# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2381330'
loop_
_audit_author_name
_audit_author_address
'Jan Cejka'
;UCT Prague
Czech Republic
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;


#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   9.3111(4)
_cell_length_b                   15.9194(7)
_cell_length_c                   16.2178(7)
_cell_angle_alpha                98.430(2)
_cell_angle_beta                 106.068(2)
_cell_angle_gamma                95.002(2)
_cell_volume                     2264.31(17)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C100 H60 B1 N4 O12 
# Dc =      2.23 Fooo =   1578.00 Mu =     11.85 M =   1520.41
# Found Formula = C49 H61.00 N3 O9 
# Dc =      1.23 FOOO =    896.00 Mu =      6.80 M =    836.04

_chemical_formula_sum            'C49 H61.00 N3 O9'
_chemical_formula_moiety         'C49 H61.00 N3 O9'
_chemical_compound_source        .
_chemical_formula_weight         836.04


_cell_measurement_reflns_used    9757
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      68.16
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.202
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_max          0.295

_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             895.999
_exptl_absorpt_coefficient_mu    0.680

# Sheldrick geometric approximatio 0.87 0.87 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.87
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex4 (Bruker AXS, 2019)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_reflns_number            163208
_diffrn_reflns_av_unetI/netI     0.065
_reflns_number_total             8291
_diffrn_reflns_av_R_equivalents  0.047
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8291 
# Theoretical number of reflections is about 16692 


_diffrn_reflns_theta_min         2.832
_diffrn_reflns_theta_max         68.550
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -11
_reflns_limit_h_max              10
_reflns_limit_k_min              -19
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   3.92
_oxford_diffrn_Wilson_scale      32.95

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.26
_refine_diff_density_max         0.51


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8272
_refine_ls_R_factor_ref          0.0632
_refine_ls_wR_factor_ref         0.1462
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0003701
_refine_ls_shift/su_mean         0.0000366


# Computed with I/sigma = -10 
_reflns_number_all               8282
_refine_ls_R_factor_all          0.0633
_refine_ls_wR_factor_all         0.1465

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7054
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_gt          0.1382


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 1.91P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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 0.8394(2) 0.31784(12) 0.90166(13) 0.0376 1.0000 Uani . . . . . .
C2 C 0.9477(2) 0.29285(13) 0.98031(13) 0.0419 1.0000 Uani . . . . . .
C3 C 0.9039(2) 0.20015(13) 0.98605(13) 0.0393 1.0000 Uani . . . . . .
C4 C 0.8395(2) 0.17652(14) 1.04880(13) 0.0410 1.0000 Uani . . . . . .
C5 C 0.7832(3) 0.09165(14) 1.04423(14) 0.0471 1.0000 Uani . . . . . .
C6 C 0.7873(3) 0.02959(14) 0.97597(14) 0.0475 1.0000 Uani . . . . . .
C7 C 0.8520(2) 0.04944(13) 0.91294(13) 0.0425 1.0000 Uani . . . . . .
C8 C 0.8379(3) -0.01635(14) 0.83243(14) 0.0458 1.0000 Uani . . . . . .
C9 C 0.7307(2) 0.00921(13) 0.75343(14) 0.0425 1.0000 Uani . . . . . .
C10 C 0.5879(3) 0.02660(14) 0.75488(15) 0.0477 1.0000 Uani . . . . . .
C11 C 0.4949(3) 0.05745(16) 0.68692(16) 0.0523 1.0000 Uani . . . . . .
C12 C 0.5458(3) 0.07370(15) 0.61803(15) 0.0491 1.0000 Uani . . . . . .
C13 C 0.6876(2) 0.05715(13) 0.61373(13) 0.0436 1.0000 Uani . . . . . .
C14 C 0.7462(3) 0.08259(15) 0.54136(14) 0.0488 1.0000 Uani . . . . . .
C15 C 0.7245(2) 0.17415(15) 0.53304(13) 0.0450 1.0000 Uani . . . . . .
C16 C 0.6140(3) 0.19451(17) 0.46409(15) 0.0536 1.0000 Uani . . . . . .
C17 C 0.5835(3) 0.27761(18) 0.46324(15) 0.0575 1.0000 Uani . . . . . .
C18 C 0.6584(3) 0.34174(16) 0.53347(15) 0.0517 1.0000 Uani . . . . . .
C19 C 0.7697(2) 0.32423(14) 0.60379(14) 0.0438 1.0000 Uani . . . . . .
C20 C 0.8370(3) 0.39097(14) 0.68591(14) 0.0457 1.0000 Uani . . . . . .
C21 C 0.7864(2) 0.36484(12) 0.76105(13) 0.0395 1.0000 Uani . . . . . .
C22 C 0.6325(2) 0.35171(14) 0.75301(14) 0.0448 1.0000 Uani . . . . . .
C23 C 0.5826(2) 0.32369(15) 0.81797(15) 0.0485 1.0000 Uani . . . . . .
C24 C 0.6852(2) 0.30582(14) 0.89092(14) 0.0443 1.0000 Uani . . . . . .
C25 C 0.8877(2) 0.34931(12) 0.83659(13) 0.0376 1.0000 Uani . . . . . .
C26 C 0.8062(2) 0.24090(14) 0.60020(13) 0.0420 1.0000 Uani . . . . . .
C27 C 0.7768(2) 0.02243(13) 0.68120(13) 0.0420 1.0000 Uani . . . . . .
C28 C 0.9148(2) 0.13456(13) 0.92097(12) 0.0388 1.0000 Uani . . . . . .
N29 N 0.82836(19) 0.23916(12) 1.11903(11) 0.0438 1.0000 Uani . . . . . .
C30 C 0.9513(2) 0.27111(14) 1.18836(13) 0.0425 1.0000 Uani . . . . . .
O31 O 1.08066(17) 0.26463(11) 1.18760(10) 0.0565 1.0000 Uani . . . . . .
N32 N 0.9137(2) 0.31165(12) 1.25935(11) 0.0468 1.0000 Uani . . . . . .
C33 C 1.0121(2) 0.34800(13) 1.34128(13) 0.0422 1.0000 Uani . . . . . .
C34 C 0.9503(3) 0.36254(14) 1.41053(14) 0.0476 1.0000 Uani . . . . . .
C35 C 1.0388(3) 0.40089(15) 1.49230(15) 0.0509 1.0000 Uani . . . . . .
