#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:49:15 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180357 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/26/7202618.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7202618
loop_
_publ_author_name
'Edwin C. Constable'
'Marc Häusler'
'B. A. Hermann'
'Catherine E. Housecroft'
'Markus Neuburger'
'Silvia Schaffner'
'Lukas J. Scherer'
_publ_section_title
;
 Self-assembled monolayers as two-dimensional crystals: relationship to
 three-dimensional crystals
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              176
_journal_paper_doi               10.1039/b616968f
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C53 H82 O7'
_chemical_formula_sum            'C53 H82 O7'
_chemical_formula_weight         831.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-12-28
_audit_creation_method           CRYSTALS_ver_12.24
_cell_angle_alpha                100.7591(14)
_cell_angle_beta                 104.0137(14)
_cell_angle_gamma                101.7206(16)
_cell_formula_units_Z            2
_cell_length_a                   10.4631(2)
_cell_length_b                   15.6769(4)
_cell_length_c                   16.4620(5)
_cell_measurement_reflns_used    10052
_cell_measurement_temperature    173
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_cell_volume                     2484.93(11)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19837
_diffrn_reflns_theta_full        26.351
_diffrn_reflns_theta_max         26.351
_diffrn_reflns_theta_min         2.111
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0842
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         5680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000313
_refine_ls_structure_factor_coef F
_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:
0.881 0.528 0.285
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0795
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0763
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5680
_reflns_number_total             10120
_reflns_threshold_expression     I>2.50u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.7879(18)
_oxford_structure_analysis_title '12271040 ls_a69_5_173k'
_cod_data_source_file            b616968f.txt
_cod_data_source_block           ls_a69_5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7202618
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
O1 O 0.6977(4) -0.1254(3) 0.8402(4) 0.1190 0.6000 Uani . . . . . .
O2 O 0.8698(8) -0.0703(6) 0.9203(6) 0.1295 0.4000 Uani . . . . . .
O3 O 0.86166(18) 0.23779(13) 1.09206(13) 0.0592 1.0000 Uani . . . . . .
O4 O 1.42496(17) 0.42051(12) 1.32616(12) 0.0562 1.0000 Uani . . . . . .
O5 O 1.0505(2) 0.55067(14) 1.28236(15) 0.0707 1.0000 Uani . . . . . .
O6 O 0.41383(18) 0.10175(14) 0.92331(13) 0.0626 1.0000 Uani . . . . . .
O7 O 0.01796(19) 0.22981(13) 0.89768(13) 0.0621 1.0000 Uani . . . . . .
O8 O -0.16761(19) -0.05094(14) 0.69074(13) 0.0655 1.0000 Uani . . . . . .
C9 C 0.7620(3) -0.0650(2) 0.9038(2) 0.0694 1.0000 Uani . . . . . .
C10 C 0.7200(3) 0.01568(19) 0.93852(17) 0.0513 1.0000 Uani . . . . . .
C11 C 0.8168(3) 0.08833(18) 0.99825(17) 0.0505 1.0000 Uani . . . . . .
C12 C 0.7766(3) 0.16274(18) 1.03264(17) 0.0501 1.0000 Uani . . . . . .
C13 C 0.6397(3) 0.16455(19) 1.00617(18) 0.0525 1.0000 Uani . . . . . .
C14 C 0.5447(3) 0.09198(19) 0.94599(18) 0.0526 1.0000 Uani . . . . . .
C15 C 0.5825(3) 0.01708(19) 0.91245(18) 0.0530 1.0000 Uani . . . . . .
C16 C 1.0022(3) 0.23887(19) 1.12093(18) 0.0532 1.0000 Uani . . . . . .
C17 C 1.0794(3) 0.32655(18) 1.18656(17) 0.0488 1.0000 Uani . . . . . .
C18 C 1.2144(3) 0.33514(18) 1.22924(17) 0.0493 1.0000 Uani . . . . . .
C19 C 1.2912(3) 0.41632(18) 1.28798(18) 0.0500 1.0000 Uani . . . . . .
C20 C 1.2330(3) 0.48674(18) 1.30461(18) 0.0520 1.0000 Uani . . . . . .
C21 C 1.0966(3) 0.47614(19) 1.26093(19) 0.0555 1.0000 Uani . . . . . .
C22 C 1.0184(3) 0.39708(19) 1.20195(18) 0.0535 1.0000 Uani . . . . . .
C23 C 1.5086(3) 0.50535(17) 1.38026(18) 0.0506 1.0000 Uani . . . . . .
