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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1446030'
_audit_update_record             
;
2016-01-08 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;
#==============================================================================

############################################################# 
# 
# This structure was solved on 12/25/2015
#
# by
#
# Russell W. Driver
# 
# Molecular-Level Interface Research Center
# Korea Advanced Institute of Science and Technology
# Daejeon, South Korea
#
#
############################################################   


_audit_creation_date             2015-12-25
_audit_creation_method           CRYSTALS_ver_14.61

_chemical_name_systematic        BocN-(ACPC)6-(Leu)2-OBn
_chemical_melting_point          'please see SI'

_cell_length_a                   22.4000(9)
_cell_length_b                   29.9961(13)
_cell_length_c                   9.5945(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6446.7(3)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2 '
_symmetry_space_group_name_Hall  'P 2 2ab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z

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'


_cell_formula_units_Z            4

# Given Formula = C61 H95 N8 O9 
# Dc =      1.12 Fooo =   2438.20 Mu =      0.75 M =   1084.47
# Found Formula = C60.74 H94.86 N8 O11.78 
# Dc =      1.16 FOOO =   2438.20 Mu =      0.81 M =   1125.71

_chemical_formula_sum            'C61 H95 N8 O12'
_chemical_formula_moiety         'C61 H95 N8 O12'
_chemical_compound_source        synthesis
_chemical_formula_weight         1125.71


_cell_measurement_reflns_used    90292
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28
_cell_measurement_temperature    122

_exptl_crystal_description       lathe
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.700

_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2438.199
_exptl_absorpt_coefficient_mu    0.081

# Sheldrick geometric approximatio 0.98 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      122
_diffrn_reflns_number            169900
_reflns_number_total             8060
_diffrn_reflns_av_R_equivalents  0.044
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8060 
# Theoretical number of reflections is about 14883 


_diffrn_reflns_theta_min         2.731
_diffrn_reflns_theta_max         27.549
_diffrn_measured_fraction_theta_max 0.981

_diffrn_reflns_theta_full        26.998
_diffrn_measured_fraction_theta_full 0.983


_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_reflns_limit_h_min              0
_reflns_limit_h_max              29
_reflns_limit_k_min              0
_reflns_limit_k_max              39
_reflns_limit_l_min              0
_reflns_limit_l_max              12

_oxford_diffrn_Wilson_B_factor   3.10
_oxford_diffrn_Wilson_scale      17.81

_atom_sites_solution_primary     Other #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         0.37


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     386
_refine_ls_number_parameters     769
_oxford_refine_ls_R_factor_ref   0.0529
_refine_ls_wR_factor_ref         0.1334
_refine_ls_goodness_of_fit_ref   0.9351
_refine_ls_shift/su_max          0.0005959
_refine_ls_shift/su_mean         0.0000444


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8050
_refine_ls_R_factor_all          0.0529
_refine_ls_wR_factor_all         0.1334

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7710
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_gt          0.1317

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration syn


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 16.7 27.5 16.2 6.72 1.55 
;

