#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/26/7202617.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_7202617
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 H85 N1 O6'
_chemical_formula_sum            'C53 H85 N O6'
_chemical_formula_weight         832.26
_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             06-09-28
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                99.984(2)
_cell_angle_beta                 103.5202(19)
_cell_angle_gamma                101.540(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3597(4)
_cell_length_b                   15.6450(5)
_cell_length_c                   16.5620(7)
_cell_measurement_reflns_used    11180
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     2487.96(17)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.021
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21917
_diffrn_reflns_theta_full        27.507
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         1.365
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.000343
_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:
1.53 1.75 1.03
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1172
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0761
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5886
_reflns_number_total             11397
_reflns_threshold_expression     I>1.2σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3332(9)
_oxford_structure_analysis_title '2071536 mh-29_173k'
_cod_data_source_file            b616968f.txt
_cod_data_source_block           mh-29
_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_cell_volume        2487.97(17)
_cod_original_formula_sum        'C53 H85 N1 O6'
_cod_database_code               7202617
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 0.86765(17) 0.24137(11) 0.09691(12) 0.0438 1.0000 Uani . . . . . .
O2 O 0.42252(17) 0.10578(11) -0.07429(12) 0.0442 1.0000 Uani . . . . . .
O3 O 1.42923(17) 0.42147(11) 0.32921(12) 0.0443 1.0000 Uani . . . . . .
O4 O 1.05228(19) 0.55301(12) 0.28303(14) 0.0564 1.0000 Uani . . . . . .
O5 O 0.02153(17) 0.23218(11) -0.10336(12) 0.0443 1.0000 Uani . . . . . .
O6 O -0.15561(17) -0.04355(12) -0.31038(12) 0.0474 1.0000 Uani . . . . . .
N1 N 0.7061(3) -0.1268(2) -0.1576(2) 0.0928 1.0000 Uani . . . . . .
C1 C 0.7342(2) 0.02102(16) -0.05477(16) 0.0368 1.0000 Uani . . . . . .
C2 C 0.8282(2) 0.09398(16) 0.00510(17) 0.0372 1.0000 Uani . . . . . .
C3 C 0.7836(2) 0.16696(16) 0.03734(16) 0.0351 1.0000 Uani . . . . . .
C4 C 0.6470(3) 0.16878(16) 0.00983(17) 0.0387 1.0000 Uani . . . . . .
C5 C 0.5548(2) 0.09668(16) -0.04996(16) 0.0363 1.0000 Uani . . . . . .
C6 C 0.5969(2) 0.02230(16) -0.08174(16) 0.0376 1.0000 Uani . . . . . .
C7 C 0.7865(3) -0.05914(17) -0.08606(18) 0.0455 1.0000 Uani . . . . . .
C8 C 1.0095(2) 0.24286(16) 0.12504(18) 0.0408 1.0000 Uani . . . . . .
C9 C 1.0844(2) 0.32992(16) 0.19022(16) 0.0373 1.0000 Uani . . . . . .
C10 C 1.2195(2) 0.33738(16) 0.23309(17) 0.0384 1.0000 Uani . . . . . .
C11 C 1.2952(2) 0.41761(16) 0.29069(17) 0.0373 1.0000 Uani . . . . . .
C12 C 1.2357(3) 0.48863(16) 0.30604(16) 0.0385 1.0000 Uani . . . . . .
C13 C 1.0996(3) 0.47839(17) 0.26264(18) 0.0425 1.0000 Uani . . . . . .
C14 C 1.0220(3) 0.39996(17) 0.20389(18) 0.0415 1.0000 Uani . . . . . .
C15 C 0.3232(2) 0.03265(17) -0.13459(16) 0.0378 1.0000 Uani . . . . . .
C16 C 0.1867(2) 0.05626(17) -0.15845(16) 0.0361 1.0000 Uani . . . . . .
C17 C 0.1653(2) 0.13553(16) -0.11943(17) 0.0376 1.0000 Uani . . . . . .
C18 C 0.0353(2) 0.15229(15) -0.14483(16) 0.0356 1.0000 Uani . . . . . .
C19 C -0.0698(3) 0.09071(16) -0.20876(17) 0.0383 1.0000 Uani . . . . . .