C36 C 1.1905(3) 0.42516(14) 1.50557(14) 0.0464 1.0000 Uani . . . . . .
C37 C 1.2553(3) 0.41020(15) 1.43863(14) 0.0485 1.0000 Uani . . . . . .
C38 C 1.1666(2) 0.37140(15) 1.35668(14) 0.0466 1.0000 Uani . . . . . .
N39 N 1.2853(3) 0.46734(13) 1.59192(13) 0.0581 1.0000 Uani . . . . . .
O40 O 1.2280(3) 0.47601(14) 1.65162(12) 0.0817 1.0000 Uani . . . . . .
O41 O 1.4183(2) 0.49289(14) 1.60129(12) 0.0743 1.0000 Uani . . . . . .
O42 O 1.04128(15) 0.36281(9) 0.84599(9) 0.0430 1.0000 Uani . . . . . .
C43 C 1.1078(3) 0.44821(15) 0.88400(17) 0.0552 1.0000 Uani . . . . . .
C44 C 1.2706(3) 0.45842(17) 0.88439(19) 0.0631 1.0000 Uani . . . . . .
C45 C 1.3456(4) 0.5480(2) 0.9225(3) 0.0872 1.0000 Uani . . . . . .
O46 O 0.91658(16) 0.22082(9) 0.66852(9) 0.0442 1.0000 Uani . . . . . .
C47 C 1.0686(3) 0.24913(16) 0.67005(15) 0.0531 1.0000 Uani . . . . . .
C48 C 1.1211(3) 0.1963(2) 0.60359(18) 0.0670 1.0000 Uani . . . . . .
C49 C 1.2783(3) 0.2311(2) 0.6041(2) 0.0696 1.0000 Uani . . . . . .
O50 O 0.91790(17) 0.00391(10) 0.67771(10) 0.0485 1.0000 Uani . . . . . .
C51 C 0.9138(3) -0.08315(19) 0.6357(2) 0.0762 1.0000 Uani . . . . . .
C52 C 1.0682(4) -0.0964(2) 0.6315(2) 0.0839 1.0000 Uani . . . . . .
C53 C 1.1838(3) -0.0842(2) 0.7161(2) 0.0736 1.0000 Uani . . . . . .
O54 O 0.97767(16) 0.15779(9) 0.85895(9) 0.0428 1.0000 Uani . . . . . .
C55 C 1.1223(3) 0.13049(15) 0.86290(15) 0.0501 1.0000 Uani . . . . . .
C56 C 1.2500(3) 0.18804(17) 0.93087(18) 0.0614 1.0000 Uani . . . . . .
C57 C 1.4000(3) 0.1552(2) 0.9333(2) 0.0815 1.0000 Uani . . . . . .
O60 O 0.57794(18) 0.27133(12) 1.19457(13) 0.0665 1.0000 Uani . . . . . .
C61 C 0.4839(4) 0.2002(2) 1.2011(3) 0.0890 1.0000 Uani . . . . . .
O70 O 0.3210(3) 0.34934(19) 1.1405(2) 0.0735 0.600(5) Uani . . P 1 1 .
C71 C 0.3078(4) 0.4311(2) 1.1608(2) 0.0808 1.0000 Uani . . . . . .
O72 O 0.4282(6) 0.4068(4) 1.2248(4) 0.0905 0.400(5) Uani . . P 1 2 .
H21 H 1.0509 0.3007 0.9765 0.0495 1.0000 Uiso R . . . . .
H22 H 0.9422 0.3286 1.0325 0.0503 1.0000 Uiso R . . . . .
H51 H 0.7418 0.0780 1.0863 0.0570 1.0000 Uiso R . . . . .
H61 H 0.7451 -0.0282 0.9720 0.0560 1.0000 Uiso R . . . . .
H81 H 0.9368 -0.0220 0.8232 0.0543 1.0000 Uiso R . . . . .
H82 H 0.7963 -0.0720 0.8414 0.0553 1.0000 Uiso R . . . . .
H101 H 0.5564 0.0182 0.8032 0.0565 1.0000 Uiso R . . . . .
H111 H 0.4000 0.0684 0.6892 0.0630 1.0000 Uiso R . . . . .
H121 H 0.4847 0.0988 0.5750 0.0587 1.0000 Uiso R . . . . .
H141 H 0.8542 0.0763 0.5545 0.0584 1.0000 Uiso R . . . . .
H142 H 0.6939 0.0446 0.4869 0.0595 1.0000 Uiso R . . . . .
H161 H 0.5585 0.1506 0.4178 0.0647 1.0000 Uiso R . . . . .
H171 H 0.5123 0.2925 0.4176 0.0687 1.0000 Uiso R . . . . .
H181 H 0.6335 0.3977 0.5339 0.0614 1.0000 Uiso R . . . . .
H201 H 0.9469 0.3977 0.7034 0.0542 1.0000 Uiso R . . . . .
H202 H 0.8037 0.4458 0.6746 0.0556 1.0000 Uiso R . . . . .
H221 H 0.5611 0.3633 0.7030 0.0537 1.0000 Uiso R . . . . .
H231 H 0.4777 0.3159 0.8116 0.0577 1.0000 Uiso R . . . . .
H241 H 0.6488 0.2840 0.9332 0.0523 1.0000 Uiso R . . . . .
H291 H 0.7412 0.2434 1.1267 0.0521 1.0000 Uiso R . . . . .
H321 H 0.8198 0.3092 1.2548 0.0556 1.0000 Uiso R . . . . .
H341 H 0.8474 0.3459 1.4008 0.0568 1.0000 Uiso R . . . . .
H351 H 0.9963 0.4099 1.5371 0.0603 1.0000 Uiso R . . . . .
H371 H 1.3586 0.4261 1.4486 0.0585 1.0000 Uiso R . . . . .
H381 H 1.2104 0.3617 1.3116 0.0560 1.0000 Uiso R . . . . .
H431 H 1.0547 0.4891 0.8515 0.0656 1.0000 Uiso R . . . . .
H432 H 1.0993 0.4592 0.9430 0.0631 1.0000 Uiso R . . . . .
H441 H 1.2795 0.4502 0.8242 0.0756 1.0000 Uiso R . . . . .
H442 H 1.3243 0.4176 0.9197 0.0754 1.0000 Uiso R . . . . .
H453 H 1.2939 0.5865 0.8841 0.1302 1.0000 Uiso R . . . . .
H452 H 1.4536 0.5517 0.9259 0.1300 1.0000 Uiso R . . . . .