# 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
O1 O 0.35194(9) 0.50246(5) 0.02486(17) 0.0415 1.0000 Uani . . . . . .
C2 C 0.34096(9) 0.53847(6) 0.0793(2) 0.0289 1.0000 Uani D . . . . .
N3 N 0.35650(8) 0.54887(6) 0.21064(19) 0.0323 1.0000 Uani D . . . . .
C4 C 0.39004(10) 0.52047(7) 0.3043(2) 0.0355 1.0000 Uani D . . . . .
C5 C 0.35180(10) 0.50030(8) 0.4241(2) 0.0351 1.0000 Uani . . . . . .
C6 C 0.32348(11) 0.45623(7) 0.3839(2) 0.0363 1.0000 Uani D . . . . .
O7 O 0.34980(9) 0.42039(6) 0.4020(2) 0.0493 1.0000 Uani . . . . . .
N8 N 0.26951(9) 0.45869(6) 0.3279(2) 0.0403 1.0000 Uani D . . . . .
C9 C 0.23573(11) 0.42041(7) 0.2784(3) 0.0406 1.0000 Uani D . . . . .
C111 C 0.29822(10) 0.38452(7) 0.0871(2) 0.0361 1.0000 Uani D . . . . .
O12 O 0.29925(9) 0.34383(5) 0.1055(2) 0.0512 1.0000 Uani . . . . . .
N13 N 0.34476(9) 0.40679(6) 0.0357(2) 0.0370 1.0000 Uani D . . . . .
C14 C 0.40029(11) 0.38602(7) -0.0066(2) 0.0372 1.0000 Uani D . . . . .
C15 C 0.44937(10) 0.38445(7) 0.1079(2) 0.0361 1.0000 Uani . . . . . .
C16 C 0.44463(9) 0.34230(7) 0.1950(2) 0.0315 1.0000 Uani D . . . . .
O17 O 0.45946(8) 0.30598(5) 0.14715(19) 0.0395 1.0000 Uani . . . . . .
N18 N 0.42373(8) 0.34807(6) 0.3241(2) 0.0328 1.0000 Uani D . . . . .
C19 C 0.41318(9) 0.31223(7) 0.4222(2) 0.0320 1.0000 Uani D . . . . .
C20 C 0.34582(10) 0.29865(7) 0.4339(2) 0.0345 1.0000 Uani . . . . . .
C21 C 0.33617(9) 0.25508(7) 0.3576(2) 0.0301 1.0000 Uani D . . . . .
O22 O 0.33784(9) 0.21858(6) 0.41404(19) 0.0456 1.0000 Uani . . . . . .
N23 N 0.32902(7) 0.25913(5) 0.21855(19) 0.0286 1.0000 Uani D . . . . .
C24 C 0.32127(8) 0.22031(6) 0.1310(2) 0.0281 1.0000 Uani D . . . . .
C25 C 0.37793(8) 0.19267(6) 0.1135(2) 0.0299 1.0000 Uani D . . . . .
O26 O 0.37344(7) 0.15343(5) 0.0739(2) 0.0441 1.0000 Uani D . . . . .
N27 N 0.42967(7) 0.21260(5) 0.1381(2) 0.0303 1.0000 Uani D . . . . .
C28 C 0.48601(8) 0.18933(7) 0.1234(2) 0.0306 1.0000 Uani D . . . . .
C29 C 0.51410(9) 0.18117(8) 0.2652(2) 0.0359 1.0000 Uani . . . . . .
O30 O 0.55726(8) 0.15054(6) 0.2518(2) 0.0488 1.0000 Uani . . . . . .
C31 C 0.58671(12) 0.13676(10) 0.3797(3) 0.0496 1.0000 Uani . . . . . .
C32 C 0.63692(9) 0.10550(7) 0.3377(3) 0.0502 1.0000 Uani D . . . . .
C33 C 0.69512(10) 0.12010(6) 0.3468(3) 0.0591 1.0000 Uani D . . . . .
C34 C 0.74159(9) 0.09240(9) 0.3050(4) 0.0768 1.0000 Uani D . . . . .
C35 C 0.72939(12) 0.05060(9) 0.2529(4) 0.0856 1.0000 Uani D . . . . .
C36 C 0.67123(14) 0.03588(8) 0.2448(4) 0.0896 1.0000 Uani D . . . . .
C37 C 0.62480(10) 0.06339(8) 0.2881(4) 0.0752 1.0000 Uani D . . . . .
O38 O 0.50080(10) 0.19906(8) 0.3716(2) 0.0589 1.0000 Uani . . . . . .
C39 C 0.52861(9) 0.21529(8) 0.0278(3) 0.0375 1.0000 Uani . . . . . .
C40 C 0.50376(12) 0.22207(10) -0.1181(3) 0.0488 1.0000 Uani . . . . . .
C41 C 0.54430(16) 0.25308(14) -0.1996(4) 0.0715 1.0000 Uani . . . . . .
C42 C 0.4922(3) 0.17955(17) -0.1949(4) 0.0901 1.0000 Uani . . . . . .
C43 C 0.29703(8) 0.23493(7) -0.0103(2) 0.0314 1.0000 Uani . . . . . .
C44 C 0.23119(9) 0.24907(8) -0.0039(2) 0.0344 1.0000 Uani . . . . . .
C45 C 0.21557(11) 0.27639(9) -0.1317(3) 0.0455 1.0000 Uani . . . . . .
C46 C 0.19131(11) 0.20798(10) 0.0055(4) 0.0566 1.0000 Uani . . . . . .
C47 C 0.33388(14) 0.29409(12) 0.5919(3) 0.0557 1.0000 Uani . . . . . .
C48 C 0.39451(17) 0.29330(12) 0.6603(3) 0.0621 1.0000 Uani . . . . . .
C49 C 0.43092(14) 0.32512(10) 0.5703(3) 0.0519 1.0000 Uani . . . . . .
C50 C 0.50874(12) 0.38710(11) 0.0262(3) 0.0546 1.0000 Uani . . . . . .
C51 C 0.49194(17) 0.39076(17) -0.1275(4) 0.0768 1.0000 Uani . . . . . .
C52 C 0.42972(14) 0.41103(12) -0.1270(3) 0.0567 1.0000 Uani . . . . . .
C53 C 0.18475(13) 0.38988(12) 0.0776(4) 0.0643 1.0000 Uani D . . . . .
C54 C 0.16782(14) 0.42731(11) 0.2953(3) 0.0628 1.0000 Uani D . . . . .
C55 C 0.39631(13) 0.49652(9) 0.5445(2) 0.0463 1.0000 Uani . . . . . .
C56 C 0.43200(13) 0.53928(10) 0.5352(3) 0.0518 1.0000 Uani . . . . . .
C57 C 0.44011(12) 0.54703(10) 0.3784(3) 0.0514 1.0000 Uani . . . . . .
C58 C 0.31085(9) 0.57573(6) -0.0018(2) 0.0310 1.0000 Uani . . . . . .