C20 C -0.0452(2) 0.01158(16) -0.24804(16) 0.0378 1.0000 Uani . . . . . .
C21 C 0.0819(2) -0.00627(16) -0.22333(17) 0.0384 1.0000 Uani . . . . . .
C22 C 1.5116(3) 0.50571(16) 0.38227(17) 0.0397 1.0000 Uani . . . . . .
C23 C 1.6564(3) 0.49820(17) 0.41585(18) 0.0411 1.0000 Uani . . . . . .
C24 C 1.7449(3) 0.58495(16) 0.47671(17) 0.0398 1.0000 Uani . . . . . .
C25 C 1.8919(3) 0.58266(17) 0.51553(18) 0.0402 1.0000 Uani . . . . . .
C26 C 1.9728(3) 0.66946(16) 0.58078(18) 0.0415 1.0000 Uani . . . . . .
C27 C 2.1206(3) 0.67230(18) 0.62443(19) 0.0462 1.0000 Uani . . . . . .
C28 C 2.1944(3) 0.7591(2) 0.6902(2) 0.0549 1.0000 Uani . . . . . .
C29 C 2.3402(3) 0.7612(3) 0.7378(3) 0.0766 1.0000 Uani . . . . . .
C30 C 0.9132(3) 0.55089(18) 0.24422(19) 0.0459 1.0000 Uani . . . . . .
C31 C 0.8967(3) 0.64220(18) 0.2807(2) 0.0482 1.0000 Uani . . . . . .
C32 C 0.7536(3) 0.65556(18) 0.2477(2) 0.0497 1.0000 Uani . . . . . .
C33 C 0.7450(3) 0.74781(18) 0.29149(19) 0.0462 1.0000 Uani . . . . . .
C34 C 0.6062(3) 0.76724(18) 0.26234(19) 0.0482 1.0000 Uani . . . . . .
C35 C 0.6048(3) 0.85980(17) 0.30925(18) 0.0431 1.0000 Uani . . . . . .
C36 C 0.4694(3) 0.88497(18) 0.28051(19) 0.0460 1.0000 Uani . . . . . .
C37 C 0.4767(3) 0.98016(19) 0.3244(2) 0.0552 1.0000 Uani . . . . . .
C38 C -0.1081(3) 0.25280(17) -0.13187(17) 0.0404 1.0000 Uani . . . . . .
C39 C -0.0981(3) 0.34602(17) -0.08150(19) 0.0446 1.0000 Uani . . . . . .
C40 C -0.2284(3) 0.37588(17) -0.11238(19) 0.0446 1.0000 Uani . . . . . .
C42 C -0.2178(3) 0.47128(17) -0.0649(2) 0.0471 1.0000 Uani . . . . . .
C43 C -0.3446(3) 0.50507(18) -0.0973(2) 0.0491 1.0000 Uani . . . . . .
C44 C -0.3331(3) 0.59937(19) -0.0486(2) 0.0618 1.0000 Uani . . . . . .
C45 C -0.4478(4) 0.6420(2) -0.0897(3) 0.0779 1.0000 Uani . . . . . .
C46 C -0.5836(4) 0.5967(3) -0.0911(3) 0.0927 1.0000 Uani . . . . . .
C47 C -0.1343(3) -0.11907(19) -0.36311(19) 0.0513 1.0000 Uani . . . . . .
C48 C -0.2643(3) -0.15923(19) -0.43617(18) 0.0501 1.0000 Uani . . . . . .
C49 C -0.3815(3) -0.2100(2) -0.4093(2) 0.0565 1.0000 Uani . . . . . .
C50 C -0.5135(3) -0.2516(2) -0.4816(2) 0.0654 1.0000 Uani . . . . . .
C51 C -0.5958(4) -0.1838(3) -0.5012(3) 0.0825 1.0000 Uani . . . . . .
C52 C -0.7337(4) -0.2194(3) -0.5642(3) 0.0868 1.0000 Uani . . . . . .
C53 C -0.8046(4) -0.1468(3) -0.5846(3) 0.0768 1.0000 Uani . . . . . .
C54 C -0.8657(5) -0.1051(3) -0.5178(3) 0.0952 1.0000 Uani . . . . . .
H1 H 0.6856 -0.1002 -0.2084 0.1041 1.0000 Uiso R . . . . .
