) 0.6456(10) 0.0584 0.478(14) Uani D U P 2 1 .
C40 C 0.4696(3) 0.3319(18) 0.6194(15) 0.0690 0.478(14) Uani D U P 2 1 .
C138 C 0.40853(18) 0.3172(11) 0.5790(12) 0.0530 0.522(14) Uani D U P 2 2 .
C139 C 0.4292(3) 0.4004(10) 0.6223(10) 0.0531 0.522(14) Uani D U P 2 2 .
C140 C 0.4678(3) 0.3811(14) 0.6293(14) 0.0616 0.522(14) Uani D U P 2 2 .
O41 O 0.38155(11) 0.4145(3) 0.7820(3) 0.0369 1.0000 Uani D U . . . .
C42 C 0.3881(2) 0.4976(5) 0.8344(6) 0.0440 0.838(14) Uani D U P 3 1 .
C43 C 0.4270(2) 0.5123(7) 0.8606(8) 0.0585 0.838(14) Uani D U P 3 1 .
C44 C 0.4441(3) 0.4330(9) 0.9214(9) 0.0801 0.838(14) Uani D U P 3 1 .
C142 C 0.3961(6) 0.481(3) 0.849(3) 0.0373 0.162(14) Uani D U P 3 2 .
C143 C 0.4353(6) 0.476(3) 0.865(3) 0.0425 0.162(14) Uani D U P 3 2 .
C144 C 0.4501(9) 0.569(3) 0.906(3) 0.0468 0.162(14) Uani D U P 3 2 .
I45 I 0.297684(17) 0.20432(3) 1.00850(4) 0.0556 1.0000 Uani . . . . . .
I46 I 0.298644(14) 0.29807(3) 0.24815(3) 0.0445 1.0000 Uani . . . . . .
H21 H 0.3746 0.2917 0.8829 0.0411 1.0000 Uiso R . . . . .
H22 H 0.3457 0.3069 0.9334 0.0411 1.0000 Uiso R . . . . .
H51 H 0.2907 0.0178 0.9211 0.0476 1.0000 Uiso R . . . . .
H61 H 0.3058 -0.0557 0.8023 0.0413 1.0000 Uiso R . . . . .
H81 H 0.3701 0.0012 0.6992 0.0387 1.0000 Uiso R . . . . .
H82 H 0.3376 -0.0615 0.6888 0.0387 1.0000 Uiso R . . . . .
H101 H 0.2794 0.0405 0.6367 0.0384 1.0000 Uiso R . . . . .
H111 H 0.2508 0.1367 0.5258 0.0357 1.0000 Uiso R . . . . .
H121 H 0.2818 0.2208 0.4406 0.0290 1.0000 Uiso R . . . . .
H141 H 0.3733 0.2099 0.4637 0.0354 1.0000 Uiso R . . . . .
H142 H 0.3436 0.1942 0.3817 0.0354 1.0000 Uiso R . . . . .
H171 H 0.2895 0.4823 0.3325 0.0444 1.0000 Uiso R . . . . .
H181 H 0.3039 0.5572 0.4649 0.0447 1.0000 Uiso R . . . . .
H201 H 0.3690 0.5023 0.6431 0.0391 1.0000 Uiso R . . . . .
H202 H 0.3362 0.5635 0.6160 0.0391 1.0000 Uiso R . . . . .
H221 H 0.2786 0.4659 0.6091 0.0373 1.0000 Uiso R . . . . .
H231 H 0.2508 0.3685 0.6883 0.0382 1.0000 Uiso R . . . . .
H241 H 0.2828 0.2851 0.8069 0.0345 1.0000 Uiso R . . . . .
H301 H 0.4105 0.1832 0.8731 0.0660 0.588(14) Uiso R . P 1 1 .
H302 H 0.4192 0.2359 0.7945 0.0660 0.588(14) Uiso R . P 1 1 .
H311 H 0.4217 0.0427 0.8116 0.0815 0.588(14) Uiso R . P 1 1 .
H312 H 0.4297 0.0947 0.7318 0.0815 0.588(14) Uiso R . P 1 1 .
H321 H 0.4815 0.0564 0.8366 0.0804 0.588(14) Uiso R . P 1 1 .
H322 H 0.4690 0.1114 0.9087 0.0804 0.588(14) Uiso R . P 1 1 .
H323 H 0.4771 0.1634 0.8289 0.0804 0.588(14) Uiso R . P 1 1 .
H1301 H 0.4130 0.1276 0.8581 0.0604 0.412(14) Uiso R . P 1 2 .
H1302 H 0.4088 0.0689 0.7733 0.0604 0.412(14) Uiso R . P 1 2 .
H1311 H 0.4327 0.2559 0.7843 0.0738 0.412(14) Uiso R . P 1 2 .
H1312 H 0.4361 0.1814 0.7152 0.0738 0.412(14) Uiso R . P 1 2 .
H1321 H 0.4894 0.1908 0.8098 0.0690 0.412(14) Uiso R . P 1 2 .
H1322 H 0.4724 0.1653 0.8864 0.0690 0.412(14) Uiso R . P 1 2 .
H1323 H 0.4757 0.0908 0.8173 0.0690 0.412(14) Uiso R . P 1 2 .
H381 H 0.4083 0.4303 0.5841 0.0570 0.478(14) Uiso R . P 2 1 .
H382 H 0.4096 0.3493 0.5196 0.0570 0.478(14) Uiso R . P 2 1 .
H391 H 0.4332 0.3411 0.7019 0.0759 0.478(14) Uiso R . P 2 1 .
H392 H 0.4312 0.2547 0.6417 0.0759 0.478(14) Uiso R . P 2 1 .
H401 H 0.4865 0.3014 0.6630 0.0800 0.478(14) Uiso R . P 2 1 .
H402 H 0.4734 0.3971 0.6234 0.0800 0.478(14) Uiso R . P 2 1 .
H403 H 0.4714 0.3108 0.5631 0.0800 0.478(14) Uiso R . P 2 1 .
H1381 H 0.4169 0.2611 0.6081 0.0620 0.522(14) Uiso R . P 2 2 .
H1382 H 0.4099 0.3137 0.5195 0.0620 0.522(14) Uiso R . P 2 2 .
H1391 H 0.4269 0.4047 0.6811 0.0627 0.522(14) Uiso R . P 2 2 .
H1392 H 0.4209 0.4560 0.5919 0.0627 0.522(14) Uiso R . P 2 2 .
H1401 H 0.4807 0.4325 0.6571 0.0707 0.522(14) Uiso R . P 2 2 .
H1402 H 0.4761 0.3256 0.6597 0.0707 0.522(14) Uiso R . P 2 2 .
H1403 H 0.4701 0.3769 0.5705 0.0707 0.522(14) Uiso R . P 2 2 .
H421 H 0.3798 0.4877 0.8859 0.0504 0.838(14) Uiso R . P 3 1 .
H422 H 0.3771 0.5505 0.8042 0.0504 0.838(14) Uiso R . P 3 1 .
H431 H 0.4320 0.5696 0.8910 0.0690 0.838(14) Uiso R . P 3 1 .
H432 H 0.4357 0.5138 0.8089 0.0690 0.838(14) Uiso R . P 3 1 .
H441 H 0.4684 0.4424 0.9365 0.0956 0.838(14) Uiso R . P 3 1 .
H442 H 0.4354 0.4314 0.9731 0.0956 0.838(14) Uiso R . P 3 1 .
H443 H 0.4391 0.3757 0.8910 0.0956 0.838(14) Uiso R . P 3 1 .
H1421 H 0.3908 0.4878 0.9049 0.0452 0.162(14) Uiso R . P 3 2 .
H1422 H 0.3877 0.5327 0.8135 0.0452 0.162(14) Uiso R . P 3 2 .
H1431 H 0.4430 0.4161 0.8864 0.0562 0.162(14) Uiso R . P 3 2 .
H1432 H 0.4413 0.4861 0.8102 0.0562 0.162(14) Uiso R . P 3 2 .
H1441 H 0.4745 0.5654 0.9141 0.0562 0.162(14) Uiso R . P 3 2 .
H1442 H 0.4440 0.5585 0.9605 0.0562 0.162(14) Uiso R . P 3 2 .
H1443 H 0.4423 0.6285 0.8844 0.0562 0.162(14) Uiso R . P 3 2 .
H341 H 0.3783 -0.0462 0.5447 0.0535 1.0000 Uiso R . . . . .
H342 H 0.3797 0.0163 0.4650 0.0535 1.0000 Uiso R . . . . .
H351 H 0.4367 -0.0055 0.6056 0.0799 1.0000 Uiso R . . . . .
H352 H 0.4327 -0.0623 0.5198 0.0799 1.0000 Uiso R . . . . .
H361 H 0.4672 0.0691 0.5128 0.1094 1.0000 Uiso R . . . . .
H362 H 0.4374 0.1331 0.5263 0.1094 1.0000 Uiso R . . . . .
H363 H 0.4334 0.0762 0.4405 0.1094 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.030916(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.529(8) yes
C1 . C24 . 1.396(9) yes
C1 . C28 . 1.387(8) yes
C2 . C3 . 1.514(8) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . C4 . 1.423(9) yes
C3 . C25 . 1.400(9) yes
C4 . C5 . 1.394(10) yes
C4 . I45 . 2.091(7) yes
C5 . C6 . 1.392(10) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.380(9) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.505(9) yes
C7 . C25 . 1.411(8) yes
C8 . C9 . 1.525(8) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C9 . C10 . 1.386(9) yes
C9 . C26 . 1.393(9) yes
C10 . C11 . 1.368(9) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.395(9) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.395(9) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.536(9) yes
C13 . C26 . 1.401(8) yes
C14 . C15 . 1.509(8) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C15 . C16 . 1.428(9) yes
C15 . C27 . 1.382(8) yes
C16 . C17 . 1.373(10) yes
C16 . I46 . 2.120(6) yes
C17 . C18 . 1.354(10) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.414(9) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.519(8) yes
C19 . C27 . 1.392(9) yes
C20 . C21 . 1.511(8) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.395(8) yes
C21 . C28 . 1.411(8) yes
C22 . C23 . 1.370(9) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.387(8) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . O29 . 1.359(8) yes
C26 . O33 . 1.379(7) yes
C27 . O37 . 1.383(7) yes
C28 . O41 . 1.396(7) yes
O29 . C30 . 1.436(5) yes
O29 . C130 . 1.443(5) yes
C30 . C31 . 1.521(5) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C31 . C32 . 1.542(5) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C130 . C131 . 1.524(5) yes
C130 . H1301 . 0.950 no
C130 . H1302 . 0.950 no
C131 . C132 . 1.540(5) yes
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C132 . H1321 . 0.950 no
C132 . H1322 . 0.950 no
C132 . H1323 . 0.950 no
O33 . C34 . 1.443(4) yes
C34 . C35 . 1.517(5) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.539(5) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
O37 . C38 . 1.446(5) yes
O37 . C138 . 1.436(5) yes
C38 . C39 . 1.522(5) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . C40 . 1.538(5) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C138 . C139 . 1.521(5) yes
C138 . H1381 . 0.950 no
C138 . H1382 . 0.950 no
C139 . C140 . 1.538(5) yes
C139 . H1391 . 0.950 no
C139 . H1392 . 0.950 no
C140 . H1401 . 0.950 no
C140 . H1402 . 0.950 no
C140 . H1403 . 0.950 no
O41 . C42 . 1.441(4) yes
O41 . C142 . 1.439(5) yes
C42 . C43 . 1.521(5) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.542(5) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C142 . C143 . 1.524(5) yes
C142 . H1421 . 0.950 no
C142 . H1422 . 0.950 no
C143 . C144 . 1.538(5) yes
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C144 . H1441 . 0.950 no
C144 . H1442 . 0.950 no
C144 . H1443 . 0.950 no
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 . 120.1(6) yes
C2 . C1 . C28 . 121.2(6) yes
C24 . C1 . C28 . 118.7(5) yes
C1 . C2 . C3 . 109.2(5) yes
C1 . C2 . H21 . 109.3 no
C3 . C2 . H21 . 109.6 no
C1 . C2 . H22 . 109.6 no
C3 . C2 . H22 . 109.6 no
H21 . C2 . H22 . 109.5 no
C2 . C3 . C4 . 124.1(6) yes
C2 . C3 . C25 . 119.3(6) yes
C4 . C3 . C25 . 116.3(6) yes
C3 . C4 . C5 . 121.8(6) yes
C3 . C4 . I45 . 121.9(5) yes
C5 . C4 . I45 . 116.2(5) yes
C4 . C5 . C6 . 118.6(7) yes
C4 . C5 . H51 . 120.6 no
C6 . C5 . H51 . 120.8 no
C5 . C6 . C7 . 122.5(6) yes
C5 . C6 . H61 . 118.7 no
C7 . C6 . H61 . 118.8 no
C6 . C7 . C8 . 122.7(5) yes
C6 . C7 . C25 . 117.5(6) yes
C8 . C7 . C25 . 119.6(6) yes
C7 . C8 . C9 . 108.6(5) yes
C7 . C8 . H81 . 109.6 no
C9 . C8 . H81 . 110.0 no
C7 . C8 . H82 . 109.6 no
C9 . C8 . H82 . 109.5 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C10 . 119.9(6) yes
C8 . C9 . C26 . 121.8(5) yes
C10 . C9 . C26 . 118.1(5) yes
C9 . C10 . C11 . 121.8(6) yes
C9 . C10 . H101 . 119.0 no
C11 . C10 . H101 . 119.2 no
C10 . C11 . C12 . 120.4(6) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 119.4 no
C11 . C12 . C13 . 118.8(5) yes
C11 . C12 . H121 . 120.8 no
C13 . C12 . H121 . 120.3 no
C12 . C13 . C14 . 119.4(5) yes
C12 . C13 . C26 . 119.9(6) yes
C14 . C13 . C26 . 120.6(6) yes
C13 . C14 . C15 . 108.3(5) yes
C13 . C14 . H141 . 109.8 no
C15 . C14 . H141 . 109.8 no
C13 . C14 . H142 . 109.7 no
C15 . C14 . H142 . 109.7 no
H141 . C14 . H142 . 109.5 no
C14 . C15 . C16 . 124.4(5) yes
C14 . C15 . C27 . 119.9(5) yes
C16 . C15 . C27 . 115.3(6) yes
C15 . C16 . C17 . 121.4(6) yes
C15 . C16 . I46 . 120.7(5) yes
C17 . C16 . I46 . 117.9(5) yes
C16 . C17 . C18 . 121.1(6) yes
C16 . C17 . H171 . 119.5 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C19 . 120.7(6) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . C20 . 121.7(6) yes
C18 . C19 . C27 . 116.8(5) yes
C20 . C19 . C27 . 121.0(5) yes
C19 . C20 . C21 . 109.8(5) yes
C19 . C20 . H201 . 109.1 no
C21 . C20 . H201 . 109.5 no
C19 . C20 . H202 . 109.5 no
C21 . C20 . H202 . 109.5 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 119.6(5) yes
C20 . C21 . C28 . 123.5(6) yes
C22 . C21 . C28 . 116.8(6) yes
C21 . C22 . C23 . 122.2(6) yes
C21 . C22 . H221 . 118.7 no
C23 . C22 . H221 . 119.1 no
C22 . C23 . C24 . 119.7(6) yes
C22 . C23 . H231 . 120.5 no
C24 . C23 . H231 . 119.8 no
C1 . C24 . C23 . 120.5(5) yes
C1 . C24 . H241 . 119.7 no
C23 . C24 . H241 . 119.8 no
C7 . C25 . C3 . 122.8(6) yes
C7 . C25 . O29 . 118.0(6) yes
C3 . C25 . O29 . 118.8(5) yes
C13 . C26 . C9 . 120.6(5) yes
C13 . C26 . O33 . 119.5(6) yes
C9 . C26 . O33 . 119.8(5) yes
C19 . C27 . C15 . 124.5(6) yes
C19 . C27 . O37 . 117.6(5) yes
C15 . C27 . O37 . 117.8(6) yes
C21 . C28 . C1 . 121.8(6) yes
C21 . C28 . O41 . 118.3(5) yes
C1 . C28 . O41 . 119.8(5) yes
C25 . O29 . C30 . 116.2(8) yes
C25 . O29 . C130 . 108.5(7) yes
O29 . C30 . C31 . 108.7(7) yes
O29 . C30 . H301 . 110.9 no
C31 . C30 . H301 . 109.6 no
O29 . C30 . H302 . 109.4 no
C31 . C30 . H302 . 108.7 no
H301 . C30 . H302 . 109.5 no
C30 . C31 . C32 . 108.9(7) yes
C30 . C31 . H311 . 109.0 no
C32 . C31 . H311 . 106.8 no
C30 . C31 . H312 . 109.9 no
C32 . C31 . H312 . 112.7 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . H321 . 109.7 no
C31 . C32 . H322 . 112.3 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 106.4 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
O29 . C130 . C131 . 111.0(7) yes
O29 . C130 . H1301 . 109.3 no
C131 . C130 . H1301 . 105.3 no
O29 . C130 . H1302 . 108.9 no
C131 . C130 . H1302 . 112.8 no
H1301 . C130 . H1302 . 109.5 no
C130 . C131 . C132 . 108.3(8) yes
C130 . C131 . H1311 . 112.3 no
C132 . C131 . H1311 . 114.9 no
C130 . C131 . H1312 . 105.3 no
C132 . C131 . H1312 . 106.1 no
H1311 . C131 . H1312 . 109.5 no
C131 . C132 . H1321 . 107.8 no
C131 . C132 . H1322 . 105.9 no
H1321 . C132 . H1322 . 109.5 no
C131 . C132 . H1323 . 114.6 no
H1321 . C132 . H1323 . 109.5 no
H1322 . C132 . H1323 . 109.5 no
C26 . O33 . C34 . 111.9(4) yes
O33 . C34 . C35 . 109.2(5) yes
O33 . C34 . H341 . 109.5 no
C35 . C34 . H341 . 109.6 no
O33 . C34 . H342 . 109.6 no
C35 . C34 . H342 . 109.5 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 108.5(6) yes
C34 . C35 . H351 . 109.7 no
C36 . C35 . H351 . 109.8 no
C34 . C35 . H352 . 109.7 no
C36 . C35 . H352 . 109.7 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . H361 . 109.4 no
C35 . C36 . H362 . 109.5 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.5 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C27 . O37 . C38 . 103.9(6) yes
C27 . O37 . C138 . 119.3(9) yes
O37 . C38 . C39 . 109.0(7) yes
O37 . C38 . H381 . 112.0 no
C39 . C38 . H381 . 107.7 no
O37 . C38 . H382 . 109.0 no
C39 . C38 . H382 . 109.7 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . C40 . 109.1(8) yes
C38 . C39 . H391 . 109.5 no
C40 . C39 . H391 . 117.9 no
C38 . C39 . H392 . 107.1 no
C40 . C39 . H392 . 103.2 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . H401 . 106.7 no
C39 . C40 . H402 . 103.3 no
H401 . C40 . H402 . 109.5 no
C39 . C40 . H403 . 118.1 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
O37 . C138 . C139 . 107.6(7) yes
O37 . C138 . H1381 . 108.5 no
C139 . C138 . H1381 . 111.1 no
O37 . C138 . H1382 . 110.6 no
C139 . C138 . H1382 . 109.5 no
H1381 . C138 . H1382 . 109.5 no
C138 . C139 . C140 . 108.5(7) yes
C138 . C139 . H1391 . 108.9 no
C140 . C139 . H1391 . 104.8 no
C138 . C139 . H1392 . 110.4 no
C140 . C139 . H1392 . 114.5 no
H1391 . C139 . H1392 . 109.5 no
C139 . C140 . H1401 . 108.7 no
C139 . C140 . H1402 . 114.6 no
H1401 . C140 . H1402 . 109.5 no
C139 . C140 . H1403 . 105.0 no
H1401 . C140 . H1403 . 109.5 no
H1402 . C140 . H1403 . 109.5 no
C28 . O41 . C42 . 109.1(5) yes
C28 . O41 . C142 . 121.4(10) yes
O41 . C42 . C43 . 108.1(5) yes
O41 . C42 . H421 . 107.9 no
C43 . C42 . H421 . 108.8 no
O41 . C42 . H422 . 112.1 no
C43 . C42 . H422 . 110.4 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 109.9(6) yes
C42 . C43 . H431 . 109.9 no
C44 . C43 . H431 . 108.6 no
C42 . C43 . H432 . 108.4 no
C44 . C43 . H432 . 110.6 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . H441 . 109.1 no
C43 . C44 . H442 . 110.6 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 108.6 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
O41 . C142 . C143 . 108.6(10) yes
O41 . C142 . H1421 . 127.5 no
C143 . C142 . H1421 . 106.7 no
O41 . C142 . H1422 . 93.5 no
C143 . C142 . H1422 . 109.8 no
H1421 . C142 . H1422 . 109.5 no
C142 . C143 . C144 . 108.0(10) yes
C142 . C143 . H1431 . 109.1 no
C144 . C143 . H1431 . 125.3 no
C142 . C143 . H1432 . 107.5 no
C144 . C143 . H1432 . 95.7 no
H1431 . C143 . H1432 . 109.5 no
C143 . C144 . H1441 . 106.9 no
C143 . C144 . H1442 . 95.3 no
H1441 . C144 . H1442 . 109.5 no
C143 . C144 . H1443 . 124.9 no
H1441 . C144 . H1443 . 109.5 no
H1442 . C144 . H1443 . 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
C2 . H21 . C30 . 124 0.950 2.537 3.169(16) yes
C14 . H141 . C138 . 124 0.950 2.543 3.171(16) yes
C31 . H1302 . C25 . 124 0.957 2.571 3.209(16) yes
C139 . H381 . C27 . 132 1.002 2.476 3.236(16) yes
C144 . H431 . C42 . 147 0.703 2.049 2.667(16) yes
C144 . H431 . C142 . 137 0.703 1.919 2.478(16) yes


####################################################################### 
# 
# 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_7_P518_1
_database_code_depnum_ccdc_archive 'CCDC 1450322'
_audit_update_record             
;
2016-02-03 deposited with the CCDC.
2016-02-29 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                   29.0803(10)
_cell_length_b                   9.4848(3)
_cell_length_c                   15.2528(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4207.0(2)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21 '
_symmetry_space_group_name_Hall  'P 2c -2ac '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,z+1/2
x+1/2,-y,z
-x,-y,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            'C44.82 H53.64 O9.41'
_chemical_formula_moiety         'C42 H48 O8, 0.705(C4 H8 O2)'
_chemical_compound_source        ?
_chemical_formula_weight         742.99


_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      4
_cell_measurement_theta_max      68
_cell_measurement_temperature    180

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.180
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_max          0.380

_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1591.437
_exptl_absorpt_coefficient_mu    0.658

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.89
_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            31438
_reflns_number_total             7321
_diffrn_reflns_av_R_equivalents  0.028

_diffrn_reflns_theta_min         3.039
_diffrn_reflns_theta_max         68.242
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        68.242
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              0
_reflns_limit_h_max              34
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              -18
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   2.80
_oxford_diffrn_Wilson_scale      79.06

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.35
_refine_diff_density_max         0.49

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7286
_refine_ls_number_restraints     154
_refine_ls_number_parameters     585
_oxford_refine_ls_R_factor_ref   0.0522
_refine_ls_wR_factor_ref         0.1246
_refine_ls_goodness_of_fit_ref   1.0377
_refine_ls_shift/su_max          0.0007363
_refine_ls_shift/su_mean         0.0000460


_oxford_reflns_number_all        7294
_refine_ls_R_factor_all          0.0522
_refine_ls_wR_factor_all         0.1246

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7194
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_gt          0.1244

_refine_ls_abs_structure_Flack   0.19(17)
_refine_ls_abs_structure_details 'Flack (1983), 3309 Friedel-pairs'
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.59 4.78 1.29 
;