C59 C 0.24393(9) 0.56613(7) -0.0340(2) 0.0321 1.0000 Uani D . . . . .
N60 N 0.20307(9) 0.58787(6) 0.0628(2) 0.0349 1.0000 Uani D . . . . .
C61 C 0.19012(9) 0.57072(6) 0.1878(2) 0.0320 1.0000 Uani D . . . . .
O62 O 0.21208(8) 0.53545(5) 0.2275(2) 0.0437 1.0000 Uani . . . . . .
C63 C 0.14718(10) 0.59660(7) 0.2777(2) 0.0358 1.0000 Uani . . . . . .
C64 C 0.17571(10) 0.61009(7) 0.4179(2) 0.0358 1.0000 Uani D . . . . .
N65 N 0.21114(9) 0.65065(6) 0.4134(2) 0.0406 1.0000 Uani D . . . . .
C66 C 0.27057(10) 0.65012(7) 0.4000(2) 0.0356 1.0000 Uani D . . . . .
O67 O 0.29258(8) 0.69171(6) 0.4172(2) 0.0454 1.0000 Uani . . . . . .
C68 C 0.35547(13) 0.69854(9) 0.4535(3) 0.0485 1.0000 Uani . . . . . .
C69 C 0.37178(18) 0.67046(10) 0.5800(3) 0.0635 1.0000 Uani . . . . . .
C70 C 0.3563(2) 0.74790(10) 0.4908(5) 0.0805 1.0000 Uani . . . . . .
C71 C 0.39552(14) 0.68903(15) 0.3302(4) 0.0747 1.0000 Uani . . . . . .
O72 O 0.30034(8) 0.61731(6) 0.3739(2) 0.0464 1.0000 Uani . . . . . .
C73 C 0.12193(13) 0.61508(12) 0.5148(3) 0.0567 1.0000 Uani . . . . . .
C74 C 0.0815(2) 0.5771(2) 0.4721(5) 0.0958 1.0000 Uani . . . . . .
C75 C 0.09262(12) 0.56824(11) 0.3219(4) 0.0548 1.0000 Uani . . . . . .
C76 C 0.23526(11) 0.58246(9) -0.1831(3) 0.0423 1.0000 Uani . . . . . .
C77 C 0.29367(13) 0.57011(9) -0.2549(3) 0.0471 1.0000 Uani . . . . . .
C78 C 0.34048(12) 0.58183(9) -0.1466(3) 0.0448 1.0000 Uani . . . . . .
O79 O 0.4290(3) 0.07438(16) 0.1755(5) 0.1179 0.783(12) Uani D . P 2 1 .
C11 C 0.13948(18) 0.41964(19) 0.1523(4) 0.0639 0.578(16) Uani D . P 1 2 .
C80 C 0.4597(4) 0.0574(2) 0.0563(7) 0.1312 0.783(12) Uani D . P 2 1 .
C1 C 0.1438(4) 0.3894(3) 0.2050(8) 0.0898 0.376(18) Uani D . P 1 1 .
C7 C 0.24356(11) 0.41184(8) 0.1211(3) 0.0384 1.0000 Uani . . . . . .
H271 H 0.4305(8) 0.2402(6) 0.161(3) 0.0362 1.0000 Uiso D . . . . .
H41 H 0.4061 0.4957 0.2511 0.0424 1.0000 Uiso R . . . . .
H51 H 0.3218 0.5220 0.4479 0.0407 1.0000 Uiso R . . . . .
H91 H 0.2487 0.3944 0.3290 0.0493 1.0000 Uiso R . . . . .
H141 H 0.3918 0.3555 -0.0364 0.0457 1.0000 Uiso R . . . . .
H151 H 0.4460 0.4109 0.1678 0.0417 1.0000 Uiso R . . . . .
H191 H 0.4366 0.2857 0.3936 0.0378 1.0000 Uiso R . . . . .
H201 H 0.3232 0.3227 0.3930 0.0410 1.0000 Uiso R . . . . .
H241 H 0.2917 0.2006 0.1750 0.0332 1.0000 Uiso R . . . . .
H281 H 0.4782 0.1599 0.0836 0.0356 1.0000 Uiso R . . . . .
H311 H 0.6014 0.1639 0.4247 0.0598 1.0000 Uiso R . . . . .
H312 H 0.5582 0.1220 0.4415 0.0606 1.0000 Uiso R . . . . .
H331 H 0.7027 0.1491 0.3810 0.0711 1.0000 Uiso R . . . . .
H341 H 0.7821 0.1023 0.3117 0.0919 1.0000 Uiso R . . . . .
H351 H 0.7611 0.0328 0.2199 0.1023 1.0000 Uiso R . . . . .
H361 H 0.6632 0.0074 0.2087 0.1087 1.0000 Uiso R . . . . .
H371 H 0.5848 0.0538 0.2875 0.0908 1.0000 Uiso R . . . . .
H391 H 0.5361 0.2435 0.0718 0.0445 1.0000 Uiso R . . . . .
H392 H 0.5657 0.1987 0.0228 0.0449 1.0000 Uiso R . . . . .
H401 H 0.4654 0.2371 -0.1097 0.0589 1.0000 Uiso R . . . . .
H412 H 0.5281 0.2571 -0.2931 0.1064 1.0000 Uiso R . . . . .
H413 H 0.5841 0.2401 -0.2062 0.1068 1.0000 Uiso R . . . . .
H411 H 0.5471 0.2819 -0.1543 0.1074 1.0000 Uiso R . . . . .
H421 H 0.4763 0.1860 -0.2858 0.1348 1.0000 Uiso R . . . . .
H422 H 0.5307 0.1647 -0.2041 0.1348 1.0000 Uiso R . . . . .
H423 H 0.4650 0.1606 -0.1428 0.1349 1.0000 Uiso R . . . . .
H431 H 0.3214 0.2591 -0.0423 0.0380 1.0000 Uiso R . . . . .
H432 H 0.2995 0.2102 -0.0773 0.0376 1.0000 Uiso R . . . . .
H441 H 0.2240 0.2671 0.0759 0.0407 1.0000 Uiso R . . . . .
H452 H 0.1745 0.2846 -0.1310 0.0683 1.0000 Uiso R . . . . .
H451 H 0.2386 0.3034 -0.1352 0.0675 1.0000 Uiso R . . . . .
H453 H 0.2226 0.2587 -0.2149 0.0677 1.0000 Uiso R . . . . .
H461 H 0.1500 0.2160 0.0109 0.0850 1.0000 Uiso R . . . . .
H462 H 0.2015 0.1891 0.0840 0.0845 1.0000 Uiso R . . . . .
H463 H 0.1977 0.1904 -0.0797 0.0848 1.0000 Uiso R . . . . .
H471 H 0.3110 0.3193 0.6217 0.0679 1.0000 Uiso R . . . . .
H472 H 0.3138 0.2664 0.6111 0.0675 1.0000 Uiso R . . . . .
H481 H 0.3925 0.3035 0.7565 0.0742 1.0000 Uiso R . . . . .