H2 H 0.6183 -0.1540 -0.1460 0.1041 1.0000 Uiso R . . . . .
H21 H 0.9270 0.0936 0.0243 0.0452 1.0000 Uiso R . . . . .
H41 H 0.6158 0.2219 0.0331 0.0459 1.0000 Uiso R . . . . .
H61 H 0.5289 -0.0304 -0.1238 0.0426 1.0000 Uiso R . . . . .
H71 H 0.8737 -0.0352 -0.0999 0.0564 1.0000 Uiso R . . . . .
H72 H 0.8067 -0.0888 -0.0373 0.0564 1.0000 Uiso R . . . . .
H81 H 1.0490 0.2386 0.0753 0.0469 1.0000 Uiso R . . . . .
H82 H 1.0195 0.1910 0.1518 0.0469 1.0000 Uiso R . . . . .
H101 H 1.2622 0.2860 0.2226 0.0432 1.0000 Uiso R . . . . .
H121 H 1.2897 0.5460 0.3478 0.0440 1.0000 Uiso R . . . . .
H141 H 0.9245 0.3941 0.1725 0.0488 1.0000 Uiso R . . . . .
H151 H 0.3547 0.0190 -0.1869 0.0446 1.0000 Uiso R . . . . .
H152 H 0.3123 -0.0212 -0.1095 0.0446 1.0000 Uiso R . . . . .
H171 H 0.2411 0.1804 -0.0738 0.0416 1.0000 Uiso R . . . . .
H191 H -0.1623 0.1028 -0.2263 0.0468 1.0000 Uiso R . . . . .
H211 H 0.0988 -0.0633 -0.2516 0.0459 1.0000 Uiso R . . . . .
H221 H 1.5119 0.5527 0.3483 0.0455 1.0000 Uiso R . . . . .
H222 H 1.4734 0.5227 0.4312 0.0455 1.0000 Uiso R . . . . .
H231 H 1.6956 0.4843 0.3669 0.0474 1.0000 Uiso R . . . . .
H232 H 1.6547 0.4486 0.4468 0.0474 1.0000 Uiso R . . . . .
H241 H 1.7466 0.6336 0.4447 0.0466 1.0000 Uiso R . . . . .
H242 H 1.7025 0.5990 0.5242 0.0466 1.0000 Uiso R . . . . .
H251 H 1.9376 0.5736 0.4690 0.0490 1.0000 Uiso R . . . . .
H252 H 1.8911 0.5316 0.5444 0.0490 1.0000 Uiso R . . . . .
H261 H 1.9737 0.7198 0.5508 0.0487 1.0000 Uiso R . . . . .
H262 H 1.9242 0.6786 0.6259 0.0487 1.0000 Uiso R . . . . .
H271 H 2.1710 0.6657 0.5800 0.0552 1.0000 Uiso R . . . . .
H272 H 2.1209 0.6212 0.6532 0.0552 1.0000 Uiso R . . . . .
H281 H 2.1977 0.8098 0.6608 0.0612 1.0000 Uiso R . . . . .
H282 H 2.1411 0.7670 0.7329 0.0612 1.0000 Uiso R . . . . .
H291 H 2.3826 0.8199 0.7802 0.0843 1.0000 Uiso R . . . . .
H292 H 2.3952 0.7540 0.6960 0.0843 1.0000 Uiso R . . . . .
H293 H 2.3386 0.7112 0.7681 0.0843 1.0000 Uiso R . . . . .
H301 H 0.8947 0.5401 0.1808 0.0571 1.0000 Uiso R . . . . .
H302 H 0.8494 0.5028 0.2588 0.0571 1.0000 Uiso R . . . . .
H311 H 0.9632 0.6885 0.2659 0.0593 1.0000 Uiso R . . . . .
H312 H 0.9185 0.6513 0.3442 0.0593 1.0000 Uiso R . . . . .
H321 H 0.7322 0.6502 0.1846 0.0600 1.0000 Uiso R . . . . .
H322 H 0.6853 0.6084 0.2601 0.0600 1.0000 Uiso R . . . . .
H331 H 0.8148 0.7941 0.2792 0.0577 1.0000 Uiso R . . . . .
H332 H 0.7672 0.7521 0.3544 0.0577 1.0000 Uiso R . . . . .