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 0.54068(7) 0.6514(2) 0.65313(15) 0.0285 1.0000 Uani . . . . . .
C2 C 0.50212(7) 0.7229(3) 0.60214(17) 0.0322 1.0000 Uani . . . . . .
C3 C 0.50400(7) 0.6742(2) 0.50650(16) 0.0285 1.0000 Uani . . . . . .
C4 C 0.47483(7) 0.5746(2) 0.46736(16) 0.0319 1.0000 Uani . . . . . .
C5 C 0.48448(7) 0.5236(3) 0.38296(16) 0.0350 1.0000 Uani . . . . . .
C6 C 0.52308(8) 0.5683(3) 0.33865(16) 0.0344 1.0000 Uani . . . . . .
C7 C 0.55196(7) 0.6695(2) 0.37428(15) 0.0282 1.0000 Uani . . . . . .
C8 C 0.59640(8) 0.7144(3) 0.32962(16) 0.0322 1.0000 Uani . . . . . .
C9 C 0.63723(7) 0.6532(2) 0.37829(15) 0.0272 1.0000 Uani . . . . . .
C10 C 0.63978(7) 0.5090(2) 0.39072(16) 0.0319 1.0000 Uani . . . . . .
C11 C 0.67531(8) 0.4497(3) 0.43901(17) 0.0352 1.0000 Uani . . . . . .
C12 C 0.70776(7) 0.5359(3) 0.47721(16) 0.0321 1.0000 Uani . . . . . .
C13 C 0.70623(7) 0.6817(2) 0.46738(15) 0.0278 1.0000 Uani . . . . . .
C14 C 0.74101(7) 0.7745(2) 0.51513(16) 0.0301 1.0000 Uani . . . . . .
C15 C 0.74091(7) 0.7338(2) 0.61142(16) 0.0294 1.0000 Uani . . . . . .
C16 C 0.77235(7) 0.6419(2) 0.65260(16) 0.0314 1.0000 Uani . . . . . .
C17 C 0.76466(7) 0.5936(3) 0.73742(17) 0.0357 1.0000 Uani . . . . . .
C18 C 0.72472(7) 0.6304(3) 0.78263(16) 0.0343 1.0000 Uani . . . . . .
C19 C 0.69343(7) 0.7230(3) 0.74487(16) 0.0332 1.0000 Uani . . . . . .
C20 C 0.64745(7) 0.7510(3) 0.78729(16) 0.0335 1.0000 Uani . . . . . .
C21 C 0.61035(7) 0.6659(2) 0.74124(15) 0.0291 1.0000 Uani . . . . . .
C22 C 0.61491(7) 0.5208(3) 0.73361(16) 0.0330 1.0000 Uani . . . . . .
C23 C 0.58327(9) 0.4405(3) 0.68845(18) 0.0376 1.0000 Uani . . . . . .
C24 C 0.54675(8) 0.5069(3) 0.64750(17) 0.0329 1.0000 Uani . . . . . .
C25 C 0.54086(7) 0.7244(2) 0.45634(16) 0.0287 1.0000 Uani . . . . . .
C26 C 0.67129(7) 0.7390(2) 0.41498(15) 0.0257 1.0000 Uani . . . . . .
C27 C 0.70322(7) 0.7792(2) 0.66220(15) 0.0292 1.0000 Uani . . . . . .
C28 C 0.57253(7) 0.7298(2) 0.70165(15) 0.0264 1.0000 Uani . . . . . .
O29 O 0.56853(5) 0.82845(17) 0.49135(12) 0.0315 1.0000 Uani . . . . . .
C30 C 0.55183(8) 0.9662(3) 0.46642(18) 0.0388 1.0000 Uani . . . . . .
C31 C 0.58196(10) 1.0780(3) 0.5069(2) 0.0438 1.0000 Uani . . . . . .
C32 C 0.56406(13) 1.2235(3) 0.4810(2) 0.0604 1.0000 Uani . . . . . .
O33 O 0.66972(5) 0.88343(16) 0.40045(12) 0.0309 1.0000 Uani . . . . . .
C34 C 0.69865(11) 0.9271(3) 0.3295(2) 0.0527 1.0000 Uani . . . . . .
C35 C 0.69306(15) 1.0823(4) 0.3141(3) 0.0741 1.0000 Uani . . . . . .
C36 C 0.64596(19) 1.1230(5) 0.2787(3) 0.0918 1.0000 Uani . . . . . .
O37 O 0.67285(5) 0.87298(18) 0.62505(12) 0.0349 1.0000 Uani D . . . . .
C38 C 0.67592(10) 1.0131(3) 0.6627(2) 0.0517 1.0000 Uani D . . . . .
C39 C 0.70952(12) 1.1029(3) 0.6146(2) 0.0585 1.0000 Uani D . . . . .
C40 C 0.70895(16) 1.2538(3) 0.6539(3) 0.0737 1.0000 Uani D . . . . .
O41 O 0.56679(5) 0.87493(17) 0.70775(11) 0.0299 1.0000 Uani . . . . . .
C42 C 0.54265(9) 0.9180(3) 0.78575(18) 0.0413 1.0000 Uani . . . . . .
C43 C 0.53562(10) 1.0757(3) 0.7794(2) 0.0477 1.0000 Uani . . . . . .
C44 C 0.50147(12) 1.1164(4) 0.7101(2) 0.0591 1.0000 Uani . . . . . .
C45 C 0.43225(8) 0.5214(3) 0.51144(18) 0.0393 1.0000 Uani D U . . . .
O46 O 0.4235(6) 0.537(3) 0.5901(10) 0.0396 0.40(4) Uani D U P 1 1 .
O47 O 0.4058(6) 0.448(3) 0.4590(9) 0.0408 0.40(4) Uani D U P 1 1 .
O146 O 0.4288(6) 0.494(3) 0.5867(14) 0.0519 0.34(3) Uani D U P 1 2 .
O147 O 0.3979(5) 0.498(3) 0.4515(11) 0.0464 0.34(3) Uani D U P 1 2 .
O246 O 0.4127(6) 0.588(2) 0.5707(12) 0.0453 0.262(19) Uani D U P 1 3 .
O247 O 0.4172(5) 0.4016(16) 0.4838(11) 0.0396 0.262(19) Uani D U P 1 3 .
C48 C 0.81565(7) 0.5949(3) 0.60832(18) 0.0396 1.0000 Uani D U . . . .
O49 O 0.8436(4) 0.525(3) 0.6603(6) 0.0380 0.44(4) Uani D U P 2 1 .
O50 O 0.8251(5) 0.616(3) 0.5305(10) 0.0368 0.44(4) Uani D U P 2 1 .
O149 O 0.8509(7) 0.577(3) 0.6619(13) 0.0497 0.26(3) Uani D U P 2 2 .
O150 O 0.8187(7) 0.571(3) 0.5288(15) 0.0399 0.26(3) Uani D U P 2 2 .
O249 O 0.8326(6) 0.4764(19) 0.6446(13) 0.0460 0.30(2) Uani D U P 2 3 .
O250 O 0.8364(5) 0.6625(19) 0.5560(13) 0.0445 0.30(2) Uani D U P 2 3 .
C901 C 0.6672(3) 1.1546(9) 0.9380(5) 0.1941 0.705(10) Uani D . P 3 1 .
C902 C 0.6961(3) 1.2835(9) 0.9324(8) 0.1779 0.705(10) Uani D . P 3 1 .
O903 O 0.6556(3) 1.0914(10) 0.8761(6) 0.2460 0.705(10) Uani D . P 3 1 .
O904 O 0.6517(3) 1.1169(10) 1.0139(5) 0.2133 0.705(10) Uani D . P 3 1 .
C905 C 0.6382(4) 0.9743(11) 1.0239(9) 0.1981 0.705(10) Uani D . P 3 1 .
C906 C 0.5910(4) 0.9732(18) 1.0413(9) 0.1909 0.705(10) Uani D . P 3 1 .
H22 H 0.4731 0.6977 0.6255 0.0385 1.0000 Uiso R . . . . .
H21 H 0.5052 0.8262 0.6074 0.0388 1.0000 Uiso R . . . . .
H51 H 0.4658 0.4588 0.3546 0.0424 1.0000 Uiso R . . . . .
H61 H 0.5303 0.5318 0.2840 0.0419 1.0000 Uiso R . . . . .
H82 H 0.5954 0.6832 0.2688 0.0416 1.0000 Uiso R . . . . .
H81 H 0.5969 0.8208 0.3319 0.0407 1.0000 Uiso R . . . . .
H101 H 0.6168 0.4469 0.3670 0.0385 1.0000 Uiso R . . . . .
H111 H 0.6774 0.3480 0.4431 0.0427 1.0000 Uiso R . . . . .
H121 H 0.7310 0.4977 0.5108 0.0381 1.0000 Uiso R . . . . .
H142 H 0.7301 0.8746 0.5095 0.0365 1.0000 Uiso R . . . . .
H141 H 0.7715 0.7669 0.4870 0.0388 1.0000 Uiso R . . . . .
H171 H 0.7873 0.5345 0.7656 0.0430 1.0000 Uiso R . . . . .
H181 H 0.7187 0.5928 0.8380 0.0436 1.0000 Uiso R . . . . .
H202 H 0.6397 0.8528 0.7793 0.0411 1.0000 Uiso R . . . . .
H201 H 0.6490 0.7249 0.8513 0.0416 1.0000 Uiso R . . . . .
H221 H 0.6390 0.4782 0.7583 0.0421 1.0000 Uiso R . . . . .
H231 H 0.5858 0.3393 0.6827 0.0466 1.0000 Uiso R . . . . .
H241 H 0.5264 0.4510 0.6130 0.0397 1.0000 Uiso R . . . . .
H301 H 0.5203 0.9758 0.4878 0.0497 1.0000 Uiso R . . . . .
H302 H 0.5529 0.9734 0.3996 0.0498 1.0000 Uiso R . . . . .
H312 H 0.5822 1.0684 0.5727 0.0553 1.0000 Uiso R . . . . .
H311 H 0.6126 1.0632 0.4831 0.0548 1.0000 Uiso R . . . . .
H323 H 0.5849 1.2952 0.5022 0.0907 1.0000 Uiso R . . . . .
H322 H 0.5335 1.2397 0.5059 0.0917 1.0000 Uiso R . . . . .
H321 H 0.5630 1.2318 0.4195 0.0903 1.0000 Uiso R . . . . .
H342 H 0.6888 0.8790 0.2756 0.0662 1.0000 Uiso R . . . . .
H341 H 0.7322 0.9010 0.3394 0.0665 1.0000 Uiso R . . . . .
H352 H 0.7162 1.1205 0.2753 0.0939 1.0000 Uiso R . . . . .
H351 H 0.6947 1.1288 0.3703 0.0948 1.0000 Uiso R . . . . .
H361 H 0.6437 1.2237 0.2653 0.1384 1.0000 Uiso R . . . . .
H363 H 0.6411 1.0659 0.2256 0.1386 1.0000 Uiso R . . . . .
H362 H 0.6225 1.0967 0.3221 0.1382 1.0000 Uiso R . . . . .
H381 H 0.6451 1.0579 0.6587 0.0652 1.0000 Uiso R . . . . .
H382 H 0.6859 1.0108 0.7233 0.0634 1.0000 Uiso R . . . . .
H392 H 0.6979 1.1058 0.5540 0.0762 1.0000 Uiso R . . . . .
H391 H 0.7406 1.0543 0.6147 0.0753 1.0000 Uiso R . . . . .
H403 H 0.7359 1.3017 0.6295 0.1087 1.0000 Uiso R . . . . .
H402 H 0.6809 1.2979 0.6321 0.1089 1.0000 Uiso R . . . . .
H401 H 0.7084 1.2485 0.7166 0.1096 1.0000 Uiso R . . . . .
H421 H 0.5139 0.8679 0.7905 0.0525 1.0000 Uiso R . . . . .
H422 H 0.5623 0.8979 0.8402 0.0506 1.0000 Uiso R . . . . .
H432 H 0.5242 1.1113 0.8362 0.0579 1.0000 Uiso R . . . . .
H431 H 0.5662 1.1162 0.7711 0.0588 1.0000 Uiso R . . . . .
H443 H 0.4961 1.2169 0.7125 0.0911 1.0000 Uiso R . . . . .
H442 H 0.4733 1.0670 0.7239 0.0922 1.0000 Uiso R . . . . .
H441 H 0.5126 1.0897 0.6522 0.0906 1.0000 Uiso R . . . . .
H491 H 0.8655 0.4986 0.6482 0.0668 1.0000 Uiso R . . . . .
H471 H 0.3839 0.4226 0.4861 0.0696 1.0000 Uiso R . . . . .
H9021 H 0.6993 1.3217 0.9896 0.2207 0.705(10) Uiso DR . P 3 1 .
H9022 H 0.7255 1.2607 0.9095 0.2207 0.705(10) Uiso DR . P 3 1 .
H9023 H 0.6816 1.3508 0.8954 0.2207 0.705(10) Uiso DR . P 3 1 .
H9051 H 0.6427 0.9277 0.9694 0.2342 0.705(10) Uiso DR . P 3 1 .
H9052 H 0.6561 0.9294 1.0679 0.2342 0.705(10) Uiso DR . P 3 1 .
H9061 H 0.5818 0.8775 1.0464 0.2237 0.705(10) Uiso DR . P 3 1 .
H9062 H 0.5732 1.0182 0.9973 0.2237 0.705(10) Uiso DR . P 3 1 .
H9063 H 0.5865 1.0198 1.0957 0.2237 0.705(10) Uiso DR . P 3 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11200(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.524(3) yes
C1 . C24 . 1.385(3) yes
C1 . C28 . 1.399(3) yes
C2 . C3 . 1.531(3) yes
C2 . H22 . 0.946 no
C2 . H21 . 0.987 no
C3 . C4 . 1.403(3) yes
C3 . C25 . 1.400(3) yes
C4 . C5 . 1.403(3) yes
C4 . C45 . 1.496(3) yes
C5 . C6 . 1.377(3) yes
C5 . H51 . 0.928 no
C6 . C7 . 1.386(3) yes
C6 . H61 . 0.926 no
C7 . C8 . 1.522(3) yes
C7 . C25 . 1.394(3) yes
C8 . C9 . 1.516(3) yes
C8 . H82 . 0.974 no
C8 . H81 . 1.010 no
C9 . C10 . 1.383(3) yes
C9 . C26 . 1.399(3) yes
C10 . C11 . 1.388(3) yes
C10 . H101 . 0.961 no
C11 . C12 . 1.378(3) yes
C11 . H111 . 0.968 no
C12 . C13 . 1.392(3) yes
C12 . H121 . 0.921 no
C13 . C14 . 1.526(3) yes
C13 . C26 . 1.402(3) yes
C14 . C15 . 1.519(3) yes
C14 . H142 . 1.004 no
C14 . H141 . 0.988 no
C15 . C16 . 1.411(3) yes
C15 . C27 . 1.410(3) yes
C16 . C17 . 1.391(4) yes
C16 . C48 . 1.497(3) yes
C17 . C18 . 1.395(3) yes
C17 . H171 . 0.966 no
C18 . C19 . 1.389(3) yes
C18 . H181 . 0.933 no
C19 . C20 . 1.509(3) yes
C19 . C27 . 1.399(3) yes
C20 . C21 . 1.520(3) yes
C20 . H202 . 0.998 no
C20 . H201 . 1.009 no
C21 . C22 . 1.387(3) yes
C21 . C28 . 1.393(3) yes
C22 . C23 . 1.379(4) yes
C22 . H221 . 0.892 no
C23 . C24 . 1.384(4) yes
C23 . H231 . 0.966 no
C24 . H241 . 0.953 no
C25 . O29 . 1.381(3) yes
C26 . O33 . 1.389(3) yes
C27 . O37 . 1.375(3) yes
C28 . O41 . 1.390(3) yes
O29 . C30 . 1.444(3) yes
C30 . C31 . 1.508(3) yes
C30 . H301 . 0.977 no
C30 . H302 . 1.021 no
C31 . C32 . 1.527(4) yes
C31 . H312 . 1.008 no
C31 . H311 . 0.972 no
C32 . H323 . 0.966 no
C32 . H322 . 0.979 no
C32 . H321 . 0.942 no
O33 . C34 . 1.432(3) yes
C34 . C35 . 1.499(4) yes
C34 . H342 . 0.983 no
C34 . H341 . 1.018 no
C35 . C36 . 1.522(7) yes
C35 . H352 . 0.967 no
C35 . H351 . 0.966 no
C36 . H361 . 0.979 no
C36 . H363 . 0.986 no
C36 . H362 . 0.982 no
O37 . C38 . 1.451(3) yes
C38 . C39 . 1.489(3) yes
C38 . H381 . 0.994 no
C38 . H382 . 0.968 no
C39 . C40 . 1.552(3) yes
C39 . H392 . 0.984 no
C39 . H391 . 1.015 no
C40 . H403 . 0.978 no
C40 . H402 . 0.976 no
C40 . H401 . 0.958 no
O41 . C42 . 1.441(3) yes
C42 . C43 . 1.513(4) yes
C42 . H421 . 0.965 no
C42 . H422 . 1.026 no
C43 . C44 . 1.500(5) yes
C43 . H432 . 0.988 no
C43 . H431 . 0.976 no
C44 . H443 . 0.967 no
C44 . H442 . 0.966 no
C44 . H441 . 0.974 no
C45 . O46 . 1.235(16) yes
C45 . O47 . 1.309(10) yes
C45 . O146 . 1.18(2) yes
C45 . O147 . 1.373(16) yes
C45 . O246 . 1.239(12) yes
C45 . O247 . 1.289(11) yes
O47 . H471 . 0.799 no
O147 . H471 . 0.975 no
O247 . H471 . 0.990 no
C48 . O49 . 1.315(9) yes
C48 . O50 . 1.235(13) yes
C48 . O149 . 1.322(19) yes
C48 . O150 . 1.24(2) yes
C48 . O249 . 1.347(12) yes
C48 . O250 . 1.188(11) yes
O49 . H491 . 0.707 no
O149 . H491 . 0.878 no
O249 . H491 . 0.980 no
C901 . C902 . 1.485(5) yes
C901 . O903 . 1.168(5) yes
C901 . O904 . 1.293(5) yes
C902 . H9021 . 0.950 no
C902 . H9022 . 0.950 no
C902 . H9023 . 0.950 no
O904 . C905 . 1.416(5) yes
C905 . C906 . 1.397(5) yes
C905 . H9051 . 0.950 no
C905 . H9052 . 0.950 no
C906 . H9061 . 0.950 no
C906 . H9062 . 0.950 no
C906 . H9063 . 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 . 120.17(19) yes
C2 . C1 . C28 . 121.4(2) yes
C24 . C1 . C28 . 118.3(2) yes
C1 . C2 . C3 . 108.99(17) yes
C1 . C2 . H22 . 110.6 no
C3 . C2 . H22 . 108.3 no
C1 . C2 . H21 . 109.5 no
C3 . C2 . H21 . 112.0 no
H22 . C2 . H21 . 107.4 no
C2 . C3 . C4 . 125.9(2) yes
C2 . C3 . C25 . 116.42(19) yes
C4 . C3 . C25 . 117.4(2) yes
C3 . C4 . C5 . 120.07(19) yes
C3 . C4 . C45 . 122.4(2) yes
C5 . C4 . C45 . 117.5(2) yes
C4 . C5 . C6 . 120.5(2) yes
C4 . C5 . H51 . 122.6 no
C6 . C5 . H51 . 116.9 no
C5 . C6 . C7 . 121.0(2) yes
C5 . C6 . H61 . 120.8 no
C7 . C6 . H61 . 118.3 no
C6 . C7 . C8 . 122.2(2) yes
C6 . C7 . C25 . 118.1(2) yes
C8 . C7 . C25 . 119.6(2) yes
C7 . C8 . C9 . 109.79(18) yes
C7 . C8 . H82 . 108.4 no
C9 . C8 . H82 . 111.9 no
C7 . C8 . H81 . 106.1 no
C9 . C8 . H81 . 110.8 no
H82 . C8 . H81 . 109.7 no
C8 . C9 . C10 . 119.21(19) yes
C8 . C9 . C26 . 121.9(2) yes
C10 . C9 . C26 . 118.86(19) yes
C9 . C10 . C11 . 120.9(2) yes
C9 . C10 . H101 . 121.1 no
C11 . C10 . H101 . 118.0 no
C10 . C11 . C12 . 119.6(2) yes
C10 . C11 . H111 . 118.9 no
C12 . C11 . H111 . 121.4 no
C11 . C12 . C13 . 121.5(2) yes
C11 . C12 . H121 . 120.2 no
C13 . C12 . H121 . 118.3 no
C12 . C13 . C14 . 120.05(19) yes
C12 . C13 . C26 . 118.01(19) yes
C14 . C13 . C26 . 121.9(2) yes
C13 . C14 . C15 . 108.28(18) yes
C13 . C14 . H142 . 107.2 no
C15 . C14 . H142 . 108.8 no
C13 . C14 . H141 . 110.2 no
C15 . C14 . H141 . 113.8 no
H142 . C14 . H141 . 108.4 no
C14 . C15 . C16 . 125.91(19) yes
C14 . C15 . C27 . 117.06(19) yes
C16 . C15 . C27 . 116.6(2) yes
C15 . C16 . C17 . 120.9(2) yes
C15 . C16 . C48 . 121.9(2) yes
C17 . C16 . C48 . 117.2(2) yes
C16 . C17 . C18 . 120.8(2) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 119.5 no
C17 . C18 . C19 . 119.9(2) yes
C17 . C18 . H181 . 120.6 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . C20 . 120.9(2) yes
C18 . C19 . C27 . 118.8(2) yes
C20 . C19 . C27 . 120.0(2) yes
C19 . C20 . C21 . 109.70(18) yes
C19 . C20 . H202 . 108.5 no
C21 . C20 . H202 . 107.3 no
C19 . C20 . H201 . 109.4 no
C21 . C20 . H201 . 110.4 no
H202 . C20 . H201 . 111.5 no
C20 . C21 . C22 . 119.87(19) yes
C20 . C21 . C28 . 122.0(2) yes
C22 . C21 . C28 . 118.1(2) yes
C21 . C22 . C23 . 121.7(2) yes
C21 . C22 . H221 . 119.3 no
C23 . C22 . H221 . 119.0 no
C22 . C23 . C24 . 119.1(2) yes
C22 . C23 . H231 . 122.9 no
C24 . C23 . H231 . 118.0 no
C1 . C24 . C23 . 121.4(2) yes
C1 . C24 . H241 . 120.4 no
C23 . C24 . H241 . 118.2 no
C3 . C25 . C7 . 122.7(2) yes
C3 . C25 . O29 . 118.6(2) yes
C7 . C25 . O29 . 118.65(18) yes
C13 . C26 . C9 . 121.05(19) yes
C13 . C26 . O33 . 119.80(19) yes
C9 . C26 . O33 . 119.14(18) yes
C15 . C27 . C19 . 122.5(2) yes
C15 . C27 . O37 . 118.1(2) yes
C19 . C27 . O37 . 119.17(19) yes
C1 . C28 . C21 . 121.4(2) yes
C1 . C28 . O41 . 118.82(19) yes
C21 . C28 . O41 . 119.78(19) yes
C25 . O29 . C30 . 110.41(17) yes
O29 . C30 . C31 . 109.5(2) yes
O29 . C30 . H301 . 108.2 no
C31 . C30 . H301 . 110.1 no
O29 . C30 . H302 . 108.2 no
C31 . C30 . H302 . 110.1 no
H301 . C30 . H302 . 110.8 no
C30 . C31 . C32 . 109.4(2) yes
C30 . C31 . H312 . 110.4 no
C32 . C31 . H312 . 110.0 no
C30 . C31 . H311 . 106.1 no
C32 . C31 . H311 . 110.3 no
H312 . C31 . H311 . 110.6 no
C31 . C32 . H323 . 109.6 no
C31 . C32 . H322 . 110.5 no
H323 . C32 . H322 . 109.2 no
C31 . C32 . H321 . 110.1 no
H323 . C32 . H321 . 107.2 no
H322 . C32 . H321 . 110.1 no
C26 . O33 . C34 . 112.76(18) yes
O33 . C34 . C35 . 109.8(2) yes
O33 . C34 . H342 . 109.0 no
C35 . C34 . H342 . 107.0 no
O33 . C34 . H341 . 112.4 no
C35 . C34 . H341 . 111.5 no
H342 . C34 . H341 . 106.9 no
C34 . C35 . C36 . 113.7(4) yes
C34 . C35 . H352 . 112.9 no
C36 . C35 . H352 . 108.3 no
C34 . C35 . H351 . 107.7 no
C36 . C35 . H351 . 104.1 no
H352 . C35 . H351 . 109.7 no
C35 . C36 . H361 . 112.4 no
C35 . C36 . H363 . 106.4 no
H361 . C36 . H363 . 110.8 no
C35 . C36 . H362 . 108.8 no
H361 . C36 . H362 . 110.1 no
H363 . C36 . H362 . 108.3 no
C27 . O37 . C38 . 112.92(18) yes
O37 . C38 . C39 . 111.6(2) yes
O37 . C38 . H381 . 108.1 no
C39 . C38 . H381 . 108.5 no
O37 . C38 . H382 . 112.1 no
C39 . C38 . H382 . 106.7 no
H381 . C38 . H382 . 109.7 no
C38 . C39 . C40 . 109.2(3) yes
C38 . C39 . H392 . 104.7 no
C40 . C39 . H392 . 109.5 no
C38 . C39 . H391 . 108.9 no
C40 . C39 . H391 . 115.3 no
H392 . C39 . H391 . 108.7 no
C39 . C40 . H403 . 105.8 no
C39 . C40 . H402 . 105.8 no
H403 . C40 . H402 . 109.9 no
C39 . C40 . H401 . 109.8 no
H403 . C40 . H401 . 114.7 no
H402 . C40 . H401 . 110.4 no
C28 . O41 . C42 . 113.26(17) yes
O41 . C42 . C43 . 107.1(2) yes
O41 . C42 . H421 . 110.1 no
C43 . C42 . H421 . 112.0 no
O41 . C42 . H422 . 110.2 no
C43 . C42 . H422 . 108.1 no
H421 . C42 . H422 . 109.3 no
C42 . C43 . C44 . 112.9(3) yes
C42 . C43 . H432 . 109.1 no
C44 . C43 . H432 . 107.9 no
C42 . C43 . H431 . 105.9 no
C44 . C43 . H431 . 114.2 no
H432 . C43 . H431 . 106.6 no
C43 . C44 . H443 . 109.5 no
C43 . C44 . H442 . 106.4 no
H443 . C44 . H442 . 109.5 no
C43 . C44 . H441 . 110.7 no
H443 . C44 . H441 . 110.1 no
H442 . C44 . H441 . 110.7 no
C4 . C45 . O46 . 124.4(5) yes
C4 . C45 . O47 . 112.9(5) yes
O46 . C45 . O47 . 122.6(6) yes
C4 . C45 . O146 . 125.5(8) yes
C4 . C45 . O147 . 111.0(7) yes
O146 . C45 . O147 . 123.3(8) yes
C4 . C45 . O246 . 122.4(5) yes
C4 . C45 . O247 . 115.5(5) yes
O246 . C45 . O247 . 122.1(6) yes
C45 . O47 . H471 . 108.2 no
C45 . O147 . H471 . 93.7 no
C45 . O247 . H471 . 98.2 no
C16 . C48 . O49 . 113.5(4) yes
C16 . C48 . O50 . 124.9(5) yes
O49 . C48 . O50 . 121.6(5) yes
C16 . C48 . O149 . 114.3(8) yes
C16 . C48 . O150 . 123.9(9) yes
O149 . C48 . O150 . 121.7(8) yes
C16 . C48 . O249 . 111.8(5) yes
C16 . C48 . O250 . 124.7(5) yes
O249 . C48 . O250 . 122.7(6) yes
C48 . O49 . H491 . 125.3 no
C48 . O149 . H491 . 109.8 no
C48 . O249 . H491 . 101.6 no
C902 . C901 . O903 . 122.6(7) yes
C902 . C901 . O904 . 118.5(7) yes
O903 . C901 . O904 . 118.8(8) yes
C901 . C902 . H9021 . 108.5 no
C901 . C902 . H9022 . 110.1 no
H9021 . C902 . H9022 . 109.5 no
C901 . C902 . H9023 . 109.8 no
H9021 . C902 . H9023 . 109.5 no
H9022 . C902 . H9023 . 109.5 no
C901 . O904 . C905 . 117.2(8) yes
O904 . C905 . C906 . 107.5(8) yes
O904 . C905 . H9051 . 108.2 no
C906 . C905 . H9051 . 107.4 no
O904 . C905 . H9052 . 110.7 no
C906 . C905 . H9052 . 113.5 no
H9051 . C905 . H9052 . 109.5 no
C905 . C906 . H9061 . 107.5 no
C905 . C906 . H9062 . 113.5 no
H9061 . C906 . H9062 . 109.5 no
C905 . C906 . H9063 . 107.3 no
H9061 . C906 . H9063 . 109.5 no
H9062 . C906 . H9063 . 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
C2 . H22 . O46 . 133 0.946 2.164 2.890(5) yes
C2 . H22 . O146 . 126 0.946 2.399 3.054(5) yes
C2 . H22 . O246 . 133 0.946 2.207 2.938(5) yes
C8 . H82 . O149 2_654 137 0.974 2.474 3.256(5) yes
C14 . H141 . O50 . 123 0.988 2.217 2.879(5) yes
C14 . H141 . O250 . 123 0.988 2.376 3.034(5) yes
O49 . H491 . O46 3_565 165 0.707 1.938 2.626(5) yes
O49 . H491 . O146 3_565 155 0.707 2.069 2.726(5) yes
O49 . H491 . O246 3_565 157 0.707 1.989 2.655(5) yes
O149 . H491 . O46 3_565 133 0.878 1.938 2.615(5) yes
O149 . H491 . O146 3_565 121 0.878 2.069 2.627(5) yes
O149 . H491 . O246 3_565 145 0.878 1.989 2.757(5) yes
O249 . H491 . O46 3_565 142 0.980 1.938 2.774(5) yes
O249 . H491 . O146 3_565 148 0.980 2.069 2.948(5) yes
O249 . H491 . O246 3_565 124 0.980 1.989 2.658(5) yes
O47 . H471 . O50 3_465 167 0.799 1.875 2.660(5) yes
O147 . H471 . O50 3_465 136 0.975 1.875 2.664(5) yes
O47 . H471 . O150 3_465 156 0.799 2.003 2.753(5) yes
O147 . H471 . O150 3_465 123 0.975 2.003 2.666(5) yes
O47 . H471 . O250 3_465 171 0.799 1.922 2.714(5) yes
O147 . H471 . O250 3_465 155 0.975 1.922 2.836(5) yes
O247 . H471 . O50 3_465 150 0.990 1.875 2.778(5) yes
O247 . H471 . O150 3_465 161 0.990 2.003 2.956(5) yes
O247 . H471 . O250 3_465 130 0.990 1.922 2.666(5) yes
C902 . H9021 . O150 2_665 124 0.950 2.494 3.127(5) yes


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
EQUIVALENCE PART(1001, OCC) 
EQUIVALENCE PART(1002, OCC) 
EQUIVALENCE PART(1003, OCC) 
EQUIVALENCE PART(2001, OCC) 
EQUIVALENCE PART(2002, OCC) 
EQUIVALENCE PART(2003, OCC) 
EQUIVALENCE PART(3001, OCC) 
RIDE C   (   2,X'S) H   (  22,X'S) H   (  21,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   8,X'S) H   (  82,X'S) H   (  81,X'S) 
RIDE C   (  10,X'S) H   ( 101,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   ( 142,X'S) H   ( 141,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 202,X'S) H   ( 201,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 312,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 323,X'S) H   ( 322,X'S) H   ( 321,X'S) 
RIDE C   (  34,X'S) H   ( 342,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 352,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 363,X'S) H   ( 362,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 392,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 403,X'S) H   ( 402,X'S) H   ( 401,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 432,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 443,X'S) H   ( 442,X'S) H   ( 441,X'S) 
RIDE O   (  47,X'S) H   ( 471,X'S) 
RIDE O   (  49,X'S) H   ( 491,X'S) 
RIDE C   ( 902,X'S) H   (9021,X'S) H   (9022,X'S) H   (9023,X'S) 
RIDE C   ( 905,X'S) H   (9051,X'S) H   (9052,X'S) 
RIDE C   ( 906,X'S) H   (9061,X'S) H   (9062,X'S) H   (9063,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(37) TO C(38) 
DISTANCE 1.505000 , 0.005000 = C(38) TO C(39) 
DISTANCE 1.540000 , 0.005000 = C(39) TO C(40) 
ANGLE 109.000000 , 1.000000 = O(37) TO C(38) TO C(39) 
ANGLE 109.000000 , 1.000000 = C(38) TO C(39) TO C(40) 
DISTANCE 1.220000 , 0.050000 = C(45) TO O(46) 
DISTANCE 1.290000 , 0.050000 = C(45) TO O(47) 
DISTANCE 1.220000 , 0.050000 = C(45) TO O(146) 
DISTANCE 1.290000 , 0.050000 = C(45) TO O(147) 
DISTANCE 1.220000 , 0.050000 = C(45) TO O(246) 
DISTANCE 1.290000 , 0.050000 = C(45) TO O(247) 
ANGLE 120.000000 , 1.000000 = O(46) TO C(45) TO O(47) 
ANGLE 120.000000 , 1.000000 = O(146) TO C(45) TO O(147) 
ANGLE 120.000000 , 1.000000 = O(246) TO C(45) TO O(247) 
U(IJ)'S  0.0, 0.010000 = C(45) TO O(46) 
U(IJ)'S  0.0, 0.010000 = C(45) TO O(47) 
U(IJ)'S  0.0, 0.010000 = C(45) TO O(146) 
U(IJ)'S  0.0, 0.010000 = C(45) TO O(147) 
U(IJ)'S  0.0, 0.010000 = C(45) TO O(246) 
U(IJ)'S  0.0, 0.010000 = C(45) TO O(247) 
SUM 0.0001 PART(1001, OCC) PART(1002, OCC) PART(1003, OCC) 
DISTANCE 1.220000 , 0.050000 = C(48) TO O(49) 
DISTANCE 1.290000 , 0.050000 = C(48) TO O(50) 
DISTANCE 1.220000 , 0.050000 = C(48) TO O(149) 
DISTANCE 1.290000 , 0.050000 = C(48) TO O(150) 
DISTANCE 1.220000 , 0.050000 = C(48) TO O(249) 
DISTANCE 1.290000 , 0.050000 = C(48) TO O(250) 
ANGLE 120.000000 , 1.000000 = O(49) TO C(48) TO O(50) 
ANGLE 120.000000 , 1.000000 = O(149) TO C(48) TO O(150) 
ANGLE 120.000000 , 1.000000 = O(249) TO C(48) TO O(250) 
U(IJ)'S  0.0, 0.010000 = C(48) TO O(49) 
U(IJ)'S  0.0, 0.010000 = C(48) TO O(50) 
U(IJ)'S  0.0, 0.010000 = C(48) TO O(149) 
U(IJ)'S  0.0, 0.010000 = C(48) TO O(150) 
U(IJ)'S  0.0, 0.010000 = C(48) TO O(249) 
U(IJ)'S  0.0, 0.010000 = C(48) TO O(250) 
SUM 0.0001 PART(2001, OCC) PART(2002, OCC) PART(2003, OCC) 
DISTANCE 1.510000 , 0.005000 = C(901) TO C(902) 
DISTANCE 1.190000 , 0.005000 = C(901) TO O(903) 
DISTANCE 1.310000 , 0.005000 = C(901) TO O(904) 
DISTANCE 1.420000 , 0.005000 = O(904) TO C(905) 
DISTANCE 1.420000 , 0.005000 = C(905) TO C(906) 
ANGLE 123.000000 , 1.000000 = O(903) TO C(901) TO C(902) 
ANGLE 114.000000 , 1.000000 = O(904) TO C(901) TO C(902) 
ANGLE 119.000000 , 1.000000 = C(901) TO O(904) TO C(905) 
ANGLE 109.000000 , 1.000000 = O(904) TO C(905) TO C(906) 
PLANAR 0.010000  C(901) C(902) O(903) O(904) 
DELU 0.01 PART(3001) 
SIMU 0.01 PART(3001) 
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_8_PE456_2_4
_database_code_depnum_ccdc_archive 'CCDC 1450323'
_audit_update_record             
;
2016-02-03 deposited with the CCDC.
2016-02-29 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                   13.8543(10)
_cell_length_b                   13.8543(10)
_cell_length_c                   9.9079(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1901.7(3)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 m '
_symmetry_space_group_name_Hall  'P -4 2ab '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
-x+1/2,y+1/2,-z
-y+1/2,-x+1/2,z
x+1/2,-y+1/2,-z
y+1/2,x+1/2,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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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            'C42.54 H45.07 Cl1.07 O6'
_chemical_formula_moiety         'C42 H44 O6, 0.536(C H2 Cl2)'
_chemical_compound_source        ?
_chemical_formula_weight         690.30