H451 H 1.3320 0.5602 0.9822 0.1310 1.0000 Uiso R . . . . .
H471 H 1.1345 0.2492 0.7285 0.0633 1.0000 Uiso R . . . . .
H472 H 1.0800 0.3091 0.6604 0.0638 1.0000 Uiso R . . . . .
H481 H 1.1164 0.1374 0.6154 0.0818 1.0000 Uiso R . . . . .
H482 H 1.0495 0.1964 0.5468 0.0802 1.0000 Uiso R . . . . .
H491 H 1.3506 0.2251 0.6578 0.1023 1.0000 Uiso R . . . . .
H492 H 1.2840 0.2912 0.6013 0.1029 1.0000 Uiso R . . . . .
H493 H 1.3049 0.1999 0.5553 0.1030 1.0000 Uiso R . . . . .
H511 H 0.8417 -0.0923 0.5769 0.0919 1.0000 Uiso R . . . . .
H512 H 0.8814 -0.1241 0.6695 0.0932 1.0000 Uiso R . . . . .
H521 H 1.0618 -0.1555 0.5995 0.1015 1.0000 Uiso R . . . . .
H522 H 1.0981 -0.0530 0.5980 0.1019 1.0000 Uiso R . . . . .
H531 H 1.2804 -0.0969 0.7074 0.1101 1.0000 Uiso R . . . . .
H532 H 1.1920 -0.0235 0.7451 0.1100 1.0000 Uiso R . . . . .
H533 H 1.1515 -0.1236 0.7498 0.1101 1.0000 Uiso R . . . . .
H551 H 1.1246 0.0721 0.8763 0.0593 1.0000 Uiso R . . . . .
H552 H 1.1371 0.1291 0.8044 0.0600 1.0000 Uiso R . . . . .
H561 H 1.2319 0.1901 0.9891 0.0732 1.0000 Uiso R . . . . .
H562 H 1.2514 0.2460 0.9168 0.0730 1.0000 Uiso R . . . . .
H571 H 1.4170 0.1557 0.8765 0.1214 1.0000 Uiso R . . . . .
H572 H 1.4805 0.1936 0.9783 0.1221 1.0000 Uiso R . . . . .
H573 H 1.3980 0.0967 0.9442 0.1217 1.0000 Uiso R . . . . .
H601 H 0.5349 0.3144 1.1944 0.0998 1.0000 Uiso R . . . . .
H611 H 0.3785 0.2057 1.1784 0.1337 1.0000 Uiso R . . . . .
H612 H 0.5052 0.1490 1.1687 0.1335 1.0000 Uiso R . . . . .
H613 H 0.5075 0.1940 1.2609 0.1337 1.0000 Uiso R . . . . .
H701 H 0.2615 0.3202 1.1560 0.1108 0.600(5) Uiso R . P 1 1 .
H721 H 0.4636 0.4466 1.2666 0.1378 0.400(5) Uiso R . P 1 2 .
H714 H 0.2714 0.3841 1.1122 0.1221 0.400(5) Uiso R . P 1 2 .
H713 H 0.2249 0.4430 1.1839 0.1216 0.400(5) Uiso R . P 1 2 .
H716 H 0.3407 0.4803 1.1395 0.1219 0.400(5) Uiso R . P 1 2 .
H711 H 0.4000 0.4647 1.1628 0.1221 0.600(5) Uiso R . P 1 1 .
H712 H 0.2910 0.4428 1.2170 0.1222 0.600(5) Uiso R . P 1 1 .
H715 H 0.2255 0.4472 1.1178 0.1222 0.600(5) Uiso R . P 1 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.18764(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.519(3) yes
C1 . C24 . 1.390(3) yes
C1 . C25 . 1.395(3) yes
C2 . C3 . 1.519(3) yes
C2 . H21 . 0.978 no
C2 . H22 . 0.965 no
C3 . C4 . 1.395(3) yes
C3 . C28 . 1.403(3) yes
C4 . C5 . 1.390(3) yes
C4 . N29 . 1.433(3) yes
C5 . C6 . 1.383(3) yes
C5 . H51 . 0.915 no
C6 . C7 . 1.382(3) yes
C6 . H61 . 0.954 no
C7 . C8 . 1.516(3) yes
C7 . C28 . 1.401(3) yes
C8 . C9 . 1.523(3) yes
C8 . H81 . 0.982 no
C8 . H82 . 0.983 no
C9 . C10 . 1.388(3) yes
C9 . C27 . 1.391(3) yes
C10 . C11 . 1.382(3) yes
C10 . H101 . 0.931 no
C11 . C12 . 1.377(3) yes
C11 . H111 . 0.925 no
C12 . C13 . 1.386(3) yes
C12 . H121 . 0.934 no
C13 . C14 . 1.515(3) yes
C13 . C27 . 1.395(3) yes
C14 . C15 . 1.509(3) yes
C14 . H141 . 0.986 no
C14 . H142 . 0.968 no
C15 . C16 . 1.394(3) yes
C15 . C26 . 1.398(3) yes
C16 . C17 . 1.378(4) yes
C16 . H161 . 0.943 no
C17 . C18 . 1.386(3) yes
C17 . H171 . 0.923 no
C18 . C19 . 1.393(3) yes
C18 . H181 . 0.940 no
C19 . C20 . 1.517(3) yes
C19 . C26 . 1.395(3) yes
C20 . C21 . 1.520(3) yes
C20 . H201 . 0.975 no
C20 . H202 . 0.977 no
C21 . C22 . 1.397(3) yes
C21 . C25 . 1.393(3) yes
C22 . C23 . 1.378(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.383(3) yes
C23 . H231 . 0.949 no
C24 . H241 . 0.941 no
C25 . O42 . 1.389(2) yes
C26 . O46 . 1.384(2) yes
C27 . O50 . 1.386(3) yes
C28 . O54 . 1.374(2) yes
N29 . C30 . 1.361(3) yes
N29 . H291 . 0.861 no
C30 . O31 . 1.221(3) yes
C30 . N32 . 1.382(3) yes
N32 . C33 . 1.395(3) yes
N32 . H321 . 0.854 no
C33 . C34 . 1.397(3) yes
C33 . C38 . 1.397(3) yes
C34 . C35 . 1.371(3) yes
C34 . H341 . 0.934 no
C35 . C36 . 1.380(3) yes
C35 . H351 . 0.919 no
C36 . C37 . 1.382(3) yes
C36 . N39 . 1.459(3) yes
C37 . C38 . 1.376(3) yes
C37 . H371 . 0.936 no