H341 H 0.5838 0.7643 0.1997 0.0578 1.0000 Uiso R . . . . .
H342 H 0.5354 0.7210 0.2740 0.0578 1.0000 Uiso R . . . . .
H351 H 0.6788 0.9053 0.2995 0.0539 1.0000 Uiso R . . . . .
H352 H 0.6242 0.8614 0.3716 0.0539 1.0000 Uiso R . . . . .
H361 H 0.4459 0.8794 0.2174 0.0569 1.0000 Uiso R . . . . .
H362 H 0.3961 0.8428 0.2944 0.0569 1.0000 Uiso R . . . . .
H371 H 0.3862 0.9941 0.3040 0.0692 1.0000 Uiso R . . . . .
H372 H 0.5494 1.0229 0.3106 0.0692 1.0000 Uiso R . . . . .
H373 H 0.4996 0.9862 0.3876 0.0692 1.0000 Uiso R . . . . .
H381 H -0.1293 0.2516 -0.1942 0.0474 1.0000 Uiso R . . . . .
H382 H -0.1821 0.2080 -0.1213 0.0474 1.0000 Uiso R . . . . .
H391 H -0.0185 0.3893 -0.0885 0.0514 1.0000 Uiso R . . . . .
H392 H -0.0834 0.3452 -0.0198 0.0514 1.0000 Uiso R . . . . .
H401 H -0.2450 0.3740 -0.1747 0.0530 1.0000 Uiso R . . . . .
H402 H -0.3071 0.3339 -0.1031 0.0530 1.0000 Uiso R . . . . .
H421 H -0.1364 0.5126 -0.0722 0.0562 1.0000 Uiso R . . . . .
H422 H -0.2048 0.4722 -0.0030 0.0562 1.0000 Uiso R . . . . .
H431 H -0.3572 0.5050 -0.1590 0.0591 1.0000 Uiso R . . . . .
H432 H -0.4264 0.4636 -0.0906 0.0591 1.0000 Uiso R . . . . .
H441 H -0.2426 0.6383 -0.0465 0.0740 1.0000 Uiso R . . . . .
H442 H -0.3370 0.5970 0.0108 0.0740 1.0000 Uiso R . . . . .
H451 H -0.4275 0.7056 -0.0574 0.0980 1.0000 Uiso R . . . . .
H452 H -0.4464 0.6406 -0.1501 0.0980 1.0000 Uiso R . . . . .
H461 H -0.6505 0.6285 -0.1182 0.1112 1.0000 Uiso R . . . . .
H462 H -0.5887 0.5964 -0.0316 0.1112 1.0000 Uiso R . . . . .
H463 H -0.6064 0.5335 -0.1251 0.1112 1.0000 Uiso R . . . . .
H471 H -0.0550 -0.0993 -0.3861 0.0577 1.0000 Uiso R . . . . .
H472 H -0.1153 -0.1644 -0.3292 0.0577 1.0000 Uiso R . . . . .
H481 H -0.2433 -0.2015 -0.4811 0.0601 1.0000 Uiso R . . . . .
H482 H -0.2935 -0.1096 -0.4603 0.0601 1.0000 Uiso R . . . . .
H491 H -0.3515 -0.2594 -0.3850 0.0646 1.0000 Uiso R . . . . .
H492 H -0.4018 -0.1675 -0.3643 0.0646 1.0000 Uiso R . . . . .
H501 H -0.4898 -0.2776 -0.5341 0.0777 1.0000 Uiso R . . . . .
H502 H -0.5712 -0.3004 -0.4640 0.0777 1.0000 Uiso R . . . . .
H511 H -0.5405 -0.1392 -0.5244 0.0991 1.0000 Uiso R . . . . .
H512 H -0.6081 -0.1530 -0.4464 0.0991 1.0000 Uiso R . . . . .
H521 H -0.7237 -0.2534 -0.6184 0.1102 1.0000 Uiso R . . . . .
H522 H -0.7924 -0.2607 -0.5398 0.1102 1.0000 Uiso R . . . . .
H531 H -0.8800 -0.1734 -0.6388 0.1016 1.0000 Uiso R . . . . .
H532 H -0.7355 -0.0975 -0.5938 0.1016 1.0000 Uiso R . . . . .
