# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_modd217
_database_code_depnum_ccdc_archive 'CCDC 1456439'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;

_audit_creation_date             2012-02-28T10:49:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C52 H60 N4 O4'
_chemical_formula_moiety         'C52 H60 N4 O4'
_chemical_formula_weight         805.04

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_cell_length_a                   14.6327(2)
_cell_length_b                   16.7338(2)
_cell_length_c                   37.5113(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.8360(10)
_cell_angle_gamma                90
_cell_volume                     9164.46(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36102
_cell_measurement_theta_min      3.6993
_cell_measurement_theta_max      38.6059

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.32
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3456
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_absorpt_correction_T_min  0.97236
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0410990399
_diffrn_orient_matrix_ub_12      0.0039899189
_diffrn_orient_matrix_ub_13      -0.0089157317
_diffrn_orient_matrix_ub_21      0.0131191712
_diffrn_orient_matrix_ub_22      -0.0394218374
_diffrn_orient_matrix_ub_23      0.0053397235
_diffrn_orient_matrix_ub_31      -0.0226017354
_diffrn_orient_matrix_ub_32      -0.0154721277
_diffrn_orient_matrix_ub_33      -0.0158716428
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_number            95516
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         3.7
_diffrn_reflns_theta_max         38
_diffrn_reflns_theta_full        38
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             24922
_reflns_number_gt                16682
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

One tertiary butyl group was modelled as being disordered with site
occupancies refined to 0.880(2) and its complement. Atoms of the minor
component were refined with isotropic displacement parameters and with
geometries restrained to ideal values.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0903P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         24922
_refine_ls_number_parameters     569
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.141
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O 0.29812(3) 0.32340(3) 0.674092(12) 0.01757(9) Uani 1 1 d . . .
C11 C 0.36675(4) 0.34125(4) 0.651099(15) 0.01380(10) Uani 1 1 d . . .
C111 C 0.30629(6) 0.24658(5) 0.690011(19) 0.02474(15) Uani 1 1 d . . .
H11A H 0.27 0.2451 0.7113 0.03 Uiso 1 1 calc R . .
H11B H 0.3712 0.2369 0.698 0.03 Uiso 1 1 calc R . .
C112 C 0.27438(7) 0.18247(5) 0.66514(2) 0.03191(18) Uani 1 1 d . . .
N112 N 0.24766(7) 0.13321(5) 0.64601(2) 0.0480(2) Uani 1 1 d . . .
C12 C 0.34944(4) 0.33093(4) 0.614372(15) 0.01402(10) Uani 1 1 d . . .
C13 C 0.41892(4) 0.34891(4) 0.592140(16) 0.01567(11) Uani 1 1 d . . .
H13 H 0.408 0.3413 0.5671 0.019 Uiso 1 1 calc R . .
C14 C 0.50429(4) 0.37782(4) 0.605249(16) 0.01506(11) Uani 1 1 d . . .
C141 C 0.57854(5) 0.39467(4) 0.579351(17) 0.01902(12) Uani 1 1 d . . .
C142 C 0.60901(6) 0.31489(5) 0.56360(2) 0.03235(18) Uani 1 1 d . . .
H14A H 0.6544 0.3251 0.5461 0.049 Uiso 1 1 calc R . .
H14B H 0.5558 0.2877 0.5519 0.049 Uiso 1 1 calc R . .
H14C H 0.6362 0.281 0.5828 0.049 Uiso 1 1 calc R . .
C143 C 0.53969(7) 0.44825(5) 0.54862(2) 0.03131(18) Uani 1 1 d . . .
H14D H 0.5168 0.4981 0.5584 0.047 Uiso 1 1 calc R . .
H14E H 0.4894 0.4204 0.5352 0.047 Uiso 1 1 calc R . .
H14F H 0.5881 0.4604 0.5326 0.047 Uiso 1 1 calc R . .
C144 C 0.66216(6) 0.43599(7) 0.59769(2) 0.0357(2) Uani 1 1 d . . .
H14G H 0.6438 0.4875 0.6074 0.054 Uiso 1 1 calc R . .
H14H H 0.7082 0.4448 0.5803 0.054 Uiso 1 1 calc R . .
H14I H 0.6882 0.4022 0.6171 0.054 Uiso 1 1 calc R . .
C15 C 0.51689(4) 0.39090(4) 0.642091(15) 0.01491(11) Uani 1 1 d . . .
H15 H 0.5737 0.412 0.6516 0.018 Uiso 1 1 calc R . .
C16 C 0.44909(4) 0.37409(4) 0.665335(15) 0.01347(10) Uani 1 1 d . . .
C1 C 0.46243(4) 0.39497(4) 0.704751(15) 0.01444(10) Uani 1 1 d . . .
H1A H 0.4554 0.3459 0.7191 0.017 Uiso 1 1 calc R . .
H1B H 0.5256 0.4151 0.7099 0.017 Uiso 1 1 calc R . .
O21 O 0.20414(3) 0.45985(3) 0.626068(11) 0.01765(9) Uani 1 1 d . . .
C21 C 0.18830(4) 0.44576(4) 0.589538(15) 0.01385(10) Uani 1 1 d . . .
C211 C 0.14014(5) 0.42823(5) 0.648686(18) 0.02462(15) Uani 1 1 d . . .