C38 . H381 . 0.931 no
N39 . O40 . 1.225(3) yes
N39 . O41 . 1.230(3) yes
O42 . C43 . 1.417(3) yes
C43 . C44 . 1.509(3) yes
C43 . H431 . 0.979 no
C43 . H432 . 0.973 no
C44 . C45 . 1.494(4) yes
C44 . H441 . 0.994 no
C44 . H442 . 1.004 no
C45 . H453 . 0.997 no
C45 . H452 . 0.988 no
C45 . H451 . 1.005 no
O46 . C47 . 1.440(3) yes
C47 . C48 . 1.485(4) yes
C47 . H471 . 0.975 no
C47 . H472 . 0.991 no
C48 . C49 . 1.517(4) yes
C48 . H481 . 0.983 no
C48 . H482 . 0.976 no
C49 . H491 . 0.966 no
C49 . H492 . 0.962 no
C49 . H493 . 0.974 no
O50 . C51 . 1.444(3) yes
C51 . C52 . 1.489(4) yes
C51 . H511 . 0.984 no
C51 . H512 . 0.989 no
C52 . C53 . 1.465(4) yes
C52 . H521 . 0.994 no
C52 . H522 . 1.005 no
C53 . H531 . 0.981 no
C53 . H532 . 0.996 no
C53 . H533 . 0.971 no
O54 . C55 . 1.438(3) yes
C55 . C56 . 1.502(3) yes
C55 . H551 . 0.985 no
C55 . H552 . 0.993 no
C56 . C57 . 1.526(4) yes
C56 . H561 . 1.000 no
C56 . H562 . 0.983 no
C57 . H571 . 0.978 no
C57 . H572 . 0.977 no
C57 . H573 . 0.974 no
O60 . C61 . 1.404(3) yes
O60 . H601 . 0.823 no
C61 . H611 . 0.965 no
C61 . H612 . 0.970 no
C61 . H613 . 0.957 no
O70 . C71 . 1.320(4) yes
O70 . H701 . 0.808 no
C71 . H711 . 0.962 no
C71 . H712 . 0.961 no
C71 . H715 . 0.965 no
C71 . O72 . 1.425(6) yes
C71 . H714 . 0.965 no
C71 . H713 . 0.968 no
C71 . H716 . 0.961 no
O72 . H721 . 0.826 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C24 . 119.67(18) yes
C2 . C1 . C25 . 122.54(18) yes
C24 . C1 . C25 . 117.72(19) yes
C1 . C2 . C3 . 110.53(16) yes
C1 . C2 . H21 . 110.2 no
C3 . C2 . H21 . 109.7 no
C1 . C2 . H22 . 108.9 no
C3 . C2 . H22 . 108.1 no
H21 . C2 . H22 . 109.4 no
C2 . C3 . C4 . 123.15(19) yes
C2 . C3 . C28 . 119.24(18) yes
C4 . C3 . C28 . 117.34(18) yes
C3 . C4 . C5 . 120.78(19) yes
C3 . C4 . N29 . 120.92(19) yes
C5 . C4 . N29 . 118.30(18) yes
C4 . C5 . C6 . 120.2(2) yes
C4 . C5 . H51 . 118.9 no
C6 . C5 . H51 . 120.9 no
C5 . C6 . C7 . 121.3(2) yes
C5 . C6 . H61 . 119.8 no
C7 . C6 . H61 . 118.9 no
C6 . C7 . C8 . 120.64(19) yes
C6 . C7 . C28 . 117.73(19) yes
C8 . C7 . C28 . 121.22(19) yes
C7 . C8 . C9 . 109.35(17) yes
C7 . C8 . H81 . 111.2 no
C9 . C8 . H81 . 110.6 no
C7 . C8 . H82 . 108.1 no
C9 . C8 . H82 . 109.3 no
H81 . C8 . H82 . 108.2 no
C8 . C9 . C10 . 120.3(2) yes
C8 . C9 . C27 . 121.25(19) yes
C10 . C9 . C27 . 118.2(2) yes
C9 . C10 . C11 . 120.8(2) yes
C9 . C10 . H101 . 118.7 no
C11 . C10 . H101 . 120.4 no
C10 . C11 . C12 . 119.8(2) yes
C10 . C11 . H111 . 119.3 no
C12 . C11 . H111 . 120.9 no
C11 . C12 . C13 . 121.4(2) yes
C11 . C12 . H121 . 118.6 no
C13 . C12 . H121 . 119.9 no
C12 . C13 . C14 . 120.3(2) yes
C12 . C13 . C27 . 117.8(2) yes
C14 . C13 . C27 . 121.8(2) yes
C13 . C14 . C15 . 110.20(18) yes
C13 . C14 . H141 . 109.2 no
C15 . C14 . H141 . 109.9 no
C13 . C14 . H142 . 109.8 no
C15 . C14 . H142 . 110.1 no
H141 . C14 . H142 . 107.6 no
C14 . C15 . C16 . 121.9(2) yes
C14 . C15 . C26 . 119.78(19) yes
C16 . C15 . C26 . 118.0(2) yes
C15 . C16 . C17 . 121.0(2) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 119.6 no
C16 . C17 . C18 . 120.0(2) yes
C16 . C17 . H171 . 122.2 no
C18 . C17 . H171 . 117.7 no
C17 . C18 . C19 . 120.9(2) yes
C17 . C18 . H181 . 119.6 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . C20 . 121.0(2) yes
C18 . C19 . C26 . 118.0(2) yes
C20 . C19 . C26 . 120.68(19) yes
C19 . C20 . C21 . 110.45(17) yes
C19 . C20 . H201 . 111.4 no
C21 . C20 . H201 . 107.7 no
C19 . C20 . H202 . 108.7 no
C21 . C20 . H202 . 109.8 no
H201 . C20 . H202 . 108.8 no
C20 . C21 . C22 . 119.24(19) yes
C20 . C21 . C25 . 122.45(18) yes
C22 . C21 . C25 . 118.23(19) yes
C21 . C22 . C23 . 120.7(2) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 119.2 no
C22 . C23 . C24 . 119.9(2) yes
C22 . C23 . H231 . 119.4 no
C24 . C23 . H231 . 120.7 no
C1 . C24 . C23 . 121.4(2) yes
C1 . C24 . H241 . 119.9 no
C23 . C24 . H241 . 118.8 no
C1 . C25 . C21 . 121.99(18) yes