_cell_measurement_reflns_used    6000
_cell_measurement_theta_min      5
_cell_measurement_theta_max      76
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.290
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_max          0.650

_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732.997
_exptl_absorpt_coefficient_mu    1.300

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.69
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    '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            10619
_reflns_number_total             2057
_diffrn_reflns_av_R_equivalents  0.040


_diffrn_reflns_theta_min         4.463
_diffrn_reflns_theta_max         75.910
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        69.837
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       11
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              11

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.20
_refine_diff_density_max         0.20

_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         2047
_refine_ls_number_restraints     55
_refine_ls_number_parameters     159
_oxford_refine_ls_R_factor_ref   0.0622
_refine_ls_wR_factor_ref         0.1459
_refine_ls_goodness_of_fit_ref   0.9885
_refine_ls_shift/su_max          0.0078419
_refine_ls_shift/su_mean         0.0001567


_oxford_reflns_number_all        2047
_refine_ls_R_factor_all          0.0622
_refine_ls_wR_factor_all         0.1459

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1848
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_gt          0.1417

_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_abs_structure_details 'Flack (1983), 871 Friedel-pairs'
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.222E+04 0.373E+04 0.225E+04 908. 196. 
;



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 0.1385(2) 0.6385(2) -0.1013(4) 0.0618 1.0000 Uani S T . . . .
C2 C 0.18646(17) 0.56052(18) -0.1843(3) 0.0578 1.0000 Uani . . . . . .
C3 C 0.20367(17) 0.57706(19) -0.3218(3) 0.0604 1.0000 Uani . . . . . .
C4 C 0.2437(2) 0.5048(2) -0.4005(3) 0.0671 1.0000 Uani . . . . . .
C5 C 0.25366(19) 0.4127(2) -0.3511(3) 0.0661 1.0000 Uani . . . . . .
C6 C 0.23019(17) 0.39270(18) -0.2161(3) 0.0603 1.0000 Uani . . . . . .
C7 C 0.21105(18) 0.28895(18) -0.1741(4) 0.0675 1.0000 Uani S T . . . .
C8 C 0.20625(17) 0.46972(19) -0.1317(3) 0.0585 1.0000 Uani . . . . . .
C9 C 0.16624(18) 0.66624(18) -0.3856(4) 0.0638 1.0000 Uani S T . . . .
O10 O 0.19914(16) 0.69914(16) -0.4912(4) 0.0857 1.0000 Uani S T . . . .
O11 O 0.19278(15) 0.45406(16) 0.0044(2) 0.0741 1.0000 Uani D U . . . .
C12 C 0.2798(4) 0.4845(5) 0.0774(5) 0.0895 0.664(7) Uani D U P 1 1 .
C13 C 0.2819(5) 0.4319(5) 0.2110(5) 0.1114 0.664(7) Uani D U P 1 1 .
C14 C 0.3763(5) 0.4582(5) 0.2834(7) 0.1034 0.664(7) Uani D U P 1 1 .
C112 C 0.2655(7) 0.4203(6) 0.0980(9) 0.0814 0.336(7) Uani D U P 1 2 .
C113 C 0.3121(8) 0.5077(7) 0.1612(14) 0.1025 0.336(7) Uani D U P 1 2 .
C114 C 0.4145(8) 0.4826(11) 0.2132(18) 0.1095 0.336(7) Uani D U P 1 2 .
C901 C 0.000000(9) 0.500000(9) 0.2030(13) 0.0715 0.536(6) Uani S T P 2 1 .
Cl902 Cl 0.07472(19) 0.57472(19) 0.3023(3) 0.1137 0.536(6) Uani S T P 2 1 .
H11 H 0.1864 0.6864 -0.0710 0.0725 1.0000 Uiso RS . . . . .
H12 H 0.1103 0.6103 -0.0232 0.0719 1.0000 Uiso RS . . . . .
H41 H 0.2648 0.5181 -0.4898 0.0799 1.0000 Uiso R . . . . .
H51 H 0.2763 0.3620 -0.4106 0.0782 1.0000 Uiso R . . . . .
H121 H 0.2725 0.5538 0.0943 0.1082 0.664(7) Uiso R . P 1 1 .
H122 H 0.3414 0.4692 0.0266 0.1080 0.664(7) Uiso R . P 1 1 .
H131 H 0.2275 0.4631 0.2594 0.1328 0.664(7) Uiso R . P 1 1 .
H132 H 0.2698 0.3646 0.2039 0.1330 0.664(7) Uiso R . P 1 1 .
H141 H 0.3705 0.4379 0.3810 0.1602 0.664(7) Uiso R . P 1 1 .
H142 H 0.3867 0.5279 0.2769 0.1608 0.664(7) Uiso R . P 1 1 .
H143 H 0.4258 0.4167 0.2371 0.1611 0.664(7) Uiso R . P 1 1 .
H1121 H 0.3128 0.3811 0.0470 0.1059 0.336(7) Uiso R . P 1 2 .
H1122 H 0.2400 0.3843 0.1735 0.1061 0.336(7) Uiso R . P 1 2 .
H1131 H 0.3235 0.5536 0.0870 0.1252 0.336(7) Uiso R . P 1 2 .
H1132 H 0.2675 0.5347 0.2284 0.1248 0.336(7) Uiso R . P 1 2 .
H1143 H 0.4180 0.5077 0.3118 0.1504 0.336(7) Uiso R . P 1 2 .
H1142 H 0.4675 0.5143 0.1489 0.1500 0.336(7) Uiso R . P 1 2 .
H1141 H 0.4192 0.4078 0.2076 0.1506 0.336(7) Uiso R . P 1 2 .
H9011 H -0.0396 0.5396 0.1476 0.0927 0.536(6) Uiso RS . P 2 1 .
H71 H 0.2538 0.2462 -0.2195 0.0825 1.0000 Uiso RS . . . . .
H72 H 0.2184 0.2816 -0.0793 0.0825 1.0000 Uiso RS . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          6.0(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 8_455 1.512(3) yes
C1 . C2 . 1.512(3) yes
C1 . H11 . 0.985 no
C1 . H12 . 0.951 no
C2 . C3 . 1.401(4) yes
C2 . C8 . 1.389(4) yes
C3 . C4 . 1.385(4) yes
C3 . C9 . 1.482(3) yes
C4 . C5 . 1.375(4) yes
C4 . H41 . 0.949 no
C5 . C6 . 1.404(4) yes
C5 . H51 . 0.968 no
C6 . C7 . 1.520(3) yes
C6 . C8 . 1.396(4) yes
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C8 . O11 . 1.379(3) yes
C9 . O10 . 1.230(5) yes
O11 . C12 . 1.468(4) yes
O11 . C112 . 1.447(4) yes
C12 . C13 . 1.511(4) yes
C12 . H121 . 0.980 no
C12 . H122 . 1.013 no
C13 . C14 . 1.536(5) yes
C13 . H131 . 0.993 no
C13 . H132 . 0.950 no
C14 . H141 . 1.010 no
C14 . H142 . 0.979 no
C14 . H143 . 1.005 no
C112 . C113 . 1.508(5) yes
C112 . H1121 . 0.989 no
C112 . H1122 . 0.967 no
C113 . C114 . 1.548(5) yes
C113 . H1131 . 0.984 no
C113 . H1132 . 0.982 no
C114 . H1143 . 1.037 no
C114 . H1142 . 1.068 no
C114 . H1141 . 1.041 no
C901 . Cl902 6_555 1.764(8) yes
C901 . H9011 3_565 0.950 no
C901 . Cl902 . 1.764(8) yes
C901 . H9011 . 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 8_455 C1 . C2 . 109.4(3) yes
C2 8_455 C1 . H11 . 110.5 no
C2 . C1 . H11 . 110.5 no
C2 8_455 C1 . H12 . 109.3 no
C2 . C1 . H12 . 109.3 no
H11 . C1 . H12 . 107.8 no
C1 . C2 . C3 . 119.1(3) yes
C1 . C2 . C8 . 121.9(3) yes
C3 . C2 . C8 . 118.7(2) yes
C2 . C3 . C4 . 119.8(2) yes
C2 . C3 . C9 . 119.4(2) yes
C4 . C3 . C9 . 120.2(3) yes
C3 . C4 . C5 . 120.7(2) yes
C3 . C4 . H41 . 120.5 no
C5 . C4 . H41 . 118.8 no
C4 . C5 . C6 . 119.9(3) yes
C4 . C5 . H51 . 119.2 no
C6 . C5 . H51 . 120.8 no
C5 . C6 . C7 . 119.2(3) yes
C5 . C6 . C8 . 118.4(3) yes
C7 . C6 . C8 . 121.2(3) yes
C6 . C7 . C6 6_555 104.8(3) yes
C6 . C7 . H71 . 110.5 no
C6 6_555 C7 . H71 . 110.5 no
C6 . C7 . H72 . 110.7 no
C6 6_555 C7 . H72 . 110.7 no
H71 . C7 . H72 . 109.5 no
C6 . C8 . C2 . 120.9(2) yes
C6 . C8 . O11 . 119.9(2) yes
C2 . C8 . O11 . 118.9(2) yes
C3 . C9 . C3 8_455 113.7(3) yes
C3 . C9 . O10 . 122.87(16) yes
C3 8_455 C9 . O10 . 122.87(16) yes
C8 . O11 . C12 . 109.0(3) yes
C8 . O11 . C112 . 125.7(5) yes
O11 . C12 . C13 . 108.0(4) yes
O11 . C12 . H121 . 106.3 no
C13 . C12 . H121 . 109.0 no
O11 . C12 . H122 . 112.8 no
C13 . C12 . H122 . 108.5 no
H121 . C12 . H122 . 112.1 no
C12 . C13 . C14 . 108.1(4) yes
C12 . C13 . H131 . 101.5 no
C14 . C13 . H131 . 108.6 no
C12 . C13 . H132 . 113.8 no
C14 . C13 . H132 . 114.6 no
H131 . C13 . H132 . 109.3 no
C13 . C14 . H141 . 108.2 no
C13 . C14 . H142 . 109.2 no
H141 . C14 . H142 . 110.4 no
C13 . C14 . H143 . 103.5 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 115.7 no
O11 . C112 . C113 . 107.8(5) yes
O11 . C112 . H1121 . 108.1 no
C113 . C112 . H1121 . 111.7 no
O11 . C112 . H1122 . 114.0 no
C113 . C112 . H1122 . 104.5 no
H1121 . C112 . H1122 . 110.7 no
C112 . C113 . C114 . 110.5(7) yes
C112 . C113 . H1131 . 106.1 no
C114 . C113 . H1131 . 104.4 no
C112 . C113 . H1132 . 108.5 no
C114 . C113 . H1132 . 115.8 no
H1131 . C113 . H1132 . 111.1 no
C113 . C114 . H1143 . 106.3 no
C113 . C114 . H1142 . 109.8 no
H1143 . C114 . H1142 . 113.1 no
C113 . C114 . H1141 . 105.3 no
H1143 . C114 . H1141 . 112.4 no
H1142 . C114 . H1141 . 109.6 no
Cl902 6_555 C901 . H9011 3_565 108.8 no
Cl902 6_555 C901 . Cl902 . 112.2(7) yes
H9011 3_565 C901 . Cl902 . 108.8 no
Cl902 6_555 C901 . H9011 . 108.8 no
H9011 3_565 C901 . H9011 . 109.5 no
Cl902 . C901 . H9011 . 108.8 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
C5 . H51 . O10 4_654 160 0.968 2.481 3.409(7) yes
C901 . H9011 . O11 3_565 145 0.950 2.555 3.378(7) yes
C901 . H9011 . O11 8_455 145 0.950 2.555 3.378(7) yes


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) 
WEIGHT -1 PART(1002, OCC) 
CONT ENANTIO 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  12,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) H   (1122,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) H   (1132,X'S) 
RIDE C   ( 114,X'S) H   (1143,X'S) H   (1142,X'S) H   (1141,X'S) 
RIDE C   ( 901,X'S) H   (9011,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
NO 
DISTANCE 1.460000 , 0.005000 = O(11) TO C(12) 
DISTANCE 1.510000 , 0.005000 = C(12) TO C(13) 
DISTANCE 1.540000 , 0.005000 = C(13) TO C(14) 
ANGLE 109.000000 , 1.000000 = O(11) TO C(12) TO C(13) 
ANGLE 109.000000 , 1.000000 = C(12) TO C(13) TO C(14) 
DISTANCE 1.460000 , 0.005000 = O(11) TO C(112) 
DISTANCE 1.510000 , 0.005000 = C(112) TO C(113) 
DISTANCE 1.540000 , 0.005000 = C(113) TO C(114) 
ANGLE 109.000000 , 1.000000 = O(11) TO C(112) TO C(113) 
ANGLE 109.000000 , 1.000000 = C(112) TO C(113) TO C(114) 
U(IJ)'S  0.0, 0.010000 = O(11) TO C(12) 
U(IJ)'S  0.0, 0.010000 = O(11) TO C(13) 
U(IJ)'S  0.0, 0.010000 = O(11) TO C(14) 
U(IJ)'S  0.0, 0.010000 = O(11) TO C(112) 
U(IJ)'S  0.0, 0.010000 = O(11) TO C(113) 
U(IJ)'S  0.0, 0.010000 = O(11) TO C(114) 
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_9_PE473
_database_code_depnum_ccdc_archive 'CCDC 1450324'
_audit_update_record             
;
2016-02-03 deposited with the CCDC.
2016-02-29 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                   13.23816(15)
_cell_length_b                   35.6977(7)
_cell_length_c                   30.7491(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.6100(12)
_cell_angle_gamma                90
_cell_volume                     14525.4(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C169 H198 Cl2 O26'
_chemical_formula_moiety         '3(C54 H56 O6), C H2 Cl2, 6(C H4 O), 2(H2 O)'
_chemical_compound_source        ?
_chemical_formula_weight         2716.33


_cell_measurement_reflns_used    11980
_cell_measurement_theta_min      4
_cell_measurement_theta_max      67
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.150
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_max          0.480

_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5816
_exptl_absorpt_coefficient_mu    0.983

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.86
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    '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            56843
_reflns_number_total             25340
_diffrn_reflns_av_R_equivalents  0.040


_diffrn_reflns_theta_min         3.131
_diffrn_reflns_theta_max         67.1
_diffrn_measured_fraction_theta_max 0.976

_diffrn_reflns_theta_full        67.098
_diffrn_measured_fraction_theta_full 0.976


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              42
_reflns_limit_l_min              0
_reflns_limit_l_max              36

_oxford_diffrn_Wilson_B_factor   3.38
_oxford_diffrn_Wilson_scale      3.03

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.72
_refine_diff_density_max         0.78

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         25214
_refine_ls_number_restraints     408
_refine_ls_number_parameters     2184
_oxford_refine_ls_R_factor_ref   0.1143
_refine_ls_wR_factor_ref         0.1616
_refine_ls_goodness_of_fit_ref   0.9319
_refine_ls_shift/su_max          0.0156881
_refine_ls_shift/su_mean         0.0003872


_oxford_reflns_number_all        25220
_refine_ls_R_factor_all          0.1144
_refine_ls_wR_factor_all         0.1617

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                18841
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_gt          0.1535

_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: 
 878. 0.129E+04 640. 153. 
;