H541 H -0.9092 -0.0584 -0.5385 0.1231 1.0000 Uiso R . . . . .
H542 H -0.9368 -0.1526 -0.5081 0.1231 1.0000 Uiso R . . . . .
H543 H -0.7923 -0.0768 -0.4631 0.1231 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'
N 0.0061 0.0033 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 0.0106 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
C3 . O1 . C8 . 116.97(18) yes
C5 . O2 . C15 . 117.13(18) yes
C11 . O3 . C22 . 116.80(18) yes
C13 . O4 . C30 . 119.2(2) yes
C18 . O5 . C38 . 116.58(18) yes
C20 . O6 . C47 . 117.94(19) yes
C7 . N1 . H1 . 109.5 no
C7 . N1 . H2 . 108.8 no
H1 . N1 . H2 . 109.5 no
C2 . C1 . C6 . 119.9(2) yes
C2 . C1 . C7 . 117.7(2) yes
C6 . C1 . C7 . 122.4(2) yes
C1 . C2 . C3 . 119.4(2) yes
C1 . C2 . H21 . 120.2 no
C3 . C2 . H21 . 120.4 no
C2 . C3 . O1 . 123.8(2) yes
C2 . C3 . C4 . 120.8(2) yes
O1 . C3 . C4 . 115.4(2) yes
C3 . C4 . C5 . 119.5(2) yes
C3 . C4 . H41 . 120.2 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . O2 . 115.0(2) yes
C4 . C5 . C6 . 120.6(2) yes
O2 . C5 . C6 . 124.4(2) yes
C1 . C6 . C5 . 119.8(2) yes
C1 . C6 . H61 . 120.1 no
C5 . C6 . H61 . 120.1 no
C1 . C7 . N1 . 120.7(2) yes
C1 . C7 . H71 . 107.1 no
N1 . C7 . H71 . 105.9 no
C1 . C7 . H72 . 106.7 no
N1 . C7 . H72 . 106.7 no
H71 . C7 . H72 . 109.5 no
O1 . C8 . C9 . 108.90(19) yes
O1 . C8 . H81 . 109.7 no
C9 . C8 . H81 . 109.7 no
O1 . C8 . H82 . 109.5 no
C9 . C8 . H82 . 109.6 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C10 . 116.6(2) yes
C8 . C9 . C14 . 121.6(2) yes
C10 . C9 . C14 . 121.7(2) yes
C9 . C10 . C11 . 119.0(2) yes
C9 . C10 . H101 . 120.4 no
C11 . C10 . H101 . 120.6 no
C10 . C11 . O3 . 116.1(2) yes
C10 . C11 . C12 . 120.6(2) yes
O3 . C11 . C12 . 123.3(2) yes
C11 . C12 . C13 . 118.8(2) yes
C11 . C12 . H121 . 120.7 no
C13 . C12 . H121 . 120.6 no
C12 . C13 . O4 . 113.5(2) yes
C12 . C13 . C14 . 122.0(2) yes
O4 . C13 . C14 . 124.5(2) yes
C9 . C14 . C13 . 117.8(2) yes
C9 . C14 . H141 . 121.2 no
C13 . C14 . H141 . 121.0 no
O2 . C15 . C16 . 110.1(2) yes
O2 . C15 . H151 . 109.0 no
C16 . C15 . H151 . 109.2 no
O2 . C15 . H152 . 109.6 no
C16 . C15 . H152 . 109.4 no
H151 . C15 . H152 . 109.5 no
C15 . C16 . C17 . 122.4(2) yes
C15 . C16 . C21 . 116.6(2) yes
C17 . C16 . C21 . 120.9(2) yes
C16 . C17 . C18 . 119.0(2) yes
C16 . C17 . H171 . 120.5 no
C18 . C17 . H171 . 120.4 no
C17 . C18 . O5 . 115.8(2) yes
C17 . C18 . C19 . 120.7(2) yes
O5 . C18 . C19 . 123.5(2) yes
C18 . C19 . C20 . 119.3(2) yes
C18 . C19 . H191 . 120.3 no
C20 . C19 . H191 . 120.4 no
C19 . C20 . O6 . 114.1(2) yes
C19 . C20 . C21 . 120.8(2) yes
O6 . C20 . C21 . 125.1(2) yes
C16 . C21 . C20 . 119.3(2) yes
C16 . C21 . H211 . 120.3 no
C20 . C21 . H211 . 120.4 no
O3 . C22 . C23 . 109.3(2) yes
O3 . C22 . H221 . 109.6 no
C23 . C22 . H221 . 109.4 no
O3 . C22 . H222 . 109.6 no
C23 . C22 . H222 . 109.5 no
H221 . C22 . H222 . 109.5 no
C22 . C23 . C24 . 110.7(2) yes
C22 . C23 . H231 . 109.2 no
C24 . C23 . H231 . 109.4 no