C1 . C25 . O42 . 119.00(18) yes
C21 . C25 . O42 . 118.97(17) yes
C15 . C26 . C19 . 121.8(2) yes
C15 . C26 . O46 . 118.05(19) yes
C19 . C26 . O46 . 119.90(19) yes
C13 . C27 . C9 . 121.9(2) yes
C13 . C27 . O50 . 118.92(19) yes
C9 . C27 . O50 . 119.15(19) yes
C3 . C28 . C7 . 122.45(19) yes
C3 . C28 . O54 . 117.39(17) yes
C7 . C28 . O54 . 119.88(18) yes
C4 . N29 . C30 . 120.71(17) yes
C4 . N29 . H291 . 118.8 no
C30 . N29 . H291 . 117.1 no
N29 . C30 . O31 . 123.48(19) yes
N29 . C30 . N32 . 112.69(18) yes
O31 . C30 . N32 . 123.84(19) yes
C30 . N32 . C33 . 127.10(18) yes
C30 . N32 . H321 . 116.7 no
C33 . N32 . H321 . 115.8 no
N32 . C33 . C34 . 117.41(19) yes
N32 . C33 . C38 . 123.50(19) yes
C34 . C33 . C38 . 119.1(2) yes
C33 . C34 . C35 . 120.8(2) yes
C33 . C34 . H341 . 119.4 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 119.1(2) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 121.2 no
C35 . C36 . C37 . 121.4(2) yes
C35 . C36 . N39 . 119.6(2) yes
C37 . C36 . N39 . 119.0(2) yes
C36 . C37 . C38 . 119.5(2) yes
C36 . C37 . H371 . 120.6 no
C38 . C37 . H371 . 119.9 no
C33 . C38 . C37 . 120.1(2) yes
C33 . C38 . H381 . 120.6 no
C37 . C38 . H381 . 119.3 no
C36 . N39 . O40 . 118.2(2) yes
C36 . N39 . O41 . 118.6(2) yes
O40 . N39 . O41 . 123.1(2) yes
C25 . O42 . C43 . 113.05(16) yes
O42 . C43 . C44 . 109.1(2) yes
O42 . C43 . H431 . 111.0 no
C44 . C43 . H431 . 109.5 no
O42 . C43 . H432 . 107.8 no
C44 . C43 . H432 . 111.2 no
H431 . C43 . H432 . 108.2 no
C43 . C44 . C45 . 111.3(2) yes
C43 . C44 . H441 . 111.4 no
C45 . C44 . H441 . 103.4 no
C43 . C44 . H442 . 108.5 no
C45 . C44 . H442 . 109.6 no
H441 . C44 . H442 . 112.5 no
C44 . C45 . H453 . 107.8 no
C44 . C45 . H452 . 109.5 no
H453 . C45 . H452 . 111.0 no
C44 . C45 . H451 . 105.6 no
H453 . C45 . H451 . 111.7 no
H452 . C45 . H451 . 111.1 no
C26 . O46 . C47 . 114.41(16) yes
O46 . C47 . C48 . 113.8(2) yes
O46 . C47 . H471 . 107.8 no
C48 . C47 . H471 . 110.4 no
O46 . C47 . H472 . 111.5 no
C48 . C47 . H472 . 107.0 no
H471 . C47 . H472 . 106.0 no
C47 . C48 . C49 . 112.1(2) yes
C47 . C48 . H481 . 107.2 no
C49 . C48 . H481 . 111.8 no
C47 . C48 . H482 . 107.2 no
C49 . C48 . H482 . 109.8 no
H481 . C48 . H482 . 108.6 no
C48 . C49 . H491 . 109.7 no
C48 . C49 . H492 . 110.2 no
H491 . C49 . H492 . 107.5 no
C48 . C49 . H493 . 110.5 no
H491 . C49 . H493 . 108.8 no
H492 . C49 . H493 . 110.2 no
C27 . O50 . C51 . 112.35(18) yes
O50 . C51 . C52 . 108.8(2) yes
O50 . C51 . H511 . 108.5 no
C52 . C51 . H511 . 111.1 no
O50 . C51 . H512 . 110.4 no
C52 . C51 . H512 . 108.7 no
H511 . C51 . H512 . 109.4 no
C51 . C52 . C53 . 115.2(3) yes
C51 . C52 . H521 . 107.5 no
C53 . C52 . H521 . 109.6 no
C51 . C52 . H522 . 106.3 no
C53 . C52 . H522 . 107.7 no
H521 . C52 . H522 . 110.4 no
C52 . C53 . H531 . 109.7 no
C52 . C53 . H532 . 107.8 no
H531 . C53 . H532 . 110.9 no
C52 . C53 . H533 . 107.6 no
H531 . C53 . H533 . 109.7 no
H532 . C53 . H533 . 111.1 no
C28 . O54 . C55 . 115.12(16) yes
O54 . C55 . C56 . 112.89(19) yes
O54 . C55 . H551 . 110.6 no
C56 . C55 . H551 . 107.6 no
O54 . C55 . H552 . 107.7 no
C56 . C55 . H552 . 110.0 no
H551 . C55 . H552 . 108.0 no
C55 . C56 . C57 . 110.7(2) yes
C55 . C56 . H561 . 109.0 no
C57 . C56 . H561 . 109.9 no
C55 . C56 . H562 . 108.4 no
C57 . C56 . H562 . 110.2 no
H561 . C56 . H562 . 108.7 no
C56 . C57 . H571 . 108.4 no
C56 . C57 . H572 . 108.7 no
H571 . C57 . H572 . 109.4 no
C56 . C57 . H573 . 110.9 no
H571 . C57 . H573 . 108.3 no
H572 . C57 . H573 . 111.1 no
C61 . O60 . H601 . 110.8 no
O60 . C61 . H611 . 112.1 no
O60 . C61 . H612 . 109.0 no
H611 . C61 . H612 . 109.0 no
O60 . C61 . H613 . 108.6 no
H611 . C61 . H613 . 110.5 no
H612 . C61 . H613 . 107.6 no
C71 . O70 . H701 . 109.8 no
O70 . C71 . H711 . 108.4 no
O70 . C71 . H712 . 110.6 no
H711 . C71 . H712 . 108.9 no
O70 . C71 . H715 . 111.0 no
H711 . C71 . H715 . 108.8 no