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 1.0166(3) 0.58013(12) 0.64099(12) 0.0290 1.0000 Uani . . . . . .
C2 C 1.1273(3) 0.59170(12) 0.63820(13) 0.0285 1.0000 Uani . . . . . .
C3 C 1.1807(3) 0.57976(12) 0.68048(13) 0.0266 1.0000 Uani . . . . . .
C4 C 1.2081(3) 0.54247(12) 0.68695(14) 0.0307 1.0000 Uani . . . . . .
C5 C 1.2385(3) 0.52898(12) 0.72777(13) 0.0285 1.0000 Uani . . . . . .
C6 C 1.2363(3) 0.55245(12) 0.76319(13) 0.0279 1.0000 Uani . . . . . .
C7 C 1.2138(3) 0.59053(11) 0.75764(13) 0.0257 1.0000 Uani . . . . . .
C8 C 1.1986(3) 0.61396(12) 0.79794(13) 0.0288 1.0000 Uani . . . . . .
C9 C 1.1322(3) 0.59081(12) 0.82713(13) 0.0276 1.0000 Uani . . . . . .
C10 C 1.1577(3) 0.55328(12) 0.83371(13) 0.0288 1.0000 Uani . . . . . .
C11 C 1.0938(3) 0.53057(13) 0.85646(14) 0.0340 1.0000 Uani . . . . . .
C12 C 1.0001(3) 0.54387(13) 0.86880(14) 0.0344 1.0000 Uani . . . . . .
C13 C 0.9690(3) 0.58041(12) 0.85973(13) 0.0294 1.0000 Uani . . . . . .
C14 C 0.8577(3) 0.59120(12) 0.86284(13) 0.0296 1.0000 Uani . . . . . .
C15 C 0.8044(3) 0.57896(12) 0.82027(13) 0.0275 1.0000 Uani . . . . . .
C16 C 0.7791(3) 0.54137(12) 0.81432(13) 0.0287 1.0000 Uani . . . . . .
C17 C 0.7497(3) 0.52769(12) 0.77394(13) 0.0283 1.0000 Uani . . . . . .
C18 C 0.7505(3) 0.55090(12) 0.73783(13) 0.0271 1.0000 Uani . . . . . .
C19 C 0.7720(3) 0.58907(11) 0.74349(13) 0.0248 1.0000 Uani . . . . . .
C20 C 0.7854(3) 0.61268(11) 0.70269(13) 0.0275 1.0000 Uani . . . . . .
C21 C 0.8533(3) 0.58965(11) 0.67367(12) 0.0251 1.0000 Uani . . . . . .
C22 C 0.8302(3) 0.55163(12) 0.66786(13) 0.0273 1.0000 Uani . . . . . .
C23 C 0.8953(3) 0.52930(12) 0.64540(14) 0.0320 1.0000 Uani . . . . . .
C24 C 0.9880(3) 0.54302(13) 0.63270(13) 0.0327 1.0000 Uani . . . . . .
C25 C 1.1919(3) 0.60413(12) 0.71586(13) 0.0277 1.0000 Uani . . . . . .
C26 C 1.0394(3) 0.60444(12) 0.84168(12) 0.0279 1.0000 Uani . . . . . .
C27 C 0.7923(3) 0.60296(12) 0.78503(13) 0.0270 1.0000 Uani . . . . . .
C28 C 0.9447(3) 0.60368(12) 0.65884(13) 0.0278 1.0000 Uani . . . . . .
C29 C 1.2500(3) 0.53821(12) 0.81009(14) 0.0298 1.0000 Uani . . . . . .
O30 O 1.2497(2) 0.49832(8) 0.80796(10) 0.0348 1.0000 Uani . . . . . .
C31 C 1.3505(3) 0.55140(12) 0.83149(13) 0.0294 1.0000 Uani . . . . . .
C32 C 1.4311(3) 0.56252(13) 0.80679(14) 0.0354 1.0000 Uani . . . . . .
C33 C 1.5235(3) 0.57257(14) 0.82643(16) 0.0408 1.0000 Uani . . . . . .
C34 C 1.5347(3) 0.57176(15) 0.87123(16) 0.0450 1.0000 Uani . . . . . .
C35 C 1.4552(4) 0.56049(16) 0.89563(16) 0.0496 1.0000 Uani . . . . . .
C36 C 1.3635(3) 0.55035(14) 0.87651(15) 0.0418 1.0000 Uani . . . . . .
C37 C 0.7377(3) 0.53646(11) 0.69132(13) 0.0266 1.0000 Uani . . . . . .
O38 O 0.7389(2) 0.49645(8) 0.69350(9) 0.0321 1.0000 Uani . . . . . .
C39 C 0.6372(3) 0.54964(12) 0.66993(13) 0.0286 1.0000 Uani . . . . . .
C40 C 0.5555(3) 0.55935(13) 0.69431(14) 0.0357 1.0000 Uani . . . . . .
C41 C 0.4644(3) 0.57046(15) 0.67480(15) 0.0425 1.0000 Uani . . . . . .
C42 C 0.4548(3) 0.57184(16) 0.62994(17) 0.0500 1.0000 Uani . . . . . .
C43 C 0.5344(3) 0.56164(17) 0.60495(16) 0.0521 1.0000 Uani . . . . . .
C44 C 0.6259(3) 0.55052(14) 0.62480(15) 0.0415 1.0000 Uani . . . . . .
O45 O 1.17526(19) 0.64231(7) 0.71017(9) 0.0292 1.0000 Uani D . . . . .
C46 C 1.2690(3) 0.66413(16) 0.71289(17) 0.0347 0.812(7) Uani D U P 1 1 .
C47 C 1.3245(3) 0.66202(17) 0.67064(16) 0.0421 0.812(7) Uani D U P 1 1 .
C48 C 1.4332(4) 0.6770(2) 0.6762(3) 0.0588 0.812(7) Uani D U P 1 1 .
C346 C 1.2670(11) 0.6605(9) 0.6936(5) 0.0348 0.188(7) Uani D U P 1 2 .
C347 C 1.3507(12) 0.6635(8) 0.7279(6) 0.0483 0.188(7) Uani D U P 1 2 .
C348 C 1.4420(13) 0.6829(9) 0.7075(9) 0.0542 0.188(7) Uani D U P 1 2 .
O49 O 1.0143(2) 0.64162(8) 0.83406(9) 0.0329 1.0000 Uani D . . . . .
C50 C 1.0681(3) 0.66884(15) 0.86175(16) 0.0316 0.804(8) Uani D U P 2 1 .
C51 C 1.0066(4) 0.67850(16) 0.90060(15) 0.0380 0.804(8) Uani D U P 2 1 .
C52 C 0.9105(4) 0.7002(2) 0.8874(2) 0.0433 0.804(8) Uani D U P 2 1 .
C350 C 1.0443(18) 0.6593(4) 0.8760(4) 0.0317 0.196(8) Uani D U P 2 2 .
C351 C 1.0146(15) 0.7002(4) 0.8749(8) 0.0498 0.196(8) Uani D U P 2 2 .
C352 C 0.8985(16) 0.7030(9) 0.8719(11) 0.0434 0.196(8) Uani D U P 2 2 .
O53 O 0.80609(19) 0.64154(7) 0.79027(9) 0.0293 1.0000 Uani D . . . . .
C54 C 0.7095(7) 0.6620(4) 0.7889(3) 0.0355 0.451(7) Uani D U P 3 1 .
C55 C 0.6570(6) 0.6602(3) 0.8320(3) 0.0446 0.451(7) Uani D U P 3 1 .
C56 C 0.5479(7) 0.6748(4) 0.8266(5) 0.0669 0.451(7) Uani D U P 3 1 .
C354 C 0.7166(5) 0.6603(4) 0.8074(3) 0.0353 0.549(7) Uani D U P 3 2 .
C355 C 0.6300(5) 0.6635(3) 0.7742(2) 0.0426 0.549(7) Uani D U P 3 2 .
C356 C 0.5380(6) 0.6803(4) 0.7968(4) 0.0647 0.549(7) Uani D U P 3 2 .
O57 O 0.9667(2) 0.64153(8) 0.66411(9) 0.0340 1.0000 Uani D U . . . .
C58 C 0.9362(5) 0.66058(14) 0.62301(18) 0.0408 0.745(8) Uani D U P 4 1 .
C59 C 0.9664(4) 0.70139(14) 0.6248(2) 0.0428 0.745(8) Uani D U P 4 1 .
C60 C 1.0816(5) 0.7058(4) 0.6297(3) 0.0471 0.745(8) Uani D U P 4 1 .
C358 C 0.9129(11) 0.6707(5) 0.6388(6) 0.0409 0.255(8) Uani D U P 4 2 .
C359 C 0.9790(13) 0.6806(5) 0.6013(5) 0.0460 0.255(8) Uani D U P 4 2 .
C360 C 1.070(2) 0.7035(13) 0.6190(12) 0.0472 0.255(8) Uani D U P 4 2 .
C101 C 1.3328(3) 0.33043(13) 0.80928(13) 0.0318 1.0000 Uani . . . . . .
C102 C 1.4418(3) 0.34218(14) 0.80221(14) 0.0358 1.0000 Uani . . . . . .
C103 C 1.4931(3) 0.34216(13) 0.84744(13) 0.0307 1.0000 Uani . . . . . .
C104 C 1.5228(3) 0.30797(13) 0.86651(14) 0.0321 1.0000 Uani . . . . . .
C105 C 1.5479(3) 0.30534(13) 0.91052(14) 0.0332 1.0000 Uani . . . . . .
C106 C 1.5401(3) 0.33639(12) 0.93684(13) 0.0306 1.0000 Uani . . . . . .
C107 C 1.5150(3) 0.37116(12) 0.91871(13) 0.0305 1.0000 Uani . . . . . .
C108 C 1.4972(3) 0.40366(12) 0.94902(14) 0.0311 1.0000 Uani . . . . . .
C109 C 1.4328(3) 0.38862(12) 0.98544(13) 0.0308 1.0000 Uani . . . . . .
C110 C 1.4602(3) 0.35466(13) 1.00423(13) 0.0331 1.0000 Uani . . . . . .
C111 C 1.3989(3) 0.33846(13) 1.03461(14) 0.0360 1.0000 Uani . . . . . .
C112 C 1.3041(3) 0.35388(13) 1.04266(14) 0.0371 1.0000 Uani . . . . . .
C113 C 1.2717(3) 0.38652(13) 1.02111(13) 0.0318 1.0000 Uani . . . . . .
C114 C 1.1589(3) 0.39642(13) 1.01932(13) 0.0330 1.0000 Uani . . . . . .
C115 C 1.1103(3) 0.37299(12) 0.98267(13) 0.0299 1.0000 Uani . . . . . .
C116 C 1.0897(3) 0.33538(13) 0.98979(13) 0.0327 1.0000 Uani . . . . . .
C117 C 1.0654(3) 0.31129(13) 0.95576(13) 0.0323 1.0000 Uani . . . . . .
C118 C 1.0676(3) 0.32380(12) 0.91341(13) 0.0283 1.0000 Uani . . . . . .
C119 C 1.0845(3) 0.36209(12) 0.90533(13) 0.0280 1.0000 Uani . . . . . .
C120 C 1.0981(3) 0.37362(12) 0.85855(13) 0.0289 1.0000 Uani . . . . . .
C121 C 1.1690(3) 0.34559(12) 0.83886(12) 0.0272 1.0000 Uani . . . . . .
C122 C 1.1512(3) 0.30782(13) 0.84669(13) 0.0307 1.0000 Uani . . . . . .
C123 C 1.2194(3) 0.28106(13) 0.83235(13) 0.0342 1.0000 Uani . . . . . .
C124 C 1.3102(3) 0.29282(13) 0.81444(13) 0.0330 1.0000 Uani . . . . . .
C125 C 1.4962(3) 0.37391(12) 0.87391(14) 0.0302 1.0000 Uani . . . . . .
C126 C 1.3400(3) 0.40492(13) 0.99553(13) 0.0317 1.0000 Uani . . . . . .
C127 C 1.1000(3) 0.38644(12) 0.94030(13) 0.0292 1.0000 Uani . . . . . .
C128 C 1.2580(3) 0.35670(13) 0.81884(12) 0.0290 1.0000 Uani . . . . . .
C129 C 1.5530(3) 0.33472(12) 0.98652(14) 0.0332 1.0000 Uani . . . . . .
O130 O 1.5543(2) 0.29613(9) 0.99900(10) 0.0408 1.0000 Uani . . . . . .
C131 C 1.6544(3) 0.35259(13) 1.00164(14) 0.0354 1.0000 Uani . . . . . .
C132 C 1.7382(4) 0.34962(18) 0.97613(18) 0.0607 1.0000 Uani . . . . . .
C133 C 1.8302(4) 0.3646(2) 0.9898(2) 0.0713 1.0000 Uani . . . . . .
C134 C 1.8402(4) 0.38113(15) 1.02996(17) 0.0487 1.0000 Uani . . . . . .
C135 C 1.7576(4) 0.38417(15) 1.05558(16) 0.0471 1.0000 Uani . . . . . .
C136 C 1.6649(4) 0.37004(14) 1.04145(15) 0.0431 1.0000 Uani . . . . . .
C137 C 1.0603(3) 0.29789(12) 0.87388(13) 0.0293 1.0000 Uani . . . . . .
O138 O 1.0681(2) 0.25945(8) 0.88677(9) 0.0359 1.0000 Uani . . . . . .
C139 C 0.9598(3) 0.30236(12) 0.84862(13) 0.0310 1.0000 Uani . . . . . .
C140 C 0.8743(3) 0.31576(15) 0.86801(15) 0.0433 1.0000 Uani . . . . . .
C141 C 0.7824(3) 0.31828(17) 0.84537(17) 0.0498 1.0000 Uani . . . . . .
C142 C 0.7750(3) 0.30694(16) 0.80268(16) 0.0487 1.0000 Uani . . . . . .
C143 C 0.8592(4) 0.29364(18) 0.78255(17) 0.0548 1.0000 Uani . . . . . .
C144 C 0.9515(3) 0.29134(16) 0.80545(15) 0.0466 1.0000 Uani . . . . . .
O145 O 1.4744(2) 0.40864(8) 0.85568(9) 0.0347 1.0000 Uani . . . . . .
C146 C 1.5656(4) 0.43221(15) 0.85193(18) 0.0497 1.0000 Uani . . . . . .
C147 C 1.5377(4) 0.46855(15) 0.83175(17) 0.0487 1.0000 Uani . . . . . .
C148 C 1.5049(5) 0.46476(16) 0.78465(18) 0.0597 1.0000 Uani . . . . . .
O149 O 1.3129(2) 0.43897(8) 0.97664(9) 0.0336 1.0000 Uani D . . . . .
C150 C 1.3428(5) 0.46962(13) 1.00601(19) 0.0425 0.707(6) Uani D U P 5 1 .
C151 C 1.3215(5) 0.50600(18) 0.9824(3) 0.0532 0.707(6) Uani D U P 5 1 .
C152 C 1.2078(5) 0.5104(2) 0.9716(3) 0.0538 0.707(6) Uani D U P 5 1 .
C450 C 1.3810(9) 0.4718(3) 0.9796(5) 0.0426 0.293(6) Uani D U P 5 2 .
C451 C 1.3276(17) 0.5040(3) 1.0009(5) 0.0532 0.293(6) Uani D U P 5 2 .
C452 C 1.3174(17) 0.4960(6) 1.0497(5) 0.0773 0.293(6) Uani D U P 5 2 .
O153 O 1.1099(2) 0.42455(8) 0.93222(9) 0.0334 1.0000 Uani D . . . . .
C154 C 1.0151(4) 0.44506(18) 0.9387(2) 0.0398 0.726(5) Uani D U P 6 1 .
C155 C 0.9391(4) 0.43893(19) 0.90169(19) 0.0438 0.726(5) Uani D U P 6 1 .
C156 C 0.8372(4) 0.4573(2) 0.9122(2) 0.0522 0.726(5) Uani D U P 6 1 .
C454 C 1.0179(8) 0.4433(5) 0.9148(4) 0.0398 0.274(5) Uani D U P 6 2 .
C455 C 0.9317(8) 0.4411(5) 0.9459(5) 0.0439 0.274(5) Uani D U P 6 2 .
C456 C 0.9520(15) 0.4668(6) 0.9853(6) 0.0710 0.274(5) Uani D U P 6 2 .
O157 O 1.2756(2) 0.39438(8) 0.81229(8) 0.0316 1.0000 Uani D . . . . .
C158 C 1.2587(4) 0.40656(18) 0.76723(14) 0.0378 0.782(7) Uani D U P 7 1 .
C159 C 1.1485(4) 0.4059(2) 0.75397(18) 0.0526 0.782(7) Uani D U P 7 1 .
C160 C 1.1371(6) 0.4188(4) 0.7063(2) 0.0538 0.782(7) Uani D U P 7 1 .
C458 C 1.2070(12) 0.4099(6) 0.7779(4) 0.0378 0.218(7) Uani D U P 7 2 .
C459 C 1.2395(14) 0.3971(7) 0.7337(4) 0.0496 0.218(7) Uani D U P 7 2 .
C460 C 1.170(3) 0.4147(14) 0.6983(6) 0.0537 0.218(7) Uani D U P 7 2 .
C201 C 0.7398(3) 0.38203(13) 0.47677(13) 0.0321 1.0000 Uani . . . . . .
C202 C 0.8513(3) 0.39245(13) 0.47762(14) 0.0336 1.0000 Uani . . . . . .
C203 C 0.9032(3) 0.36910(13) 0.51345(13) 0.0301 1.0000 Uani . . . . . .
C204 C 0.9291(3) 0.33204(13) 0.50555(13) 0.0321 1.0000 Uani . . . . . .
C205 C 0.9554(3) 0.30769(13) 0.53884(13) 0.0320 1.0000 Uani . . . . . .
C206 C 0.9521(3) 0.31977(12) 0.58147(13) 0.0292 1.0000 Uani . . . . . .
C207 C 0.9308(3) 0.35730(13) 0.59036(13) 0.0301 1.0000 Uani . . . . . .
C208 C 0.9166(3) 0.36830(13) 0.63774(13) 0.0321 1.0000 Uani . . . . . .
C209 C 0.8491(3) 0.33849(13) 0.65680(13) 0.0333 1.0000 Uani . . . . . .
C210 C 0.8696(3) 0.30142(13) 0.64770(13) 0.0321 1.0000 Uani . . . . . .
C211 C 0.8034(3) 0.27328(14) 0.66015(14) 0.0362 1.0000 Uani . . . . . .
C212 C 0.7126(3) 0.28321(14) 0.67808(14) 0.0385 1.0000 Uani . . . . . .
C213 C 0.6864(3) 0.32025(14) 0.68519(13) 0.0360 1.0000 Uani . . . . . .
C214 C 0.5775(3) 0.33115(15) 0.69423(14) 0.0394 1.0000 Uani . . . . . .
C215 C 0.5221(3) 0.33360(13) 0.65025(13) 0.0321 1.0000 Uani . . . . . .
C216 C 0.4878(3) 0.30099(13) 0.63031(14) 0.0315 1.0000 Uani . . . . . .
C217 C 0.4609(3) 0.29950(13) 0.58618(13) 0.0310 1.0000 Uani . . . . . .
C218 C 0.4704(3) 0.33121(12) 0.56097(13) 0.0288 1.0000 Uani . . . . . .
C219 C 0.4987(3) 0.36508(12) 0.58060(13) 0.0314 1.0000 Uani . . . . . .
C220 C 0.5173(3) 0.39846(12) 0.55121(14) 0.0330 1.0000 Uani . . . . . .
C221 C 0.5797(3) 0.38394(12) 0.51401(13) 0.0294 1.0000 Uani . . . . . .
C222 C 0.5497(3) 0.35039(13) 0.49376(13) 0.0311 1.0000 Uani . . . . . .
C223 C 0.6100(3) 0.33489(13) 0.46252(13) 0.0350 1.0000 Uani . . . . . .
C224 C 0.7048(3) 0.35014(13) 0.45499(13) 0.0347 1.0000 Uani . . . . . .
C225 C 0.9118(3) 0.38190(12) 0.55632(14) 0.0298 1.0000 Uani . . . . . .
C226 C 0.7597(3) 0.34805(13) 0.67686(13) 0.0343 1.0000 Uani . . . . . .
C227 C 0.5204(3) 0.36623(13) 0.62495(14) 0.0336 1.0000 Uani . . . . . .
C228 C 0.6725(3) 0.40005(12) 0.50354(13) 0.0311 1.0000 Uani . . . . . .
C229 C 0.9619(3) 0.29295(13) 0.62041(14) 0.0323 1.0000 Uani . . . . . .
O230 O 0.9590(2) 0.25471(8) 0.60702(9) 0.0363 1.0000 Uani . . . . . .
C231 C 1.0618(3) 0.29912(12) 0.64667(14) 0.0318 1.0000 Uani . . . . . .
C232 C 1.0711(4) 0.28720(17) 0.68913(16) 0.0532 1.0000 Uani . . . . . .
C233 C 1.1620(4) 0.2910(2) 0.71233(17) 0.0647 1.0000 Uani . . . . . .
C234 C 1.2441(3) 0.30751(17) 0.69316(17) 0.0523 1.0000 Uani . . . . . .
C235 C 1.2355(3) 0.31975(15) 0.65129(16) 0.0450 1.0000 Uani . . . . . .
C236 C 1.1445(3) 0.31559(14) 0.62771(15) 0.0374 1.0000 Uani . . . . . .
C237 C 0.4556(3) 0.33156(12) 0.51132(14) 0.0319 1.0000 Uani . . . . . .
O238 O 0.4490(2) 0.29354(8) 0.49636(9) 0.0360 1.0000 Uani . . . . . .
C239 C 0.3576(3) 0.35181(13) 0.49719(14) 0.0342 1.0000 Uani . . . . . .
C240 C 0.2765(3) 0.35418(17) 0.52500(16) 0.0502 1.0000 Uani . . . . . .
C241 C 0.1855(4) 0.37044(18) 0.51153(17) 0.0569 1.0000 Uani . . . . . .
C242 C 0.1755(4) 0.38450(16) 0.46984(17) 0.0517 1.0000 Uani . . . . . .
C243 C 0.2558(4) 0.38307(15) 0.44207(16) 0.0458 1.0000 Uani . . . . . .
C244 C 0.3467(3) 0.36677(14) 0.45570(15) 0.0401 1.0000 Uani . . . . . .
O245 O 0.8932(2) 0.41938(8) 0.56552(9) 0.0355 1.0000 Uani D . . . . .
C246 C 0.9790(4) 0.44437(18) 0.5584(2) 0.0452 0.694(7) Uani D U P 8 1 .
C247 C 1.0561(4) 0.4409(2) 0.5953(2) 0.0561 0.694(7) Uani D U P 8 1 .
C248 C 1.1539(5) 0.4612(3) 0.5836(3) 0.1253 0.694(7) Uani D U P 8 1 .
C546 C 0.9818(8) 0.4385(4) 0.5857(4) 0.0450 0.306(7) Uani D U P 8 2 .
C547 C 1.0517(9) 0.4535(6) 0.5518(4) 0.0639 0.306(7) Uani D U P 8 2 .
C548 C 1.1462(5) 0.4693(3) 0.5757(3) 0.1254 0.306(7) Uani D U P 8 2 .
O249 O 0.7385(2) 0.38537(10) 0.68517(10) 0.0481 1.0000 Uani D . . . . .
C250 C 0.7428(5) 0.4015(3) 0.72892(19) 0.0507 0.565(9) Uani D U P 9 1 .
C251 C 0.8524(5) 0.4053(3) 0.7427(2) 0.0563 0.565(9) Uani D U P 9 1 .
C252 C 0.8585(5) 0.4185(2) 0.79050(18) 0.0647 0.565(9) Uani D U P 9 1 .
C550 C 0.8121(6) 0.3974(4) 0.7200(3) 0.0562 0.435(9) Uani D U P 9 2 .
C551 C 0.7587(6) 0.4074(4) 0.7611(3) 0.0522 0.435(9) Uani D U P 9 2 .
C552 C 0.8327(5) 0.4192(2) 0.79776(18) 0.0646 0.435(9) Uani D U P 9 2 .
O253 O 0.5476(3) 0.40040(9) 0.64256(10) 0.0491 1.0000 Uani D U . . . .
C254 C 0.4845(5) 0.41623(17) 0.67656(18) 0.0846 0.495(10) Uani D U P 10 1 .
C255 C 0.4622(8) 0.4571(2) 0.6687(3) 0.0572 0.495(10) Uani D U P 10 1 .
C256 C 0.3913(12) 0.4600(4) 0.6284(4) 0.0863 0.495(10) Uani D U P 10 1 .
C554 C 0.4797(5) 0.41346(17) 0.67591(18) 0.0848 0.505(10) Uani D U P 10 2 .
C555 C 0.4014(7) 0.4360(3) 0.6512(4) 0.0740 0.505(10) Uani D U P 10 2 .
C556 C 0.4463(11) 0.4727(3) 0.6339(5) 0.0874 0.505(10) Uani D U P 10 2 .
O257 O 0.7002(2) 0.43352(8) 0.52311(10) 0.0380 1.0000 Uani D . . . . .
C258 C 0.6562(5) 0.46534(11) 0.49920(19) 0.0495 0.689(9) Uani D U P 11 1 .
C259 C 0.6851(8) 0.50004(17) 0.5238(3) 0.0584 0.689(9) Uani D U P 11 1 .
C260 C 0.6456(7) 0.5328(2) 0.4962(3) 0.0734 0.689(9) Uani D U P 11 1 .
C558 C 0.6814(5) 0.46306(11) 0.49021(19) 0.0495 0.311(9) Uani D U P 11 2 .
C559 C 0.6810(14) 0.5010(3) 0.5118(7) 0.0584 0.311(9) Uani D U P 11 2 .
C560 C 0.7887(15) 0.5098(5) 0.5292(7) 0.0754 0.311(9) Uani D U P 11 2 .
C701 C 1.0028(7) 0.5007(2) 0.7494(3) 0.0967 0.528(12) Uani D U P 12 1 .
O702 O 1.0457(9) 0.4742(3) 0.7791(4) 0.1214 0.528(12) Uani D . P 12 1 .
C801 C 0.9827(7) 0.5029(2) 0.7522(3) 0.0968 0.472(12) Uani D U P 12 2 .
O802 O 0.9408(9) 0.4738(3) 0.7256(4) 0.1215 0.472(12) Uani D . P 12 2 .
C703 C 1.3110(3) 0.28237(15) 0.94885(17) 0.0353 0.401(7) Uani D U P 13 1 .
O704 O 1.3794(5) 0.2614(2) 0.9758(3) 0.0490 0.401(7) Uani D . P 13 1 .
C803 C 1.3094(3) 0.27317(15) 0.94312(17) 0.0354 0.599(7) Uani D U P 13 2 .
O804 O 1.2308(3) 0.24622(13) 0.94156(16) 0.0342 0.599(7) Uani D . P 13 2 .
C705 C 0.7025(3) 0.27944(15) 0.54974(16) 0.0411 0.582(7) Uani D U P 14 1 .
O706 O 0.6388(3) 0.25953(14) 0.52001(15) 0.0350 0.582(7) Uani D U P 14 1 .
C805 C 0.7127(3) 0.27379(15) 0.55406(16) 0.0413 0.418(7) Uani D U P 14 2 .
O806 O 0.7862(5) 0.24472(19) 0.5540(3) 0.0455 0.418(7) Uani D . P 14 2 .
C707 C 1.1992(5) 0.2727(2) 0.4761(2) 0.0578 0.727(7) Uani D U P 15 1 .
O708 O 1.2563(4) 0.26594(18) 0.51554(17) 0.0701 0.727(7) Uani D U P 15 1 .
C807 C 1.2543(15) 0.2339(7) 0.4803(6) 0.0670 0.273(7) Uani D U P 15 2 .
O808 O 1.3082(13) 0.2298(6) 0.5207(6) 0.0966 0.273(7) Uani D U P 15 2 .
C709 C 1.2038(6) 0.2146(2) 0.6082(3) 0.0710 0.870(14) Uani D U P 16 1 .
O710 O 1.1405(4) 0.23016(16) 0.57502(15) 0.0453 0.870(14) Uani D U P 16 1 .
C809 C 1.165(4) 0.212(2) 0.6252(15) 0.0710 0.130(14) Uani D U P 16 2 .
O810 O 1.101(3) 0.2156(10) 0.5874(10) 0.0425 0.130(14) Uani D U P 16 2 .
C901 C 0.9712(4) 0.69659(13) 0.7491(3) 0.0512 0.804(4) Uani D U P 17 1 .
Cl902 Cl 1.0706(2) 0.72775(6) 0.76460(7) 0.0643 0.804(4) Uani D U P 17 1 .
Cl903 Cl 0.8630(2) 0.72234(6) 0.73164(7) 0.0683 0.804(4) Uani D U P 17 1 .
C911 C 1.0172(14) 0.6970(3) 0.7533(14) 0.0512 0.196(4) Uani D U P 17 2 .
Cl912 Cl 1.1264(9) 0.7218(3) 0.7712(3) 0.0653 0.196(4) Uani D U P 17 2 .
Cl913 Cl 0.9201(9) 0.7291(3) 0.7384(3) 0.0690 0.196(4) Uani D U P 17 2 .
O904 O 1.2925(2) 0.45534(9) 0.87960(10) 0.0435 1.0000 Uani . . . . . .
O908 O 0.7212(3) 0.45039(9) 0.62157(11) 0.0488 1.0000 Uani . . . . . .
C914 C 0.3306(5) 0.2872(2) 0.3785(2) 0.0822 1.0000 Uani . . . . . .
O915 O 0.4014(3) 0.27687(16) 0.41148(14) 0.1023 1.0000 Uani . . . . . .
H21 H 1.1320 0.6189 0.6343 0.0349 1.0000 Uiso R . . . . .
H22 H 1.1581 0.5791 0.6139 0.0344 1.0000 Uiso R . . . . .
H41 H 1.2067 0.5260 0.6632 0.0365 1.0000 Uiso R . . . . .
H51 H 1.2580 0.5046 0.7316 0.0368 1.0000 Uiso R . . . . .
H81 H 1.2636 0.6194 0.8124 0.0347 1.0000 Uiso R . . . . .
H82 H 1.1659 0.6376 0.7897 0.0352 1.0000 Uiso R . . . . .
H111 H 1.1137 0.5057 0.8629 0.0414 1.0000 Uiso R . . . . .
H121 H 0.9570 0.5278 0.8834 0.0418 1.0000 Uiso R . . . . .
H141 H 0.8510 0.6182 0.8671 0.0365 1.0000 Uiso R . . . . .
H142 H 0.8273 0.5781 0.8874 0.0364 1.0000 Uiso R . . . . .
H161 H 0.7837 0.5253 0.8379 0.0359 1.0000 Uiso R . . . . .
H171 H 0.7322 0.5027 0.7703 0.0342 1.0000 Uiso R . . . . .
H201 H 0.8172 0.6365 0.7104 0.0330 1.0000 Uiso R . . . . .
H202 H 0.7193 0.6178 0.6885 0.0329 1.0000 Uiso R . . . . .
H231 H 0.8776 0.5049 0.6399 0.0380 1.0000 Uiso R . . . . .
H241 H 1.0343 0.5272 0.6194 0.0385 1.0000 Uiso R . . . . .
H321 H 1.4259 0.5624 0.7766 0.0427 1.0000 Uiso R . . . . .
H331 H 1.5773 0.5791 0.8093 0.0489 1.0000 Uiso R . . . . .
H341 H 1.5943 0.5789 0.8846 0.0533 1.0000 Uiso R . . . . .
H351 H 1.4622 0.5606 0.9262 0.0599 1.0000 Uiso R . . . . .
H361 H 1.3100 0.5431 0.8945 0.0481 1.0000 Uiso R . . . . .
H401 H 0.5625 0.5590 0.7251 0.0417 1.0000 Uiso R . . . . .
H411 H 0.4090 0.5770 0.6920 0.0518 1.0000 Uiso R . . . . .
H421 H 0.3946 0.5797 0.6166 0.0586 1.0000 Uiso R . . . . .
H431 H 0.5291 0.5621 0.5746 0.0596 1.0000 Uiso R . . . . .
H441 H 0.6805 0.5437 0.6074 0.0495 1.0000 Uiso R . . . . .
H461 H 1.2509 0.6903 0.7200 0.0450 0.812(7) Uiso R . P 1 1 .
H462 H 1.3115 0.6539 0.7365 0.0453 0.812(7) Uiso R . P 1 1 .
H472 H 1.2892 0.6770 0.6481 0.0520 0.812(7) Uiso R . P 1 1 .
H471 H 1.3276 0.6361 0.6610 0.0524 0.812(7) Uiso R . P 1 1 .
H483 H 1.4674 0.6762 0.6487 0.0957 0.812(7) Uiso R . P 1 1 .
H481 H 1.4312 0.7024 0.6868 0.0958 0.812(7) Uiso R . P 1 1 .
H482 H 1.4688 0.6617 0.6970 0.0958 0.812(7) Uiso R . P 1 1 .
H3461 H 1.2501 0.6856 0.6833 0.0449 0.188(7) Uiso R . P 1 2 .
H3462 H 1.2912 0.6456 0.6697 0.0450 0.188(7) Uiso R . P 1 2 .
H3471 H 1.3255 0.6768 0.7529 0.0490 0.188(7) Uiso R . P 1 2 .
H3472 H 1.3721 0.6385 0.7364 0.0490 0.188(7) Uiso R . P 1 2 .
H3481 H 1.4892 0.6889 0.7307 0.0910 0.188(7) Uiso R . P 1 2 .