H482 H 0.4108 0.2637 0.6567 0.0740 1.0000 Uiso R . . . . .
H492 H 0.4735 0.3226 0.5838 0.0615 1.0000 Uiso R . . . . .
H491 H 0.4201 0.3563 0.5849 0.0619 1.0000 Uiso R . . . . .
H502 H 0.5303 0.4137 0.0540 0.0671 1.0000 Uiso R . . . . .
H501 H 0.5325 0.3605 0.0455 0.0663 1.0000 Uiso R . . . . .
H511 H 0.5206 0.4093 -0.1799 0.0937 1.0000 Uiso R . . . . .
H512 H 0.4904 0.3613 -0.1728 0.0936 1.0000 Uiso R . . . . .
H521 H 0.4289 0.4428 -0.1110 0.0678 1.0000 Uiso R . . . . .
H522 H 0.4091 0.4048 -0.2122 0.0679 1.0000 Uiso R . . . . .
H551 H 0.3753 0.4937 0.6313 0.0556 1.0000 Uiso R . . . . .
H552 H 0.4223 0.4716 0.5305 0.0557 1.0000 Uiso R . . . . .
H561 H 0.4090 0.5631 0.5751 0.0615 1.0000 Uiso R . . . . .
H562 H 0.4699 0.5371 0.5835 0.0629 1.0000 Uiso R . . . . .
H572 H 0.4355 0.5789 0.3584 0.0628 1.0000 Uiso R . . . . .
H571 H 0.4798 0.5385 0.3483 0.0630 1.0000 Uiso R . . . . .
H581 H 0.3138 0.6029 0.0516 0.0366 1.0000 Uiso R . . . . .
H591 H 0.2377 0.5344 -0.0263 0.0370 1.0000 Uiso R . . . . .
H631 H 0.1334 0.6235 0.2339 0.0432 1.0000 Uiso R . . . . .
H641 H 0.2006 0.5850 0.4526 0.0426 1.0000 Uiso R . . . . .
H693 H 0.4109 0.6796 0.6140 0.0955 1.0000 Uiso R . . . . .
H692 H 0.3420 0.6751 0.6520 0.0954 1.0000 Uiso R . . . . .
H691 H 0.3739 0.6395 0.5561 0.0952 1.0000 Uiso R . . . . .
H703 H 0.3960 0.7563 0.5182 0.1194 1.0000 Uiso R . . . . .
H701 H 0.3449 0.7652 0.4114 0.1196 1.0000 Uiso R . . . . .
H702 H 0.3295 0.7540 0.5660 0.1195 1.0000 Uiso R . . . . .
H711 H 0.4370 0.6969 0.3474 0.1126 1.0000 Uiso R . . . . .
H712 H 0.3821 0.7050 0.2476 0.1116 1.0000 Uiso R . . . . .
H713 H 0.3942 0.6568 0.3093 0.1114 1.0000 Uiso R . . . . .
H731 H 0.1017 0.6438 0.4964 0.0683 1.0000 Uiso R . . . . .
H732 H 0.1325 0.6131 0.6148 0.0683 1.0000 Uiso R . . . . .
H741 H 0.0401 0.5848 0.4857 0.1152 1.0000 Uiso R . . . . .
H742 H 0.0890 0.5504 0.5264 0.1162 1.0000 Uiso R . . . . .
H751 H 0.0569 0.5752 0.2636 0.0660 1.0000 Uiso R . . . . .
H752 H 0.1024 0.5375 0.3063 0.0667 1.0000 Uiso R . . . . .
H761 H 0.2307 0.6153 -0.1839 0.0510 1.0000 Uiso R . . . . .
H762 H 0.2008 0.5693 -0.2236 0.0515 1.0000 Uiso R . . . . .
H771 H 0.3004 0.5876 -0.3418 0.0557 1.0000 Uiso R . . . . .
H772 H 0.2942 0.5377 -0.2748 0.0568 1.0000 Uiso R . . . . .
H781 H 0.3537 0.6132 -0.1592 0.0544 1.0000 Uiso R . . . . .
H782 H 0.3745 0.5608 -0.1548 0.0546 1.0000 Uiso R . . . . .
H11 H 0.1024 0.3953 0.1789 0.1081 0.376(18) Uiso R . P 1 1 .
H12 H 0.1470 0.3613 0.2554 0.1082 0.376(18) Uiso R . P 1 1 .
H71 H 0.2472 0.4399 0.0740 0.0462 1.0000 Uiso R . . . . .
H601 H 0.1850(11) 0.6115(7) 0.040(2) 0.0410 1.0000 Uiso D . . . . .
H31 H 0.3420(11) 0.5724(7) 0.243(2) 0.0390 1.0000 Uiso D . . . . .
H181 H 0.4082(12) 0.3730(6) 0.343(2) 0.0387 1.0000 Uiso D . . . . .
H81 H 0.2548(10) 0.4844(6) 0.309(3) 0.0474 1.0000 Uiso D . . . . .
H131 H 0.3422(7) 0.4346(6) 0.0257(12) 0.0433 1.0000 Uiso D . . . . .
H231 H 0.3256(12) 0.2854(6) 0.1810(19) 0.0341 1.0000 Uiso D . . . . .
H801 H 0.4678 0.0270 0.0752 0.1992 0.783(12) Uiso R . P 2 1 .
H802 H 0.4967 0.0735 0.0444 0.1990 0.783(12) Uiso R . P 2 1 .
H803 H 0.4339 0.0602 -0.0219 0.1991 0.783(12) Uiso R . P 2 1 .
H651 H 0.1946(8) 0.6756(6) 0.4328(6) 0.0484 1.0000 Uiso D . . . . .
H792 H 0.413(3) 0.0990(13) 0.156(2) 0.1771 0.783(12) Uiso D . P 2 1 .
H111 H 0.1354 0.4478 0.1029 0.0741 0.578(16) Uiso R . P 1 2 .
H112 H 0.1005 0.4060 0.1609 0.0739 0.578(16) Uiso R . P 1 2 .
H541 H 0.1556 0.4557 0.2612 0.0756 0.376(18) Uiso . . P 1 1 .
H542 H 0.1558 0.4244 0.3899 0.0756 0.376(18) Uiso . . P 1 1 .
H543 H 0.1599 0.4569 0.3261 0.0756 0.578(16) Uiso . . P 1 2 .
H544 H 0.1522 0.4068 0.3611 0.0756 0.578(16) Uiso . . P 1 2 .
H531 H 0.1668 0.4061 0.0040 0.0779 0.376(18) Uiso . . P 1 1 .
H532 H 0.1921 0.3600 0.0472 0.0779 0.376(18) Uiso . . P 1 1 .
H533 H 0.1795 0.3904 -0.0208 0.0779 0.578(16) Uiso . . P 1 2 .
H534 H 0.1825 0.3597 0.1092 0.0779 0.578(16) Uiso . . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2490(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C2 . 1.225(2) yes