H21A H 0.1634 0.436 0.6738 0.03 Uiso 1 1 calc R . .
H21B H 0.1343 0.37 0.6444 0.03 Uiso 1 1 calc R . .
C212 C 0.04879(6) 0.46551(5) 0.643276(19) 0.02660(15) Uani 1 1 d . . .
N212 N -0.02286(5) 0.49314(5) 0.63925(2) 0.03627(18) Uani 1 1 d . . .
C22 C 0.15615(4) 0.50877(4) 0.567753(15) 0.01403(10) Uani 1 1 d . A .
C23 C 0.14614(4) 0.49621(4) 0.530785(15) 0.01452(10) Uani 1 1 d . . .
H23 H 0.1238 0.5386 0.5158 0.017 Uiso 1 1 calc R . .
C24 C 0.16785(4) 0.42340(4) 0.515252(15) 0.01367(10) Uani 1 1 d . . .
C241 C 0.15968(4) 0.40896(4) 0.474868(15) 0.01590(11) Uani 1 1 d . . .
C242 C 0.12022(6) 0.48152(5) 0.454058(17) 0.02294(14) Uani 1 1 d . . .
H24A H 0.0588 0.4933 0.4616 0.034 Uiso 1 1 calc R . .
H24B H 0.1166 0.4697 0.4284 0.034 Uiso 1 1 calc R . .
H24C H 0.1601 0.5279 0.4589 0.034 Uiso 1 1 calc R . .
C243 C 0.25520(5) 0.39091(4) 0.462205(18) 0.02112(13) Uani 1 1 d . . .
H24D H 0.2967 0.4353 0.4688 0.032 Uiso 1 1 calc R . .
H24E H 0.2511 0.3843 0.4362 0.032 Uiso 1 1 calc R . .
H24F H 0.2788 0.3416 0.4735 0.032 Uiso 1 1 calc R . .
C244 C 0.09633(5) 0.33700(5) 0.466382(18) 0.02215(13) Uani 1 1 d . . .
H24G H 0.122 0.2894 0.4785 0.033 Uiso 1 1 calc R . .
H24H H 0.0911 0.3278 0.4405 0.033 Uiso 1 1 calc R . .
H24I H 0.0355 0.348 0.4747 0.033 Uiso 1 1 calc R . .
C25 C 0.20110(4) 0.36246(4) 0.538133(15) 0.01445(10) Uani 1 1 d . . .
H25 H 0.2164 0.3125 0.5281 0.017 Uiso 1 1 calc R . .
C26 C 0.21267(4) 0.37227(4) 0.575065(15) 0.01372(10) Uani 1 1 d . . .
C2 C 0.25576(4) 0.30628(4) 0.598153(16) 0.01564(11) Uani 1 1 d . . .
H2A H 0.262 0.2576 0.5835 0.019 Uiso 1 1 calc R . .
H2B H 0.2154 0.2934 0.6175 0.019 Uiso 1 1 calc R . .
O31 O 0.15792(3) 0.61503(3) 0.659441(12) 0.01780(9) Uani 1 1 d . . .
C311 C 0.08335(5) 0.66941(5) 0.661231(19) 0.02318(14) Uani 1 1 d . . .
H31A H 0.0247 0.6399 0.6582 0.028 Uiso 1 1 calc R . .
H31B H 0.0849 0.709 0.6417 0.028 Uiso 1 1 calc R . .
C312 C 0.08938(5) 0.71090(5) 0.696002(19) 0.02517(15) Uani 1 1 d . . .
N312 N 0.09644(6) 0.74063(5) 0.72342(2) 0.03969(19) Uani 1 1 d . . .
C31 C 0.22765(4) 0.64129(4) 0.638301(16) 0.01483(11) Uani 1 1 d . . .
C32 C 0.30792(4) 0.67345(4) 0.655046(16) 0.01561(11) Uani 1 1 d . . .
C33 C 0.37486(5) 0.70061(4) 0.633486(18) 0.01854(12) Uani 1 1 d . . .
H33 H 0.4284 0.7247 0.6445 0.022 Uiso 1 1 calc R . .
C34 C 0.36677(5) 0.69397(4) 0.596265(18) 0.01948(12) Uani 1 1 d . A .
C341 C 0.44301(6) 0.72642(5) 0.57418(2) 0.02789(16) Uani 1 1 d D . .