H3483 H 1.4189 0.7056 0.6939 0.0909 0.188(7) Uiso R . P 1 2 .
H3482 H 1.4750 0.6676 0.6864 0.0910 0.188(7) Uiso R . P 1 2 .
H502 H 1.1327 0.6583 0.8714 0.0427 0.804(8) Uiso R . P 2 1 .
H501 H 1.0759 0.6920 0.8442 0.0430 0.804(8) Uiso R . P 2 1 .
H511 H 1.0487 0.6942 0.9200 0.0500 0.804(8) Uiso R . P 2 1 .
H512 H 0.9875 0.6551 0.9151 0.0501 0.804(8) Uiso R . P 2 1 .
H523 H 0.8693 0.7050 0.9127 0.0672 0.804(8) Uiso R . P 2 1 .
H522 H 0.9327 0.7239 0.8747 0.0670 0.804(8) Uiso R . P 2 1 .
H521 H 0.8717 0.6851 0.8659 0.0672 0.804(8) Uiso R . P 2 1 .
H3502 H 1.1166 0.6571 0.8813 0.0429 0.196(8) Uiso R . P 2 2 .
H3501 H 1.0093 0.6467 0.8991 0.0430 0.196(8) Uiso R . P 2 2 .
H3512 H 1.0327 0.7122 0.9023 0.0530 0.196(8) Uiso R . P 2 2 .
H3511 H 1.0489 0.7125 0.8514 0.0529 0.196(8) Uiso R . P 2 2 .
H3521 H 0.8754 0.7276 0.8798 0.0670 0.196(8) Uiso R . P 2 2 .
H3522 H 0.8639 0.6844 0.8886 0.0670 0.196(8) Uiso R . P 2 2 .
H3523 H 0.8847 0.6988 0.8413 0.0670 0.196(8) Uiso R . P 2 2 .
H541 H 0.7242 0.6881 0.7819 0.0439 0.451(7) Uiso R . P 3 1 .
H542 H 0.6666 0.6511 0.7659 0.0441 0.451(7) Uiso R . P 3 1 .
H551 H 0.6936 0.6754 0.8533 0.0510 0.451(7) Uiso R . P 3 1 .
H552 H 0.6553 0.6344 0.8418 0.0510 0.451(7) Uiso R . P 3 1 .
H561 H 0.5149 0.6740 0.8539 0.1050 0.451(7) Uiso R . P 3 1 .
H563 H 0.5491 0.7003 0.8166 0.1049 0.451(7) Uiso R . P 3 1 .
H562 H 0.5103 0.6598 0.8058 0.1049 0.451(7) Uiso R . P 3 1 .
H3542 H 0.7376 0.6854 0.8159 0.0440 0.549(7) Uiso R . P 3 2 .
H3541 H 0.6941 0.6463 0.8326 0.0440 0.549(7) Uiso R . P 3 2 .
H3552 H 0.6508 0.6796 0.7502 0.0499 0.549(7) Uiso R . P 3 2 .
H3551 H 0.6142 0.6387 0.7625 0.0500 0.549(7) Uiso R . P 3 2 .
H3563 H 0.4841 0.6832 0.7756 0.0980 0.549(7) Uiso R . P 3 2 .
H3561 H 0.5551 0.7042 0.8091 0.0979 0.549(7) Uiso R . P 3 2 .
H3562 H 0.5164 0.6639 0.8194 0.0980 0.549(7) Uiso R . P 3 2 .
H582 H 0.8631 0.6583 0.6190 0.0521 0.745(8) Uiso R . P 4 1 .
H581 H 0.9721 0.6483 0.5991 0.0520 0.745(8) Uiso R . P 4 1 .
H591 H 0.9373 0.7123 0.6518 0.0543 0.745(8) Uiso R . P 4 1 .
H592 H 0.9414 0.7141 0.5979 0.0539 0.745(8) Uiso R . P 4 1 .
H601 H 1.1000 0.7322 0.6273 0.0681 0.745(8) Uiso R . P 4 1 .
H603 H 1.1031 0.6965 0.6578 0.0682 0.745(8) Uiso R . P 4 1 .
H602 H 1.1146 0.6915 0.6068 0.0681 0.745(8) Uiso R . P 4 1 .
H3582 H 0.9053 0.6929 0.6571 0.0520 0.255(8) Uiso R . P 4 2 .
H3581 H 0.8466 0.6619 0.6293 0.0520 0.255(8) Uiso R . P 4 2 .
H3591 H 0.9412 0.6957 0.5801 0.0569 0.255(8) Uiso R . P 4 2 .
H3592 H 1.0002 0.6573 0.5877 0.0569 0.255(8) Uiso R . P 4 2 .
H3603 H 1.0943 0.7189 0.5958 0.0680 0.255(8) Uiso R . P 4 2 .
H3602 H 1.0522 0.7190 0.6434 0.0681 0.255(8) Uiso R . P 4 2 .
H3601 H 1.1213 0.6857 0.6280 0.0680 0.255(8) Uiso R . P 4 2 .
H1022 H 1.4437 0.3676 0.7885 0.0431 1.0000 Uiso R . . . . .
H1021 H 1.4742 0.3241 0.7828 0.0427 1.0000 Uiso R . . . . .
H1041 H 1.5253 0.2870 0.8491 0.0390 1.0000 Uiso R . . . . .
H1051 H 1.5676 0.2822 0.9224 0.0402 1.0000 Uiso R . . . . .
H1081 H 1.5612 0.4132 0.9608 0.0391 1.0000 Uiso R . . . . .
H1082 H 1.4617 0.4236 0.9340 0.0389 1.0000 Uiso R . . . . .
H1111 H 1.4204 0.3173 1.0490 0.0435 1.0000 Uiso R . . . . .
H1121 H 1.2615 0.3421 1.0622 0.0433 1.0000 Uiso R . . . . .
H1142 H 1.1284 0.3901 1.0467 0.0401 1.0000 Uiso R . . . . .
H1141 H 1.1503 0.4228 1.0130 0.0407 1.0000 Uiso R . . . . .
H1161 H 1.0930 0.3260 1.0180 0.0409 1.0000 Uiso R . . . . .
H1171 H 1.0474 0.2871 0.9616 0.0387 1.0000 Uiso R . . . . .
H1201 H 1.1272 0.3985 0.8574 0.0354 1.0000 Uiso R . . . . .
H1202 H 1.0335 0.3730 0.8426 0.0353 1.0000 Uiso R . . . . .
H1231 H 1.2052 0.2559 0.8360 0.0401 1.0000 Uiso R . . . . .
H1241 H 1.3555 0.2749 0.8055 0.0422 1.0000 Uiso R . . . . .
H1321 H 1.7314 0.3385 0.9486 0.0716 1.0000 Uiso R . . . . .
H1331 H 1.8861 0.3631 0.9714 0.0852 1.0000 Uiso R . . . . .
H1341 H 1.9028 0.3906 1.0393 0.0611 1.0000 Uiso R . . . . .
H1351 H 1.7623 0.3947 1.0837 0.0579 1.0000 Uiso R . . . . .
H1361 H 1.6097 0.3724 1.0591 0.0507 1.0000 Uiso R . . . . .
H1401 H 0.8784 0.3237 0.8966 0.0516 1.0000 Uiso R . . . . .
H1411 H 0.7264 0.3276 0.8596 0.0604 1.0000 Uiso R . . . . .
H1421 H 0.7135 0.3079 0.7874 0.0568 1.0000 Uiso R . . . . .
H1431 H 0.8535 0.2858 0.7532 0.0671 1.0000 Uiso R . . . . .
H1441 H 1.0087 0.2822 0.7913 0.0561 1.0000 Uiso R . . . . .
H1462 H 1.5970 0.4375 0.8808 0.0643 1.0000 Uiso R . . . . .
H1461 H 1.6142 0.4194 0.8327 0.0640 1.0000 Uiso R . . . . .
H1471 H 1.5978 0.4848 0.8345 0.0621 1.0000 Uiso R . . . . .
H1472 H 1.4836 0.4796 0.8490 0.0622 1.0000 Uiso R . . . . .
H1482 H 1.4838 0.4895 0.7726 0.0974 1.0000 Uiso R . . . . .
H1483 H 1.5620 0.4553 0.7666 0.0971 1.0000 Uiso R . . . . .
H1481 H 1.4471 0.4468 0.7814 0.0973 1.0000 Uiso R . . . . .
H1501 H 1.4144 0.4670 1.0129 0.0549 0.707(6) Uiso R . P 5 1 .
H1502 H 1.3044 0.4683 1.0324 0.0546 0.707(6) Uiso R . P 5 1 .
H1511 H 1.3451 0.5272 1.0014 0.0736 0.707(6) Uiso R . P 5 1 .
H1512 H 1.3585 0.5060 0.9554 0.0737 0.707(6) Uiso R . P 5 1 .
H1521 H 1.1951 0.5348 0.9585 0.0873 0.707(6) Uiso R . P 5 1 .
H1522 H 1.1711 0.5088 0.9985 0.0872 0.707(6) Uiso R . P 5 1 .
H1523 H 1.1853 0.4907 0.9516 0.0871 0.707(6) Uiso R . P 5 1 .
H4501 H 1.4416 0.4656 0.9965 0.0548 0.293(6) Uiso R . P 5 2 .
H4502 H 1.3987 0.4792 0.9505 0.0550 0.293(6) Uiso R . P 5 2 .
H4511 H 1.3637 0.5274 0.9961 0.0739 0.293(6) Uiso R . P 5 2 .
H4512 H 1.2600 0.5058 0.9886 0.0740 0.293(6) Uiso R . P 5 2 .
H4521 H 1.2654 0.5115 1.0612 0.1020 0.293(6) Uiso R . P 5 2 .
H4523 H 1.3815 0.5023 1.0632 0.1020 0.293(6) Uiso R . P 5 2 .
H4522 H 1.3022 0.4701 1.0550 0.1021 0.293(6) Uiso R . P 5 2 .
H1542 H 1.0308 0.4717 0.9416 0.0521 0.726(5) Uiso R . P 6 1 .
H1541 H 0.9856 0.4363 0.9660 0.0520 0.726(5) Uiso R . P 6 1 .
H1552 H 0.9664 0.4501 0.8752 0.0568 0.726(5) Uiso R . P 6 1 .
H1551 H 0.9279 0.4118 0.8975 0.0567 0.726(5) Uiso R . P 6 1 .
H1563 H 0.7929 0.4568 0.8867 0.0820 0.726(5) Uiso R . P 6 1 .
H1561 H 0.8490 0.4832 0.9213 0.0819 0.726(5) Uiso R . P 6 1 .
H1562 H 0.8058 0.4440 0.9359 0.0819 0.726(5) Uiso R . P 6 1 .
H4541 H 1.0335 0.4695 0.9092 0.0519 0.274(5) Uiso R . P 6 2 .
H4542 H 0.9973 0.4314 0.8876 0.0520 0.274(5) Uiso R . P 6 2 .
H4551 H 0.9258 0.4154 0.9561 0.0569 0.274(5) Uiso R . P 6 2 .
H4552 H 0.8695 0.4486 0.9312 0.0571 0.274(5) Uiso R . P 6 2 .
H4562 H 0.9508 0.4523 1.0116 0.0970 0.274(5) Uiso R . P 6 2 .
H4563 H 1.0169 0.4788 0.9827 0.0970 0.274(5) Uiso R . P 6 2 .
H4561 H 0.8998 0.4853 0.9856 0.0971 0.274(5) Uiso R . P 6 2 .
H1582 H 1.2834 0.4319 0.7653 0.0462 0.782(7) Uiso R . P 7 1 .
H1581 H 1.2976 0.3901 0.7481 0.0461 0.782(7) Uiso R . P 7 1 .
H1591 H 1.1123 0.4230 0.7725 0.0680 0.782(7) Uiso R . P 7 1 .
H1592 H 1.1228 0.3808 0.7574 0.0682 0.782(7) Uiso R . P 7 1 .
H1602 H 1.0666 0.4220 0.6986 0.0780 0.782(7) Uiso R . P 7 1 .
H1603 H 1.1711 0.4423 0.7024 0.0777 0.782(7) Uiso R . P 7 1 .
H1601 H 1.1662 0.4000 0.6880 0.0778 0.782(7) Uiso R . P 7 1 .
H4581 H 1.2071 0.4371 0.7795 0.0461 0.218(7) Uiso R . P 7 2 .
H4582 H 1.1390 0.4008 0.7823 0.0460 0.218(7) Uiso R . P 7 2 .
H4591 H 1.3093 0.4045 0.7298 0.0670 0.218(7) Uiso R . P 7 2 .
H4592 H 1.2339 0.3701 0.7311 0.0670 0.218(7) Uiso R . P 7 2 .
H4601 H 1.1691 0.3997 0.6724 0.0780 0.218(7) Uiso R . P 7 2 .
H4602 H 1.1954 0.4392 0.6919 0.0780 0.218(7) Uiso R . P 7 2 .
H4603 H 1.1027 0.4169 0.7087 0.0780 0.218(7) Uiso R . P 7 2 .
H2021 H 0.8581 0.4189 0.4841 0.0416 1.0000 Uiso R . . . . .
H2022 H 0.8804 0.3869 0.4497 0.0417 1.0000 Uiso R . . . . .
H2041 H 0.9290 0.3234 0.4765 0.0398 1.0000 Uiso R . . . . .
H2051 H 0.9728 0.2827 0.5328 0.0389 1.0000 Uiso R . . . . .
H2081 H 0.9802 0.3695 0.6541 0.0402 1.0000 Uiso R . . . . .
H2082 H 0.8851 0.3925 0.6391 0.0391 1.0000 Uiso R . . . . .
H2111 H 0.8192 0.2478 0.6562 0.0441 1.0000 Uiso R . . . . .
H2121 H 0.6665 0.2645 0.6862 0.0458 1.0000 Uiso R . . . . .
H2142 H 0.5745 0.3552 0.7083 0.0487 1.0000 Uiso R . . . . .
H2141 H 0.5461 0.3127 0.7122 0.0491 1.0000 Uiso R . . . . .
H2161 H 0.4831 0.2792 0.6471 0.0381 1.0000 Uiso R . . . . .
H2171 H 0.4368 0.2771 0.5738 0.0389 1.0000 Uiso R . . . . .
H2201 H 0.5519 0.4179 0.5677 0.0408 1.0000 Uiso R . . . . .
H2202 H 0.4529 0.4081 0.5402 0.0407 1.0000 Uiso R . . . . .
H2231 H 0.5893 0.3138 0.4469 0.0430 1.0000 Uiso R . . . . .
H2241 H 0.7451 0.3387 0.4338 0.0428 1.0000 Uiso R . . . . .
H2321 H 1.0156 0.2766 0.7021 0.0628 1.0000 Uiso R . . . . .
H2331 H 1.1673 0.2826 0.7407 0.0760 1.0000 Uiso R . . . . .
H2341 H 1.3063 0.3104 0.7093 0.0611 1.0000 Uiso R . . . . .
H2351 H 1.2905 0.3309 0.6379 0.0549 1.0000 Uiso R . . . . .
H2361 H 1.1399 0.3239 0.5985 0.0469 1.0000 Uiso R . . . . .
H2401 H 0.2821 0.3444 0.5530 0.0609 1.0000 Uiso R . . . . .
H2411 H 0.1320 0.3709 0.5302 0.0699 1.0000 Uiso R . . . . .
H2421 H 0.1143 0.3949 0.4603 0.0616 1.0000 Uiso R . . . . .
H2431 H 0.2502 0.3934 0.4145 0.0570 1.0000 Uiso R . . . . .
H2441 H 0.4001 0.3661 0.4369 0.0476 1.0000 Uiso R . . . . .
H2462 H 0.9553 0.4704 0.5559 0.0581 0.694(7) Uiso R . P 8 1 .
H2461 H 1.0105 0.4377 0.5310 0.0578 0.694(7) Uiso R . P 8 1 .
H2471 H 1.0296 0.4516 0.6223 0.0690 0.694(7) Uiso R . P 8 1 .
H2472 H 1.0716 0.4144 0.5994 0.0690 0.694(7) Uiso R . P 8 1 .
H2482 H 1.2044 0.4570 0.6068 0.1883 0.694(7) Uiso R . P 8 1 .
H2481 H 1.1414 0.4879 0.5807 0.1883 0.694(7) Uiso R . P 8 1 .
H2483 H 1.1786 0.4510 0.5560 0.1882 0.694(7) Uiso R . P 8 1 .
H5462 H 0.9590 0.4590 0.6038 0.0581 0.306(7) Uiso R . P 8 2 .
H5461 H 1.0191 0.4206 0.6036 0.0580 0.306(7) Uiso R . P 8 2 .
H5472 H 1.0183 0.4737 0.5353 0.0778 0.306(7) Uiso R . P 8 2 .
H5471 H 1.0704 0.4339 0.5319 0.0780 0.306(7) Uiso R . P 8 2 .
H5483 H 1.1582 0.4949 0.5670 0.1881 0.306(7) Uiso R . P 8 2 .
H5481 H 1.1369 0.4683 0.6068 0.1881 0.306(7) Uiso R . P 8 2 .
H5482 H 1.2035 0.4540 0.5681 0.1881 0.306(7) Uiso R . P 8 2 .
H2501 H 0.7095 0.4260 0.7288 0.0599 0.565(9) Uiso R . P 9 1 .
H2502 H 0.7096 0.3846 0.7488 0.0600 0.565(9) Uiso R . P 9 1 .
H2511 H 0.8848 0.4231 0.7239 0.0681 0.565(9) Uiso R . P 9 1 .
H2512 H 0.8852 0.3812 0.7404 0.0682 0.565(9) Uiso R . P 9 1 .
H2521 H 0.9292 0.4219 0.7992 0.0970 0.565(9) Uiso R . P 9 1 .
H2523 H 0.8236 0.4422 0.7928 0.0970 0.565(9) Uiso R . P 9 1 .
H2522 H 0.8277 0.4004 0.8087 0.0968 0.565(9) Uiso R . P 9 1 .
H5502 H 0.8483 0.4193 0.7106 0.0691 0.435(9) Uiso R . P 9 2 .
H5501 H 0.8596 0.3774 0.7262 0.0691 0.435(9) Uiso R . P 9 2 .
H5511 H 0.7107 0.4276 0.7549 0.0682 0.435(9) Uiso R . P 9 2 .
H5512 H 0.7240 0.3850 0.7707 0.0681 0.435(9) Uiso R . P 9 2 .
H5523 H 0.8326 0.4014 0.8210 0.0970 0.435(9) Uiso R . P 9 2 .
H5521 H 0.8119 0.4433 0.8083 0.0970 0.435(9) Uiso R . P 9 2 .
H5522 H 0.8996 0.4213 0.7865 0.0972 0.435(9) Uiso R . P 9 2 .
H2541 H 0.5203 0.4137 0.7051 0.1054 0.495(10) Uiso R . P 10 1 .
H2542 H 0.4199 0.4029 0.6756 0.1053 0.495(10) Uiso R . P 10 1 .
H2551 H 0.4328 0.4678 0.6944 0.0661 0.495(10) Uiso R . P 10 1 .
H2552 H 0.5234 0.4704 0.6630 0.0659 0.495(10) Uiso R . P 10 1 .
H2561 H 0.4165 0.4776 0.6071 0.1412 0.495(10) Uiso R . P 10 1 .
H2562 H 0.3262 0.4683 0.6383 0.1411 0.495(10) Uiso R . P 10 1 .
H2563 H 0.3844 0.4354 0.6151 0.1412 0.495(10) Uiso R . P 10 1 .
H5542 H 0.5165 0.4305 0.6968 0.1054 0.505(10) Uiso R . P 10 2 .
H5541 H 0.4487 0.3924 0.6911 0.1053 0.505(10) Uiso R . P 10 2 .
H5551 H 0.3462 0.4417 0.6706 0.0894 0.505(10) Uiso R . P 10 2 .
H5552 H 0.3772 0.4210 0.6265 0.0892 0.505(10) Uiso R . P 10 2 .
H5562 H 0.3944 0.4892 0.6221 0.1391 0.505(10) Uiso R . P 10 2 .
H5561 H 0.4792 0.4844 0.6589 0.1390 0.505(10) Uiso R . P 10 2 .
H5563 H 0.4954 0.4672 0.6120 0.1390 0.505(10) Uiso R . P 10 2 .
H2582 H 0.5830 0.4634 0.4982 0.0619 0.689(9) Uiso R . P 11 1 .
H2581 H 0.6827 0.4678 0.4694 0.0623 0.689(9) Uiso R . P 11 1 .
H2592 H 0.7591 0.5011 0.5280 0.0692 0.689(9) Uiso R . P 11 1 .
H2591 H 0.6528 0.4998 0.5527 0.0693 0.689(9) Uiso R . P 11 1 .
H2603 H 0.6626 0.5562 0.5106 0.1151 0.689(9) Uiso R . P 11 1 .
H2601 H 0.6780 0.5310 0.4677 0.1150 0.689(9) Uiso R . P 11 1 .
H2602 H 0.5735 0.5302 0.4919 0.1151 0.689(9) Uiso R . P 11 1 .
H5581 H 0.7335 0.4624 0.4685 0.0620 0.311(9) Uiso R . P 11 2 .
H5582 H 0.6155 0.4588 0.4761 0.0620 0.311(9) Uiso R . P 11 2 .
H5592 H 0.6325 0.5008 0.5352 0.0693 0.311(9) Uiso R . P 11 2 .
H5591 H 0.6614 0.5194 0.4901 0.0691 0.311(9) Uiso R . P 11 2 .
H5601 H 0.7852 0.5289 0.5512 0.1090 0.311(9) Uiso R . P 11 2 .
H5602 H 0.8183 0.4876 0.5418 0.1090 0.311(9) Uiso R . P 11 2 .
H5603 H 0.8298 0.5185 0.5058 0.1091 0.311(9) Uiso R . P 11 2 .
H7031 H 1.2504 0.2679 0.9441 0.0540 0.401(7) Uiso R . P 13 1 .
H7032 H 1.2958 0.3051 0.9637 0.0541 0.401(7) Uiso R . P 13 1 .
H7033 H 1.3420 0.2877 0.9213 0.0539 0.401(7) Uiso R . P 13 1 .
H7041 H 1.4317 0.2734 0.9796 0.0751 0.401(7) Uiso R . P 13 1 .
H8031 H 1.3633 0.2646 0.9624 0.0540 0.599(7) Uiso R . P 13 2 .
H8032 H 1.2844 0.2963 0.9538 0.0542 0.599(7) Uiso R . P 13 2 .
H8033 H 1.3359 0.2770 0.9144 0.0538 0.599(7) Uiso R . P 13 2 .
H8041 H 1.1903 0.2461 0.9209 0.0525 0.599(7) Uiso R . P 13 2 .
H7051 H 0.7625 0.2644 0.5553 0.0628 0.582(7) Uiso R . P 14 1 .
H7052 H 0.6684 0.2829 0.5768 0.0627 0.582(7) Uiso R . P 14 1 .
H7053 H 0.7217 0.3036 0.5380 0.0631 0.582(7) Uiso R . P 14 1 .
H7061 H 0.5851 0.2705 0.5148 0.0632 0.582(7) Uiso R . P 14 1 .
H8051 H 0.6571 0.2671 0.5351 0.0640 0.418(7) Uiso R . P 14 2 .
H8052 H 0.6879 0.2772 0.5830 0.0639 0.418(7) Uiso R . P 14 2 .
H8053 H 0.7423 0.2969 0.5442 0.0640 0.418(7) Uiso R . P 14 2 .
H8061 H 0.8327 0.2398 0.5706 0.0500 0.418(7) Uiso R . P 14 2 .
H7011 H 0.9363 0.4928 0.7379 0.1323 0.528(12) Uiso R . P 12 1 .
H7012 H 0.9940 0.5247 0.7652 0.1322 0.528(12) Uiso R . P 12 1 .
H7013 H 1.0491 0.5050 0.7251 0.1321 0.528(12) Uiso R . P 12 1 .
H8012 H 1.0528 0.4977 0.7614 0.1322 0.472(12) Uiso R . P 12 2 .
H8011 H 0.9403 0.5059 0.7779 0.1321 0.472(12) Uiso R . P 12 2 .
H8013 H 0.9806 0.5262 0.7354 0.1323 0.472(12) Uiso R . P 12 2 .
H9041 H 1.2643 0.4471 0.9011 0.0632 1.0000 Uiso R . . . . .
H381 H 0.7388 0.4903 0.6676 0.0495 1.0000 Uiso R . . . . .
H9042 H 1.3183 0.4367 0.8681 0.0632 1.0000 Uiso R . . . . .
H301 H 1.2670 0.4878 0.8308 0.0527 1.0000 Uiso R . . . . .
H1301 H 1.5763 0.2923 1.0237 0.0611 1.0000 Uiso R . . . . .
H9082 H 0.7366 0.4459 0.5962 0.0724 1.0000 Uiso R . . . . .
H1381 H 1.0267 0.2485 0.9005 0.0560 1.0000 Uiso R . . . . .
H9081 H 0.6906 0.4332 0.6334 0.0726 1.0000 Uiso R . . . . .
H2301 H 0.8983 0.2501 0.5907 0.0434 1.0000 Uiso R . . . . .
H8091 H 1.2174 0.1976 0.6130 0.0824 0.130(14) Uiso R . P 16 2 .
H8092 H 1.1926 0.2336 0.6389 0.0824 0.130(14) Uiso R . P 16 2 .
H8093 H 1.1309 0.1972 0.6461 0.0824 0.130(14) Uiso R . P 16 2 .
H8101 H 1.0488 0.2299 0.5996 0.0549 0.130(14) Uiso R . P 16 2 .
H7091 H 1.2655 0.2065 0.5963 0.0825 0.870(14) Uiso R . P 16 1 .
H7092 H 1.2175 0.2334 0.6295 0.0825 0.870(14) Uiso R . P 16 1 .
H7093 H 1.1711 0.1940 0.6214 0.0825 0.870(14) Uiso R . P 16 1 .
H7101 H 1.0788 0.2383 0.5870 0.0535 0.870(14) Uiso R . P 16 1 .
H7071 H 1.2405 0.2851 0.4559 0.0730 0.727(7) Uiso R . P 15 1 .
H7072 H 1.1419 0.2877 0.4818 0.0730 0.727(7) Uiso R . P 15 1 .
H7073 H 1.1776 0.2493 0.4644 0.0730 0.727(7) Uiso R . P 15 1 .
H7081 H 1.2150 0.2535 0.5358 0.0899 0.727(7) Uiso R . P 15 1 .
H8071 H 1.3008 0.2344 0.4573 0.0792 0.273(7) Uiso R . P 15 2 .
H8072 H 1.2169 0.2566 0.4803 0.0792 0.273(7) Uiso R . P 15 2 .
H8073 H 1.2093 0.2134 0.4762 0.0792 0.273(7) Uiso R . P 15 2 .
H8081 H 1.2616 0.2292 0.5437 0.1139 0.273(7) Uiso R . P 15 2 .
H9141 H 0.3442 0.2732 0.3530 0.0945 1.0000 Uiso R . . . . .
H9142 H 0.3368 0.3132 0.3725 0.0945 1.0000 Uiso R . . . . .
H9143 H 0.2639 0.2819 0.3874 0.0945 1.0000 Uiso R . . . . .
H9151 H 0.3878 0.2908 0.4370 0.1179 1.0000 Uiso R . . . . .
H2381 H 0.3901 0.2823 0.5076 0.0424 1.0000 Uiso R . . . . .
H7021 H 1.1097 0.4830 0.7894 0.1544 0.528(12) Uiso R . P 12 1 .
H8021 H 0.8730 0.4796 0.7172 0.1398 0.472(12) Uiso R . P 12 2 .
H9011 H 0.9548 0.6814 0.7733 0.0602 0.804(4) Uiso R . P 17 1 .
H9012 H 0.9927 0.6811 0.7260 0.0602 0.804(4) Uiso R . P 17 1 .
H9111 H 0.9946 0.6817 0.7763 0.0601 0.196(4) Uiso R . P 17 2 .
H9112 H 1.0325 0.6817 0.7291 0.0601 0.196(4) Uiso R . P 17 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.164(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 . 1.527(5) yes
C1 . C24 . 1.399(6) yes
C1 . C28 . 1.394(6) yes
C2 . C3 . 1.523(5) yes
C2 . H21 . 0.979 no
C2 . H22 . 0.973 no
C3 . C4 . 1.393(6) yes
C3 . C25 . 1.398(6) yes
C4 . C5 . 1.393(6) yes
C4 . H41 . 0.939 no
C5 . C6 . 1.375(6) yes
C5 . H51 . 0.913 no
C6 . C7 . 1.401(6) yes
C6 . C29 . 1.535(5) yes
C7 . C8 . 1.513(5) yes
C7 . C25 . 1.396(6) yes
C8 . C9 . 1.518(6) yes
C8 . H81 . 0.977 no
C8 . H82 . 0.978 no
C9 . C10 . 1.395(6) yes
C9 . C26 . 1.406(6) yes
C10 . C11 . 1.377(6) yes
C10 . C29 . 1.536(6) yes
C11 . C12 . 1.390(6) yes
C11 . H111 . 0.945 no
C12 . C13 . 1.394(6) yes
C12 . H121 . 0.933 no
C13 . C14 . 1.528(5) yes
C13 . C26 . 1.394(6) yes
C14 . C15 . 1.533(5) yes
C14 . H141 . 0.977 no
C14 . H142 . 0.984 no
C15 . C16 . 1.394(6) yes
C15 . C27 . 1.387(6) yes
C16 . C17 . 1.380(6) yes
C16 . H161 . 0.925 no
C17 . C18 . 1.386(6) yes
C17 . H171 . 0.927 no
C18 . C19 . 1.402(6) yes
C18 . C37 . 1.525(5) yes
C19 . C20 . 1.526(5) yes
C19 . C27 . 1.389(5) yes
C20 . C21 . 1.524(5) yes
C20 . H201 . 0.975 no
C20 . H202 . 0.984 no
C21 . C22 . 1.401(6) yes
C21 . C28 . 1.398(5) yes
C22 . C23 . 1.374(6) yes
C22 . C37 . 1.537(5) yes
C23 . C24 . 1.388(6) yes
C23 . H231 . 0.918 no
C24 . H241 . 0.936 no
C25 . O45 . 1.391(5) yes
C26 . O49 . 1.387(5) yes
C27 . O53 . 1.398(5) yes
C28 . O57 . 1.391(5) yes
C29 . O30 . 1.425(5) yes
C29 . C31 . 1.540(5) yes
O30 . H301 . 0.824 no
C31 . C32 . 1.386(6) yes
C31 . C36 . 1.391(6) yes
C32 . C33 . 1.396(6) yes
C32 . H321 . 0.929 no
C33 . C34 . 1.382(7) yes
C33 . H331 . 0.928 no
C34 . C35 . 1.370(7) yes
C34 . H341 . 0.916 no
C35 . C36 . 1.382(6) yes
C35 . H351 . 0.941 no
C36 . H361 . 0.947 no
C37 . O38 . 1.430(5) yes
C37 . C39 . 1.541(5) yes
O38 . H381 . 0.826 no
C39 . C40 . 1.378(6) yes
C39 . C44 . 1.392(6) yes
C40 . C41 . 1.389(6) yes
C40 . H401 . 0.948 no
C41 . C42 . 1.382(7) yes
C41 . H411 . 0.944 no
C42 . C43 . 1.371(7) yes
C42 . H421 . 0.931 no
C43 . C44 . 1.398(6) yes
C43 . H431 . 0.935 no
C44 . H441 . 0.943 no
O45 . C46 . 1.466(4) yes
O45 . C346 . 1.481(5) yes
C46 . C47 . 1.512(4) yes
C46 . H461 . 0.991 no
C46 . H462 . 0.977 no
C47 . C48 . 1.541(4) yes
C47 . H472 . 0.983 no
C47 . H471 . 0.973 no
C48 . H483 . 0.970 no
C48 . H481 . 0.964 no
C48 . H482 . 0.956 no
C346 . C347 . 1.512(5) yes
C346 . H3461 . 0.973 no
C346 . H3462 . 0.969 no
C347 . C348 . 1.541(5) yes
C347 . H3471 . 0.971 no
C347 . H3472 . 0.972 no
C348 . H3481 . 0.960 no
C348 . H3483 . 0.959 no
C348 . H3482 . 0.961 no
O49 . C50 . 1.464(4) yes
O49 . C350 . 1.481(5) yes
C50 . C51 . 1.504(4) yes
C50 . H502 . 0.973 no
C50 . H501 . 0.994 no
C51 . C52 . 1.535(4) yes
C51 . H511 . 0.980 no
C51 . H512 . 0.984 no
C52 . H523 . 0.979 no
C52 . H522 . 0.979 no
C52 . H521 . 0.985 no
C350 . C351 . 1.510(5) yes
C350 . H3502 . 0.970 no
C350 . H3501 . 0.967 no
C351 . C352 . 1.540(5) yes
C351 . H3512 . 0.968 no
C351 . H3511 . 0.969 no
C352 . H3521 . 0.964 no
C352 . H3522 . 0.965 no
C352 . H3523 . 0.965 no
O53 . C54 . 1.473(5) yes
O53 . C354 . 1.471(4) yes
C54 . C55 . 1.514(5) yes
C54 . H541 . 0.977 no
C54 . H542 . 0.975 no
C55 . C56 . 1.540(5) yes
C55 . H551 . 0.970 no
C55 . H552 . 0.971 no
C56 . H561 . 0.958 no
C56 . H563 . 0.959 no
C56 . H562 . 0.961 no
C354 . C355 . 1.517(5) yes
C354 . H3542 . 0.972 no
C354 . H3541 . 0.976 no
C355 . C356 . 1.541(5) yes
C355 . H3552 . 0.979 no
C355 . H3551 . 0.974 no
C356 . H3563 . 0.957 no
C356 . H3561 . 0.960 no
C356 . H3562 . 0.959 no
O57 . C58 . 1.481(4) yes
O57 . C358 . 1.472(5) yes
C58 . C59 . 1.511(4) yes
C58 . H582 . 0.976 no
C58 . H581 . 0.990 no
C59 . C60 . 1.537(5) yes
C59 . H591 . 1.005 no
C59 . H592 . 0.993 no