C22 . C23 . H232 . 109.0 no
C24 . C23 . H232 . 109.1 no
H231 . C23 . H232 . 109.5 no
C23 . C24 . C25 . 114.3(2) yes
C23 . C24 . H241 . 108.1 no
C25 . C24 . H241 . 108.2 no
C23 . C24 . H242 . 108.5 no
C25 . C24 . H242 . 108.2 no
H241 . C24 . H242 . 109.5 no
C24 . C25 . C26 . 111.8(2) yes
C24 . C25 . H251 . 108.9 no
C26 . C25 . H251 . 108.9 no
C24 . C25 . H252 . 108.9 no
C26 . C25 . H252 . 108.9 no
H251 . C25 . H252 . 109.5 no
C25 . C26 . C27 . 115.4(2) yes
C25 . C26 . H261 . 107.9 no
C27 . C26 . H261 . 108.0 no
C25 . C26 . H262 . 107.9 no
C27 . C26 . H262 . 108.0 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . C28 . 113.0(2) yes
C26 . C27 . H271 . 108.6 no
C28 . C27 . H271 . 108.4 no
C26 . C27 . H272 . 108.6 no
C28 . C27 . H272 . 108.8 no
H271 . C27 . H272 . 109.5 no
C27 . C28 . C29 . 113.7(3) yes
C27 . C28 . H281 . 108.6 no
C29 . C28 . H281 . 108.6 no
C27 . C28 . H282 . 108.2 no
C29 . C28 . H282 . 108.2 no
H281 . C28 . H282 . 109.5 no
C28 . C29 . H291 . 109.6 no
C28 . C29 . H292 . 109.2 no
H291 . C29 . H292 . 109.5 no
C28 . C29 . H293 . 109.6 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
O4 . C30 . C31 . 105.1(2) yes
O4 . C30 . H301 . 110.5 no
C31 . C30 . H301 . 110.6 no
O4 . C30 . H302 . 110.6 no
C31 . C30 . H302 . 110.5 no
H301 . C30 . H302 . 109.5 no
C30 . C31 . C32 . 114.5(2) yes
C30 . C31 . H311 . 108.2 no
C32 . C31 . H311 . 107.9 no
C30 . C31 . H312 . 108.3 no
C32 . C31 . H312 . 108.3 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . C33 . 110.6(2) yes
C31 . C32 . H321 . 109.4 no
C33 . C32 . H321 . 109.4 no
C31 . C32 . H322 . 109.0 no
C33 . C32 . H322 . 108.9 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . C34 . 114.3(2) yes
C32 . C33 . H331 . 107.9 no
C34 . C33 . H331 . 108.2 no
C32 . C33 . H332 . 108.4 no
C34 . C33 . H332 . 108.5 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . C35 . 111.4(2) yes
C33 . C34 . H341 . 109.2 no
C35 . C34 . H341 . 109.0 no
C33 . C34 . H342 . 108.8 no
C35 . C34 . H342 . 108.9 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 114.1(2) yes
C34 . C35 . H351 . 108.3 no
C36 . C35 . H351 . 108.2 no
C34 . C35 . H352 . 108.4 no
C36 . C35 . H352 . 108.3 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . C37 . 112.0(2) yes
C35 . C36 . H361 . 108.9 no
C37 . C36 . H361 . 108.9 no
C35 . C36 . H362 . 108.8 no
C37 . C36 . H362 . 108.8 no
H361 . C36 . H362 . 109.5 no
C36 . C37 . H371 . 109.6 no
C36 . C37 . H372 . 109.3 no
H371 . C37 . H372 . 109.5 no
C36 . C37 . H373 . 109.5 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
O5 . C38 . C39 . 107.9(2) yes
O5 . C38 . H381 . 110.1 no
C39 . C38 . H381 . 109.8 no
O5 . C38 . H382 . 109.7 no
C39 . C38 . H382 . 109.8 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . C40 . 111.2(2) yes
C38 . C39 . H391 . 108.9 no
C40 . C39 . H391 . 109.2 no
C38 . C39 . H392 . 109.0 no
C40 . C39 . H392 . 109.0 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . C42 . 111.9(2) yes