C2 . N3 . 1.344(3) yes
C2 . C58 . 1.520(3) yes
N3 . C4 . 1.449(3) yes
N3 . H31 . 0.837(17) no
C4 . C5 . 1.556(3) yes
C4 . C57 . 1.548(4) yes
C4 . H41 . 0.970 no
C5 . C6 . 1.516(3) yes
C5 . C55 . 1.530(3) yes
C5 . H51 . 0.962 no
C6 . O7 . 1.238(3) yes
C6 . N8 . 1.325(3) yes
N8 . C9 . 1.455(3) yes
N8 . H81 . 0.858(17) no
C9 . C54 . 1.544(4) yes
C9 . C7 . 1.541(4) yes
C9 . H91 . 0.964 no
C111 . O12 . 1.234(3) yes
C111 . N13 . 1.333(3) yes
C111 . C7 . 1.509(3) yes
N13 . C14 . 1.449(3) yes
N13 . H131 . 0.842(17) no
C14 . C15 . 1.555(3) yes
C14 . C52 . 1.527(4) yes
C14 . H141 . 0.979 no
C15 . C16 . 1.519(3) yes
C15 . C50 . 1.546(4) yes
C15 . H151 . 0.982 no
C16 . O17 . 1.228(3) yes
C16 . N18 . 1.336(3) yes
N18 . C19 . 1.448(3) yes
N18 . H181 . 0.843(17) no
C19 . C20 . 1.567(3) yes
C19 . C49 . 1.525(3) yes
C19 . H191 . 0.993 no
C20 . C21 . 1.514(3) yes
C20 . C47 . 1.545(3) yes
C20 . H201 . 0.966 no
C21 . O22 . 1.222(3) yes
C21 . N23 . 1.349(3) yes
N23 . C24 . 1.447(3) yes
N23 . H231 . 0.868(17) no
C24 . C25 . 1.525(3) yes
C24 . C43 . 1.525(3) yes
C24 . H241 . 0.984 no
C25 . O26 . 1.241(2) yes
C25 . N27 . 1.325(2) yes
N27 . C28 . 1.449(2) yes
N27 . H271 . 0.857(17) no
C28 . C29 . 1.519(3) yes
C28 . C39 . 1.536(3) yes
C28 . H281 . 0.979 no
C29 . O30 . 1.340(3) yes
C29 . O38 . 1.191(3) yes
O30 . C31 . 1.453(3) yes
C31 . C32 . 1.519(3) yes
C31 . H311 . 0.979 no
C31 . H312 . 0.977 no
C32 . C33 . 1.378(2) yes
C32 . C37 . 1.377(2) yes
C33 . C34 . 1.391(2) yes
C33 . H331 . 0.945 no
C34 . C35 . 1.377(2) yes
C34 . H341 . 0.957 no
C35 . C36 . 1.378(2) yes
C35 . H351 . 0.943 no
C36 . C37 . 1.391(2) yes
C36 . H361 . 0.940 no
C37 . H371 . 0.941 no
C39 . C40 . 1.520(4) yes
C39 . H391 . 0.961 no
C39 . H392 . 0.970 no
C40 . C41 . 1.517(4) yes
C40 . C42 . 1.495(5) yes
C40 . H401 . 0.973 no
C41 . H412 . 0.975 no
C41 . H413 . 0.976 no
C41 . H411 . 0.970 no
C42 . H421 . 0.963 no
C42 . H422 . 0.975 no
C42 . H423 . 0.972 no
C43 . C44 . 1.536(3) yes
C43 . H431 . 0.958 no
C43 . H432 . 0.984 no
C44 . C45 . 1.516(3) yes
C44 . C46 . 1.525(3) yes
C44 . H441 . 0.951 no
C45 . H452 . 0.952 no
C45 . H451 . 0.962 no
C45 . H453 . 0.971 no
C46 . H461 . 0.958 no
C46 . H462 . 0.969 no
C46 . H463 . 0.983 no
C47 . C48 . 1.509(5) yes
C47 . H471 . 0.957 no
C47 . H472 . 0.962 no
C48 . C49 . 1.524(4) yes
C48 . H481 . 0.973 no
C48 . H482 . 0.961 no
C49 . H492 . 0.965 no
C49 . H491 . 0.975 no
C50 . C51 . 1.525(5) yes
C50 . H502 . 0.970 no
C50 . H501 . 0.977 no
C51 . C52 . 1.520(5) yes
C51 . H511 . 0.986 no
C51 . H512 . 0.985 no
C52 . H521 . 0.967 no
C52 . H522 . 0.956 no
C53 . C1 . 1.5289(10) yes
C53 . C7 . 1.531(4) yes
C53 . H531 . 0.948 no
C53 . H532 . 0.956 no
C53 . C11 . 1.5294(10) yes
C53 . C7 . 1.531(4) yes
C53 . H533 . 0.952 no
C53 . H534 . 0.955 no
C54 . C1 . 1.5284(10) yes
C54 . H541 . 0.953 no
C54 . H542 . 0.950 no
C54 . C11 . 1.5295(10) yes
C54 . H543 . 0.953 no
C54 . H544 . 0.948 no
C55 . C56 . 1.514(4) yes
C55 . H551 . 0.961 no
C55 . H552 . 0.956 no
C56 . C57 . 1.533(4) yes
C56 . H561 . 0.961 no
C56 . H562 . 0.970 no
C57 . H572 . 0.980 no
C57 . H571 . 0.968 no
C58 . C59 . 1.557(3) yes
C58 . C78 . 1.551(3) yes
C58 . H581 . 0.964 no
C59 . N60 . 1.457(3) yes
C59 . C76 . 1.525(3) yes
C59 . H591 . 0.965 no
N60 . C61 . 1.337(3) yes
N60 . H601 . 0.843(17) no
C61 . O62 . 1.227(3) yes
C61 . C63 . 1.507(3) yes
C63 . C64 . 1.543(3) yes
C63 . C75 . 1.548(3) yes
C63 . H631 . 0.962 no
C64 . N65 . 1.453(3) yes
C64 . C73 . 1.529(3) yes
C64 . H641 . 0.995 no
N65 . C66 . 1.337(3) yes
N65 . H651 . 0.854(17) no
C66 . O67 . 1.352(3) yes
C66 . O72 . 1.215(3) yes
O67 . C68 . 1.465(3) yes
C68 . C69 . 1.522(4) yes
C68 . C70 . 1.524(4) yes
C68 . C71 . 1.512(5) yes
C69 . H693 . 0.974 no
C69 . H692 . 0.970 no
C69 . H691 . 0.957 no
C70 . H703 . 0.961 no
C70 . H701 . 0.957 no
C70 . H702 . 0.957 no
C71 . H711 . 0.973 no
C71 . H712 . 0.973 no
C71 . H713 . 0.988 no
C73 . C74 . 1.511(5) yes
C73 . H731 . 0.988 no
C73 . H732 . 0.990 no
C74 . C75 . 1.486(5) yes
C74 . H741 . 0.964 no