C342 C 0.53668(7) 0.69178(7) 0.58864(3) 0.0346(2) Uani 0.8796(17) 1 d P A 1
H34A H 0.5333 0.6333 0.589 0.052 Uiso 0.8796(17) 1 calc PR A 1
H34B H 0.5514 0.7115 0.6129 0.052 Uiso 0.8796(17) 1 calc PR A 1
H34C H 0.5844 0.7086 0.5731 0.052 Uiso 0.8796(17) 1 calc PR A 1
C343 C 0.44764(9) 0.81689(6) 0.57867(4) 0.0470(3) Uani 0.8796(17) 1 d P A 1
H34D H 0.4974 0.8382 0.5652 0.07 Uiso 0.8796(17) 1 calc PR A 1
H34E H 0.459 0.83 0.604 0.07 Uiso 0.8796(17) 1 calc PR A 1
H34F H 0.3894 0.8406 0.5696 0.07 Uiso 0.8796(17) 1 calc PR A 1
C344 C 0.43104(9) 0.70227(10) 0.53531(3) 0.0524(4) Uani 0.8796(17) 1 d P A 1
H34G H 0.3763 0.7281 0.5241 0.079 Uiso 0.8796(17) 1 calc PR A 1
H34H H 0.4242 0.6441 0.5336 0.079 Uiso 0.8796(17) 1 calc PR A 1
H34I H 0.4849 0.7189 0.523 0.079 Uiso 0.8796(17) 1 calc PR A 1
C345 C 0.3844(6) 0.7704(6) 0.5405(2) 0.062(3) Uiso 0.1204(17) 1 d PD A 2
H34J H 0.3537 0.8179 0.5492 0.093 Uiso 0.1204(17) 1 calc PR A 2
H34K H 0.3385 0.7332 0.53 0.093 Uiso 0.1204(17) 1 calc PR A 2
H34L H 0.4262 0.7862 0.5224 0.093 Uiso 0.1204(17) 1 calc PR A 2
C346 C 0.4978(9) 0.6643(6) 0.5564(4) 0.080(8) Uiso 0.1204(17) 1 d PD A 2
H34M H 0.5311 0.6892 0.5375 0.12 Uiso 0.1204(17) 1 calc PR A 2
H34N H 0.4566 0.6231 0.546 0.12 Uiso 0.1204(17) 1 calc PR A 2
H34O H 0.5416 0.6399 0.5741 0.12 Uiso 0.1204(17) 1 calc PR A 2
C347 C 0.4999(10) 0.7916(7) 0.5916(4) 0.082(10) Uiso 0.1204(17) 1 d PD A 2
H34P H 0.5568 0.7974 0.5795 0.123 Uiso 0.1204(17) 1 calc PR A 2
H34Q H 0.5145 0.7782 0.6168 0.123 Uiso 0.1204(17) 1 calc PR A 2
H34R H 0.4657 0.842 0.59 0.123 Uiso 0.1204(17) 1 calc PR A 2
C35 C 0.28810(5) 0.65730(4) 0.580935(17) 0.01820(12) Uani 1 1 d . . .
H35 H 0.2821 0.6502 0.5558 0.022 Uiso 1 1 calc R A .
C36 C 0.21773(4) 0.63059(4) 0.601419(16) 0.01549(11) Uani 1 1 d . A .
C3 C 0.13443(4) 0.59007(4) 0.583144(16) 0.01686(11) Uani 1 1 d . . .
H3A H 0.1086 0.6249 0.5637 0.02 Uiso 1 1 calc R A .
H3B H 0.0872 0.5835 0.6006 0.02 Uiso 1 1 calc R . .
O41 O 0.46108(3) 0.55857(3) 0.679793(12) 0.01610(9) Uani 1 1 d . . .
C411 C 0.55007(5) 0.57478(5) 0.69543(2) 0.02208(13) Uani 1 1 d . . .
H41A H 0.5962 0.5532 0.6799 0.026 Uiso 1 1 calc R . .
H41B H 0.5582 0.5474 0.7188 0.026 Uiso 1 1 calc R . .
C412 C 0.56548(6) 0.66070(6) 0.70055(3) 0.03345(19) Uani 1 1 d . . .
N412 N 0.57778(7) 0.72781(6) 0.70350(4) 0.0666(3) Uani 1 1 d . . .
C41 C 0.39596(4) 0.53616(4) 0.703411(15) 0.01319(10) Uani 1 1 d . . .
C42 C 0.39511(4) 0.45746(4) 0.716186(15) 0.01308(10) Uani 1 1 d . . .
C43 C 0.32728(4) 0.43592(4) 0.738721(15) 0.01484(11) Uani 1 1 d . . .
H43 H 0.3272 0.3831 0.748 0.018 Uiso 1 1 calc R . .
C44 C 0.25913(4) 0.48937(4) 0.748161(15) 0.01540(11) Uani 1 1 d . . .
C441 C 0.18416(5) 0.46043(4) 0.771821(17) 0.01904(12) Uani 1 1 d . . .
C442 C 0.11324(5) 0.52577(5) 0.77734(2) 0.02677(16) Uani 1 1 d . . .
H44A H 0.143 0.571 0.79 0.04 Uiso 1 1 calc R . .
H44B H 0.0649 0.5044 0.7915 0.04 Uiso 1 1 calc R . .
H44C H 0.0864 0.5437 0.7541 0.04 Uiso 1 1 calc R . .
C443 C 0.22734(5) 0.43428(5) 0.808472(19) 0.02676(16) Uani 1 1 d . . .
H44D H 0.2727 0.3922 0.8052 0.04 Uiso 1 1 calc R . .
H44E H 0.1795 0.4138 0.8231 0.04 Uiso 1 1 calc R . .
H44F H 0.2574 0.4802 0.8205 0.04 Uiso 1 1 calc R . .
C444 C 0.13411(5) 0.38833(5) 0.75403(2) 0.02838(16) Uani 1 1 d . . .
H44G H 0.1044 0.4047 0.731 0.043 Uiso 1 1 calc R . .
H44H H 0.0878 0.3687 0.7696 0.043 Uiso 1 1 calc R . .
H44I H 0.1784 0.3457 0.7502 0.043 Uiso 1 1 calc R . .