C24 C 1.6522(3) 0.49733(18) 1.41346(18) 0.0521 1.0000 Uani . . . . . .
C25 C 1.7429(3) 0.58447(17) 1.47566(18) 0.0502 1.0000 Uani . . . . . .
C26 C 1.8894(3) 0.58129(18) 1.51429(18) 0.0510 1.0000 Uani . . . . . .
C27 C 1.9737(3) 0.66807(18) 1.58034(18) 0.0528 1.0000 Uani . . . . . .
C28 C 2.1201(3) 0.66776(19) 1.62301(19) 0.0554 1.0000 Uani . . . . . .
C29 C 2.2010(3) 0.7538(2) 1.6911(2) 0.0676 1.0000 Uani . . . . . .
C30 C 2.3436(3) 0.7511(3) 1.7370(3) 0.0883 1.0000 Uani . . . . . .
C31 C 0.9122(3) 0.5490(2) 1.2429(2) 0.0606 1.0000 Uani . . . . . .
C32 C 0.8979(3) 0.6412(2) 1.2801(2) 0.0607 1.0000 Uani . . . . . .
C33 C 0.7563(3) 0.6543(2) 1.2466(2) 0.0597 1.0000 Uani . . . . . .
C34 C 0.7489(3) 0.7470(2) 1.2905(2) 0.0585 1.0000 Uani . . . . . .
C35 C 0.6108(3) 0.7660(2) 1.2614(2) 0.0600 1.0000 Uani . . . . . .
C36 C 0.6097(3) 0.85881(19) 1.30846(19) 0.0568 1.0000 Uani . . . . . .
C37 C 0.4753(3) 0.8831(2) 1.2799(2) 0.0607 1.0000 Uani . . . . . .
C38 C 0.4825(3) 0.9778(2) 1.3252(2) 0.0729 1.0000 Uani . . . . . .
C39 C 0.3127(3) 0.0282(2) 0.86171(19) 0.0552 1.0000 Uani . . . . . .
C40 C 0.1773(3) 0.0519(2) 0.84041(18) 0.0529 1.0000 Uani . . . . . .
C41 C 0.1579(3) 0.13183(19) 0.88035(18) 0.0535 1.0000 Uani . . . . . .
C42 C 0.0293(3) 0.14906(19) 0.85599(17) 0.0517 1.0000 Uani . . . . . .
C43 C -0.0773(3) 0.08568(19) 0.79289(18) 0.0525 1.0000 Uani . . . . . .
C44 C -0.0556(3) 0.00581(19) 0.75259(18) 0.0534 1.0000 Uani . . . . . .
C45 C 0.0712(3) -0.0119(2) 0.77578(18) 0.0538 1.0000 Uani . . . . . .
C46 C -0.1098(3) 0.25146(19) 0.86812(18) 0.0543 1.0000 Uani . . . . . .
C47 C -0.0983(3) 0.34543(19) 0.9178(2) 0.0596 1.0000 Uani . . . . . .
C48 C -0.2290(3) 0.3743(2) 0.8864(2) 0.0609 1.0000 Uani . . . . . .
C49 C -0.2190(3) 0.4700(2) 0.9336(2) 0.0619 1.0000 Uani . . . . . .
C50 C -0.3453(3) 0.5028(2) 0.9012(2) 0.0666 1.0000 Uani . . . . . .
C51 C -0.3320(4) 0.5983(2) 0.9488(2) 0.0772 1.0000 Uani . . . . . .
C52 C -0.4473(4) 0.6403(3) 0.9083(3) 0.0936 1.0000 Uani . . . . . .
C53 C -0.5807(5) 0.5973(3) 0.9145(4) 0.1075 1.0000 Uani . . . . . .
C54 C -0.1484(3) -0.1264(2) 0.6357(2) 0.0783 1.0000 Uani . . . . . .
C55 C -0.2783(4) -0.1646(2) 0.5605(2) 0.0758 1.0000 Uani . . . . . .
C56 C -0.3936(4) -0.2135(2) 0.5867(3) 0.0857 1.0000 Uani . . . . . .
C57 C -0.5299(4) -0.2547(3) 0.5137(3) 0.0852 1.0000 Uani . . . . . .
C58 C -0.6059(5) -0.1850(3) 0.4954(4) 0.1202 1.0000 Uani . . . . . .
C59 C -0.7406(5) -0.2144(4) 0.4370(4) 0.1332 1.0000 Uani . . . . . .
C60 C -0.8092(5) -0.1421(4) 0.4168(4) 0.1120 1.0000 Uani . . . . . .