C60 . H601 . 0.975 no
C60 . H603 . 0.961 no
C60 . H602 . 0.983 no
C358 . C359 . 1.508(5) yes
C358 . H3582 . 0.979 no
C358 . H3581 . 0.970 no
C359 . C360 . 1.540(5) yes
C359 . H3591 . 0.975 no
C359 . H3592 . 0.976 no
C360 . H3603 . 0.965 no
C360 . H3602 . 0.965 no
C360 . H3601 . 0.967 no
C101 . C102 . 1.524(6) yes
C101 . C124 . 1.386(6) yes
C101 . C128 . 1.400(6) yes
C102 . C103 . 1.531(5) yes
C102 . H1022 . 1.000 no
C102 . H1021 . 0.986 no
C103 . C104 . 1.405(6) yes
C103 . C125 . 1.395(6) yes
C104 . C105 . 1.388(6) yes
C104 . H1041 . 0.921 no
C105 . C106 . 1.378(6) yes
C105 . H1051 . 0.938 no
C106 . C107 . 1.397(6) yes
C106 . C129 . 1.533(6) yes
C107 . C108 . 1.510(6) yes
C107 . C125 . 1.396(6) yes
C108 . C109 . 1.524(6) yes
C108 . H1081 . 0.973 no
C108 . H1082 . 0.964 no
C109 . C110 . 1.387(6) yes
C109 . C126 . 1.402(6) yes
C110 . C111 . 1.382(6) yes
C110 . C129 . 1.533(6) yes
C111 . C112 . 1.399(6) yes
C111 . H1111 . 0.917 no
C112 . C113 . 1.402(6) yes
C112 . H1121 . 0.935 no
C113 . C114 . 1.534(6) yes
C113 . C126 . 1.382(6) yes
C114 . C115 . 1.531(5) yes
C114 . H1142 . 0.971 no
C114 . H1141 . 0.966 no
C115 . C116 . 1.388(6) yes
C115 . C127 . 1.391(6) yes
C116 . C117 . 1.385(6) yes
C116 . H1161 . 0.932 no
C117 . C118 . 1.378(6) yes
C117 . H1171 . 0.914 no
C118 . C119 . 1.408(6) yes
C118 . C137 . 1.528(6) yes
C119 . C120 . 1.512(6) yes
C119 . C127 . 1.393(6) yes
C120 . C121 . 1.510(5) yes
C120 . H1201 . 0.970 no
C120 . H1202 . 0.973 no
C121 . C122 . 1.391(6) yes
C121 . C128 . 1.403(6) yes
C122 . C123 . 1.394(6) yes
C122 . C137 . 1.527(6) yes
C123 . C124 . 1.400(6) yes
C123 . H1231 . 0.926 no
C124 . H1241 . 0.925 no
C125 . O145 . 1.388(5) yes
C126 . O149 . 1.390(5) yes
C127 . O153 . 1.390(5) yes
C128 . O157 . 1.381(5) yes
C129 . O130 . 1.430(5) yes
C129 . C131 . 1.546(6) yes
O130 . H1301 . 0.818 no
C131 . C132 . 1.381(7) yes
C131 . C136 . 1.377(6) yes
C132 . C133 . 1.385(7) yes
C132 . H1321 . 0.937 no
C133 . C134 . 1.372(7) yes
C133 . H1331 . 0.945 no
C134 . C135 . 1.370(7) yes
C134 . H1341 . 0.934 no
C135 . C136 . 1.386(6) yes
C135 . H1351 . 0.942 no
C136 . H1361 . 0.926 no
C137 . O138 . 1.431(5) yes
C137 . C139 . 1.530(5) yes
O138 . H1381 . 0.803 no
C139 . C140 . 1.379(6) yes
C139 . C144 . 1.386(6) yes
C140 . C141 . 1.387(6) yes
C140 . H1401 . 0.924 no
C141 . C142 . 1.375(7) yes
C141 . H1411 . 0.932 no
C142 . C143 . 1.375(7) yes
C142 . H1421 . 0.929 no
C143 . C144 . 1.395(6) yes
C143 . H1431 . 0.944 no
C144 . H1441 . 0.942 no
O145 . C146 . 1.479(5) yes
C146 . C147 . 1.481(7) yes
C146 . H1462 . 0.988 no
C146 . H1461 . 0.996 no
C147 . C148 . 1.507(7) yes
C147 . H1471 . 0.987 no
C147 . H1472 . 0.986 no
C148 . H1482 . 0.994 no
C148 . H1483 . 1.009 no
C148 . H1481 . 1.001 no
O149 . C150 . 1.466(4) yes
O149 . C450 . 1.480(5) yes
C150 . C151 . 1.510(4) yes
C150 . H1501 . 0.971 no
C150 . H1502 . 0.970 no
C151 . C152 . 1.541(5) yes
C151 . H1511 . 1.003 no
C151 . H1512 . 0.977 no
C152 . H1521 . 0.972 no
C152 . H1522 . 0.973 no
C152 . H1523 . 0.976 no
C450 . C451 . 1.510(5) yes
C450 . H4501 . 0.970 no
C450 . H4502 . 0.966 no
C451 . C452 . 1.537(5) yes
C451 . H4511 . 0.976 no
C451 . H4512 . 0.965 no
C452 . H4521 . 0.959 no
C452 . H4523 . 0.961 no
C452 . H4522 . 0.960 no
O153 . C154 . 1.472(4) yes
O153 . C454 . 1.478(5) yes
C154 . C155 . 1.514(4) yes
C154 . H1542 . 0.979 no
C154 . H1541 . 0.985 no
C155 . C156 . 1.543(4) yes
C155 . H1552 . 0.985 no
C155 . H1551 . 0.986 no
C156 . H1563 . 0.966 no
C156 . H1561 . 0.977 no
C156 . H1562 . 0.974 no
C454 . C455 . 1.511(5) yes
C454 . H4541 . 0.974 no
C454 . H4542 . 0.970 no
C455 . C456 . 1.538(5) yes
C455 . H4551 . 0.975 no
C455 . H4552 . 0.966 no
C456 . H4562 . 0.960 no
C456 . H4563 . 0.965 no
C456 . H4561 . 0.957 no
O157 . C158 . 1.463(4) yes
O157 . C458 . 1.481(5) yes
C158 . C159 . 1.504(4) yes
C158 . H1582 . 0.964 no
C158 . H1581 . 0.986 no
C159 . C160 . 1.541(4) yes
C159 . H1591 . 0.971 no
C159 . H1592 . 0.966 no
C160 . H1602 . 0.963 no
C160 . H1603 . 0.960 no
C160 . H1601 . 0.962 no
C458 . C459 . 1.509(5) yes
C458 . H4581 . 0.971 no
C458 . H4582 . 0.970 no
C459 . C460 . 1.540(5) yes
C459 . H4591 . 0.972 no
C459 . H4592 . 0.970 no
C460 . H4601 . 0.959 no
C460 . H4602 . 0.960 no
C460 . H4603 . 0.959 no
C201 . C202 . 1.522(6) yes
C201 . C224 . 1.394(6) yes
C201 . C228 . 1.388(6) yes
C202 . C203 . 1.529(6) yes
C202 . H2021 . 0.968 no
C202 . H2022 . 0.972 no
C203 . C204 . 1.389(6) yes
C203 . C225 . 1.397(6) yes
C204 . C205 . 1.380(6) yes
C204 . H2041 . 0.946 no
C205 . C206 . 1.382(6) yes
C205 . H2051 . 0.940 no
C206 . C207 . 1.398(6) yes
C206 . C229 . 1.536(6) yes
C207 . C208 . 1.526(6) yes
C207 . C225 . 1.384(6) yes
C208 . C209 . 1.518(6) yes
C208 . H2081 . 0.969 no
C208 . H2082 . 0.961 no
C209 . C210 . 1.381(6) yes
C209 . C226 . 1.392(6) yes
C210 . C211 . 1.394(6) yes
C210 . C229 . 1.532(6) yes
C211 . C212 . 1.382(6) yes
C211 . H2111 . 0.943 no
C212 . C213 . 1.386(7) yes
C212 . H2121 . 0.942 no
C213 . C214 . 1.526(6) yes
C213 . C226 . 1.416(6) yes
C214 . C215 . 1.523(6) yes
C214 . H2142 . 0.962 no
C214 . H2141 . 0.963 no
C215 . C216 . 1.386(6) yes
C215 . C227 . 1.400(6) yes
C216 . C217 . 1.394(6) yes
C216 . H2161 . 0.936 no
C217 . C218 . 1.380(6) yes
C217 . H2171 . 0.937 no
C218 . C219 . 1.398(6) yes
C218 . C237 . 1.534(6) yes
C219 . C220 . 1.520(6) yes
C219 . C227 . 1.386(6) yes
C220 . C221 . 1.521(6) yes
C220 . H2201 . 0.969 no
C220 . H2202 . 0.970 no
C221 . C222 . 1.402(6) yes
C221 . C228 . 1.401(6) yes
C222 . C223 . 1.382(6) yes
C222 . C237 . 1.527(6) yes
C223 . C224 . 1.394(6) yes
C223 . H2231 . 0.928 no
C224 . H2241 . 0.946 no
C225 . O245 . 1.391(5) yes
C226 . O249 . 1.387(6) yes
C227 . O253 . 1.378(5) yes
C228 . O257 . 1.383(5) yes
C229 . O230 . 1.426(5) yes
C229 . C231 . 1.545(5) yes
O230 . H2301 . 0.950 no
C231 . C232 . 1.375(6) yes
C231 . C236 . 1.386(6) yes
C232 . C233 . 1.388(6) yes
C232 . H2321 . 0.927 no
C233 . C234 . 1.382(7) yes
C233 . H2331 . 0.925 no
C234 . C235 . 1.361(7) yes
C234 . H2341 . 0.954 no
C235 . C236 . 1.396(6) yes
C235 . H2351 . 0.935 no
C236 . H2361 . 0.946 no
C237 . O238 . 1.435(5) yes
C237 . C239 . 1.537(6) yes
O238 . H2381 . 0.950 no
C239 . C240 . 1.394(6) yes
C239 . C244 . 1.387(6) yes
C240 . C241 . 1.390(7) yes
C240 . H2401 . 0.931 no
C241 . C242 . 1.379(7) yes
C241 . H2411 . 0.924 no
C242 . C243 . 1.383(7) yes
C242 . H2421 . 0.932 no
C243 . C244 . 1.390(6) yes
C243 . H2431 . 0.927 no
C244 . H2441 . 0.927 no
O245 . C246 . 1.465(4) yes
O245 . C546 . 1.478(5) yes
C246 . C247 . 1.511(4) yes
C246 . H2462 . 0.982 no
C246 . H2461 . 0.979 no
C247 . C248 . 1.535(4) yes
C247 . H2471 . 0.986 no
C247 . H2472 . 0.976 no
C248 . H2482 . 0.974 no
C248 . H2481 . 0.971 no
C248 . H2483 . 0.987 no
C546 . C547 . 1.510(5) yes
C546 . H5462 . 0.971 no
C546 . H5461 . 0.969 no
C547 . C548 . 1.539(5) yes
C547 . H5472 . 0.983 no
C547 . H5471 . 0.967 no
C548 . H5483 . 0.966 no
C548 . H5481 . 0.966 no
C548 . H5482 . 0.970 no
O249 . C250 . 1.463(4) yes
O249 . C550 . 1.492(5) yes
C250 . C251 . 1.505(5) yes
C250 . H2501 . 0.979 no
C250 . H2502 . 0.974 no
C251 . C252 . 1.544(4) yes
C251 . H2511 . 0.967 no
C251 . H2512 . 0.968 no
C252 . H2521 . 0.974 no
C252 . H2523 . 0.966 no
C252 . H2522 . 0.954 no
C550 . C551 . 1.505(5) yes
C550 . H5502 . 0.966 no
C550 . H5501 . 0.966 no
C551 . C552 . 1.533(4) yes
C551 . H5511 . 0.977 no
C551 . H5512 . 0.971 no
C552 . H5523 . 0.955 no
C552 . H5521 . 0.963 no
C552 . H5522 . 0.963 no
O253 . C254 . 1.469(3) yes
O253 . C554 . 1.459(3) yes
C254 . C255 . 1.508(5) yes
C254 . H2541 . 0.989 no
C254 . H2542 . 0.979 no
C255 . C256 . 1.536(5) yes
C255 . H2551 . 0.970 no
C255 . H2552 . 0.958 no
C256 . H2561 . 0.976 no
C256 . H2562 . 0.969 no
C256 . H2563 . 0.974 no
C554 . C555 . 1.501(5) yes
C554 . H5542 . 1.001 no
C554 . H5541 . 0.982 no
C555 . C556 . 1.540(5) yes
C555 . H5551 . 0.977 no
C555 . H5552 . 0.975 no
C556 . H5562 . 0.968 no
C556 . H5561 . 0.968 no
C556 . H5563 . 0.970 no
O257 . C258 . 1.465(3) yes
O257 . C558 . 1.478(3) yes
C258 . C259 . 1.496(4) yes
C258 . H2582 . 0.971 no
C258 . H2581 . 0.994 no
C259 . C260 . 1.529(5) yes
C259 . H2592 . 0.985 no
C259 . H2591 . 0.997 no
C260 . H2603 . 0.969 no
C260 . H2601 . 0.988 no
C260 . H2602 . 0.965 no
C558 . C559 . 1.508(5) yes
C558 . H5581 . 0.975 no
C558 . H5582 . 0.976 no
C559 . C560 . 1.542(5) yes
C559 . H5592 . 0.978 no
C559 . H5591 . 0.969 no
C560 . H5601 . 0.963 no
C560 . H5602 . 0.961 no
C560 . H5603 . 0.967 no
C701 . O702 . 1.422(5) yes
C701 . H7011 . 0.982 no
C701 . H7012 . 0.990 no
C701 . H7013 . 0.992 no
O702 . H7021 . 0.950 no
C801 . O802 . 1.425(5) yes
C801 . H8012 . 0.980 no
C801 . H8011 . 0.987 no
C801 . H8013 . 0.981 no
O802 . H8021 . 0.950 no
C703 . O704 . 1.423(4) yes
C703 . H7031 . 0.963 no
C703 . H7032 . 0.956 no
C703 . H7033 . 0.971 no
O704 . H7041 . 0.820 no
C803 . O804 . 1.418(4) yes
C803 . H8031 . 0.965 no
C803 . H8032 . 0.951 no
C803 . H8033 . 0.969 no
O804 . H8041 . 0.819 no
C705 . O706 . 1.417(4) yes
C705 . H7051 . 0.970 no
C705 . H7052 . 0.967 no
C705 . H7053 . 0.971 no
O706 . H7061 . 0.823 no
C805 . O806 . 1.423(4) yes
C805 . H8051 . 0.954 no
C805 . H8052 . 0.963 no
C805 . H8053 . 0.965 no
O806 . H8061 . 0.809 no
C707 . O708 . 1.431(4) yes
C707 . H7071 . 0.950 no
C707 . H7072 . 0.950 no
C707 . H7073 . 0.950 no
O708 . H7081 . 0.950 no
C807 . O808 . 1.424(5) yes
C807 . H8071 . 0.950 no
C807 . H8072 . 0.950 no
C807 . H8073 . 0.950 no
O808 . H8081 . 0.950 no
C709 . O710 . 1.416(4) yes
C709 . H7091 . 0.950 no
C709 . H7092 . 0.950 no
C709 . H7093 . 0.950 no
O710 . H7101 . 0.950 no
C809 . O810 . 1.420(5) yes
C809 . H8091 . 0.950 no
C809 . H8092 . 0.950 no
C809 . H8093 . 0.950 no
O810 . H8101 . 0.950 no
C901 . Cl902 . 1.778(4) yes
C901 . Cl903 . 1.773(4) yes
C901 . H9011 . 0.950 no
C901 . H9012 . 0.950 no
C911 . Cl912 . 1.770(5) yes
C911 . Cl913 . 1.771(5) yes
C911 . H9111 . 0.950 no
C911 . H9112 . 0.950 no
O904 . H9041 . 0.823 no
O904 . H9042 . 0.831 no
O908 . H9082 . 0.826 no
O908 . H9081 . 0.826 no
C914 . O915 . 1.411(6) yes
C914 . H9141 . 0.950 no
C914 . H9142 . 0.950 no
C914 . H9143 . 0.950 no
O915 . H9151 . 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 . 120.0(4) yes
C2 . C1 . C28 . 121.7(4) yes
C24 . C1 . C28 . 117.3(4) yes
C1 . C2 . C3 . 107.4(3) yes
C1 . C2 . H21 . 109.8 no
C3 . C2 . H21 . 110.7 no
C1 . C2 . H22 . 110.0 no
C3 . C2 . H22 . 109.4 no
H21 . C2 . H22 . 109.5 no
C2 . C3 . C4 . 120.2(4) yes
C2 . C3 . C25 . 121.8(4) yes
C4 . C3 . C25 . 117.5(4) yes
C3 . C4 . C5 . 121.8(4) yes
C3 . C4 . H41 . 119.3 no
C5 . C4 . H41 . 118.9 no
C4 . C5 . C6 . 119.4(4) yes
C4 . C5 . H51 . 121.3 no
C6 . C5 . H51 . 119.3 no
C5 . C6 . C7 . 120.3(4) yes
C5 . C6 . C29 . 122.5(4) yes
C7 . C6 . C29 . 117.1(4) yes
C6 . C7 . C8 . 118.0(4) yes
C6 . C7 . C25 . 119.2(4) yes
C8 . C7 . C25 . 122.2(4) yes
C7 . C8 . C9 . 106.0(3) yes
C7 . C8 . H81 . 110.3 no
C9 . C8 . H81 . 110.9 no
C7 . C8 . H82 . 109.5 no
C9 . C8 . H82 . 111.3 no
H81 . C8 . H82 . 108.8 no
C8 . C9 . C10 . 117.9(4) yes
C8 . C9 . C26 . 121.7(4) yes
C10 . C9 . C26 . 119.7(4) yes
C9 . C10 . C11 . 119.3(4) yes
C9 . C10 . C29 . 117.4(4) yes
C11 . C10 . C29 . 122.9(4) yes
C10 . C11 . C12 . 120.2(4) yes
C10 . C11 . H111 . 119.2 no
C12 . C11 . H111 . 120.6 no
C11 . C12 . C13 . 121.7(4) yes
C11 . C12 . H121 . 118.9 no
C13 . C12 . H121 . 119.3 no
C12 . C13 . C14 . 120.2(4) yes
C12 . C13 . C26 . 117.3(4) yes
C14 . C13 . C26 . 121.8(4) yes
C13 . C14 . C15 . 107.2(3) yes
C13 . C14 . H141 . 110.4 no
C15 . C14 . H141 . 110.8 no
C13 . C14 . H142 . 110.1 no
C15 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 108.8 no
C14 . C15 . C16 . 119.3(4) yes
C14 . C15 . C27 . 122.1(4) yes
C16 . C15 . C27 . 118.0(4) yes
C15 . C16 . C17 . 121.3(4) yes
C15 . C16 . H161 . 119.0 no
C17 . C16 . H161 . 119.7 no
C16 . C17 . C18 . 120.1(4) yes
C16 . C17 . H171 . 120.8 no
C18 . C17 . H171 . 119.0 no
C17 . C18 . C19 . 119.2(4) yes
C17 . C18 . C37 . 123.1(4) yes
C19 . C18 . C37 . 117.5(4) yes
C18 . C19 . C20 . 117.6(3) yes
C18 . C19 . C27 . 119.6(4) yes
C20 . C19 . C27 . 122.3(4) yes
C19 . C20 . C21 . 105.5(3) yes
C19 . C20 . H201 . 110.0 no
C21 . C20 . H201 . 110.8 no
C19 . C20 . H202 . 110.1 no
C21 . C20 . H202 . 111.9 no
H201 . C20 . H202 . 108.6 no
C20 . C21 . C22 . 117.9(3) yes
C20 . C21 . C28 . 121.8(4) yes
C22 . C21 . C28 . 119.5(4) yes
C21 . C22 . C23 . 119.3(4) yes
C21 . C22 . C37 . 117.0(4) yes
C23 . C22 . C37 . 123.4(4) yes
C22 . C23 . C24 . 120.6(4) yes
C22 . C23 . H231 . 119.0 no
C24 . C23 . H231 . 120.4 no
C1 . C24 . C23 . 121.3(4) yes
C1 . C24 . H241 . 118.2 no
C23 . C24 . H241 . 120.4 no
C3 . C25 . C7 . 121.0(4) yes
C3 . C25 . O45 . 119.9(3) yes
C7 . C25 . O45 . 119.0(4) yes
C9 . C26 . C13 . 121.0(4) yes
C9 . C26 . O49 . 119.0(4) yes
C13 . C26 . O49 . 119.8(4) yes
C19 . C27 . C15 . 120.8(4) yes
C19 . C27 . O53 . 118.6(4) yes
C15 . C27 . O53 . 120.4(4) yes
C21 . C28 . C1 . 121.3(4) yes
C21 . C28 . O57 . 119.4(4) yes
C1 . C28 . O57 . 119.2(4) yes
C10 . C29 . C6 . 104.7(3) yes
C10 . C29 . O30 . 111.7(3) yes
C6 . C29 . O30 . 106.7(3) yes
C10 . C29 . C31 . 112.3(3) yes
C6 . C29 . C31 . 112.2(3) yes
O30 . C29 . C31 . 109.0(3) yes
C29 . O30 . H301 . 114.5 no
C29 . C31 . C32 . 121.5(4) yes
C29 . C31 . C36 . 119.9(4) yes
C32 . C31 . C36 . 118.5(4) yes
C31 . C32 . C33 . 121.1(4) yes
C31 . C32 . H321 . 120.6 no
C33 . C32 . H321 . 118.3 no
C32 . C33 . C34 . 119.6(4) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 120.7 no
C33 . C34 . C35 . 119.3(4) yes
C33 . C34 . H341 . 120.5 no
C35 . C34 . H341 . 120.1 no
C34 . C35 . C36 . 121.5(5) yes
C34 . C35 . H351 . 119.3 no
C36 . C35 . H351 . 119.1 no
C31 . C36 . C35 . 120.0(5) yes
C31 . C36 . H361 . 120.9 no
C35 . C36 . H361 . 119.1 no
C22 . C37 . C18 . 104.6(3) yes
C22 . C37 . O38 . 111.5(3) yes
C18 . C37 . O38 . 107.0(3) yes
C22 . C37 . C39 . 112.4(3) yes
C18 . C37 . C39 . 111.7(3) yes
O38 . C37 . C39 . 109.4(3) yes
C37 . O38 . H381 . 102.8 no
C37 . C39 . C40 . 121.7(4) yes
C37 . C39 . C44 . 120.0(4) yes
C40 . C39 . C44 . 118.2(4) yes
C39 . C40 . C41 . 121.5(4) yes
C39 . C40 . H401 . 118.9 no
C41 . C40 . H401 . 119.6 no
C40 . C41 . C42 . 119.7(4) yes
C40 . C41 . H411 . 120.4 no
C42 . C41 . H411 . 119.8 no
C41 . C42 . C43 . 119.9(4) yes
C41 . C42 . H421 . 120.3 no
C43 . C42 . H421 . 119.8 no
C42 . C43 . C44 . 120.0(5) yes
C42 . C43 . H431 . 121.2 no
C44 . C43 . H431 . 118.8 no
C43 . C44 . C39 . 120.6(4) yes
C43 . C44 . H441 . 119.5 no
C39 . C44 . H441 . 119.8 no
C25 . O45 . C46 . 112.5(3) yes
C25 . O45 . C346 . 110.2(13) yes
O45 . C46 . C47 . 110.8(3) yes
O45 . C46 . H461 . 107.7 no
C47 . C46 . H461 . 111.2 no
O45 . C46 . H462 . 108.2 no
C47 . C46 . H462 . 109.7 no
H461 . C46 . H462 . 109.1 no
C46 . C47 . C48 . 111.3(4) yes
C46 . C47 . H472 . 110.1 no
C48 . C47 . H472 . 108.2 no
C46 . C47 . H471 . 109.5 no
C48 . C47 . H471 . 108.5 no
H472 . C47 . H471 . 109.1 no
C47 . C48 . H483 . 110.4 no
C47 . C48 . H481 . 109.2 no
H483 . C48 . H481 . 110.0 no
C47 . C48 . H482 . 108.4 no
H483 . C48 . H482 . 109.6 no
H481 . C48 . H482 . 109.1 no
O45 . C346 . C347 . 112.5(8) yes
O45 . C346 . H3461 . 109.5 no
C347 . C346 . H3461 . 108.5 no
O45 . C346 . H3462 . 108.1 no
C347 . C346 . H3462 . 108.4 no
H3461 . C346 . H3462 . 109.8 no
C346 . C347 . C348 . 108.4(8) yes
C346 . C347 . H3471 . 109.0 no
C348 . C347 . H3471 . 113.3 no
C346 . C347 . H3472 . 109.0 no
C348 . C347 . H3472 . 107.2 no
H3471 . C347 . H3472 . 109.8 no
C347 . C348 . H3481 . 107.3 no
C347 . C348 . H3483 . 108.2 no
H3481 . C348 . H3483 . 109.3 no
C347 . C348 . H3482 . 113.3 no
H3481 . C348 . H3482 . 109.3 no
H3483 . C348 . H3482 . 109.4 no
C26 . O49 . C50 . 115.3(3) yes
C26 . O49 . C350 . 101.8(7) yes
O49 . C50 . C51 . 110.4(4) yes
O49 . C50 . H502 . 109.3 no
C51 . C50 . H502 . 109.6 no
O49 . C50 . H501 . 107.0 no
C51 . C50 . H501 . 107.9 no
H502 . C50 . H501 . 112.5 no
C50 . C51 . C52 . 111.6(4) yes
C50 . C51 . H511 . 107.7 no
C52 . C51 . H511 . 109.0 no
C50 . C51 . H512 . 108.5 no
C52 . C51 . H512 . 109.0 no
H511 . C51 . H512 . 111.0 no
C51 . C52 . H523 . 110.7 no
C51 . C52 . H522 . 106.5 no
H523 . C52 . H522 . 110.2 no
C51 . C52 . H521 . 108.4 no
H523 . C52 . H521 . 109.7 no
H522 . C52 . H521 . 111.3 no
O49 . C350 . C351 . 109.2(8) yes
O49 . C350 . H3502 . 110.4 no
C351 . C350 . H3502 . 109.7 no
O49 . C350 . H3501 . 108.5 no
C351 . C350 . H3501 . 109.6 no
H3502 . C350 . H3501 . 109.3 no
C350 . C351 . C352 . 108.9(9) yes
C350 . C351 . H3512 . 110.6 no
C352 . C351 . H3512 . 104.3 no
C350 . C351 . H3511 . 109.1 no
C352 . C351 . H3511 . 114.3 no
H3512 . C351 . H3511 . 109.6 no
C351 . C352 . H3521 . 111.6 no
C351 . C352 . H3522 . 114.2 no
H3521 . C352 . H3522 . 109.6 no
C351 . C352 . H3523 . 102.2 no
H3521 . C352 . H3523 . 109.6 no
H3522 . C352 . H3523 . 109.4 no
C27 . O53 . C54 . 112.1(7) yes
C27 . O53 . C354 . 112.6(6) yes
O53 . C54 . C55 . 111.9(5) yes
O53 . C54 . H541 . 107.6 no
C55 . C54 . H541 . 109.5 no
O53 . C54 . H542 . 108.1 no
C55 . C54 . H542 . 110.1 no
H541 . C54 . H542 . 109.7 no
C54 . C55 . C56 . 110.1(7) yes
C54 . C55 . H551 . 109.5 no
C56 . C55 . H551 . 109.4 no
C54 . C55 . H552 . 109.2 no
C56 . C55 . H552 . 109.0 no
H551 . C55 . H552 . 109.7 no
C55 . C56 . H561 . 110.2 no
C55 . C56 . H563 . 109.3 no
H561 . C56 . H563 . 108.7 no
C55 . C56 . H562 . 110.4 no
H561 . C56 . H562 . 109.0 no
H563 . C56 . H562 . 109.2 no
O53 . C354 . C355 . 113.2(4) yes
O53 . C354 . H3542 . 106.7 no
C355 . C354 . H3542 . 108.6 no
O53 . C354 . H3541 . 108.6 no
C355 . C354 . H3541 . 109.4 no
H3542 . C354 . H3541 . 110.3 no
C354 . C355 . C356 . 108.5(5) yes
C354 . C355 . H3552 . 109.1 no
C356 . C355 . H3552 . 110.7 no
C354 . C355 . H3551 . 109.3 no
C356 . C355 . H3551 . 110.8 no
H3552 . C355 . H3551 . 108.4 no
C355 . C356 . H3563 . 108.7 no
C355 . C356 . H3561 . 110.2 no
H3563 . C356 . H3561 . 109.5 no
C355 . C356 . H3562 . 110.2 no
H3563 . C356 . H3562 . 109.1 no
H3561 . C356 . H3562 . 109.2 no
C28 . O57 . C58 . 107.2(3) yes
C28 . O57 . C358 . 121.9(10) yes
O57 . C58 . C59 . 110.2(4) yes
O57 . C58 . H582 . 108.3 no
C59 . C58 . H582 . 110.3 no
O57 . C58 . H581 . 107.8 no
C59 . C58 . H581 . 108.9 no
H582 . C58 . H581 . 111.3 no
C58 . C59 . C60 . 111.3(6) yes
C58 . C59 . H591 . 107.3 no
C60 . C59 . H591 . 106.4 no
C58 . C59 . H592 . 109.2 no
C60 . C59 . H592 . 109.9 no
H591 . C59 . H592 . 112.7 no
C59 . C60 . H601 . 110.0 no
C59 . C60 . H603 . 108.7 no
H601 . C60 . H603 . 109.4 no
C59 . C60 . H602 . 109.7 no
H601 . C60 . H602 . 109.5 no
H603 . C60 . H602 . 109.6 no
O57 . C358 . C359 . 106.7(8) yes
O57 . C358 . H3582 . 108.9 no
C359 . C358 . H3582 . 108.8 no
O57 . C358 . H3581 . 110.4 no
C359 . C358 . H3581 . 112.8 no
H3582 . C358 . H3581 . 109.2 no
C358 . C359 . C360 . 108.5(9) yes
C358 . C359 . H3591 . 110.0 no
C360 . C359 . H3591 . 108.8 no
C358 . C359 . H3592 . 108.0 no
C360 . C359 . H3592 . 112.1 no
H3591 . C359 . H3592 . 109.5 no
C359 . C360 . H3603 . 108.5 no
C359 . C360 . H3602 . 112.2 no
H3603 . C360 . H3602 . 109.9 no
C359 . C360 . H3601 . 106.9 no
H3603 . C360 . H3601 . 109.5 no
H3602 . C360 . H3601 . 109.7 no
C102 . C101 . C124 . 119.4(4) yes
C102 . C101 . C128 . 121.5(4) yes
C124 . C101 . C128 . 117.9(4) yes
C101 . C102 . C103 . 105.5(3) yes
C101 . C102 . H1022 . 110.1 no
C103 . C102 . H1022 . 111.6 no
C101 . C102 . H1021 . 109.6 no
C103 . C102 . H1021 . 111.1 no
H1022 . C102 . H1021 . 108.8 no
C102 . C103 . C104 . 119.4(4) yes
C102 . C103 . C125 . 122.3(4) yes
C104 . C103 . C125 . 117.3(4) yes
C103 . C104 . C105 . 121.5(4) yes
C103 . C104 . H1041 . 118.6 no
C105 . C104 . H1041 . 119.9 no
C104 . C105 . C106 . 119.9(4) yes
C104 . C105 . H1051 . 119.8 no
C106 . C105 . H1051 . 120.3 no
C105 . C106 . C107 . 120.1(4) yes
C105 . C106 . C129 . 123.1(4) yes
C107 . C106 . C129 . 116.8(4) yes
C106 . C107 . C108 . 118.4(4) yes
C106 . C107 . C125 . 119.3(4) yes