C45 C 0.26164(4) 0.56657(4) 0.734149(16) 0.01637(11) Uani 1 1 d . . .
H45 H 0.2162 0.6038 0.7402 0.02 Uiso 1 1 calc R . .
C46 C 0.32857(4) 0.59127(4) 0.711553(15) 0.01441(10) Uani 1 1 d . . .
C4 C 0.32445(5) 0.67470(4) 0.695445(16) 0.01700(11) Uani 1 1 d . . .
H4A H 0.2747 0.7052 0.7058 0.02 Uiso 1 1 calc R . .
H4B H 0.3828 0.7027 0.7019 0.02 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O11 C11 1.3990(8) . ?
O11 C111 1.4192(9) . ?
C11 C12 1.3947(8) . ?
C11 C16 1.3974(8) . ?
C111 C112 1.4768(11) . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?
C112 N112 1.1445(12) . ?
C12 C13 1.3904(9) . ?
C12 C2 1.5190(9) . ?
C13 C14 1.3979(9) . ?
C13 H13 0.95 . ?
C14 C15 1.3992(8) . ?
C14 C141 1.5313(9) . ?
C141 C144 1.5284(11) . ?
C141 C142 1.5380(11) . ?
C141 C143 1.5389(10) . ?
C142 H14A 0.98 . ?
C142 H14B 0.98 . ?
C142 H14C 0.98 . ?
C143 H14D 0.98 . ?
C143 H14E 0.98 . ?
C143 H14F 0.98 . ?
C144 H14G 0.98 . ?
C144 H14H 0.98 . ?
C144 H14I 0.98 . ?
C15 C16 1.3927(9) . ?
C15 H15 0.95 . ?
C16 C1 1.5191(8) . ?
C1 C42 1.5180(9) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
O21 C21 1.3945(7) . ?
O21 C211 1.4082(9) . ?
C21 C22 1.3962(9) . ?
C21 C26 1.4001(9) . ?
C211 C212 1.4768(11) . ?
C211 H21A 0.99 . ?
C211 H21B 0.99 . ?
C212 N212 1.1465(11) . ?
C22 C23 1.4005(8) . ?
C22 C3 1.5197(9) . ?
C23 C24 1.3962(9) . ?
C23 H23 0.95 . ?
C24 C25 1.3991(8) . ?
C24 C241 1.5308(8) . ?
C241 C242 1.5353(10) . ?
C241 C243 1.5360(10) . ?
C241 C244 1.5399(10) . ?
C242 H24A 0.98 . ?
C242 H24B 0.98 . ?
C242 H24C 0.98 . ?
C243 H24D 0.98 . ?
C243 H24E 0.98 . ?
C243 H24F 0.98 . ?
C244 H24G 0.98 . ?
C244 H24H 0.98 . ?
C244 H24I 0.98 . ?
C25 C26 1.3941(8) . ?
C25 H25 0.95 . ?
C26 C2 1.5146(8) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
O31 C31 1.4040(8) . ?
O31 C311 1.4259(9) . ?
C311 C312 1.4750(10) . ?
C311 H31A 0.99 . ?
C311 H31B 0.99 . ?
C312 N312 1.1410(10) . ?
C31 C36 1.3929(8) . ?
C31 C32 1.4019(9) . ?
C32 C33 1.3877(10) . ?
C32 C4 1.5187(9) . ?
C33 C34 1.3977(9) . ?
C33 H33 0.95 . ?
C34 C35 1.3941(10) . ?
C34 C341 1.5328(11) . ?
C341 C347 1.496(8) . ?
C341 C346 1.497(8) . ?
C341 C344 1.5118(13) . ?
C341 C343 1.5243(14) . ?
C341 C342 1.5523(14) . ?
C341 C345 1.651(7) . ?
C342 H34A 0.98 . ?
C342 H34B 0.98 . ?
C342 H34C 0.98 . ?
C343 H34D 0.98 . ?
C343 H34E 0.98 . ?
C343 H34F 0.98 . ?
C344 H34G 0.98 . ?
C344 H34H 0.98 . ?
C344 H34I 0.98 . ?
C345 H34J 0.98 . ?
C345 H34K 0.98 . ?
C345 H34L 0.98 . ?
C346 H34M 0.98 . ?
C346 H34N 0.98 . ?
C346 H34O 0.98 . ?
C347 H34P 0.98 . ?
C347 H34Q 0.98 . ?
C347 H34R 0.98 . ?
C35 C36 1.3987(10) . ?
C35 H35 0.95 . ?
C36 C3 1.5178(9) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
O41 C41 1.3951(8) . ?
O41 C411 1.4181(8) . ?
C411 C412 1.4659(12) . ?
C411 H41A 0.99 . ?
C411 H41B 0.99 . ?
C412 N412 1.1415(13) . ?
C41 C46 1.3987(9) . ?
C41 C42 1.4018(9) . ?
C42 C43 1.3935(9) . ?
C43 C44 1.4026(9) . ?
C43 H43 0.95 . ?
C44 C45 1.3960(9) . ?
C44 C441 1.5349(9) . ?
C441 C442 1.5310(11) . ?
C441 C443 1.5377(10) . ?
C441 C444 1.5401(11) . ?
C442 H44A 0.98 . ?
C442 H44B 0.98 . ?
C442 H44C 0.98 . ?
C443 H44D 0.98 . ?