C39 . C40 . H401 . 108.8 no
C42 . C40 . H401 . 108.8 no
C39 . C40 . H402 . 109.0 no
C42 . C40 . H402 . 108.9 no
H401 . C40 . H402 . 109.5 no
C40 . C42 . C43 . 113.3(2) yes
C40 . C42 . H421 . 108.6 no
C43 . C42 . H421 . 108.3 no
C40 . C42 . H422 . 108.4 no
C43 . C42 . H422 . 108.7 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 112.6(2) yes
C42 . C43 . H431 . 108.9 no
C44 . C43 . H431 . 108.7 no
C42 . C43 . H432 . 108.6 no
C44 . C43 . H432 . 108.5 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . C45 . 113.7(3) yes
C43 . C44 . H441 . 108.2 no
C45 . C44 . H441 . 108.2 no
C43 . C44 . H442 . 108.4 no
C45 . C44 . H442 . 108.8 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . C46 . 114.4(3) yes
C44 . C45 . H451 . 108.6 no
C46 . C45 . H451 . 108.5 no
C44 . C45 . H452 . 108.0 no
C46 . C45 . H452 . 107.8 no
H451 . C45 . H452 . 109.5 no
C45 . C46 . H461 . 109.1 no
C45 . C46 . H462 . 110.0 no
H461 . C46 . H462 . 109.5 no
C45 . C46 . H463 . 109.3 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
O6 . C47 . C48 . 107.6(2) yes
O6 . C47 . H471 . 109.9 no
C48 . C47 . H471 . 109.9 no
O6 . C47 . H472 . 110.0 no
C48 . C47 . H472 . 110.1 no
H471 . C47 . H472 . 109.5 no
C47 . C48 . C49 . 113.3(3) yes
C47 . C48 . H481 . 108.4 no
C49 . C48 . H481 . 108.5 no
C47 . C48 . H482 . 108.5 no
C49 . C48 . H482 . 108.6 no
H481 . C48 . H482 . 109.5 no
C48 . C49 . C50 . 114.5(3) yes
C48 . C49 . H491 . 108.2 no
C50 . C49 . H491 . 108.1 no
C48 . C49 . H492 . 108.1 no
C50 . C49 . H492 . 108.4 no
H491 . C49 . H492 . 109.5 no
C49 . C50 . C51 . 112.4(3) yes
C49 . C50 . H501 . 109.1 no
C51 . C50 . H501 . 109.0 no
C49 . C50 . H502 . 108.3 no
C51 . C50 . H502 . 108.5 no
H501 . C50 . H502 . 109.5 no
C50 . C51 . C52 . 116.8(3) yes
C50 . C51 . H511 . 107.3 no
C52 . C51 . H511 . 107.2 no
C50 . C51 . H512 . 107.9 no
C52 . C51 . H512 . 108.1 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . C53 . 113.3(3) yes
C51 . C52 . H521 . 109.1 no
C53 . C52 . H521 . 108.4 no
C51 . C52 . H522 . 108.1 no
C53 . C52 . H522 . 108.4 no
H521 . C52 . H522 . 109.5 no
C52 . C53 . C54 . 116.7(4) yes
C52 . C53 . H531 . 107.6 no
C54 . C53 . H531 . 108.0 no
C52 . C53 . H532 . 107.5 no
C54 . C53 . H532 . 107.4 no
H531 . C53 . H532 . 109.5 no
C53 . C54 . H541 . 109.2 no
C53 . C54 . H542 . 109.3 no
H541 . C54 . H542 . 109.5 no
C53 . C54 . H543 . 109.9 no
H541 . C54 . H543 . 109.5 no
H542 . C54 . H543 . 109.5 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 . C3 . 1.372(3) yes
O1 . C8 . 1.428(3) yes
O2 . C5 . 1.379(3) yes
O2 . C15 . 1.420(3) yes
O3 . C11 . 1.370(3) yes
O3 . C22 . 1.427(3) yes
O4 . C13 . 1.374(3) yes
O4 . C30 . 1.425(3) yes
O5 . C18 . 1.369(3) yes
O5 . C38 . 1.435(3) yes
O6 . C20 . 1.365(3) yes
O6 . C47 . 1.430(3) yes
N1 . C7 . 1.403(4) yes
N1 . H1 . 1.000 no
N1 . H2 . 1.000 no
C1 . C2 . 1.395(3) yes
C1 . C6 . 1.392(3) yes
C1 . C7 . 1.521(3) yes
C2 . C3 . 1.385(3) yes
C2 . H21 . 1.000 no