C108 . C107 . C125 . 121.9(4) yes
C107 . C108 . C109 . 106.4(3) yes
C107 . C108 . H1081 . 110.4 no
C109 . C108 . H1081 . 110.4 no
C107 . C108 . H1082 . 110.7 no
C109 . C108 . H1082 . 109.7 no
H1081 . C108 . H1082 . 109.1 no
C108 . C109 . C110 . 118.0(4) yes
C108 . C109 . C126 . 121.9(4) yes
C110 . C109 . C126 . 119.4(4) yes
C109 . C110 . C111 . 119.7(4) yes
C109 . C110 . C129 . 117.4(4) yes
C111 . C110 . C129 . 122.5(4) yes
C110 . C111 . C112 . 120.1(4) yes
C110 . C111 . H1111 . 119.4 no
C112 . C111 . H1111 . 120.5 no
C111 . C112 . C113 . 120.5(4) yes
C111 . C112 . H1121 . 119.8 no
C113 . C112 . H1121 . 119.7 no
C112 . C113 . C114 . 119.6(4) yes
C112 . C113 . C126 . 117.9(4) yes
C114 . C113 . C126 . 121.5(4) yes
C113 . C114 . C115 . 106.8(3) yes
C113 . C114 . H1142 . 110.1 no
C115 . C114 . H1142 . 109.7 no
C113 . C114 . H1141 . 109.9 no
C115 . C114 . H1141 . 109.8 no
H1142 . C114 . H1141 . 110.5 no
C114 . C115 . C116 . 119.5(4) yes
C114 . C115 . C127 . 121.9(4) yes
C116 . C115 . C127 . 117.8(4) yes
C115 . C116 . C117 . 121.6(4) yes
C115 . C116 . H1161 . 119.5 no
C117 . C116 . H1161 . 118.9 no
C116 . C117 . C118 . 120.1(4) yes
C116 . C117 . H1171 . 119.6 no
C118 . C117 . H1171 . 120.3 no
C117 . C118 . C119 . 119.3(4) yes
C117 . C118 . C137 . 123.6(4) yes
C119 . C118 . C137 . 117.0(4) yes
C118 . C119 . C120 . 117.1(4) yes
C118 . C119 . C127 . 119.3(4) yes
C120 . C119 . C127 . 123.1(4) yes
C119 . C120 . C121 . 107.0(3) yes
C119 . C120 . H1201 . 109.9 no
C121 . C120 . H1201 . 110.0 no
C119 . C120 . H1202 . 110.3 no
C121 . C120 . H1202 . 109.3 no
H1201 . C120 . H1202 . 110.3 no
C120 . C121 . C122 . 117.6(4) yes
C120 . C121 . C128 . 121.9(4) yes
C122 . C121 . C128 . 119.9(4) yes
C121 . C122 . C123 . 119.7(4) yes
C121 . C122 . C137 . 117.4(4) yes
C123 . C122 . C137 . 122.8(4) yes
C122 . C123 . C124 . 119.3(4) yes
C122 . C123 . H1231 . 119.4 no
C124 . C123 . H1231 . 121.3 no
C123 . C124 . C101 . 121.7(4) yes
C123 . C124 . H1241 . 118.7 no
C101 . C124 . H1241 . 119.5 no
C107 . C125 . C103 . 121.3(4) yes
C107 . C125 . O145 . 119.4(4) yes
C103 . C125 . O145 . 119.2(4) yes
C109 . C126 . C113 . 121.4(4) yes
C109 . C126 . O149 . 119.2(4) yes
C113 . C126 . O149 . 119.2(4) yes
C119 . C127 . C115 . 121.1(4) yes
C119 . C127 . O153 . 119.0(4) yes
C115 . C127 . O153 . 119.9(4) yes
C121 . C128 . C101 . 120.7(4) yes
C121 . C128 . O157 . 119.1(4) yes
C101 . C128 . O157 . 119.9(4) yes
C106 . C129 . C110 . 105.6(3) yes
C106 . C129 . O130 . 107.8(3) yes
C110 . C129 . O130 . 110.8(4) yes
C106 . C129 . C131 . 110.8(4) yes
C110 . C129 . C131 . 113.5(4) yes
O130 . C129 . C131 . 108.2(3) yes
C129 . O130 . H1301 . 114.3 no
C129 . C131 . C132 . 120.1(4) yes
C129 . C131 . C136 . 121.3(4) yes
C132 . C131 . C136 . 118.5(4) yes
C131 . C132 . C133 . 120.8(5) yes
C131 . C132 . H1321 . 119.1 no
C133 . C132 . H1321 . 120.0 no
C132 . C133 . C134 . 120.1(5) yes
C132 . C133 . H1331 . 119.6 no
C134 . C133 . H1331 . 120.4 no
C133 . C134 . C135 . 119.6(5) yes
C133 . C134 . H1341 . 119.7 no
C135 . C134 . H1341 . 120.7 no
C134 . C135 . C136 . 120.4(5) yes
C134 . C135 . H1351 . 121.7 no
C136 . C135 . H1351 . 117.9 no
C135 . C136 . C131 . 120.6(5) yes
C135 . C136 . H1361 . 119.3 no
C131 . C136 . H1361 . 120.1 no
C118 . C137 . C122 . 105.2(3) yes
C118 . C137 . O138 . 110.9(3) yes
C122 . C137 . O138 . 108.8(3) yes
C118 . C137 . C139 . 112.1(3) yes
C122 . C137 . C139 . 112.7(3) yes
O138 . C137 . C139 . 107.2(3) yes
C137 . O138 . H1381 . 124.6 no
C137 . C139 . C140 . 122.0(4) yes
C137 . C139 . C144 . 120.1(4) yes
C140 . C139 . C144 . 117.9(4) yes
C139 . C140 . C141 . 121.6(4) yes
C139 . C140 . H1401 . 119.4 no
C141 . C140 . H1401 . 119.0 no
C140 . C141 . C142 . 119.9(5) yes
C140 . C141 . H1411 . 119.1 no
C142 . C141 . H1411 . 121.1 no
C141 . C142 . C143 . 119.6(4) yes
C141 . C142 . H1421 . 120.7 no
C143 . C142 . H1421 . 119.6 no
C142 . C143 . C144 . 120.2(5) yes
C142 . C143 . H1431 . 119.2 no
C144 . C143 . H1431 . 120.6 no
C143 . C144 . C139 . 120.8(5) yes
C143 . C144 . H1441 . 119.5 no
C139 . C144 . H1441 . 119.8 no
C125 . O145 . C146 . 112.2(3) yes
O145 . C146 . C147 . 109.7(4) yes
O145 . C146 . H1462 . 111.2 no
C147 . C146 . H1462 . 107.6 no
O145 . C146 . H1461 . 109.2 no
C147 . C146 . H1461 . 108.0 no
H1462 . C146 . H1461 . 111.1 no
C146 . C147 . C148 . 112.7(5) yes
C146 . C147 . H1471 . 106.7 no
C148 . C147 . H1471 . 110.3 no
C146 . C147 . H1472 . 107.6 no
C148 . C147 . H1472 . 111.1 no
H1471 . C147 . H1472 . 108.3 no
C147 . C148 . H1482 . 110.4 no
C147 . C148 . H1483 . 110.9 no
H1482 . C148 . H1483 . 107.5 no
C147 . C148 . H1481 . 110.6 no
H1482 . C148 . H1481 . 109.1 no
H1483 . C148 . H1481 . 108.2 no
C126 . O149 . C150 . 109.5(3) yes
C126 . O149 . C450 . 121.2(6) yes
O149 . C150 . C151 . 107.6(4) yes
O149 . C150 . H1501 . 107.9 no
C151 . C150 . H1501 . 110.9 no
O149 . C150 . H1502 . 109.8 no
C151 . C150 . H1502 . 110.4 no
H1501 . C150 . H1502 . 110.1 no
C150 . C151 . C152 . 111.1(5) yes
C150 . C151 . H1511 . 108.6 no
C152 . C151 . H1511 . 109.6 no
C150 . C151 . H1512 . 108.6 no
C152 . C151 . H1512 . 109.0 no
H1511 . C151 . H1512 . 109.9 no
C151 . C152 . H1521 . 109.7 no
C151 . C152 . H1522 . 108.5 no
H1521 . C152 . H1522 . 108.8 no
C151 . C152 . H1523 . 109.9 no
H1521 . C152 . H1523 . 109.9 no
H1522 . C152 . H1523 . 110.0 no
O149 . C450 . C451 . 109.7(8) yes
O149 . C450 . H4501 . 110.2 no
C451 . C450 . H4501 . 109.3 no
O149 . C450 . H4502 . 108.8 no
C451 . C450 . H4502 . 108.8 no
H4501 . C450 . H4502 . 110.0 no
C450 . C451 . C452 . 109.7(8) yes
C450 . C451 . H4511 . 110.3 no
C452 . C451 . H4511 . 111.4 no
C450 . C451 . H4512 . 108.7 no
C452 . C451 . H4512 . 106.8 no
H4511 . C451 . H4512 . 109.8 no
C451 . C452 . H4521 . 109.6 no
C451 . C452 . H4523 . 106.0 no
H4521 . C452 . H4523 . 109.8 no
C451 . C452 . H4522 . 111.6 no
H4521 . C452 . H4522 . 109.9 no
H4523 . C452 . H4522 . 109.9 no
C127 . O153 . C154 . 112.1(4) yes
C127 . O153 . C454 . 115.3(8) yes
O153 . C154 . C155 . 112.1(4) yes
O153 . C154 . H1542 . 108.5 no
C155 . C154 . H1542 . 110.1 no
O153 . C154 . H1541 . 108.6 no
C155 . C154 . H1541 . 108.9 no
H1542 . C154 . H1541 . 108.6 no
C154 . C155 . C156 . 110.3(4) yes
C154 . C155 . H1552 . 108.2 no
C156 . C155 . H1552 . 110.1 no
C154 . C155 . H1551 . 109.5 no
C156 . C155 . H1551 . 108.4 no
H1552 . C155 . H1551 . 110.3 no
C155 . C156 . H1563 . 109.7 no
C155 . C156 . H1561 . 109.2 no
H1563 . C156 . H1561 . 109.9 no
C155 . C156 . H1562 . 110.1 no
H1563 . C156 . H1562 . 109.5 no
H1561 . C156 . H1562 . 108.4 no
O153 . C454 . C455 . 112.1(7) yes
O153 . C454 . H4541 . 108.8 no
C455 . C454 . H4541 . 109.3 no
O153 . C454 . H4542 . 108.7 no
C455 . C454 . H4542 . 108.9 no
H4541 . C454 . H4542 . 109.1 no
C454 . C455 . C456 . 110.4(8) yes
C454 . C455 . H4551 . 108.9 no
C456 . C455 . H4551 . 108.7 no
C454 . C455 . H4552 . 109.8 no
C456 . C455 . H4552 . 109.2 no
H4551 . C455 . H4552 . 109.7 no
C455 . C456 . H4562 . 109.6 no
C455 . C456 . H4563 . 109.7 no
H4562 . C456 . H4563 . 109.9 no
C455 . C456 . H4561 . 108.2 no
H4562 . C456 . H4561 . 109.5 no
H4563 . C456 . H4561 . 109.9 no
C128 . O157 . C158 . 113.9(3) yes
C128 . O157 . C458 . 111.5(9) yes
O157 . C158 . C159 . 111.9(4) yes
O157 . C158 . H1582 . 107.0 no
C159 . C158 . H1582 . 109.0 no
O157 . C158 . H1581 . 108.6 no
C159 . C158 . H1581 . 110.4 no
H1582 . C158 . H1581 . 109.8 no
C158 . C159 . C160 . 108.8(4) yes
C158 . C159 . H1591 . 108.8 no
C160 . C159 . H1591 . 109.5 no
C158 . C159 . H1592 . 109.1 no
C160 . C159 . H1592 . 110.9 no
H1591 . C159 . H1592 . 109.8 no
C159 . C160 . H1602 . 109.7 no
C159 . C160 . H1603 . 110.2 no
H1602 . C160 . H1603 . 108.7 no
C159 . C160 . H1601 . 108.5 no
H1602 . C160 . H1601 . 109.9 no
H1603 . C160 . H1601 . 109.8 no
O157 . C458 . C459 . 110.1(8) yes
O157 . C458 . H4581 . 109.8 no
C459 . C458 . H4581 . 110.4 no
O157 . C458 . H4582 . 109.1 no
C459 . C458 . H4582 . 108.3 no
H4581 . C458 . H4582 . 109.2 no
C458 . C459 . C460 . 109.5(9) yes
C458 . C459 . H4591 . 108.9 no
C460 . C459 . H4591 . 110.6 no
C458 . C459 . H4592 . 110.7 no
C460 . C459 . H4592 . 107.8 no
H4591 . C459 . H4592 . 109.4 no
C459 . C460 . H4601 . 110.6 no
C459 . C460 . H4602 . 108.3 no
H4601 . C460 . H4602 . 109.6 no
C459 . C460 . H4603 . 109.9 no
H4601 . C460 . H4603 . 109.3 no
H4602 . C460 . H4603 . 109.3 no
C202 . C201 . C224 . 121.2(4) yes
C202 . C201 . C228 . 121.0(4) yes
C224 . C201 . C228 . 116.9(4) yes
C201 . C202 . C203 . 107.2(3) yes
C201 . C202 . H2021 . 109.0 no
C203 . C202 . H2021 . 110.3 no
C201 . C202 . H2022 . 110.1 no
C203 . C202 . H2022 . 110.3 no
H2021 . C202 . H2022 . 110.0 no
C202 . C203 . C204 . 120.0(4) yes
C202 . C203 . C225 . 121.7(4) yes
C204 . C203 . C225 . 117.5(4) yes
C203 . C204 . C205 . 121.9(4) yes
C203 . C204 . H2041 . 118.8 no
C205 . C204 . H2041 . 119.3 no
C204 . C205 . C206 . 119.5(4) yes
C204 . C205 . H2051 . 120.6 no
C206 . C205 . H2051 . 119.8 no
C205 . C206 . C207 . 119.8(4) yes
C205 . C206 . C229 . 122.7(4) yes
C207 . C206 . C229 . 117.3(4) yes
C206 . C207 . C208 . 117.7(4) yes
C206 . C207 . C225 . 119.6(4) yes
C208 . C207 . C225 . 122.3(4) yes
C207 . C208 . C209 . 106.1(3) yes
C207 . C208 . H2081 . 112.2 no
C209 . C208 . H2081 . 110.1 no
C207 . C208 . H2082 . 109.8 no
C209 . C208 . H2082 . 110.6 no
H2081 . C208 . H2082 . 108.0 no
C208 . C209 . C210 . 118.2(4) yes
C208 . C209 . C226 . 121.1(4) yes
C210 . C209 . C226 . 119.9(4) yes
C209 . C210 . C211 . 120.4(4) yes
C209 . C210 . C229 . 117.7(4) yes
C211 . C210 . C229 . 121.7(4) yes
C210 . C211 . C212 . 119.0(5) yes
C210 . C211 . H2111 . 121.1 no
C212 . C211 . H2111 . 119.9 no
C211 . C212 . C213 . 122.1(4) yes
C211 . C212 . H2121 . 120.1 no
C213 . C212 . H2121 . 117.8 no
C212 . C213 . C214 . 121.0(4) yes
C212 . C213 . C226 . 117.6(4) yes
C214 . C213 . C226 . 120.6(4) yes
C213 . C214 . C215 . 106.7(3) yes
C213 . C214 . H2142 . 111.1 no
C215 . C214 . H2142 . 108.9 no
C213 . C214 . H2141 . 110.8 no
C215 . C214 . H2141 . 110.2 no
H2142 . C214 . H2141 . 109.1 no
C214 . C215 . C216 . 119.2(4) yes
C214 . C215 . C227 . 122.8(4) yes
C216 . C215 . C227 . 116.9(4) yes
C215 . C216 . C217 . 122.3(4) yes
C215 . C216 . H2161 . 118.6 no
C217 . C216 . H2161 . 119.1 no
C216 . C217 . C218 . 119.4(4) yes
C216 . C217 . H2171 . 120.1 no
C218 . C217 . H2171 . 120.5 no
C217 . C218 . C219 . 119.6(4) yes
C217 . C218 . C237 . 123.7(4) yes
C219 . C218 . C237 . 116.6(4) yes
C218 . C219 . C220 . 117.9(4) yes
C218 . C219 . C227 . 119.7(4) yes
C220 . C219 . C227 . 122.0(4) yes
C219 . C220 . C221 . 106.3(3) yes
C219 . C220 . H2201 . 109.5 no
C221 . C220 . H2201 . 112.3 no
C219 . C220 . H2202 . 109.3 no
C221 . C220 . H2202 . 110.4 no
H2201 . C220 . H2202 . 109.0 no
C220 . C221 . C222 . 118.1(4) yes
C220 . C221 . C228 . 122.1(4) yes
C222 . C221 . C228 . 119.2(4) yes
C221 . C222 . C223 . 119.2(4) yes
C221 . C222 . C237 . 116.3(4) yes
C223 . C222 . C237 . 124.2(4) yes
C222 . C223 . C224 . 120.0(4) yes
C222 . C223 . H2231 . 121.0 no
C224 . C223 . H2231 . 119.0 no
C201 . C224 . C223 . 121.9(4) yes
C201 . C224 . H2241 . 119.7 no
C223 . C224 . H2241 . 118.4 no
C203 . C225 . C207 . 121.0(4) yes
C203 . C225 . O245 . 119.8(4) yes
C207 . C225 . O245 . 119.1(4) yes
C213 . C226 . C209 . 120.2(4) yes
C213 . C226 . O249 . 119.8(4) yes
C209 . C226 . O249 . 119.7(4) yes
C215 . C227 . C219 . 121.4(4) yes
C215 . C227 . O253 . 121.2(4) yes
C219 . C227 . O253 . 117.2(4) yes
C221 . C228 . C201 . 121.8(4) yes
C221 . C228 . O257 . 118.6(4) yes
C201 . C228 . O257 . 119.4(4) yes
C206 . C229 . C210 . 104.6(3) yes
C206 . C229 . O230 . 111.8(3) yes
C210 . C229 . O230 . 109.4(3) yes
C206 . C229 . C231 . 111.8(3) yes
C210 . C229 . C231 . 111.7(3) yes
O230 . C229 . C231 . 107.6(3) yes
C229 . O230 . H2301 . 109.5 no
C229 . C231 . C232 . 120.3(4) yes
C229 . C231 . C236 . 121.0(4) yes
C232 . C231 . C236 . 118.7(4) yes
C231 . C232 . C233 . 120.7(5) yes
C231 . C232 . H2321 . 118.9 no
C233 . C232 . H2321 . 120.4 no
C232 . C233 . C234 . 120.2(5) yes
C232 . C233 . H2331 . 119.6 no
C234 . C233 . H2331 . 120.2 no
C233 . C234 . C235 . 119.6(4) yes
C233 . C234 . H2341 . 120.1 no
C235 . C234 . H2341 . 120.3 no
C234 . C235 . C236 . 120.3(5) yes
C234 . C235 . H2351 . 120.5 no
C236 . C235 . H2351 . 119.1 no
C235 . C236 . C231 . 120.5(4) yes
C235 . C236 . H2361 . 119.5 no
C231 . C236 . H2361 . 120.1 no
C218 . C237 . C222 . 105.8(3) yes
C218 . C237 . O238 . 108.4(3) yes
C222 . C237 . O238 . 110.2(3) yes
C218 . C237 . C239 . 111.6(3) yes
C222 . C237 . C239 . 112.5(4) yes
O238 . C237 . C239 . 108.1(3) yes
C237 . O238 . H2381 . 109.1 no
C237 . C239 . C240 . 120.9(4) yes
C237 . C239 . C244 . 120.4(4) yes
C240 . C239 . C244 . 118.6(4) yes
C239 . C240 . C241 . 121.2(5) yes
C239 . C240 . H2401 . 120.2 no
C241 . C240 . H2401 . 118.5 no
C240 . C241 . C242 . 119.2(5) yes
C240 . C241 . H2411 . 119.7 no
C242 . C241 . H2411 . 121.1 no
C241 . C242 . C243 . 120.4(5) yes
C241 . C242 . H2421 . 119.9 no
C243 . C242 . H2421 . 119.7 no
C242 . C243 . C244 . 120.2(5) yes
C242 . C243 . H2431 . 120.6 no
C244 . C243 . H2431 . 119.3 no
C243 . C244 . C239 . 120.4(4) yes
C243 . C244 . H2441 . 119.5 no
C239 . C244 . H2441 . 120.2 no
C225 . O245 . C246 . 114.4(4) yes
C225 . O245 . C546 . 112.7(7) yes
O245 . C246 . C247 . 110.3(4) yes
O245 . C246 . H2462 . 109.9 no
C247 . C246 . H2462 . 109.9 no
O245 . C246 . H2461 . 109.5 no
C247 . C246 . H2461 . 109.3 no
H2462 . C246 . H2461 . 107.9 no
C246 . C247 . C248 . 110.0(5) yes
C246 . C247 . H2471 . 110.6 no
C248 . C247 . H2471 . 109.7 no
C246 . C247 . H2472 . 108.2 no
C248 . C247 . H2472 . 108.2 no
H2471 . C247 . H2472 . 110.1 no
C247 . C248 . H2482 . 108.8 no
C247 . C248 . H2481 . 110.0 no
H2482 . C248 . H2481 . 109.3 no
C247 . C248 . H2483 . 109.2 no
H2482 . C248 . H2483 . 109.5 no
H2481 . C248 . H2483 . 110.0 no
O245 . C546 . C547 . 111.7(6) yes
O245 . C546 . H5462 . 109.4 no
C547 . C546 . H5462 . 109.6 no
O245 . C546 . H5461 . 108.5 no
C547 . C546 . H5461 . 108.2 no
H5462 . C546 . H5461 . 109.4 no
C546 . C547 . C548 . 107.8(6) yes
C546 . C547 . H5472 . 110.0 no
C548 . C547 . H5472 . 109.0 no
C546 . C547 . H5471 . 110.7 no
C548 . C547 . H5471 . 110.4 no
H5472 . C547 . H5471 . 108.8 no
C547 . C548 . H5483 . 110.6 no
C547 . C548 . H5481 . 109.5 no
H5483 . C548 . H5481 . 109.6 no
C547 . C548 . H5482 . 108.0 no
H5483 . C548 . H5482 . 109.2 no
H5481 . C548 . H5482 . 109.9 no
C226 . O249 . C250 . 123.0(5) yes
C226 . O249 . C550 . 106.1(6) yes
O249 . C250 . C251 . 107.9(4) yes
O249 . C250 . H2501 . 110.0 no
C251 . C250 . H2501 . 110.5 no
O249 . C250 . H2502 . 109.1 no
C251 . C250 . H2502 . 109.1 no
H2501 . C250 . H2502 . 110.1 no
C250 . C251 . C252 . 108.7(4) yes
C250 . C251 . H2511 . 109.4 no
C252 . C251 . H2511 . 111.0 no
C250 . C251 . H2512 . 109.2 no
C252 . C251 . H2512 . 109.3 no
H2511 . C251 . H2512 . 109.3 no
C251 . C252 . H2521 . 108.8 no
C251 . C252 . H2523 . 108.9 no
H2521 . C252 . H2523 . 109.3 no
C251 . C252 . H2522 . 109.8 no
H2521 . C252 . H2522 . 110.3 no
H2523 . C252 . H2522 . 109.7 no
O249 . C550 . C551 . 111.0(5) yes
O249 . C550 . H5502 . 109.7 no
C551 . C550 . H5502 . 108.0 no
O249 . C550 . H5501 . 109.6 no
C551 . C550 . H5501 . 109.3 no
H5502 . C550 . H5501 . 109.2 no
C550 . C551 . C552 . 112.1(5) yes
C550 . C551 . H5511 . 109.2 no
C552 . C551 . H5511 . 109.7 no
C550 . C551 . H5512 . 107.5 no
C552 . C551 . H5512 . 107.5 no
H5511 . C551 . H5512 . 110.7 no
C551 . C552 . H5523 . 110.6 no
C551 . C552 . H5521 . 108.2 no
H5523 . C552 . H5521 . 109.7 no
C551 . C552 . H5522 . 109.3 no
H5523 . C552 . H5522 . 109.9 no
H5521 . C552 . H5522 . 109.2 no
C227 . O253 . C254 . 118.2(4) yes
C227 . O253 . C554 . 113.6(4) yes
O253 . C254 . C255 . 111.8(5) yes
O253 . C254 . H2541 . 109.1 no
C255 . C254 . H2541 . 108.5 no
O253 . C254 . H2542 . 107.8 no
C255 . C254 . H2542 . 107.5 no
H2541 . C254 . H2542 . 112.3 no
C254 . C255 . C256 . 107.8(7) yes
C254 . C255 . H2551 . 109.4 no
C256 . C255 . H2551 . 112.4 no
C254 . C255 . H2552 . 110.2 no
C256 . C255 . H2552 . 108.7 no
H2551 . C255 . H2552 . 108.3 no
C255 . C256 . H2561 . 111.9 no
C255 . C256 . H2562 . 107.2 no
H2561 . C256 . H2562 . 109.7 no
C255 . C256 . H2563 . 109.2 no
H2561 . C256 . H2563 . 109.2 no
H2562 . C256 . H2563 . 109.7 no
O253 . C554 . C555 . 104.2(6) yes
O253 . C554 . H5542 . 110.3 no
C555 . C554 . H5542 . 108.4 no
O253 . C554 . H5541 . 111.3 no
C555 . C554 . H5541 . 111.1 no
H5542 . C554 . H5541 . 111.3 no
C554 . C555 . C556 . 111.3(7) yes
C554 . C555 . H5551 . 108.6 no
C556 . C555 . H5551 . 109.7 no
C554 . C555 . H5552 . 107.9 no
C556 . C555 . H5552 . 108.7 no
H5551 . C555 . H5552 . 110.7 no
C555 . C556 . H5562 . 111.8 no
C555 . C556 . H5561 . 105.2 no
H5562 . C556 . H5561 . 109.5 no
C555 . C556 . H5563 . 109.8 no
H5562 . C556 . H5563 . 110.3 no
H5561 . C556 . H5563 . 110.2 no
C228 . O257 . C258 . 110.8(3) yes
C228 . O257 . C558 . 106.3(3) yes
O257 . C258 . C259 . 107.2(4) yes
O257 . C258 . H2582 . 110.1 no
C259 . C258 . H2582 . 108.4 no
O257 . C258 . H2581 . 112.6 no
C259 . C258 . H2581 . 107.6 no
H2582 . C258 . H2581 . 110.7 no
C258 . C259 . C260 . 105.8(5) yes
C258 . C259 . H2592 . 109.7 no
C260 . C259 . H2592 . 111.6 no
C258 . C259 . H2591 . 109.5 no
C260 . C259 . H2591 . 110.7 no
H2592 . C259 . H2591 . 109.5 no
C259 . C260 . H2603 . 109.5 no
C259 . C260 . H2601 . 107.1 no
H2603 . C260 . H2601 . 111.1 no
C259 . C260 . H2602 . 109.0 no
H2603 . C260 . H2602 . 111.0 no
H2601 . C260 . H2602 . 109.0 no
O257 . C558 . C559 . 110.0(8) yes
O257 . C558 . H5581 . 110.1 no
C559 . C558 . H5581 . 109.5 no
O257 . C558 . H5582 . 109.0 no
C559 . C558 . H5582 . 108.8 no
H5581 . C558 . H5582 . 109.4 no
C558 . C559 . C560 . 108.8(8) yes
C558 . C559 . H5592 . 109.3 no
C560 . C559 . H5592 . 111.4 no
C558 . C559 . H5591 . 108.1 no
C560 . C559 . H5591 . 109.1 no
H5592 . C559 . H5591 . 110.0 no
C559 . C560 . H5601 . 109.0 no
C559 . C560 . H5602 . 109.5 no
H5601 . C560 . H5602 . 109.4 no
C559 . C560 . H5603 . 109.9 no
H5601 . C560 . H5603 . 109.5 no
H5602 . C560 . H5603 . 109.5 no
O702 . C701 . H7011 . 112.1 no
O702 . C701 . H7012 . 108.2 no
H7011 . C701 . H7012 . 108.1 no
O702 . C701 . H7013 . 110.0 no
H7011 . C701 . H7013 . 109.7 no
H7012 . C701 . H7013 . 108.6 no
C701 . O702 . H7021 . 109.3 no
O802 . C801 . H8012 . 112.3 no
O802 . C801 . H8011 . 108.5 no
H8012 . C801 . H8011 . 110.1 no
O802 . C801 . H8013 . 108.2 no
H8012 . C801 . H8013 . 108.9 no
H8011 . C801 . H8013 . 108.7 no
C801 . O802 . H8021 . 110.2 no
O704 . C703 . H7031 . 108.6 no
O704 . C703 . H7032 . 108.0 no
H7031 . C703 . H7032 . 110.2 no
O704 . C703 . H7033 . 109.5 no
H7031 . C703 . H7033 . 110.0 no
H7032 . C703 . H7033 . 110.6 no
C703 . O704 . H7041 . 109.2 no
O804 . C803 . H8031 . 109.6 no
O804 . C803 . H8032 . 109.7 no
H8031 . C803 . H8032 . 108.6 no
O804 . C803 . H8033 . 110.4 no
H8031 . C803 . H8033 . 109.0 no
H8032 . C803 . H8033 . 109.4 no
C803 . O804 . H8041 . 119.6 no
O706 . C705 . H7051 . 107.7 no
O706 . C705 . H7052 . 109.6 no
H7051 . C705 . H7052 . 108.7 no
O706 . C705 . H7053 . 111.2 no
H7051 . C705 . H7053 . 109.7 no
H7052 . C705 . H7053 . 109.8 no
C705 . O706 . H7061 . 112.5 no
O806 . C805 . H8051 . 109.4 no
O806 . C805 . H8052 . 110.1 no
H8051 . C805 . H8052 . 108.5 no
O806 . C805 . H8053 . 109.8 no
H8051 . C805 . H8053 . 109.5 no
H8052 . C805 . H8053 . 109.4 no
C805 . O806 . H8061 . 131.8 no
O708 . C707 . H7071 . 109.4 no
O708 . C707 . H7072 . 110.2 no
H7071 . C707 . H7072 . 109.5 no
O708 . C707 . H7073 . 108.7 no
H7071 . C707 . H7073 . 109.5 no
H7072 . C707 . H7073 . 109.5 no
C707 . O708 . H7081 . 109.4 no
O808 . C807 . H8071 . 109.4 no
O808 . C807 . H8072 . 109.6 no
H8071 . C807 . H8072 . 109.5 no
O808 . C807 . H8073 . 109.5 no
H8071 . C807 . H8073 . 109.5 no
H8072 . C807 . H8073 . 109.5 no
C807 . O808 . H8081 . 109.4 no
O710 . C709 . H7091 . 109.8 no
O710 . C709 . H7092 . 108.5 no