H712 . C71 . H715 . 109.1 no
O72 . C71 . H714 . 108.5 no
O72 . C71 . H713 . 111.1 no
H714 . C71 . H713 . 108.2 no
O72 . C71 . H716 . 111.5 no
H714 . C71 . H716 . 108.0 no
H713 . C71 . H716 . 109.4 no
C71 . O72 . H721 . 110.6 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
N29 . H291 . O60 . 158 0.86 2.15 2.967(4) yes
N32 . H321 . O60 . 157 0.85 2.18 2.988(4) yes
O60 . H601 . O70 . 139 0.82 2.10 2.777(4) yes
O60 . H601 . O72 . 164 0.82 1.93 2.725(4) yes
O70 . H701 . O31 1_455 168 0.81 2.06 2.852(4) yes
O72 . H721 . O41 2_768 157 0.83 2.15 2.933(4) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_site_symmetry_1
_geom_torsion_atom_site_label_2
_geom_torsion_site_symmetry_2
_geom_torsion_atom_site_label_3
_geom_torsion_site_symmetry_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C24 . C1 . C2 . C3 . 54.1(5) yes
C24 . C1 . C2 . H21 . 175.5 no
C24 . C1 . C2 . H22 . -64.5 no
C25 . C1 . C2 . C3 . -123.0(4) yes
C25 . C1 . C2 . H21 . -1.6 no
C25 . C1 . C2 . H22 . 118.5 no
C2 . C1 . C24 . C23 . -176.7(4) yes
C2 . C1 . C24 . H241 . 2.0 no
C25 . C1 . C24 . C23 . 0.5(6) yes
C25 . C1 . C24 . H241 . 179.2 no
C2 . C1 . C25 . C21 . 174.2(3) yes
C2 . C1 . C25 . O42 . -3.5(5) yes
C24 . C1 . C25 . C21 . -2.9(5) yes
C24 . C1 . C25 . O42 . 179.3(3) yes
C1 . C2 . C3 . C4 . -107.7(4) yes
C1 . C2 . C3 . C28 . 66.1(5) yes
H21 . C2 . C3 . C4 . 130.5 no
H21 . C2 . C3 . C28 . -55.7 no
H22 . C2 . C3 . C4 . 11.3 no
H22 . C2 . C3 . C28 . -174.9 no
C2 . C3 . C4 . C5 . 171.4(4) yes
C2 . C3 . C4 . N29 . -8.0(6) yes
C28 . C3 . C4 . C5 . -2.6(5) yes
C28 . C3 . C4 . N29 . 178.1(3) yes
C2 . C3 . C28 . C7 . -168.3(4) yes
C2 . C3 . C28 . O54 . 5.6(5) yes
C4 . C3 . C28 . C7 . 5.9(5) yes
C4 . C3 . C28 . O54 . 179.8(3) yes
C3 . C4 . C5 . C6 . -1.5(6) yes
C3 . C4 . C5 . H51 . 179.9 no
N29 . C4 . C5 . C6 . 177.9(4) yes
N29 . C4 . C5 . H51 . -0.8 no
C3 . C4 . N29 . C30 . -76.9(4) yes
C3 . C4 . N29 . H291 . 124.6 no
C5 . C4 . N29 . C30 . 103.7(4) yes
C5 . C4 . N29 . H291 . -54.8 no
C4 . C5 . C6 . C7 . 2.5(6) yes
C4 . C5 . C6 . H61 . -177.7 no
H51 . C5 . C6 . C7 . -178.9 no
H51 . C5 . C6 . H61 . 1.0 no
C5 . C6 . C7 . C8 . -172.1(4) yes
C5 . C6 . C7 . C28 . 0.6(6) yes
H61 . C6 . C7 . C8 . 8.1 no
H61 . C6 . C7 . C28 . -179.2 no
C6 . C7 . C8 . C9 . 108.4(4) yes
C6 . C7 . C8 . H81 . -129.2 no
C6 . C7 . C8 . H82 . -10.5 no
C28 . C7 . C8 . C9 . -64.0(5) yes
C28 . C7 . C8 . H81 . 58.4 no
C28 . C7 . C8 . H82 . 177.1 no
C6 . C7 . C28 . C3 . -4.9(6) yes
C6 . C7 . C28 . O54 . -178.7(3) yes
C8 . C7 . C28 . C3 . 167.7(4) yes
C8 . C7 . C28 . O54 . -6.1(5) yes
C7 . C8 . C9 . C10 . -52.6(5) yes
C7 . C8 . C9 . C27 . 122.1(4) yes
H81 . C8 . C9 . C10 . -175.4 no
H81 . C8 . C9 . C27 . -0.7 no
H82 . C8 . C9 . C10 . 65.5 no
H82 . C8 . C9 . C27 . -119.7 no
C8 . C9 . C10 . C11 . 174.0(4) yes
C8 . C9 . C10 . H101 . -4.7 no
C27 . C9 . C10 . C11 . -1.0(6) yes
C27 . C9 . C10 . H101 . -179.6 no
C8 . C9 . C27 . C13 . -171.0(4) yes
C8 . C9 . C27 . O50 . 6.3(6) yes
C10 . C9 . C27 . C13 . 3.9(6) yes
C10 . C9 . C27 . O50 . -178.8(3) yes
C9 . C10 . C11 . C12 . -2.0(6) yes
C9 . C10 . C11 . H111 . 179.7 no
H101 . C10 . C11 . C12 . 176.6 no
H101 . C10 . C11 . H111 . -1.6 no
C10 . C11 . C12 . C13 . 2.1(7) yes
C10 . C11 . C12 . H121 . -174.9 no
H111 . C11 . C12 . C13 . -179.7 no
H111 . C11 . C12 . H121 . 3.3 no
C11 . C12 . C13 . C14 . -174.8(4) yes
C11 . C12 . C13 . C27 . 0.7(6) yes
H121 . C12 . C13 . C14 . 2.2 no
H121 . C12 . C13 . C27 . 177.7 no
C12 . C13 . C14 . C15 . 48.5(6) yes
C12 . C13 . C14 . H141 . 169.3 no
C12 . C13 . C14 . H142 . -72.9 no
C27 . C13 . C14 . C15 . -126.8(5) yes
C27 . C13 . C14 . H141 . -6.0 no
C27 . C13 . C14 . H142 . 111.8 no
C12 . C13 . C27 . C9 . -3.8(6) yes
C12 . C13 . C27 . O50 . 178.9(4) yes
C14 . C13 . C27 . C9 . 171.6(4) yes
C14 . C13 . C27 . O50 . -5.7(6) yes
C13 . C14 . C15 . C16 . -106.4(5) yes
C13 . C14 . C15 . C26 . 67.0(5) yes