C61 C -0.8695(5) -0.0997(4) 0.4812(4) 0.1216 1.0000 Uani . . . . . .
H1 H 0.8530 -0.0703 0.9362 0.0802 0.6000 Uiso R . . . . .
H2 H 0.6896 -0.1179 0.8632 0.0802 0.4000 Uiso R . . . . .
H111 H 0.9147 0.0871 1.0164 0.0609 1.0000 Uiso R . . . . .
H131 H 0.6109 0.2183 1.0308 0.0634 1.0000 Uiso R . . . . .
H151 H 0.5128 -0.0358 0.8699 0.0616 1.0000 Uiso R . . . . .
H161 H 1.0112 0.1876 1.1481 0.0619 1.0000 Uiso R . . . . .
H162 H 1.0404 0.2331 1.0706 0.0619 1.0000 Uiso R . . . . .
H181 H 1.2564 0.2839 1.2182 0.0579 1.0000 Uiso R . . . . .
H201 H 1.2879 0.5445 1.3474 0.0602 1.0000 Uiso R . . . . .
H221 H 0.9207 0.3904 1.1710 0.0640 1.0000 Uiso R . . . . .
H231 H 1.4725 0.5230 1.4301 0.0582 1.0000 Uiso R . . . . .
H232 H 1.5085 0.5520 1.3463 0.0582 1.0000 Uiso R . . . . .
H241 H 1.6508 0.4478 1.4440 0.0618 1.0000 Uiso R . . . . .
H242 H 1.6896 0.4831 1.3636 0.0618 1.0000 Uiso R . . . . .
H251 H 1.7024 0.5991 1.5240 0.0594 1.0000 Uiso R . . . . .
H252 H 1.7448 0.6331 1.4440 0.0594 1.0000 Uiso R . . . . .
H261 H 1.8880 0.5305 1.5431 0.0613 1.0000 Uiso R . . . . .
H262 H 1.9327 0.5709 1.4667 0.0613 1.0000 Uiso R . . . . .
H271 H 1.9278 0.6790 1.6266 0.0629 1.0000 Uiso R . . . . .
H272 H 1.9763 0.7182 1.5506 0.0629 1.0000 Uiso R . . . . .
H281 H 2.1178 0.6163 1.6510 0.0661 1.0000 Uiso R . . . . .
H282 H 2.1673 0.6593 1.5772 0.0661 1.0000 Uiso R . . . . .
H291 H 2.1509 0.7643 1.7350 0.0765 1.0000 Uiso R . . . . .
H292 H 2.2082 0.8047 1.6624 0.0765 1.0000 Uiso R . . . . .
H301 H 2.3914 0.8095 1.7808 0.0958 1.0000 Uiso R . . . . .
H302 H 2.3382 0.7009 1.7666 0.0958 1.0000 Uiso R . . . . .
H303 H 2.3955 0.7413 1.6940 0.0958 1.0000 Uiso R . . . . .
H311 H 0.8483 0.5015 1.2574 0.0753 1.0000 Uiso R . . . . .
H312 H 0.8929 0.5373 1.1787 0.0753 1.0000 Uiso R . . . . .
H321 H 0.9204 0.6512 1.3443 0.0758 1.0000 Uiso R . . . . .
H322 H 0.9644 0.6870 1.2654 0.0758 1.0000 Uiso R . . . . .
H331 H 0.6882 0.6073 1.2587 0.0735 1.0000 Uiso R . . . . .
H332 H 0.7346 0.6481 1.1829 0.0735 1.0000 Uiso R . . . . .
H341 H 0.7722 0.7526 1.3542 0.0719 1.0000 Uiso R . . . . .
H342 H 0.8179 0.7932 1.2781 0.0719 1.0000 Uiso R . . . . .
H351 H 0.5409 0.7199 1.2731 0.0730 1.0000 Uiso R . . . . .
H352 H 0.5874 0.7620 1.1980 0.0730 1.0000 Uiso R . . . . .
H361 H 0.6306 0.8616 1.3716 0.0690 1.0000 Uiso R . . . . .
H362 H 0.6826 0.9042 1.2984 0.0690 1.0000 Uiso R . . . . .
H371 H 0.4029 0.8402 1.2931 0.0729 1.0000 Uiso R . . . . .
H372 H 0.4513 0.8775 1.2162 0.0729 1.0000 Uiso R . . . . .
H381 H 0.3921 0.9908 1.3045 0.0884 1.0000 Uiso R . . . . .
H382 H 0.5058 0.9840 1.3890 0.0884 1.0000 Uiso R . . . . .