C74 . H742 . 0.973 no
C75 . H751 . 0.997 no
C75 . H752 . 0.960 no
C76 . C77 . 1.524(4) yes
C76 . H761 . 0.990 no
C76 . H762 . 0.949 no
C77 . C78 . 1.518(4) yes
C77 . H771 . 0.996 no
C77 . H772 . 0.990 no
C78 . H781 . 0.994 no
C78 . H782 . 0.993 no
O79 . C80 . 1.4286(10) yes
O79 . H792 . 0.839(19) no
C11 . H111 . 0.973 no
C11 . H112 . 0.968 no
C80 . H801 . 0.948 no
C80 . H802 . 0.965 no
C80 . H803 . 0.950 no
C1 . H11 . 0.977 no
C1 . H12 . 0.974 no
C7 . H71 . 0.958 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
O1 . C2 . N3 . 123.56(19) yes
O1 . C2 . C58 . 121.28(19) yes
N3 . C2 . C58 . 115.10(17) yes
C2 . N3 . C4 . 125.43(17) yes
C2 . N3 . H31 . 116.6(12) no
C4 . N3 . H31 . 117.6(12) no
N3 . C4 . C5 . 113.68(17) yes
N3 . C4 . C57 . 110.97(19) yes
C5 . C4 . C57 . 105.1(2) yes
N3 . C4 . H41 . 108.4 no
C5 . C4 . H41 . 107.2 no
C57 . C4 . H41 . 111.5 no
C4 . C5 . C6 . 112.41(18) yes
C4 . C5 . C55 . 103.2(2) yes
C6 . C5 . C55 . 113.59(19) yes
C4 . C5 . H51 . 107.3 no
C6 . C5 . H51 . 111.0 no
C55 . C5 . H51 . 109.0 no
C5 . C6 . O7 . 121.5(2) yes
C5 . C6 . N8 . 115.87(18) yes
O7 . C6 . N8 . 122.7(2) yes
C6 . N8 . C9 . 124.26(19) yes
C6 . N8 . H81 . 119.1(12) no
C9 . N8 . H81 . 116.1(12) no
N8 . C9 . C54 . 111.9(2) yes
N8 . C9 . C7 . 113.1(2) yes
C54 . C9 . C7 . 103.7(2) yes
N8 . C9 . H91 . 108.5 no
C54 . C9 . H91 . 110.6 no
C7 . C9 . H91 . 108.9 no
O12 . C111 . N13 . 122.3(2) yes
O12 . C111 . C7 . 121.4(2) yes
N13 . C111 . C7 . 116.25(18) yes
C111 . N13 . C14 . 124.02(18) yes
C111 . N13 . H131 . 119.0(12) no
C14 . N13 . H131 . 117.0(12) no
N13 . C14 . C15 . 114.97(19) yes
N13 . C14 . C52 . 111.79(19) yes
C15 . C14 . C52 . 104.1(2) yes
N13 . C14 . H141 . 108.5 no
C15 . C14 . H141 . 108.4 no
C52 . C14 . H141 . 108.8 no
C14 . C15 . C16 . 111.39(17) yes
C14 . C15 . C50 . 104.4(2) yes
C16 . C15 . C50 . 112.4(2) yes
C14 . C15 . H151 . 109.5 no
C16 . C15 . H151 . 110.1 no
C50 . C15 . H151 . 108.8 no
C15 . C16 . O17 . 120.9(2) yes
C15 . C16 . N18 . 115.29(18) yes
O17 . C16 . N18 . 123.8(2) yes
C16 . N18 . C19 . 124.31(17) yes
C16 . N18 . H181 . 117.0(12) no
C19 . N18 . H181 . 117.0(12) no
N18 . C19 . C20 . 113.38(17) yes
N18 . C19 . C49 . 111.98(18) yes
C20 . C19 . C49 . 104.47(19) yes
N18 . C19 . H191 . 109.3 no
C20 . C19 . H191 . 108.6 no
C49 . C19 . H191 . 108.9 no
C19 . C20 . C21 . 109.10(16) yes
C19 . C20 . C47 . 105.1(2) yes
C21 . C20 . C47 . 111.9(2) yes
C19 . C20 . H201 . 106.4 no
C21 . C20 . H201 . 112.0 no
C47 . C20 . H201 . 112.0 no
C20 . C21 . O22 . 123.7(2) yes
C20 . C21 . N23 . 114.67(18) yes
O22 . C21 . N23 . 121.5(2) yes
C21 . N23 . C24 . 121.06(17) yes
C21 . N23 . H231 . 120.2(11) no
C24 . N23 . H231 . 118.5(11) no
N23 . C24 . C25 . 113.68(16) yes
N23 . C24 . C43 . 109.11(15) yes
C25 . C24 . C43 . 110.80(17) yes
N23 . C24 . H241 . 108.4 no
C25 . C24 . H241 . 106.3 no
C43 . C24 . H241 . 108.4 no
C24 . C25 . O26 . 118.79(17) yes
C24 . C25 . N27 . 117.57(16) yes
O26 . C25 . N27 . 123.61(18) yes
C25 . N27 . C28 . 121.79(16) yes
C25 . N27 . H271 . 120.1(11) no
C28 . N27 . H271 . 118.1(11) no
N27 . C28 . C29 . 110.56(18) yes
N27 . C28 . C39 . 110.79(17) yes
C29 . C28 . C39 . 111.06(16) yes
N27 . C28 . H281 . 108.5 no
C29 . C28 . H281 . 106.2 no
C39 . C28 . H281 . 109.6 no
C28 . C29 . O30 . 108.87(18) yes
C28 . C29 . O38 . 126.3(2) yes
O30 . C29 . O38 . 124.9(2) yes
C29 . O30 . C31 . 116.2(2) yes
O30 . C31 . C32 . 106.7(2) yes
O30 . C31 . H311 . 106.8 no
C32 . C31 . H311 . 112.4 no
O30 . C31 . H312 . 110.2 no
C32 . C31 . H312 . 111.5 no
H311 . C31 . H312 . 109.2 no
C31 . C32 . C33 . 119.19(17) yes
C31 . C32 . C37 . 120.80(17) yes
C33 . C32 . C37 . 119.997(5) yes
C32 . C33 . C34 . 119.998(5) yes
C32 . C33 . H331 . 119.0 no
C34 . C33 . H331 . 121.0 no
C33 . C34 . C35 . 119.997(6) yes
C33 . C34 . H341 . 120.3 no
C35 . C34 . H341 . 119.8 no
C34 . C35 . C36 . 119.997(5) yes
C34 . C35 . H351 . 119.3 no
C36 . C35 . H351 . 120.7 no
C35 . C36 . C37 . 119.997(5) yes
C35 . C36 . H361 . 119.6 no
C37 . C36 . H361 . 120.4 no
C36 . C37 . C32 . 119.997(6) yes