C443 H44E 0.98 . ?
C443 H44F 0.98 . ?
C444 H44G 0.98 . ?
C444 H44H 0.98 . ?
C444 H44I 0.98 . ?
C45 C46 1.3998(9) . ?
C45 H45 0.95 . ?
C46 C4 1.5208(9) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O11 C111 114.14(5) . . ?
C12 C11 C16 121.41(6) . . ?
C12 C11 O11 119.48(5) . . ?
C16 C11 O11 118.97(5) . . ?
O11 C111 C112 112.21(6) . . ?
O11 C111 H11A 109.2 . . ?
C112 C111 H11A 109.2 . . ?
O11 C111 H11B 109.2 . . ?
C112 C111 H11B 109.2 . . ?
H11A C111 H11B 107.9 . . ?
N112 C112 C111 178.46(11) . . ?
C13 C12 C11 118.29(5) . . ?
C13 C12 C2 119.67(5) . . ?
C11 C12 C2 121.92(6) . . ?
C12 C13 C14 122.41(5) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 117.21(6) . . ?
C13 C14 C141 119.72(5) . . ?
C15 C14 C141 123.06(6) . . ?
C144 C141 C14 112.23(6) . . ?
C144 C141 C142 108.77(7) . . ?
C14 C141 C142 108.67(6) . . ?
C144 C141 C143 108.55(7) . . ?
C14 C141 C143 109.89(6) . . ?
C142 C141 C143 108.67(6) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C16 C15 C14 122.31(6) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C11 118.19(5) . . ?
C15 C16 C1 120.82(5) . . ?
C11 C16 C1 120.92(5) . . ?
C42 C1 C16 112.95(5) . . ?
C42 C1 H1A 109 . . ?
C16 C1 H1A 109 . . ?
C42 C1 H1B 109 . . ?
C16 C1 H1B 109 . . ?
H1A C1 H1B 107.8 . . ?
C21 O21 C211 117.06(5) . . ?
O21 C21 C22 118.34(5) . . ?
O21 C21 C26 119.98(5) . . ?
C22 C21 C26 121.40(5) . . ?
O21 C211 C212 113.00(6) . . ?
O21 C211 H21A 109 . . ?
C212 C211 H21A 109 . . ?
O21 C211 H21B 109 . . ?
C212 C211 H21B 109 . . ?
H21A C211 H21B 107.8 . . ?
N212 C212 C211 178.73(10) . . ?
C21 C22 C23 118.36(5) . . ?
C21 C22 C3 121.64(5) . . ?
C23 C22 C3 119.99(5) . . ?
C24 C23 C22 122.18(5) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 117.35(5) . . ?
C23 C24 C241 123.09(5) . . ?
C25 C24 C241 119.53(5) . . ?
C24 C241 C242 112.34(5) . . ?
C24 C241 C243 108.95(5) . . ?
C242 C241 C243 108.50(6) . . ?
C24 C241 C244 109.52(5) . . ?
C242 C241 C244 108.22(5) . . ?
C243 C241 C244 109.27(6) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C26 C25 C24 122.54(6) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C21 118.14(5) . . ?
C25 C26 C2 120.04(5) . . ?
C21 C26 C2 121.72(5) . . ?
C26 C2 C12 111.16(5) . . ?
C26 C2 H2A 109.4 . . ?
C12 C2 H2A 109.4 . . ?
C26 C2 H2B 109.4 . . ?
C12 C2 H2B 109.4 . . ?
H2A C2 H2B 108 . . ?
C31 O31 C311 114.46(5) . . ?
O31 C311 C312 109.96(6) . . ?
O31 C311 H31A 109.7 . . ?
C312 C311 H31A 109.7 . . ?
O31 C311 H31B 109.7 . . ?
C312 C311 H31B 109.7 . . ?
H31A C311 H31B 108.2 . . ?
N312 C312 C311 177.21(8) . . ?
C36 C31 C32 121.53(6) . . ?
C36 C31 O31 119.30(5) . . ?
C32 C31 O31 119.07(5) . . ?
C33 C32 C31 117.87(6) . . ?
C33 C32 C4 120.37(6) . . ?
C31 C32 C4 121.68(6) . . ?
C32 C33 C34 122.70(6) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C35 C34 C33 117.35(6) . . ?
C35 C34 C341 122.93(6) . . ?
C33 C34 C341 119.72(6) . . ?
C347 C341 C346 113.7(7) . . ?
C344 C341 C343 111.93(10) . . ?
C347 C341 C34 115.2(8) . . ?
C346 C341 C34 115.2(6) . . ?
C344 C341 C34 112.65(7) . . ?
C343 C341 C34 108.71(8) . . ?
C344 C341 C342 106.25(9) . . ?
C343 C341 C342 107.49(8) . . ?
C34 C341 C342 109.66(7) . . ?
C347 C341 C345 104.8(6) . . ?
C346 C341 C345 103.6(6) . . ?
C34 C341 C345 102.2(4) . . ?
C341 C342 H34A 109.5 . . ?
C341 C342 H34B 109.5 . . ?
C341 C342 H34C 109.5 . . ?
C341 C343 H34D 109.5 . . ?
C341 C343 H34E 109.5 . . ?
C341 C343 H34F 109.5 . . ?
C341 C344 H34G 109.5 . . ?