H383 H 0.5542 1.0213 1.3121 0.0884 1.0000 Uiso R . . . . .
H391 H 0.3031 -0.0257 0.8862 0.0657 1.0000 Uiso R . . . . .
H392 H 0.3409 0.0144 0.8079 0.0657 1.0000 Uiso R . . . . .
H411 H 0.2350 0.1772 0.9264 0.0614 1.0000 Uiso R . . . . .
H431 H -0.1695 0.0972 0.7763 0.0618 1.0000 Uiso R . . . . .
H451 H 0.0861 -0.0694 0.7467 0.0642 1.0000 Uiso R . . . . .
H461 H -0.1844 0.2076 0.8784 0.0627 1.0000 Uiso R . . . . .
H462 H -0.1305 0.2487 0.8050 0.0627 1.0000 Uiso R . . . . .
H471 H -0.0814 0.3468 0.9806 0.0671 1.0000 Uiso R . . . . .
H472 H -0.0202 0.3883 0.9097 0.0671 1.0000 Uiso R . . . . .
H481 H -0.3064 0.3323 0.8961 0.0708 1.0000 Uiso R . . . . .
H482 H -0.2472 0.3709 0.8232 0.0708 1.0000 Uiso R . . . . .
H491 H -0.2047 0.4724 0.9964 0.0719 1.0000 Uiso R . . . . .
H492 H -0.1386 0.5113 0.9262 0.0719 1.0000 Uiso R . . . . .
H501 H -0.4258 0.4621 0.9091 0.0795 1.0000 Uiso R . . . . .
H502 H -0.3603 0.5003 0.8384 0.0795 1.0000 Uiso R . . . . .
H511 H -0.3329 0.5983 1.0094 0.0917 1.0000 Uiso R . . . . .
H512 H -0.2427 0.6368 0.9495 0.0917 1.0000 Uiso R . . . . .
H521 H -0.4227 0.7054 0.9389 0.1160 1.0000 Uiso R . . . . .
H522 H -0.4535 0.6345 0.8458 0.1160 1.0000 Uiso R . . . . .
H531 H -0.6499 0.6271 0.8875 0.1302 1.0000 Uiso R . . . . .
H532 H -0.5764 0.6031 0.9767 0.1302 1.0000 Uiso R . . . . .
H533 H -0.6072 0.5322 0.8836 0.1302 1.0000 Uiso R . . . . .
H541 H -0.1319 -0.1729 0.6683 0.0874 1.0000 Uiso R . . . . .
H542 H -0.0688 -0.1068 0.6138 0.0874 1.0000 Uiso R . . . . .
H551 H -0.3051 -0.1141 0.5375 0.0890 1.0000 Uiso R . . . . .
H552 H -0.2600 -0.2073 0.5141 0.0890 1.0000 Uiso R . . . . .
H561 H -0.4104 -0.1702 0.6333 0.1006 1.0000 Uiso R . . . . .
H562 H -0.3652 -0.2635 0.6100 0.1006 1.0000 Uiso R . . . . .
H571 H -0.5886 -0.3022 0.5314 0.0966 1.0000 Uiso R . . . . .
H572 H -0.5100 -0.2822 0.4598 0.0966 1.0000 Uiso R . . . . .
H581 H -0.6125 -0.1524 0.5519 0.1440 1.0000 Uiso R . . . . .
H582 H -0.5498 -0.1423 0.4715 0.1440 1.0000 Uiso R . . . . .
H591 H -0.7989 -0.2540 0.4624 0.1685 1.0000 Uiso R . . . . .
H592 H -0.7357 -0.2502 0.3813 0.1685 1.0000 Uiso R . . . . .
H601 H -0.8843 -0.1693 0.3616 0.1417 1.0000 Uiso R . . . . .
H602 H -0.7395 -0.0932 0.4084 0.1417 1.0000 Uiso R . . . . .
H611 H -0.9113 -0.0532 0.4595 0.1474 1.0000 Uiso R . . . . .
H612 H -0.9413 -0.1466 0.4903 0.1474 1.0000 Uiso R . . . . .
H613 H -0.7966 -0.0706 0.5371 0.1474 1.0000 Uiso R . . . . .