H141 . C14 . C15 . C16 . 133.2 no
H141 . C14 . C15 . C26 . -53.4 no
H142 . C14 . C15 . C16 . 14.9 no
H142 . C14 . C15 . C26 . -171.7 no
C14 . C15 . C16 . C17 . 171.9(3) yes
C14 . C15 . C16 . H161 . -7.3 no
C26 . C15 . C16 . C17 . -1.6(5) yes
C26 . C15 . C16 . H161 . 179.2 no
C14 . C15 . C26 . C19 . -167.2(3) yes
C14 . C15 . C26 . O46 . 6.6(4) yes
C16 . C15 . C26 . C19 . 6.5(5) yes
C16 . C15 . C26 . O46 . -179.7(3) yes
C15 . C16 . C17 . C18 . -2.9(5) yes
C15 . C16 . C17 . H171 . 178.6 no
H161 . C16 . C17 . C18 . 176.2 no
H161 . C16 . C17 . H171 . -2.2 no
C16 . C17 . C18 . C19 . 2.9(5) yes
C16 . C17 . C18 . H181 . -176.8 no
H171 . C17 . C18 . C19 . -178.6 no
H171 . C17 . C18 . H181 . 1.8 no
C17 . C18 . C19 . C20 . -171.7(3) yes
C17 . C18 . C19 . C26 . 1.8(5) yes
H181 . C18 . C19 . C20 . 7.9 no
H181 . C18 . C19 . C26 . -178.6 no
C18 . C19 . C20 . C21 . 110.0(4) yes
C18 . C19 . C20 . H201 . -130.4 no
C18 . C19 . C20 . H202 . -10.5 no
C26 . C19 . C20 . C21 . -63.3(5) yes
C26 . C19 . C20 . H201 . 56.3 no
C26 . C19 . C20 . H202 . 176.2 no
C18 . C19 . C26 . C15 . -6.5(5) yes
C18 . C19 . C26 . O46 . 179.7(3) yes
C20 . C19 . C26 . C15 . 167.0(3) yes
C20 . C19 . C26 . O46 . -6.8(5) yes
C19 . C20 . C21 . C22 . -58.7(5) yes
C19 . C20 . C21 . C25 . 118.1(5) yes
H201 . C20 . C21 . C22 . 179.4 no
H201 . C20 . C21 . C25 . -3.8 no
H202 . C20 . C21 . C22 . 61.1 no
H202 . C20 . C21 . C25 . -122.1 no
C20 . C21 . C22 . C23 . 176.6(4) yes
C20 . C21 . C22 . H221 . -4.8 no
C25 . C21 . C22 . C23 . -0.3(6) yes
C25 . C21 . C22 . H221 . 178.2 no
C20 . C21 . C25 . C1 . -174.0(3) yes
C20 . C21 . C25 . O42 . 3.7(5) yes
C22 . C21 . C25 . C1 . 2.8(5) yes
C22 . C21 . C25 . O42 . -179.4(3) yes
C21 . C22 . C23 . C24 . -1.9(6) yes
C21 . C22 . C23 . H231 . 179.1 no
H221 . C22 . C23 . C24 . 179.5 no
H221 . C22 . C23 . H231 . 0.5 no
C22 . C23 . C24 . C1 . 1.9(6) yes
C22 . C23 . C24 . H241 . -176.8 no
H231 . C23 . C24 . C1 . -179.2 no
H231 . C23 . C24 . H241 . 2.1 no
C1 . C25 . O42 . C43 . -94.4(4) yes
C21 . C25 . O42 . C43 . 87.7(4) yes
C15 . C26 . O46 . C47 . 108.8(4) yes
C19 . C26 . O46 . C47 . -77.2(4) yes
C13 . C27 . O50 . C51 . -91.8(5) yes
C9 . C27 . O50 . C51 . 90.8(5) yes
C3 . C28 . O54 . C55 . 111.3(4) yes
C7 . C28 . O54 . C55 . -74.6(5) yes
C4 . N29 . C30 . O31 . 16.7(5) yes
C4 . N29 . C30 . N32 . -163.4(3) yes
H291 . N29 . C30 . O31 . 175.6 no
H291 . N29 . C30 . N32 . -4.5 no
N29 . C30 . N32 . C33 . 177.2(3) yes
N29 . C30 . N32 . H321 . 5.0 no
O31 . C30 . N32 . C33 . -2.9(5) yes
O31 . C30 . N32 . H321 . -175.1 no
C30 . N32 . C33 . C34 . -161.3(3) yes
C30 . N32 . C33 . C38 . 19.7(5) yes
H321 . N32 . C33 . C34 . 11.0 no
H321 . N32 . C33 . C38 . -168.0 no
N32 . C33 . C34 . C35 . -177.6(3) yes
N32 . C33 . C34 . H341 . 2.3 no
C38 . C33 . C34 . C35 . 1.4(5) yes
C38 . C33 . C34 . H341 . -178.7 no
N32 . C33 . C38 . C37 . 177.3(3) yes
N32 . C33 . C38 . H381 . -1.8 no
C34 . C33 . C38 . C37 . -1.7(5) yes
C34 . C33 . C38 . H381 . 179.2 no
C33 . C34 . C35 . C36 . 0.0(6) yes
C33 . C34 . C35 . H351 . -179.9 no
H341 . C34 . C35 . C36 . -179.9 no
H341 . C34 . C35 . H351 . 0.1 no
C34 . C35 . C36 . C37 . -1.2(5) yes
C34 . C35 . C36 . N39 . 179.0(3) yes
H351 . C35 . C36 . C37 . 178.8 no
H351 . C35 . C36 . N39 . -1.1 no
C35 . C36 . C37 . C38 . 0.9(5) yes
C35 . C36 . C37 . H371 . -178.9 no
N39 . C36 . C37 . C38 . -179.2(3) yes
N39 . C36 . C37 . H371 . 0.9 no
C35 . C36 . N39 . O40 . 3.7(5) yes
C35 . C36 . N39 . O41 . -175.9(4) yes
C37 . C36 . N39 . O40 . -176.2(4) yes
C37 . C36 . N39 . O41 . 4.3(5) yes
C36 . C37 . C38 . C33 . 0.5(5) yes
C36 . C37 . C38 . H381 . 179.6 no
H371 . C37 . C38 . C33 . -179.6 no
H371 . C37 . C38 . H381 . -0.5 no
C25 . O42 . C43 . C44 . -175.2(4) yes
C25 . O42 . C43 . H431 . -54.4 no
C25 . O42 . C43 . H432 . 63.9 no
O42 . C43 . C44 . C45 . 179.0(5) yes
O42 . C43 . C44 . H441 . 64.1 no