C341 C344 H34H 109.5 . . ?
C341 C344 H34I 109.5 . . ?
C341 C345 H34J 109.5 . . ?
C341 C345 H34K 109.5 . . ?
H34J C345 H34K 109.5 . . ?
C341 C345 H34L 109.5 . . ?
H34J C345 H34L 109.5 . . ?
H34K C345 H34L 109.5 . . ?
C341 C346 H34M 109.5 . . ?
C341 C346 H34N 109.5 . . ?
H34M C346 H34N 109.5 . . ?
C341 C346 H34O 109.5 . . ?
H34M C346 H34O 109.5 . . ?
H34N C346 H34O 109.5 . . ?
C341 C347 H34P 109.5 . . ?
C341 C347 H34Q 109.5 . . ?
H34P C347 H34Q 109.5 . . ?
C341 C347 H34R 109.5 . . ?
H34P C347 H34R 109.5 . . ?
H34Q C347 H34R 109.5 . . ?
C34 C35 C36 122.14(6) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C35 118.22(6) . . ?
C31 C36 C3 122.22(6) . . ?
C35 C36 C3 119.55(5) . . ?
C36 C3 C22 112.92(5) . . ?
C36 C3 H3A 109 . . ?
C22 C3 H3A 109 . . ?
C36 C3 H3B 109 . . ?
C22 C3 H3B 109 . . ?
H3A C3 H3B 107.8 . . ?
C41 O41 C411 115.85(5) . . ?
O41 C411 C412 111.76(6) . . ?
O41 C411 H41A 109.3 . . ?
C412 C411 H41A 109.3 . . ?
O41 C411 H41B 109.3 . . ?
C412 C411 H41B 109.3 . . ?
H41A C411 H41B 107.9 . . ?
N412 C412 C411 178.00(12) . . ?
O41 C41 C46 118.88(5) . . ?
O41 C41 C42 119.45(5) . . ?
C46 C41 C42 121.48(6) . . ?
C43 C42 C41 118.25(6) . . ?
C43 C42 C1 119.69(6) . . ?
C41 C42 C1 121.99(5) . . ?
C42 C43 C44 122.38(6) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C45 C44 C43 117.25(6) . . ?
C45 C44 C441 123.20(6) . . ?
C43 C44 C441 119.50(6) . . ?
C442 C441 C44 111.71(6) . . ?
C442 C441 C443 108.91(6) . . ?
C44 C441 C443 109.88(5) . . ?
C442 C441 C444 108.13(6) . . ?
C44 C441 C444 109.52(6) . . ?
C443 C441 C444 108.64(6) . . ?
C441 C442 H44A 109.5 . . ?
C441 C442 H44B 109.5 . . ?
H44A C442 H44B 109.5 . . ?
C441 C442 H44C 109.5 . . ?
H44A C442 H44C 109.5 . . ?
H44B C442 H44C 109.5 . . ?
C441 C443 H44D 109.5 . . ?
C441 C443 H44E 109.5 . . ?
H44D C443 H44E 109.5 . . ?
C441 C443 H44F 109.5 . . ?
H44D C443 H44F 109.5 . . ?
H44E C443 H44F 109.5 . . ?
C441 C444 H44G 109.5 . . ?
C441 C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C441 C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
C44 C45 C46 122.57(6) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 H45 118.7 . . ?
C41 C46 C45 118.01(6) . . ?
C41 C46 C4 121.88(6) . . ?
C45 C46 C4 120.06(6) . . ?
C32 C4 C46 112.54(5) . . ?
C32 C4 H4A 109.1 . . ?
C46 C4 H4A 109.1 . . ?
C32 C4 H4B 109.1 . . ?
C46 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_modd268
_database_code_depnum_ccdc_archive 'CCDC 1456440'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;

_audit_creation_date             2012-05-18T19:55:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C60 H80 N4 O6'
_chemical_formula_moiety         'C60 H80 N4 O6'
_chemical_formula_weight         953.28

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_cell_length_a                   21.0623(5)
_cell_length_b                   21.8364(3)
_cell_length_c                   25.8796(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.896(2)
_cell_angle_gamma                90
_cell_volume                     11192.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28947
_cell_measurement_theta_min      2.8037
_cell_measurement_theta_max      32.4714

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4128
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
       CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_absorpt_correction_T_min  0.99626
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      0.0023451
_diffrn_orient_matrix_ub_12      0.001595
_diffrn_orient_matrix_ub_13      0.0279822
_diffrn_orient_matrix_ub_21      0.0353328
_diffrn_orient_matrix_ub_22      0.0047181
_diffrn_orient_matrix_ub_23      0.0078138
_diffrn_orient_matrix_ub_31      -0.005355
_diffrn_orient_matrix_ub_32      0.0320879
_diffrn_orient_matrix_ub_33      -0.0025528
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_number            145617
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         32
_diffrn_reflns_theta_full        32
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             38570
_reflns_number_gt                29868
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

Three tertiary butyl groups and one of the amide groups were modelled as 
being disordered over two sets of sites. Geometries of these groups were 
restrained to ideal values.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0616P)²+3.4216P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         38570
_refine_ls_number_parameters     1432
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.095
_refine_ls_R_factor_gt           0.07
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.10981(6) 0.54572(6) 0.77370(5) 0.0174(2) Uani 1 1 d . . .