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 0.0033 0.0016 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 0.0106 0.0060 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'
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
C12 . O3 . C16 . 116.9(2) yes
C19 . O4 . C23 . 116.7(2) yes
C21 . O5 . C31 . 119.7(2) yes
C14 . O6 . C39 . 116.6(2) yes
C42 . O7 . C46 . 116.8(2) yes
C44 . O8 . C54 . 117.8(2) yes
O1 . C9 . O2 . 107.0(5) yes
O1 . C9 . C10 . 126.9(3) yes
O2 . C9 . C10 . 123.9(5) yes
O1 . C9 . H1 . 116.547 no
C10 . C9 . H1 . 116.540 no
O2 . C9 . H2 . 118.041 no
C10 . C9 . H2 . 118.033 no
C9 . C10 . C11 . 119.4(3) yes
C9 . C10 . C15 . 120.0(3) yes
C11 . C10 . C15 . 120.6(3) yes
C10 . C11 . C12 . 119.4(2) yes
C10 . C11 . H111 . 120.324 no
C12 . C11 . H111 . 120.322 no
C11 . C12 . O3 . 124.9(2) yes
C11 . C12 . C13 . 120.1(2) yes
O3 . C12 . C13 . 115.0(2) yes
C12 . C13 . C14 . 119.9(3) yes
C12 . C13 . H131 . 120.074 no
C14 . C13 . H131 . 120.073 no
C13 . C14 . O6 . 115.0(2) yes
C13 . C14 . C15 . 120.7(2) yes
O6 . C14 . C15 . 124.3(2) yes
C10 . C15 . C14 . 119.3(3) yes
C10 . C15 . H151 . 120.340 no
C14 . C15 . H151 . 120.339 no
O3 . C16 . C17 . 109.2(2) yes
O3 . C16 . H161 . 109.543 no
C17 . C16 . H161 . 109.542 no
O3 . C16 . H162 . 109.544 no
C17 . C16 . H162 . 109.545 no
H161 . C16 . H162 . 109.467 no
C16 . C17 . C18 . 117.2(2) yes
C16 . C17 . C22 . 121.5(2) yes
C18 . C17 . C22 . 121.3(2) yes
C17 . C18 . C19 . 119.1(2) yes
C17 . C18 . H181 . 120.425 no
C19 . C18 . H181 . 120.428 no
C18 . C19 . O4 . 115.8(2) yes
C18 . C19 . C20 . 120.6(2) yes
O4 . C19 . C20 . 123.6(2) yes
C19 . C20 . C21 . 119.0(2) yes
C19 . C20 . H201 . 120.490 no
C21 . C20 . H201 . 120.491 no
C20 . C21 . O5 . 113.7(2) yes
C20 . C21 . C22 . 121.7(2) yes
O5 . C21 . C22 . 124.6(2) yes
C17 . C22 . C21 . 118.2(2) yes
C17 . C22 . H221 . 120.896 no
C21 . C22 . H221 . 120.900 no
O4 . C23 . C24 . 108.9(2) yes
O4 . C23 . H231 . 109.623 no
C24 . C23 . H231 . 109.625 no
O4 . C23 . H232 . 109.623 no
C24 . C23 . H232 . 109.622 no
H231 . C23 . H232 . 109.467 no
C23 . C24 . C25 . 110.7(2) yes
C23 . C24 . H241 . 109.174 no
C25 . C24 . H241 . 109.176 no
C23 . C24 . H242 . 109.178 no
C25 . C24 . H242 . 109.178 no
H241 . C24 . H242 . 109.467 no
C24 . C25 . C26 . 114.0(2) yes
C24 . C25 . H251 . 108.317 no
C26 . C25 . H251 . 108.316 no
C24 . C25 . H252 . 108.315 no
C26 . C25 . H252 . 108.318 no
H251 . C25 . H252 . 109.467 no
C25 . C26 . C27 . 112.0(2) yes
C25 . C26 . H261 . 108.829 no
C27 . C26 . H261 . 108.831 no
C25 . C26 . H262 . 108.826 no
C27 . C26 . H262 . 108.828 no
H261 . C26 . H262 . 109.467 no
C26 . C27 . C28 . 114.3(2) yes
C26 . C27 . H271 . 108.240 no
C28 . C27 . H271 . 108.240 no
C26 . C27 . H272 . 108.243 no
C28 . C27 . H272 . 108.245 no
H271 . C27 . H272 . 109.467 no
C27 . C28 . C29 . 113.5(2) yes
C27 . C28 . H281 . 108.449 no
C29 . C28 . H281 . 108.450 no
C27 . C28 . H282 . 108.444 no
C29 . C28 . H282 . 108.443 no
H281 . C28 . H282 . 109.467 no