C36 . C37 . H371 . 122.0 no
C32 . C37 . H371 . 118.0 no
C28 . C39 . C40 . 112.97(18) yes
C28 . C39 . H391 . 107.0 no
C40 . C39 . H391 . 110.5 no
C28 . C39 . H392 . 107.6 no
C40 . C39 . H392 . 109.7 no
H391 . C39 . H392 . 108.8 no
C39 . C40 . C41 . 109.7(2) yes
C39 . C40 . C42 . 113.8(3) yes
C41 . C40 . C42 . 111.9(3) yes
C39 . C40 . H401 . 108.0 no
C41 . C40 . H401 . 106.7 no
C42 . C40 . H401 . 106.4 no
C40 . C41 . H412 . 109.2 no
C40 . C41 . H413 . 109.6 no
H412 . C41 . H413 . 109.3 no
C40 . C41 . H411 . 110.7 no
H412 . C41 . H411 . 109.0 no
H413 . C41 . H411 . 109.0 no
C40 . C42 . H421 . 109.8 no
C40 . C42 . H422 . 106.4 no
H421 . C42 . H422 . 109.8 no
C40 . C42 . H423 . 110.7 no
H421 . C42 . H423 . 110.5 no
H422 . C42 . H423 . 109.5 no
C24 . C43 . C44 . 112.70(17) yes
C24 . C43 . H431 . 107.4 no
C44 . C43 . H431 . 110.5 no
C24 . C43 . H432 . 110.1 no
C44 . C43 . H432 . 106.7 no
H431 . C43 . H432 . 109.3 no
C43 . C44 . C45 . 109.78(19) yes
C43 . C44 . C46 . 109.99(19) yes
C45 . C44 . C46 . 110.5(2) yes
C43 . C44 . H441 . 110.5 no
C45 . C44 . H441 . 107.8 no
C46 . C44 . H441 . 108.3 no
C44 . C45 . H452 . 110.9 no
C44 . C45 . H451 . 111.1 no
H452 . C45 . H451 . 107.5 no
C44 . C45 . H453 . 109.4 no
H452 . C45 . H453 . 107.7 no
H451 . C45 . H453 . 110.1 no
C44 . C46 . H461 . 111.4 no
C44 . C46 . H462 . 112.3 no
H461 . C46 . H462 . 109.4 no
C44 . C46 . H463 . 107.4 no
H461 . C46 . H463 . 108.7 no
H462 . C46 . H463 . 107.4 no
C20 . C47 . C48 . 105.8(2) yes
C20 . C47 . H471 . 108.4 no
C48 . C47 . H471 . 111.3 no
C20 . C47 . H472 . 110.2 no
C48 . C47 . H472 . 108.9 no
H471 . C47 . H472 . 112.1 no
C47 . C48 . C49 . 103.0(2) yes
C47 . C48 . H481 . 111.4 no
C49 . C48 . H481 . 111.5 no
C47 . C48 . H482 . 109.9 no
C49 . C48 . H482 . 110.8 no
H481 . C48 . H482 . 110.0 no
C19 . C49 . C48 . 103.3(2) yes
C19 . C49 . H492 . 111.3 no
C48 . C49 . H492 . 113.8 no
C19 . C49 . H491 . 108.2 no
C48 . C49 . H491 . 112.7 no
H492 . C49 . H491 . 107.4 no
C15 . C50 . C51 . 106.3(2) yes
C15 . C50 . H502 . 109.3 no
C51 . C50 . H502 . 109.3 no
C15 . C50 . H501 . 109.2 no
C51 . C50 . H501 . 112.1 no
H502 . C50 . H501 . 110.4 no
C50 . C51 . C52 . 104.6(3) yes
C50 . C51 . H511 . 111.9 no
C52 . C51 . H511 . 111.8 no
C50 . C51 . H512 . 111.8 no
C52 . C51 . H512 . 109.1 no
H511 . C51 . H512 . 107.6 no
C14 . C52 . C51 . 101.6(2) yes
C14 . C52 . H521 . 110.9 no
C51 . C52 . H521 . 114.3 no
C14 . C52 . H522 . 110.1 no
C51 . C52 . H522 . 111.2 no
H521 . C52 . H522 . 108.6 no
C1 . C53 . C7 . 107.6(3) yes
C1 . C53 . H531 . 110.2 no
C7 . C53 . H531 . 110.3 no
C1 . C53 . H532 . 109.8 no
C7 . C53 . H532 . 109.8 no
H531 . C53 . H532 . 109.1 no
C11 . C53 . C7 . 101.0(3) yes
C11 . C53 . H533 . 111.9 no
C7 . C53 . H533 . 111.7 no
C11 . C53 . H534 . 111.7 no
C7 . C53 . H534 . 111.4 no
H533 . C53 . H534 . 108.9 no
C9 . C54 . C1 . 100.8(4) yes
C9 . C54 . H541 . 111.6 no
C1 . C54 . H541 . 111.6 no
C9 . C54 . H542 . 111.6 no
C1 . C54 . H542 . 111.9 no
H541 . C54 . H542 . 109.2 no
C9 . C54 . C11 . 107.1(3) yes
C9 . C54 . H543 . 110.0 no
C11 . C54 . H543 . 109.9 no
C9 . C54 . H544 . 110.2 no
C11 . C54 . H544 . 110.3 no
H543 . C54 . H544 . 109.3 no
C5 . C55 . C56 . 103.7(2) yes
C5 . C55 . H551 . 110.0 no
C56 . C55 . H551 . 112.6 no
C5 . C55 . H552 . 110.4 no
C56 . C55 . H552 . 109.4 no
H551 . C55 . H552 . 110.5 no
C55 . C56 . C57 . 104.4(2) yes
C55 . C56 . H561 . 108.9 no
C57 . C56 . H561 . 110.0 no
C55 . C56 . H562 . 112.1 no
C57 . C56 . H562 . 112.1 no
H561 . C56 . H562 . 109.2 no
C56 . C57 . C4 . 106.6(2) yes
C56 . C57 . H572 . 109.1 no
C4 . C57 . H572 . 109.6 no
C56 . C57 . H571 . 111.2 no
C4 . C57 . H571 . 113.1 no
H572 . C57 . H571 . 107.2 no
C2 . C58 . C59 . 113.13(16) yes
C2 . C58 . C78 . 110.83(17) yes
C59 . C58 . C78 . 104.84(18) yes
C2 . C58 . H581 . 108.6 no
C59 . C58 . H581 . 109.1 no
C78 . C58 . H581 . 110.3 no
C58 . C59 . N60 . 113.29(17) yes
C58 . C59 . C76 . 104.44(18) yes
N60 . C59 . C76 . 111.96(17) yes
C58 . C59 . H591 . 107.8 no
N60 . C59 . H591 . 107.6 no