H7091 . C709 . H7092 . 109.5 no
O710 . C709 . H7093 . 110.1 no
H7091 . C709 . H7093 . 109.5 no
H7092 . C709 . H7093 . 109.5 no
C709 . O710 . H7101 . 109.8 no
O810 . C809 . H8091 . 98.6 no
O810 . C809 . H8092 . 120.2 no
H8091 . C809 . H8092 . 109.5 no
O810 . C809 . H8093 . 108.9 no
H8091 . C809 . H8093 . 109.5 no
H8092 . C809 . H8093 . 109.5 no
C809 . O810 . H8101 . 98.6 no
Cl902 . C901 . Cl903 . 110.0(3) yes
Cl902 . C901 . H9011 . 109.4 no
Cl903 . C901 . H9011 . 109.4 no
Cl902 . C901 . H9012 . 109.2 no
Cl903 . C901 . H9012 . 109.3 no
H9011 . C901 . H9012 . 109.5 no
Cl912 . C911 . Cl913 . 109.7(6) yes
Cl912 . C911 . H9111 . 109.0 no
Cl913 . C911 . H9111 . 108.9 no
Cl912 . C911 . H9112 . 109.9 no
Cl913 . C911 . H9112 . 109.9 no
H9111 . C911 . H9112 . 109.5 no
H9041 . O904 . H9042 . 104.9 no
H9082 . O908 . H9081 . 114.1 no
O915 . C914 . H9141 . 108.6 no
O915 . C914 . H9142 . 109.5 no
H9141 . C914 . H9142 . 109.5 no
O915 . C914 . H9143 . 110.3 no
H9141 . C914 . H9143 . 109.5 no
H9142 . C914 . H9143 . 109.5 no
C914 . O915 . H9151 . 108.6 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
O704 . H7041 . O130 . 169 0.820 1.897 2.705(10) yes
O804 . H8041 . O138 . 158 0.819 1.962 2.737(10) yes
O706 . H7061 . O238 . 174 0.823 2.047 2.866(10) yes
O806 . H8061 . O230 . 152 0.809 2.055 2.795(10) yes
O904 . H9041 . O149 . 135 0.823 2.410 3.045(10) yes
O904 . H9041 . O153 . 148 0.823 2.418 3.144(10) yes
O38 . H381 . O908 . 149 0.826 2.016 2.761(4) yes
O904 . H9042 . O145 . 142 0.831 2.338 3.036(4) yes
O904 . H9042 . O157 . 137 0.831 2.343 3.007(10) yes
O30 . H301 . O904 . 169 0.824 1.918 2.731(4) yes
O130 . H1301 . O710 4_555 164 0.818 1.943 2.738(10) yes
O130 . H1301 . O810 4_555 169 0.818 1.996 2.803(10) yes
O908 . H9082 . O245 . 131 0.826 2.490 3.099(10) yes
O908 . H9082 . O257 . 154 0.826 2.329 3.092(10) yes
O138 . H1381 . O915 4_555 158 0.803 1.927 2.687(10) yes
O908 . H9081 . O249 . 134 0.826 2.406 3.039(10) yes
O908 . H9081 . O253 . 150 0.826 2.250 2.995(10) yes
O230 . H2301 . O806 . 173 0.950 1.849 2.795(10) yes
O810 . H8101 . O230 . 166 0.950 1.505 2.437(10) yes
O710 . H7101 . O230 . 177 0.950 1.814 2.764(10) yes
O708 . H7081 . O710 . 179 0.950 1.786 2.736(10) yes
O708 . H7081 . O810 . 176 0.950 2.598 3.546(10) yes
O808 . H8081 . O710 . 163 0.950 1.895 2.815(10) yes
O808 . H8081 . O810 . 161 0.950 2.589 3.502(10) yes
O915 . H9151 . O238 . 135 0.950 1.979 2.733(10) yes
O238 . H2381 . O708 1_455 164 0.950 1.887 2.812(10) yes
O238 . H2381 . O808 1_455 147 0.950 2.209 3.049(10) yes
O702 . H7021 . O30 . 175 0.950 2.001 2.948(10) yes
O802 . H8021 . O38 . 172 0.950 1.993 2.937(10) yes
C901 . H9011 . O49 . 148 0.950 2.459 3.304(10) yes
C901 . H9011 . O53 . 134 0.950 2.496 3.224(10) yes
C901 . H9012 . O57 . 154 0.950 2.388 3.270(10) yes
C911 . H9111 . O49 . 155 0.950 2.290 3.177(10) yes
C911 . H9112 . O45 . 135 0.950 2.439 3.179(10) yes
C911 . H9112 . O57 . 148 0.950 2.590 3.433(10) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 21/01/16 at 18:02:14
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) PART(2002, OCC) 
EQUIVALENCE PART(3001, OCC) PART(3002, OCC) 
EQUIVALENCE PART(4001, OCC) PART(4002, OCC) 
EQUIVALENCE PART(5001, OCC) PART(5002, OCC) 
EQUIVALENCE PART(6001, OCC) PART(6002, OCC) 
EQUIVALENCE PART(7001, OCC) PART(7002, OCC) 
EQUIVALENCE PART(8001, OCC) PART(8002, OCC) 
EQUIVALENCE PART(9001, OCC) PART(9002, OCC) 
EQUIVALENCE PART(10001, OCC) PART(10002, OCC) 
EQUIVALENCE PART(11001, OCC) PART(11002, OCC) 
EQUIVALENCE PART(12001, OCC) PART(12002, OCC) 
EQUIVALENCE PART(13001, OCC) PART(13002, OCC) 
EQUIVALENCE PART(14001, OCC) PART(14002, OCC) 
EQUIVALENCE PART(15001, OCC) PART(15002, OCC) 
EQUIVALENCE PART(16001, OCC) PART(16002, OCC) 
EQUIVALENCE PART(17001, OCC) PART(17002, OCC) 
WEIGHT -1 PART(1002, OCC) 
WEIGHT -1 PART(2002, OCC) 
WEIGHT -1 PART(3002, OCC) 
WEIGHT -1 PART(4002, OCC) 
WEIGHT -1 PART(5002, OCC) 
WEIGHT -1 PART(6002, OCC) 
WEIGHT -1 PART(7002, OCC) 
WEIGHT -1 PART(8002, OCC) 
WEIGHT -1 PART(9002, OCC) 
WEIGHT -1 PART(10002, OCC) 
WEIGHT -1 PART(11002, OCC) 
WEIGHT -1 PART(12002, OCC) 
WEIGHT -1 PART(13002, OCC) 
WEIGHT -1 PART(14002, OCC) 
WEIGHT -1 PART(15002, OCC) 
WEIGHT -1 PART(16002, OCC) 
WEIGHT -1 PART(17002, 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 O   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE O   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  47,X'S) H   ( 472,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 483,X'S) H   ( 481,X'S) H   ( 482,X'S) 
RIDE C   ( 346,X'S) H   (3461,X'S) H   (3462,X'S) 
RIDE C   ( 347,X'S) H   (3471,X'S) H   (3472,X'S) 
RIDE C   ( 348,X'S) H   (3481,X'S) H   (3483,X'S) H   (3482,X'S) 
RIDE C   (  50,X'S) H   ( 502,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) 
RIDE C   (  52,X'S) H   ( 523,X'S) H   ( 522,X'S) H   ( 521,X'S) 
RIDE C   ( 350,X'S) H   (3502,X'S) H   (3501,X'S) 
RIDE C   ( 351,X'S) H   (3512,X'S) H   (3511,X'S) 
RIDE C   ( 352,X'S) H   (3521,X'S) H   (3522,X'S) H   (3523,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 563,X'S) H   ( 562,X'S) 
RIDE C   ( 354,X'S) H   (3542,X'S) H   (3541,X'S) 
RIDE C   ( 355,X'S) H   (3552,X'S) H   (3551,X'S) 
RIDE C   ( 356,X'S) H   (3563,X'S) H   (3561,X'S) H   (3562,X'S) 
RIDE C   (  58,X'S) H   ( 582,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) H   ( 592,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) H   ( 603,X'S) H   ( 602,X'S) 
RIDE C   ( 358,X'S) H   (3582,X'S) H   (3581,X'S) 
RIDE C   ( 359,X'S) H   (3591,X'S) H   (3592,X'S) 
RIDE C   ( 360,X'S) H   (3603,X'S) H   (3602,X'S) H   (3601,X'S) 
RIDE C   ( 102,X'S) H   (1022,X'S) H   (1021,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) H   (1082,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 114,X'S) H   (1142,X'S) H   (1141,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) H   (1202,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE O   ( 130,X'S) H   (1301,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) 
RIDE O   ( 138,X'S) H   (1381,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) 
RIDE C   ( 141,X'S) H   (1411,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) 
RIDE C   ( 146,X'S) H   (1462,X'S) H   (1461,X'S) 
RIDE C   ( 147,X'S) H   (1471,X'S) H   (1472,X'S) 
RIDE C   ( 148,X'S) H   (1482,X'S) H   (1483,X'S) H   (1481,X'S) 
RIDE C   ( 150,X'S) H   (1501,X'S) H   (1502,X'S) 
RIDE C   ( 151,X'S) H   (1511,X'S) H   (1512,X'S) 
RIDE C   ( 152,X'S) H   (1521,X'S) H   (1522,X'S) H   (1523,X'S) 
RIDE C   ( 450,X'S) H   (4501,X'S) H   (4502,X'S) 
RIDE C   ( 451,X'S) H   (4511,X'S) H   (4512,X'S) 
RIDE C   ( 452,X'S) H   (4521,X'S) H   (4523,X'S) H   (4522,X'S) 
RIDE C   ( 154,X'S) H   (1542,X'S) H   (1541,X'S) 
RIDE C   ( 155,X'S) H   (1552,X'S) H   (1551,X'S) 
RIDE C   ( 156,X'S) H   (1563,X'S) H   (1561,X'S) H   (1562,X'S) 
RIDE C   ( 454,X'S) H   (4541,X'S) H   (4542,X'S) 
RIDE C   ( 455,X'S) H   (4551,X'S) H   (4552,X'S) 
RIDE C   ( 456,X'S) H   (4562,X'S) H   (4563,X'S) H   (4561,X'S) 
RIDE C   ( 158,X'S) H   (1582,X'S) H   (1581,X'S) 
RIDE C   ( 159,X'S) H   (1591,X'S) H   (1592,X'S) 
RIDE C   ( 160,X'S) H   (1602,X'S) H   (1603,X'S) H   (1601,X'S) 
RIDE C   ( 458,X'S) H   (4581,X'S) H   (4582,X'S) 
RIDE C   ( 459,X'S) H   (4591,X'S) H   (4592,X'S) 
RIDE C   ( 460,X'S) H   (4601,X'S) H   (4602,X'S) H   (4603,X'S) 
RIDE C   ( 202,X'S) H   (2021,X'S) H   (2022,X'S) 
RIDE C   ( 204,X'S) H   (2041,X'S) 
RIDE C   ( 205,X'S) H   (2051,X'S) 
RIDE C   ( 208,X'S) H   (2081,X'S) H   (2082,X'S) 
RIDE C   ( 211,X'S) H   (2111,X'S) 
RIDE C   ( 212,X'S) H   (2121,X'S) 
RIDE C   ( 214,X'S) H   (2142,X'S) H   (2141,X'S) 
RIDE C   ( 216,X'S) H   (2161,X'S) 
RIDE C   ( 217,X'S) H   (2171,X'S) 
RIDE C   ( 220,X'S) H   (2201,X'S) H   (2202,X'S) 
RIDE C   ( 223,X'S) H   (2231,X'S) 
RIDE C   ( 224,X'S) H   (2241,X'S) 
RIDE O   ( 230,X'S) H   (2301,X'S) 
RIDE C   ( 232,X'S) H   (2321,X'S) 
RIDE C   ( 233,X'S) H   (2331,X'S) 
RIDE C   ( 234,X'S) H   (2341,X'S) 
RIDE C   ( 235,X'S) H   (2351,X'S) 
RIDE C   ( 236,X'S) H   (2361,X'S) 
RIDE O   ( 238,X'S) H   (2381,X'S) 
RIDE C   ( 240,X'S) H   (2401,X'S) 
RIDE C   ( 241,X'S) H   (2411,X'S) 
RIDE C   ( 242,X'S) H   (2421,X'S) 
RIDE C   ( 243,X'S) H   (2431,X'S) 
RIDE C   ( 244,X'S) H   (2441,X'S) 
RIDE C   ( 246,X'S) H   (2462,X'S) H   (2461,X'S) 
RIDE C   ( 247,X'S) H   (2471,X'S) H   (2472,X'S) 
RIDE C   ( 248,X'S) H   (2482,X'S) H   (2481,X'S) H   (2483,X'S) 
CONTINUE C   ( 548,X'S) H   (5483,X'S) H   (5481,X'S) H   (5482,X'S) 
RIDE C   ( 546,X'S) H   (5462,X'S) H   (5461,X'S) 
RIDE C   ( 547,X'S) H   (5472,X'S) H   (5471,X'S) 
RIDE C   ( 250,X'S) H   (2501,X'S) H   (2502,X'S) 
RIDE C   ( 251,X'S) H   (2511,X'S) H   (2512,X'S) 
RIDE C   ( 252,X'S) H   (2521,X'S) H   (2523,X'S) H   (2522,X'S) 
CONTINUE C   ( 552,X'S) H   (5523,X'S) H   (5521,X'S) H   (5522,X'S) 
RIDE C   ( 550,X'S) H   (5502,X'S) H   (5501,X'S) 
RIDE C   ( 551,X'S) H   (5511,X'S) H   (5512,X'S) 
RIDE C   ( 254,X'S) H   (2541,X'S) H   (2542,X'S) 
CONTINUE C   ( 554,X'S) H   (5542,X'S) H   (5541,X'S) 
RIDE C   ( 255,X'S) H   (2551,X'S) H   (2552,X'S) 
RIDE C   ( 256,X'S) H   (2561,X'S) H   (2562,X'S) H   (2563,X'S) 
RIDE C   ( 555,X'S) H   (5551,X'S) H   (5552,X'S) 
RIDE C   ( 556,X'S) H   (5562,X'S) H   (5561,X'S) H   (5563,X'S) 
RIDE C   ( 258,X'S) H   (2582,X'S) H   (2581,X'S) 
CONTINUE C   ( 558,X'S) H   (5581,X'S) H   (5582,X'S) 
RIDE C   ( 259,X'S) H   (2592,X'S) H   (2591,X'S) 
RIDE C   ( 260,X'S) H   (2603,X'S) H   (2601,X'S) H   (2602,X'S) 
RIDE C   ( 559,X'S) H   (5592,X'S) H   (5591,X'S) 
RIDE C   ( 560,X'S) H   (5601,X'S) H   (5602,X'S) H   (5603,X'S) 
RIDE C   ( 701,X'S) H   (7011,X'S) H   (7012,X'S) H   (7013,X'S) 
CONTINUE C   ( 801,X'S) H   (8012,X'S) H   (8011,X'S) H   (8013,X'S) 
RIDE O   ( 702,X'S) H   (7021,X'S) 
RIDE O   ( 802,X'S) H   (8021,X'S) 
RIDE C   ( 703,X'S) H   (7031,X'S) H   (7032,X'S) H   (7033,X'S) 
CONTINUE C   ( 803,X'S) H   (8031,X'S) H   (8032,X'S) H   (8033,X'S) 
RIDE O   ( 704,X'S) H   (7041,X'S) 
RIDE O   ( 804,X'S) H   (8041,X'S) 
RIDE C   ( 705,X'S) H   (7051,X'S) H   (7052,X'S) H   (7053,X'S) 
CONTINUE C   ( 805,X'S) H   (8051,X'S) H   (8052,X'S) H   (8053,X'S) 
RIDE O   ( 706,X'S) H   (7061,X'S) 
RIDE O   ( 806,X'S) H   (8061,X'S) 
RIDE C   ( 707,X'S) H   (7071,X'S) H   (7072,X'S) H   (7073,X'S) 
RIDE O   ( 708,X'S) H   (7081,X'S) 
RIDE C   ( 807,X'S) H   (8071,X'S) H   (8072,X'S) H   (8073,X'S) 
RIDE O   ( 808,X'S) H   (8081,X'S) 
RIDE C   ( 709,X'S) H   (7091,X'S) H   (7092,X'S) H   (7093,X'S) 
RIDE O   ( 710,X'S) H   (7101,X'S) 
RIDE C   ( 809,X'S) H   (8091,X'S) H   (8092,X'S) H   (8093,X'S) 
RIDE O   ( 810,X'S) H   (8101,X'S) 
RIDE C   ( 901,X'S) H   (9011,X'S) H   (9012,X'S) 
RIDE C   ( 911,X'S) H   (9111,X'S) H   (9112,X'S) 
RIDE O   ( 904,X'S) H   (9041,X'S) H   (9042,X'S) 
RIDE O   ( 908,X'S) H   (9082,X'S) H   (9081,X'S) 
RIDE C   ( 914,X'S) H   (9141,X'S) H   (9142,X'S) H   (9143,X'S) 
RIDE O   ( 915,X'S) H   (9151,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 21/01/16 at 18:02:14
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.480000 , 0.005000 = O(45) TO C(46) 
DISTANCE 1.510000 , 0.005000 = C(46) TO C(47) 
DISTANCE 1.540000 , 0.005000 = C(47) TO C(48) 
ANGLE 109.000000 , 1.000000 = O(45) TO C(46) TO C(47) 
ANGLE 109.000000 , 1.000000 = C(46) TO C(47) TO C(48) 
DISTANCE 1.480000 , 0.005000 = O(45) TO C(346) 
DISTANCE 1.510000 , 0.005000 = C(346) TO C(347) 
DISTANCE 1.540000 , 0.005000 = C(347) TO C(348) 
ANGLE 109.000000 , 1.000000 = O(45) TO C(346) TO C(347) 
ANGLE 109.000000 , 1.000000 = C(346) TO C(347) TO C(348) 
U(IJ)'S  0.0, 0.001000 = C(46) TO C(346) 
U(IJ)'S  0.0, 0.010000 = C(47) TO C(347) 
U(IJ)'S  0.0, 0.010000 = C(48) TO C(348) 
DISTANCE 1.480000 , 0.005000 = O(49) TO C(50) 
DISTANCE 1.510000 , 0.005000 = C(50) TO C(51) 
DISTANCE 1.540000 , 0.005000 = C(51) TO C(52) 
ANGLE 109.000000 , 1.000000 = O(49) TO C(50) TO C(51) 
ANGLE 109.000000 , 1.000000 = C(50) TO C(51) TO C(52) 
DISTANCE 1.480000 , 0.005000 = O(49) TO C(350) 
DISTANCE 1.510000 , 0.005000 = C(350) TO C(351) 
DISTANCE 1.540000 , 0.005000 = C(351) TO C(352) 
ANGLE 109.000000 , 1.000000 = O(49) TO C(350) TO C(351) 
ANGLE 109.000000 , 1.000000 = C(350) TO C(351) TO C(352) 
U(IJ)'S  0.0, 0.001000 = C(50) TO C(350) 
U(IJ)'S  0.0, 0.010000 = C(51) TO C(351) 
U(IJ)'S  0.0, 0.001000 = C(52) TO C(352) 
DISTANCE 1.480000 , 0.005000 = O(53) TO C(54) 
DISTANCE 1.510000 , 0.005000 = C(54) TO C(55) 
DISTANCE 1.540000 , 0.005000 = C(55) TO C(56) 
ANGLE 109.000000 , 1.000000 = O(53) TO C(54) TO C(55) 
ANGLE 109.000000 , 1.000000 = C(54) TO C(55) TO C(56) 
DISTANCE 1.480000 , 0.005000 = O(53) TO C(354) 
DISTANCE 1.510000 , 0.005000 = C(354) TO C(355) 
DISTANCE 1.540000 , 0.005000 = C(355) TO C(356) 
ANGLE 109.000000 , 1.000000 = O(53) TO C(354) TO C(355) 
ANGLE 109.000000 , 1.000000 = C(354) TO C(355) TO C(356) 
U(IJ)'S  0.0, 0.001000 = C(54) TO C(354) 
U(IJ)'S  0.0, 0.010000 = C(55) TO C(355) 
U(IJ)'S  0.0, 0.010000 = C(56) TO C(356) 
DISTANCE 1.480000 , 0.005000 = O(57) TO C(58) 
DISTANCE 1.510000 , 0.005000 = C(58) TO C(59) 
DISTANCE 1.540000 , 0.005000 = C(59) TO C(60) 
ANGLE 109.000000 , 1.000000 = O(57) TO C(58) TO C(59) 
ANGLE 109.000000 , 1.000000 = C(58) TO C(59) TO C(60) 
DISTANCE 1.480000 , 0.005000 = O(57) TO C(358) 
DISTANCE 1.510000 , 0.005000 = C(358) TO C(359) 
DISTANCE 1.540000 , 0.005000 = C(359) TO C(360) 
ANGLE 109.000000 , 1.000000 = O(57) TO C(358) TO C(359) 
ANGLE 109.000000 , 1.000000 = C(358) TO C(359) TO C(360) 
U(IJ)'S  0.0, 0.010000 = O(57) TO C(358) 
U(IJ)'S  0.0, 0.001000 = C(58) TO C(358) 
U(IJ)'S  0.0, 0.010000 = C(59) TO C(359) 
U(IJ)'S  0.0, 0.001000 = C(60) TO C(360) 
DISTANCE 1.480000 , 0.005000 = O(149) TO C(150) 
DISTANCE 1.510000 , 0.005000 = C(150) TO C(151) 
DISTANCE 1.540000 , 0.005000 = C(151) TO C(152) 
ANGLE 109.000000 , 1.000000 = O(149) TO C(150) TO C(151) 
ANGLE 109.000000 , 1.000000 = C(150) TO C(151) TO C(152) 
DISTANCE 1.480000 , 0.005000 = O(149) TO C(450) 
DISTANCE 1.510000 , 0.005000 = C(450) TO C(451) 
DISTANCE 1.540000 , 0.005000 = C(451) TO C(452) 
ANGLE 109.000000 , 1.000000 = O(149) TO C(450) TO C(451) 
ANGLE 109.000000 , 1.000000 = C(450) TO C(451) TO C(452) 
U(IJ)'S  0.0, 0.001000 = C(150) TO C(450) 
U(IJ)'S  0.0, 0.001000 = C(151) TO C(451) 
U(IJ)'S  0.0, 0.020000 = C(152) TO C(452) 
DISTANCE 1.480000 , 0.005000 = O(153) TO C(154) 
DISTANCE 1.510000 , 0.005000 = C(154) TO C(155) 
DISTANCE 1.540000 , 0.005000 = C(155) TO C(156) 
ANGLE 109.000000 , 1.000000 = O(153) TO C(154) TO C(155) 
ANGLE 109.000000 , 1.000000 = C(154) TO C(155) TO C(156) 
DISTANCE 1.480000 , 0.005000 = O(153) TO C(454) 
DISTANCE 1.510000 , 0.005000 = C(454) TO C(455) 
DISTANCE 1.540000 , 0.005000 = C(455) TO C(456) 
ANGLE 109.000000 , 1.000000 = O(153) TO C(454) TO C(455) 
ANGLE 109.000000 , 1.000000 = C(454) TO C(455) TO C(456) 
U(IJ)'S  0.0, 0.001000 = C(154) TO C(454) 
U(IJ)'S  0.0, 0.001000 = C(155) TO C(455) 
U(IJ)'S  0.0, 0.020000 = C(156) TO C(456) 
DISTANCE 1.480000 , 0.005000 = O(157) TO C(158) 
DISTANCE 1.510000 , 0.005000 = C(158) TO C(159) 
DISTANCE 1.540000 , 0.005000 = C(159) TO C(160) 
ANGLE 109.000000 , 1.000000 = O(157) TO C(158) TO C(159) 
ANGLE 109.000000 , 1.000000 = C(158) TO C(159) TO C(160) 
DISTANCE 1.480000 , 0.005000 = O(157) TO C(458) 
DISTANCE 1.510000 , 0.005000 = C(458) TO C(459) 
DISTANCE 1.540000 , 0.005000 = C(459) TO C(460) 
ANGLE 109.000000 , 1.000000 = O(157) TO C(458) TO C(459) 
ANGLE 109.000000 , 1.000000 = C(458) TO C(459) TO C(460) 
U(IJ)'S  0.0, 0.001000 = C(158) TO C(458) 
U(IJ)'S  0.0, 0.010000 = C(159) TO C(459) 
U(IJ)'S  0.0, 0.001000 = C(160) TO C(460) 
DISTANCE 1.480000 , 0.005000 = O(245) TO C(246) 
DISTANCE 1.510000 , 0.005000 = C(246) TO C(247) 
DISTANCE 1.540000 , 0.005000 = C(247) TO C(248) 
ANGLE 109.000000 , 1.000000 = O(245) TO C(246) TO C(247) 
ANGLE 109.000000 , 1.000000 = C(246) TO C(247) TO C(248) 
DISTANCE 1.480000 , 0.005000 = O(245) TO C(546) 
DISTANCE 1.510000 , 0.005000 = C(546) TO C(547) 
DISTANCE 1.540000 , 0.005000 = C(547) TO C(548) 
ANGLE 109.000000 , 1.000000 = O(245) TO C(546) TO C(547) 
ANGLE 109.000000 , 1.000000 = C(546) TO C(547) TO C(548) 
U(IJ)'S  0.0, 0.001000 = C(246) TO C(546) 
U(IJ)'S  0.0, 0.010000 = C(247) TO C(547) 
U(IJ)'S  0.0, 0.001000 = C(248) TO C(548) 
DISTANCE 1.480000 , 0.005000 = O(249) TO C(250) 
DISTANCE 1.510000 , 0.005000 = C(250) TO C(251) 
DISTANCE 1.540000 , 0.005000 = C(251) TO C(252) 
ANGLE 109.000000 , 1.000000 = O(249) TO C(250) TO C(251) 
ANGLE 109.000000 , 1.000000 = C(250) TO C(251) TO C(252) 
DISTANCE 1.480000 , 0.005000 = O(249) TO C(550) 
DISTANCE 1.510000 , 0.005000 = C(550) TO C(551) 
DISTANCE 1.540000 , 0.005000 = C(551) TO C(552) 
ANGLE 109.000000 , 1.000000 = O(249) TO C(550) TO C(551) 
ANGLE 109.000000 , 1.000000 = C(550) TO C(551) TO C(552) 
U(IJ)'S  0.0, 0.010000 = C(250) TO C(550) 
U(IJ)'S  0.0, 0.010000 = C(251) TO C(551) 
U(IJ)'S  0.0, 0.001000 = C(252) TO C(552) 
DISTANCE 1.480000 , 0.005000 = O(253) TO C(254) 
DISTANCE 1.510000 , 0.005000 = C(254) TO C(255) 
DISTANCE 1.540000 , 0.005000 = C(255) TO C(256) 
ANGLE 109.000000 , 1.000000 = O(253) TO C(254) TO C(255) 
ANGLE 109.000000 , 1.000000 = C(254) TO C(255) TO C(256) 
DISTANCE 1.480000 , 0.005000 = O(253) TO C(554) 
DISTANCE 1.510000 , 0.005000 = C(554) TO C(555) 
DISTANCE 1.540000 , 0.005000 = C(555) TO C(556) 
ANGLE 109.000000 , 1.000000 = O(253) TO C(554) TO C(555) 
ANGLE 109.000000 , 1.000000 = C(554) TO C(555) TO C(556) 
U(IJ)'S  0.0, 0.010000 = O(253) TO C(254) 
U(IJ)'S  0.0, 0.010000 = O(253) TO C(256) 
U(IJ)'S  0.0, 0.001000 = C(254) TO C(554) 
U(IJ)'S  0.0, 0.010000 = C(255) TO C(555) 
U(IJ)'S  0.0, 0.010000 = C(256) TO C(556) 
DISTANCE 1.480000 , 0.005000 = O(257) TO C(258) 
DISTANCE 1.510000 , 0.005000 = C(258) TO C(259) 
DISTANCE 1.540000 , 0.005000 = C(259) TO C(260) 
ANGLE 109.000000 , 1.000000 = O(257) TO C(258) TO C(259) 
ANGLE 109.000000 , 1.000000 = C(258) TO C(259) TO C(260) 
DISTANCE 1.480000 , 0.005000 = O(257) TO C(558) 
DISTANCE 1.510000 , 0.005000 = C(558) TO C(559) 
DISTANCE 1.540000 , 0.005000 = C(559) TO C(560) 
ANGLE 109.000000 , 1.000000 = O(257) TO C(558) TO C(559) 
ANGLE 109.000000 , 1.000000 = C(558) TO C(559) TO C(560) 
U(IJ)'S  0.0, 0.001000 = C(258) TO C(558) 
U(IJ)'S  0.0, 0.001000 = C(259) TO C(559) 
U(IJ)'S  0.0, 0.010000 = C(260) TO C(560) 
DISTANCE 1.420000 , 0.005000 = C(701) TO O(702) 
DISTANCE 1.420000 , 0.005000 = C(801) TO O(802) 
U(IJ)'S  0.0, 0.001000 = C(701) TO C(801) 
DISTANCE 1.420000 , 0.005000 = C(703) TO O(704) 
DISTANCE 1.420000 , 0.005000 = C(803) TO O(804) 
U(IJ)'S  0.0, 0.001000 = C(703) TO C(803) 
DISTANCE 1.420000 , 0.005000 = C(705) TO O(706) 
DISTANCE 1.420000 , 0.005000 = C(805) TO O(806) 
U(IJ)'S  0.0, 0.001000 = C(705) TO C(805) 
U(IJ)'S  0.0, 0.010000 = C(705) TO O(706) 
DISTANCE 1.420000 , 0.005000 = C(707) TO O(708) 
DISTANCE 1.420000 , 0.005000 = C(807) TO O(808) 
U(IJ)'S  0.0, 0.010000 = C(707) TO C(807) 
U(IJ)'S  0.0, 0.010000 = O(708) TO O(808) 
DISTANCE 1.420000 , 0.005000 = C(709) TO O(710) 
DISTANCE 1.420000 , 0.005000 = C(809) TO O(810) 
U(IJ)'S  0.0, 0.001000 = C(709) TO C(809) 
U(IJ)'S  0.0, 0.010000 = O(710) TO O(810) 
DISTANCE 1.770000 , 0.005000 = C(901) TO CL(902) 
DISTANCE 1.770000 , 0.005000 = C(901) TO CL(903) 
ANGLE 111.000000 , 1.000000 = CL(902) TO C(901) TO CL(903) 
DISTANCE 1.770000 , 0.005000 = C(911) TO CL(912) 
DISTANCE 1.770000 , 0.005000 = C(911) TO CL(913) 
ANGLE 111.000000 , 1.000000 = CL(912) TO C(911) TO CL(913) 
U(IJ)'S  0.0, 0.001000 = C(901) TO C(911) 
U(IJ)'S  0.0, 0.001000 = CL(902) TO CL(912) 
U(IJ)'S  0.0, 0.001000 = CL(903) TO CL(913) 
END                                                                             
;