C28 . C29 . C30 . 113.4(3) yes
C28 . C29 . H291 . 108.482 no
C30 . C29 . H291 . 108.472 no
C28 . C29 . H292 . 108.488 no
C30 . C29 . H292 . 108.479 no
H291 . C29 . H292 . 109.467 no
C29 . C30 . H301 . 109.472 no
C29 . C30 . H302 . 109.467 no
H301 . C30 . H302 . 109.475 no
C29 . C30 . H303 . 109.460 no
H301 . C30 . H303 . 109.476 no
H302 . C30 . H303 . 109.476 no
O5 . C31 . C32 . 105.4(2) yes
O5 . C31 . H311 . 110.473 no
C32 . C31 . H311 . 110.469 no
O5 . C31 . H312 . 110.472 no
C32 . C31 . H312 . 110.478 no
H311 . C31 . H312 . 109.467 no
C31 . C32 . C33 . 114.3(3) yes
C31 . C32 . H321 . 108.248 no
C33 . C32 . H321 . 108.246 no
C31 . C32 . H322 . 108.240 no
C33 . C32 . H322 . 108.240 no
H321 . C32 . H322 . 109.467 no
C32 . C33 . C34 . 110.9(2) yes
C32 . C33 . H331 . 109.107 no
C34 . C33 . H331 . 109.107 no
C32 . C33 . H332 . 109.114 no
C34 . C33 . H332 . 109.112 no
H331 . C33 . H332 . 109.467 no
C33 . C34 . C35 . 114.7(2) yes
C33 . C34 . H341 . 108.155 no
C35 . C34 . H341 . 108.153 no
C33 . C34 . H342 . 108.149 no
C35 . C34 . H342 . 108.152 no
H341 . C34 . H342 . 109.467 no
C34 . C35 . C36 . 112.0(2) yes
C34 . C35 . H351 . 108.826 no
C36 . C35 . H351 . 108.828 no
C34 . C35 . H352 . 108.828 no
C36 . C35 . H352 . 108.827 no
H351 . C35 . H352 . 109.467 no
C35 . C36 . C37 . 114.5(2) yes
C35 . C36 . H361 . 108.199 no
C37 . C36 . H361 . 108.197 no
C35 . C36 . H362 . 108.200 no
C37 . C36 . H362 . 108.201 no
H361 . C36 . H362 . 109.467 no
C36 . C37 . C38 . 112.2(2) yes
C36 . C37 . H371 . 108.782 no
C38 . C37 . H371 . 108.784 no
C36 . C37 . H372 . 108.778 no
C38 . C37 . H372 . 108.776 no
H371 . C37 . H372 . 109.467 no
C37 . C38 . H381 . 109.469 no
C37 . C38 . H382 . 109.462 no
H381 . C38 . H382 . 109.476 no
C37 . C38 . H383 . 109.470 no
H381 . C38 . H383 . 109.476 no
H382 . C38 . H383 . 109.476 no
O6 . C39 . C40 . 109.8(2) yes
O6 . C39 . H391 . 109.389 no
C40 . C39 . H391 . 109.390 no
O6 . C39 . H392 . 109.389 no
C40 . C39 . H392 . 109.390 no
H391 . C39 . H392 . 109.467 no
C39 . C40 . C41 . 123.2(2) yes
C39 . C40 . C45 . 115.8(3) yes
C41 . C40 . C45 . 121.0(2) yes
C40 . C41 . C42 . 119.6(2) yes
C40 . C41 . H411 . 120.209 no
C42 . C41 . H411 . 120.211 no
C41 . C42 . O7 . 116.4(2) yes
C41 . C42 . C43 . 120.0(3) yes
O7 . C42 . C43 . 123.7(2) yes
C42 . C43 . C44 . 119.7(2) yes
C42 . C43 . H431 . 120.145 no
C44 . C43 . H431 . 120.143 no
C43 . C44 . O8 . 114.4(2) yes
C43 . C44 . C45 . 120.9(3) yes
O8 . C44 . C45 . 124.7(2) yes
C40 . C45 . C44 . 118.9(3) yes
C40 . C45 . H451 . 120.565 no
C44 . C45 . H451 . 120.566 no
O7 . C46 . C47 . 108.6(2) yes
O7 . C46 . H461 . 109.684 no
C47 . C46 . H461 . 109.683 no
O7 . C46 . H462 . 109.684 no
C47 . C46 . H462 . 109.684 no
H461 . C46 . H462 . 109.467 no
C46 . C47 . C48 . 111.2(2) yes
C46 . C47 . H471 . 109.028 no
C48 . C47 . H471 . 109.030 no
C46 . C47 . H472 . 109.027 no
C48 . C47 . H472 . 109.025 no
H471 . C47 . H472 . 109.467 no
C47 . C48 . C49 . 112.4(2) yes
C47 . C48 . H481 . 108.723 no
C49 . C48 . H481 . 108.726 no