O11 O 0.14977(5) 0.54612(5) 0.82911(4) 0.02109(19) Uani 1 1 d . . .
C111 C 0.11778(7) 0.52903(6) 0.86744(5) 0.0198(2) Uani 1 1 d . . .
H11A H 0.0729 0.511 0.8478 0.024 Uiso 1 1 calc R . .
H11B H 0.1113 0.5656 0.8877 0.024 Uiso 1 1 calc R . .
C112 C 0.16238(7) 0.48215(6) 0.90775(5) 0.0195(2) Uani 1 1 d . . .
O112 O 0.20909(5) 0.45648(5) 0.89792(4) 0.0262(2) Uani 1 1 d . . .
N113 N 0.14781(6) 0.47069(6) 0.95364(4) 0.0214(2) Uani 1 1 d . . .
C114 C 0.09295(7) 0.49945(7) 0.96783(6) 0.0244(3) Uani 1 1 d . . .
H11C H 0.0716 0.4684 0.9845 0.029 Uiso 1 1 calc R . .
H11D H 0.0582 0.5146 0.9339 0.029 Uiso 1 1 calc R . .
C115 C 0.11780(9) 0.55258(8) 1.00786(7) 0.0348(4) Uani 1 1 d . . .
H11E H 0.1565 0.5392 1.0393 0.052 Uiso 1 1 calc R . .
H11F H 0.0814 0.5661 1.0208 0.052 Uiso 1 1 calc R . .
H11G H 0.1315 0.5866 0.9893 0.052 Uiso 1 1 calc R . .
C116 C 0.18711(7) 0.42330(7) 0.99141(6) 0.0255(3) Uani 1 1 d . . .
H11H H 0.1899 0.4335 1.0294 0.031 Uiso 1 1 calc R . .
H11I H 0.2336 0.4225 0.9902 0.031 Uiso 1 1 calc R . .
C117 C 0.15522(9) 0.36070(7) 0.97630(7) 0.0323(3) Uani 1 1 d . . .
H11J H 0.1095 0.3613 0.978 0.048 Uiso 1 1 calc R . .
H11K H 0.1824 0.3301 1.0022 0.048 Uiso 1 1 calc R . .
H11L H 0.1531 0.3502 0.9389 0.048 Uiso 1 1 calc R . .
C12 C 0.06151(6) 0.59087(6) 0.75158(5) 0.0178(2) Uani 1 1 d . . .
C13 C 0.02261(6) 0.58843(6) 0.69583(5) 0.0182(2) Uani 1 1 d . . .
H13 H -0.011 0.6188 0.6811 0.022 Uiso 1 1 calc R . .
C14 C 0.03138(6) 0.54305(6) 0.66111(5) 0.0180(2) Uani 1 1 d . . .
C141 C -0.01001(7) 0.54011(7) 0.59981(5) 0.0219(3) Uani 1 1 d . . .
C142 C -0.06905(8) 0.58516(8) 0.58388(6) 0.0330(3) Uani 1 1 d . . .
H14A H -0.0981 0.5767 0.6056 0.05 Uiso 1 1 calc R . .
H14B H -0.0952 0.5806 0.5447 0.05 Uiso 1 1 calc R . .
H14C H -0.0517 0.6271 0.591 0.05 Uiso 1 1 calc R . .
C143 C 0.03591(9) 0.55571(8) 0.56666(6) 0.0328(3) Uani 1 1 d . . .
H14D H 0.0096 0.5546 0.5273 0.049 Uiso 1 1 calc R . .
H14E H 0.0727 0.5258 0.5748 0.049 Uiso 1 1 calc R . .
H14F H 0.0548 0.5968 0.5766 0.049 Uiso 1 1 calc R . .
C144 C -0.03888(9) 0.47543(8) 0.58469(7) 0.0354(4) Uani 1 1 d . . .
H14G H -0.0664 0.4646 0.6072 0.053 Uiso 1 1 calc R . .
H14H H -0.0017 0.4461 0.5915 0.053 Uiso 1 1 calc R . .
H14I H -0.067 0.4743 0.5457 0.053 Uiso 1 1 calc R . .
C15 C 0.08237(7) 0.50022(6) 0.68422(5) 0.0196(2) Uani 1 1 d . . .
H15 H 0.0901 0.4694 0.6612 0.024 Uiso 1 1 calc R . .
C16 C 0.12239(7) 0.50073(6) 0.73956(5) 0.0183(2) Uani 1 1 d . . .
C1 C 0.18000(7) 0.45502(6) 0.75957(6) 0.0206(2) Uani 1 1 d . . .
H1A H 0.1625 0.4129 0.75 0.025 Uiso 1 1 calc R . .
H1B H 0.2008 0.4576 0.8 0.025 Uiso 1 1 calc R . .
C21 C 0.14493(6) 0.71455(6) 0.78032(5) 0.0163(2) Uani 1 1 d . . .
O21 O 0.18787(4) 0.66577(4) 0.80230(4) 0.01737(17) Uani 1 1 d . . .
C211 C 0.22633(7) 0.66930(7) 0.85902(5) 0.0224(3) Uani 1 1 d . . .
H21A H 0.2582 0.7041 0.8651 0.027 Uiso 1 1 calc R . .
H21B H 0.2533 0.6314 0.8701 0.027 Uiso 1 1 calc R . .