C76 . C59 . H591 . 111.7 no
C59 . N60 . C61 . 122.37(17) yes
C59 . N60 . H601 . 120.9(12) no
C61 . N60 . H601 . 116.7(12) no
N60 . C61 . O62 . 121.6(2) yes
N60 . C61 . C63 . 116.98(18) yes
O62 . C61 . C63 . 121.4(2) yes
C61 . C63 . C64 . 111.70(17) yes
C61 . C63 . C75 . 112.2(2) yes
C64 . C63 . C75 . 103.4(2) yes
C61 . C63 . H631 . 112.8 no
C64 . C63 . H631 . 107.1 no
C75 . C63 . H631 . 109.1 no
C63 . C64 . N65 . 114.84(19) yes
C63 . C64 . C73 . 103.27(19) yes
N65 . C64 . C73 . 111.5(2) yes
C63 . C64 . H641 . 109.0 no
N65 . C64 . H641 . 109.7 no
C73 . C64 . H641 . 108.2 no
C64 . N65 . C66 . 122.44(19) yes
C64 . N65 . H651 . 119.3(12) no
C66 . N65 . H651 . 117.5(12) no
N65 . C66 . O67 . 109.90(18) yes
N65 . C66 . O72 . 125.2(2) yes
O67 . C66 . O72 . 124.9(2) yes
C66 . O67 . C68 . 120.58(19) yes
O67 . C68 . C69 . 110.1(2) yes
O67 . C68 . C70 . 101.7(3) yes
C69 . C68 . C70 . 110.4(3) yes
O67 . C68 . C71 . 111.0(2) yes
C69 . C68 . C71 . 112.2(3) yes
C70 . C68 . C71 . 111.1(3) yes
C68 . C69 . H693 . 109.1 no
C68 . C69 . H692 . 108.9 no
H693 . C69 . H692 . 109.9 no
C68 . C69 . H691 . 111.0 no
H693 . C69 . H691 . 108.0 no
H692 . C69 . H691 . 110.1 no
C68 . C70 . H703 . 109.4 no
C68 . C70 . H701 . 109.8 no
H703 . C70 . H701 . 108.8 no
C68 . C70 . H702 . 110.8 no
H703 . C70 . H702 . 108.9 no
H701 . C70 . H702 . 109.2 no
C68 . C71 . H711 . 112.9 no
C68 . C71 . H712 . 111.2 no
H711 . C71 . H712 . 108.4 no
C68 . C71 . H713 . 109.0 no
H711 . C71 . H713 . 107.4 no
H712 . C71 . H713 . 107.9 no
C64 . C73 . C74 . 103.5(3) yes
C64 . C73 . H731 . 109.7 no
C74 . C73 . H731 . 109.4 no
C64 . C73 . H732 . 113.3 no
C74 . C73 . H732 . 111.2 no
H731 . C73 . H732 . 109.6 no
C73 . C74 . C75 . 107.3(3) yes
C73 . C74 . H741 . 111.2 no
C75 . C74 . H741 . 109.6 no
C73 . C74 . H742 . 111.9 no
C75 . C74 . H742 . 110.0 no
H741 . C74 . H742 . 106.8 no
C63 . C75 . C74 . 107.4(3) yes
C63 . C75 . H751 . 111.4 no
C74 . C75 . H751 . 111.8 no
C63 . C75 . H752 . 107.8 no
C74 . C75 . H752 . 111.2 no
H751 . C75 . H752 . 107.3 no
C59 . C76 . C77 . 103.69(19) yes
C59 . C76 . H761 . 109.9 no
C77 . C76 . H761 . 109.1 no
C59 . C76 . H762 . 110.8 no
C77 . C76 . H762 . 114.3 no
H761 . C76 . H762 . 109.0 no
C76 . C77 . C78 . 103.1(2) yes
C76 . C77 . H771 . 112.3 no
C78 . C77 . H771 . 110.3 no
C76 . C77 . H772 . 109.6 no
C78 . C77 . H772 . 110.6 no
H771 . C77 . H772 . 110.7 no
C58 . C78 . C77 . 106.9(2) yes
C58 . C78 . H781 . 110.4 no
C77 . C78 . H781 . 110.0 no
C58 . C78 . H782 . 108.9 no
C77 . C78 . H782 . 109.2 no
H781 . C78 . H782 . 111.3 no
C80 . O79 . H792 . 109.400(3) no
C54 . C11 . C53 . 103.5(3) yes
C54 . C11 . H111 . 110.2 no
C53 . C11 . H111 . 109.9 no
C54 . C11 . H112 . 111.2 no
C53 . C11 . H112 . 113.0 no
H111 . C11 . H112 . 108.9 no
O79 . C80 . H801 . 106.4 no
O79 . C80 . H802 . 109.3 no
H801 . C80 . H802 . 109.9 no
O79 . C80 . H803 . 107.9 no
H801 . C80 . H803 . 110.6 no
H802 . C80 . H803 . 112.5 no
C53 . C1 . C54 . 103.6(3) yes
C53 . C1 . H11 . 111.3 no
C54 . C1 . H11 . 110.3 no
C53 . C1 . H12 . 111.1 no
C54 . C1 . H12 . 109.6 no
H11 . C1 . H12 . 110.8 no
C9 . C7 . C53 . 103.9(2) yes
C9 . C7 . C111 . 113.24(19) yes
C53 . C7 . C111 . 113.9(2) yes
C9 . C7 . H71 . 109.0 no
C53 . C7 . H71 . 108.8 no
C111 . C7 . H71 . 107.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N27 . H271 . O17 . 155(2) 0.857 2.081 2.880(4) yes
N60 . H601 . O26 4_555 158(3) 0.843 2.121 2.920(4) yes
N3 . H31 . O72 . 162(2) 0.837 2.063 2.872(4) yes
N18 . H181 . O7 . 162(2) 0.843 2.015 2.830(4) yes
N8 . H81 . O62 . 166(2) 0.858 1.967 2.808(4) yes
N13 . H131 . O1 . 168.1(12) 0.842 2.047 2.876(4) yes
N23 . H231 . O12 . 168(3) 0.868 1.987 2.842(4) yes
N65 . H651 . O22 4_556 147.6(6) 0.854 2.087 2.845(4) yes
O79 . H792 . O26 . 170(4) 0.839 2.021 2.850(4) yes


# start Validation Reply Form
_vrf_PLAT910_modeled             
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         14 Report
RESPONSE: .Collection Strategy Limitations.
;
# end Validation Reply Form


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