C47 . C48 . H482 . 108.728 no
C49 . C48 . H482 . 108.726 no
H481 . C48 . H482 . 109.467 no
C48 . C49 . C50 . 114.0(3) yes
C48 . C49 . H491 . 108.337 no
C50 . C49 . H491 . 108.335 no
C48 . C49 . H492 . 108.336 no
C50 . C49 . H492 . 108.334 no
H491 . C49 . H492 . 109.467 no
C49 . C50 . C51 . 112.8(3) yes
C49 . C50 . H501 . 108.634 no
C51 . C50 . H501 . 108.639 no
C49 . C50 . H502 . 108.635 no
C51 . C50 . H502 . 108.631 no
H501 . C50 . H502 . 109.467 no
C50 . C51 . C52 . 114.6(3) yes
C50 . C51 . H511 . 108.168 no
C52 . C51 . H511 . 108.159 no
C50 . C51 . H512 . 108.177 no
C52 . C51 . H512 . 108.176 no
H511 . C51 . H512 . 109.467 no
C51 . C52 . C53 . 113.3(4) yes
C51 . C52 . H521 . 108.516 no
C53 . C52 . H521 . 108.526 no
C51 . C52 . H522 . 108.496 no
C53 . C52 . H522 . 108.490 no
H521 . C52 . H522 . 109.467 no
C52 . C53 . H531 . 109.470 no
C52 . C53 . H532 . 109.447 no
H531 . C53 . H532 . 109.475 no
C52 . C53 . H533 . 109.483 no
H531 . C53 . H533 . 109.477 no
H532 . C53 . H533 . 109.476 no
O8 . C54 . C55 . 107.2(2) yes
O8 . C54 . H541 . 110.046 no
C55 . C54 . H541 . 110.047 no
O8 . C54 . H542 . 110.038 no
C55 . C54 . H542 . 110.035 no
H541 . C54 . H542 . 109.467 no
C54 . C55 . C56 . 112.2(3) yes
C54 . C55 . H551 . 108.793 no
C56 . C55 . H551 . 108.790 no
C54 . C55 . H552 . 108.795 no
C56 . C55 . H552 . 108.793 no
H551 . C55 . H552 . 109.467 no
C55 . C56 . C57 . 115.4(3) yes
C55 . C56 . H561 . 107.963 no
C57 . C56 . H561 . 107.959 no
C55 . C56 . H562 . 107.960 no
C57 . C56 . H562 . 107.955 no
H561 . C56 . H562 . 109.467 no
C56 . C57 . C58 . 112.0(3) yes
C56 . C57 . H571 . 108.839 no
C58 . C57 . H571 . 108.847 no
C56 . C57 . H572 . 108.829 no
C58 . C57 . H572 . 108.802 no
H571 . C57 . H572 . 109.467 no
C57 . C58 . C59 . 118.5(4) yes
C57 . C58 . H581 . 107.153 no
C59 . C58 . H581 . 107.131 no
C57 . C58 . H582 . 107.201 no
C59 . C58 . H582 . 107.200 no
H581 . C58 . H582 . 109.467 no
C58 . C59 . C60 . 116.5(5) yes
C58 . C59 . H591 . 107.708 no
C60 . C59 . H591 . 107.697 no
C58 . C59 . H592 . 107.635 no
C60 . C59 . H592 . 107.667 no
H591 . C59 . H592 . 109.467 no
C59 . C60 . C61 . 118.1(5) yes
C59 . C60 . H601 . 107.297 no
C61 . C60 . H601 . 107.269 no
C59 . C60 . H602 . 107.284 no
C61 . C60 . H602 . 107.277 no
H601 . C60 . H602 . 109.467 no
C60 . C61 . H611 . 109.480 no
C60 . C61 . H612 . 109.464 no
H611 . C61 . H612 . 109.476 no
C60 . C61 . H613 . 109.456 no
H611 . C61 . H613 . 109.476 no
H612 . C61 . H613 . 109.476 no
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
O1 . C9 . 1.215(5) yes
O2 . C9 . 1.118(7) yes
O3 . C12 . 1.362(3) yes
O3 . C16 . 1.427(3) yes
O4 . C19 . 1.371(3) yes
O4 . C23 . 1.427(3) yes
O5 . C21 . 1.371(3) yes
O5 . C31 . 1.428(3) yes
O6 . C14 . 1.377(3) yes
O6 . C39 . 1.423(3) yes
O7 . C42 . 1.365(3) yes
O7 . C46 . 1.439(3) yes
O8 . C44 . 1.365(3) yes
O8 . C54 . 1.430(4) yes
C9 . C10 . 1.482(4) yes
C9 . H1 . 1.000 no
C9 . H2 . 1.000 no
C10 . C11 . 1.386(4) yes
C10 . C15 . 1.404(4) yes
C11 . C12 . 1.388(4) yes
C11 . H111 . 1.000 no