O42 . C43 . C44 . H442 . -60.3 no
H431 . C43 . C44 . C45 . 57.3 no
H431 . C43 . C44 . H441 . -57.6 no
H431 . C43 . C44 . H442 . 178.0 no
H432 . C43 . C44 . C45 . -62.2 no
H432 . C43 . C44 . H441 . -177.1 no
H432 . C43 . C44 . H442 . 58.5 no
C43 . C44 . C45 . H453 . -63.3 no
C43 . C44 . C45 . H452 . 175.9 no
C43 . C44 . C45 . H451 . 56.2 no
H441 . C44 . C45 . H453 . 56.4 no
H441 . C44 . C45 . H452 . -64.4 no
H441 . C44 . C45 . H451 . 175.9 no
H442 . C44 . C45 . H453 . 176.6 no
H442 . C44 . C45 . H452 . 55.8 no
H442 . C44 . C45 . H451 . -63.9 no
C26 . O46 . C47 . C48 . -75.3(5) yes
C26 . O46 . C47 . H471 . 161.8 no
C26 . O46 . C47 . H472 . 45.9 no
O46 . C47 . C48 . C49 . 176.8(4) yes
O46 . C47 . C48 . H481 . -60.1 no
O46 . C47 . C48 . H482 . 56.3 no
H471 . C47 . C48 . C49 . -61.7 no
H471 . C47 . C48 . H481 . 61.3 no
H471 . C47 . C48 . H482 . 177.7 no
H472 . C47 . C48 . C49 . 53.2 no
H472 . C47 . C48 . H481 . 176.2 no
H472 . C47 . C48 . H482 . -67.4 no
C47 . C48 . C49 . H491 . 67.3 no
C47 . C48 . C49 . H492 . -50.8 no
C47 . C48 . C49 . H493 . -172.8 no
H481 . C48 . C49 . H491 . -53.1 no
H481 . C48 . C49 . H492 . -171.2 no
H481 . C48 . C49 . H493 . 66.8 no
H482 . C48 . C49 . H491 . -173.6 no
H482 . C48 . C49 . H492 . 68.2 no
H482 . C48 . C49 . H493 . -53.8 no
C27 . O50 . C51 . C52 . 177.7(5) yes
C27 . O50 . C51 . H511 . 56.7 no
C27 . O50 . C51 . H512 . -63.2 no
O50 . C51 . C52 . C53 . 60.6(8) yes
O50 . C51 . C52 . H521 . -176.9 no
O50 . C51 . C52 . H522 . -58.6 no
H511 . C51 . C52 . C53 . -180.0 no
H511 . C51 . C52 . H521 . -57.5 no
H511 . C51 . C52 . H522 . 60.8 no
H512 . C51 . C52 . C53 . -59.6 no
H512 . C51 . C52 . H521 . 62.9 no
H512 . C51 . C52 . H522 . -178.8 no
C51 . C52 . C53 . H531 . 177.2 no
C51 . C52 . C53 . H532 . -62.0 no
C51 . C52 . C53 . H533 . 57.9 no
H521 . C52 . C53 . H531 . 55.8 no
H521 . C52 . C53 . H532 . 176.7 no
H521 . C52 . C53 . H533 . -63.5 no
H522 . C52 . C53 . H531 . -64.4 no
H522 . C52 . C53 . H532 . 56.5 no
H522 . C52 . C53 . H533 . 176.3 no
C28 . O54 . C55 . C56 . -80.9(4) yes
C28 . O54 . C55 . H551 . 39.7 no
C28 . O54 . C55 . H552 . 157.5 no
O54 . C55 . C56 . C57 . 179.0(4) yes
O54 . C55 . C56 . H561 . 58.1 no
O54 . C55 . C56 . H562 . -60.0 no
H551 . C55 . C56 . C57 . 56.7 no
H551 . C55 . C56 . H561 . -64.2 no
H551 . C55 . C56 . H562 . 177.7 no
H552 . C55 . C56 . C57 . -60.8 no
H552 . C55 . C56 . H561 . 178.3 no
H552 . C55 . C56 . H562 . 60.2 no
C55 . C56 . C57 . H571 . 61.6 no
C55 . C56 . C57 . H572 . -179.6 no
C55 . C56 . C57 . H573 . -57.2 no
H561 . C56 . C57 . H571 . -178.0 no
H561 . C56 . C57 . H572 . -59.1 no
H561 . C56 . C57 . H573 . 63.3 no
H562 . C56 . C57 . H571 . -58.2 no
H562 . C56 . C57 . H572 . 60.6 no
H562 . C56 . C57 . H573 . -177.0 no
H601 . O60 . C61 . H611 . 26.2 no
H601 . O60 . C61 . H612 . 146.9 no
H601 . O60 . C61 . H613 . -96.2 no
H701 . O70 . C71 . O72 . 97.3 no
H701 . O70 . C71 . H714 . -94.6 no
H701 . O70 . C71 . H713 . -6.7 no
H701 . O70 . C71 . H716 . -161.9 no
H701 . O70 . C71 . H711 . 158.5 no
H701 . O70 . C71 . H712 . 39.2 no
H701 . O70 . C71 . H715 . -82.1 no
O70 . C71 . O72 . H721 . -173.8 no
H714 . C71 . O72 . H721 . 178.0 no
H713 . C71 . O72 . H721 . -63.2 no
H716 . C71 . O72 . H721 . 59.2 no
H711 . C71 . O72 . H721 . 67.3 no
H712 . C71 . O72 . H721 . -51.3 no



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of SQRTW        is   0.00
  Minimum value of RATIO        is  -3.00
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-1 3 2 x .
-1 3 1 x .
-1 0 1 x .
-1 2 3 x .
-4 -13 6 x .
-6 4 12 x .
-1 -3 9 x .
4 -1 8 x .
-6 0 16 x .
_chemical_name_systematic        
'4-{N?-(4-nitrophenyl)ureido}-25,26,27,28-tetrapropoxy-calix[4]arene (cone)'
_chemical_name_common            'ureido receptor, calix[4]arene'
_chemical_melting_point          416-419
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