C3 . C4 . 1.389(3) yes
C4 . C5 . 1.380(3) yes
C4 . H41 . 1.000 no
C5 . C6 . 1.385(3) yes
C6 . H61 . 1.000 no
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C8 . C9 . 1.516(3) yes
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C9 . C10 . 1.385(3) yes
C9 . C14 . 1.391(3) yes
C10 . C11 . 1.393(3) yes
C10 . H101 . 1.000 no
C11 . C12 . 1.389(3) yes
C12 . C13 . 1.388(4) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.387(4) yes
C14 . H141 . 1.000 no
C15 . C16 . 1.513(3) yes
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C16 . C17 . 1.380(3) yes
C16 . C21 . 1.398(4) yes
C17 . C18 . 1.405(3) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.386(3) yes
C19 . C20 . 1.394(3) yes
C19 . H191 . 1.000 no
C20 . C21 . 1.384(3) yes
C21 . H211 . 1.000 no
C22 . C23 . 1.508(4) yes
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C23 . C24 . 1.515(3) yes
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C24 . C25 . 1.518(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 . 1.520(4) yes
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C27 . C28 . 1.515(4) yes
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C28 . C29 . 1.522(4) yes
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C29 . H293 . 1.000 no
C30 . C31 . 1.511(4) yes
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C31 . C32 . 1.524(4) yes
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C32 . C33 . 1.529(4) yes
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
C33 . C34 . 1.515(4) yes
C33 . H331 . 1.000 no
C33 . H332 . 1.000 no
C34 . C35 . 1.524(4) yes
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C35 . C36 . 1.524(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 . H371 . 1.000 no
C37 . H372 . 1.000 no
C37 . H373 . 1.000 no
C38 . C39 . 1.520(3) yes
C38 . H381 . 1.000 no
C38 . H382 . 1.000 no
C39 . C40 . 1.521(4) yes
C39 . H391 . 1.000 no
C39 . H392 . 1.000 no
C40 . C42 . 1.531(3) yes
C40 . H401 . 1.000 no
C40 . H402 . 1.000 no
C42 . C43 . 1.529(4) yes
C42 . H421 . 1.000 no
C42 . H422 . 1.000 no
C43 . C44 . 1.521(4) yes
C43 . H431 . 1.000 no
C43 . H432 . 1.000 no
C44 . C45 . 1.554(5) yes
C44 . H441 . 1.000 no
C44 . H442 . 1.000 no
C45 . C46 . 1.436(5) yes
C45 . H451 . 1.000 no
C45 . H452 . 1.000 no
C46 . H461 . 1.000 no
C46 . H462 . 1.000 no
C46 . H463 . 1.000 no
C47 . C48 . 1.519(4) yes
C47 . H471 . 1.000 no
C47 . H472 . 1.000 no
C48 . C49 . 1.514(4) yes
C48 . H481 . 1.000 no
C48 . H482 . 1.000 no
C49 . C50 . 1.527(4) yes
C49 . H491 . 1.000 no
C49 . H492 . 1.000 no
C50 . C51 . 1.520(5) yes
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
C51 . C52 . 1.490(5) yes
C51 . H511 . 1.000 no
C51 . H512 . 1.000 no
C52 . C53 . 1.515(5) yes
C52 . H521 . 1.000 no
C52 . H522 . 1.000 no
C53 . C54 . 1.515(6) yes
C53 . H531 . 1.000 no
C53 . H532 . 1.000 no
C54 . H541 . 1.000 no
C54 . H542 . 1.000 no
C54 . H543 . 1.000 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21149241