C12 . C13 . 1.400(4) yes
C13 . C14 . 1.381(4) yes
C13 . H131 . 1.000 no
C14 . C15 . 1.376(4) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.510(4) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C17 . C18 . 1.383(4) yes
C17 . C22 . 1.398(4) yes
C18 . C19 . 1.396(4) yes
C18 . H181 . 1.000 no
C19 . C20 . 1.381(4) yes
C20 . C21 . 1.394(4) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.379(4) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.509(4) yes
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C24 . C25 . 1.515(4) yes
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C25 . C26 . 1.526(3) yes
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C26 . C27 . 1.519(4) yes
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C27 . C28 . 1.524(4) yes
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C28 . C29 . 1.518(4) yes
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C29 . C30 . 1.513(4) yes
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C30 . H303 . 1.000 no
C31 . C32 . 1.513(4) yes
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C32 . C33 . 1.520(4) yes
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
C33 . C34 . 1.524(4) yes
C33 . H331 . 1.000 no
C33 . H332 . 1.000 no
C34 . C35 . 1.516(4) yes
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C35 . C36 . 1.518(4) yes
C35 . H351 . 1.000 no
C35 . H352 . 1.000 no
C36 . C37 . 1.519(4) yes
C36 . H361 . 1.000 no
C36 . H362 . 1.000 no
C37 . C38 . 1.511(4) yes
C37 . H371 . 1.000 no
C37 . H372 . 1.000 no
C38 . H381 . 1.000 no
C38 . H382 . 1.000 no
C38 . H383 . 1.000 no
C39 . C40 . 1.514(4) yes
C39 . H391 . 1.000 no
C39 . H392 . 1.000 no
C40 . C41 . 1.379(4) yes
C40 . C45 . 1.395(4) yes
C41 . C42 . 1.404(4) yes
C41 . H411 . 1.000 no
C42 . C43 . 1.383(4) yes
C43 . C44 . 1.392(4) yes
C43 . H431 . 1.000 no
C44 . C45 . 1.387(4) yes
C45 . H451 . 1.000 no
C46 . C47 . 1.512(4) yes
C46 . H461 . 1.000 no
C46 . H462 . 1.000 no
C47 . C48 . 1.529(4) yes
C47 . H471 . 1.000 no
C47 . H472 . 1.000 no
C48 . C49 . 1.525(4) yes
C48 . H481 . 1.000 no
C48 . H482 . 1.000 no
C49 . C50 . 1.528(4) yes
C49 . H491 . 1.000 no
C49 . H492 . 1.000 no
C50 . C51 . 1.515(4) yes
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
C51 . C52 . 1.559(5) yes
C51 . H511 . 1.000 no
C51 . H512 . 1.000 no
C52 . C53 . 1.458(6) yes
C52 . H521 . 1.000 no
C52 . H522 . 1.000 no
C53 . H531 . 1.000 no
C53 . H532 . 1.000 no
C53 . H533 . 1.000 no
C54 . C55 . 1.523(5) yes
C54 . H541 . 1.000 no
C54 . H542 . 1.000 no
C55 . C56 . 1.493(5) yes
C55 . H551 . 1.000 no
C55 . H552 . 1.000 no
C56 . C57 . 1.550(5) yes
C56 . H561 . 1.000 no
C56 . H562 . 1.000 no
C57 . C58 . 1.508(6) yes
C57 . H571 . 1.000 no
C57 . H572 . 1.000 no
C58 . C59 . 1.427(6) yes
C58 . H581 . 1.000 no
C58 . H582 . 1.000 no
C59 . C60 . 1.505(6) yes
C59 . H591 . 1.000 no
C59 . H592 . 1.000 no
C60 . C61 . 1.481(7) yes
C60 . H601 . 1.000 no
C60 . H602 . 1.000 no
C61 . H611 . 1.000 no
C61 . H612 . 1.000 no
C61 . H613 . 1.000 no