C212 C 0.18441(7) 0.67729(7) 0.89404(6) 0.0248(3) Uani 1 1 d . . .
N213 N 0.15304(8) 0.68401(8) 0.92196(6) 0.0392(3) Uani 1 1 d . . .
C22 C 0.16968(7) 0.76893(6) 0.76589(5) 0.0182(2) Uani 1 1 d . . .
C23 C 0.12312(7) 0.81457(6) 0.74061(6) 0.0218(3) Uani 1 1 d . . .
H23 H 0.1393 0.8522 0.7315 0.026 Uiso 1 1 calc R . .
C24 C 0.05355(7) 0.80699(6) 0.72817(6) 0.0226(3) Uani 1 1 d . . .
C241 C 0.00545(8) 0.85934(7) 0.70025(6) 0.0291(3) Uani 1 1 d . . .
C242 C 0.02035(10) 0.91445(8) 0.73954(7) 0.0431(5) Uani 1 1 d . . .
H24A H 0.0673 0.9275 0.7477 0.065 Uiso 1 1 calc R . .
H24B H 0.0133 0.9027 0.7738 0.065 Uiso 1 1 calc R . .
H24C H -0.0101 0.9483 0.7223 0.065 Uiso 1 1 calc R . .
C243 C 0.01661(11) 0.87761(9) 0.64681(7) 0.0430(4) Uani 1 1 d . . .
H24D H 0.063 0.8923 0.6552 0.064 Uiso 1 1 calc R . .
H24E H -0.0151 0.9103 0.6287 0.064 Uiso 1 1 calc R . .
H24F H 0.009 0.842 0.6224 0.064 Uiso 1 1 calc R . .
C244 C -0.06870(9) 0.84177(9) 0.68620(8) 0.0443(5) Uani 1 1 d . . .
H24G H -0.0973 0.8762 0.6677 0.066 Uiso 1 1 calc R . .
H24H H -0.0776 0.8318 0.72 0.066 Uiso 1 1 calc R . .
H24I H -0.0788 0.806 0.6618 0.066 Uiso 1 1 calc R . .
C25 C 0.03124(7) 0.75172(6) 0.74271(5) 0.0216(3) Uani 1 1 d . . .
H25 H -0.0158 0.7456 0.7345 0.026 Uiso 1 1 calc R . .
C26 C 0.07602(6) 0.70497(6) 0.76903(5) 0.0183(2) Uani 1 1 d . . .
C2 C 0.05032(7) 0.64510(6) 0.78422(5) 0.0200(2) Uani 1 1 d . . .
H2A H 0.0014 0.649 0.7779 0.024 Uiso 1 1 calc R . .
H2B H 0.0735 0.6372 0.8239 0.024 Uiso 1 1 calc R . .
C31 C 0.31293(6) 0.68833(5) 0.75962(5) 0.0155(2) Uani 1 1 d . . .
O31 O 0.33822(4) 0.67962(4) 0.81638(4) 0.01835(18) Uani 1 1 d . . .
C311 C 0.40423(7) 0.70321(7) 0.84275(6) 0.0224(3) Uani 1 1 d . . .
H31A H 0.4158 0.7324 0.818 0.027 Uiso 1 1 calc R . .
H31B H 0.4374 0.6693 0.8512 0.027 Uiso 1 1 calc R . .
C312 C 0.40738(7) 0.73591(6) 0.89611(6) 0.0221(3) Uani 1 1 d . . .
O312 O 0.35656(5) 0.74486(6) 0.90785(5) 0.0375(3) Uani 1 1 d . . .
N313 N 0.46875(6) 0.75508(6) 0.92868(5) 0.0231(2) Uani 1 1 d . . .
C314 C 0.53120(7) 0.74565(7) 0.91725(7) 0.0281(3) Uani 1 1 d . . .
H31C H 0.5266 0.7085 0.8943 0.034 Uiso 1 1 calc R . .
H31D H 0.5685 0.7385 0.9523 0.034 Uiso 1 1 calc R . .
C315 C 0.54908(10) 0.79911(9) 0.88819(8) 0.0436(4) Uani 1 1 d . . .
H31E H 0.5118 0.8073 0.854 0.065 Uiso 1 1 calc R . .
H31F H 0.59 0.7895 0.8798 0.065 Uiso 1 1 calc R . .
H31G H 0.5572 0.8353 0.9119 0.065 Uiso 1 1 calc R . .
C316 C 0.47443(8) 0.78902(7) 0.97897(6) 0.0278(3) Uani 1 1 d . . .
H31H H 0.432 0.8119 0.9734 0.033 Uiso 1 1 calc R . .
H31I H 0.5116 0.8192 0.9864 0.033 Uiso 1 1 calc R . .
C317 C 0.48786(10) 0.74749(9) 1.02821(7) 0.0413(4) Uani 1 1 d . . .
H31J H 0.4489 0.7206 1.0229 0.062 Uiso 1 1 calc R . .
H31K H 0.4954 0.7723 1.0613 0.062 Uiso 1 1 calc R . .
H31L H 0.528 0.7226 1.0324 0.062 Uiso 1 1 calc R . .
C32 C 0.32918(6) 0.64750(5) 0.72434(5) 0.0152(2) Uani 1 1 d . A .
C33 C 0.30328(6) 0.65900(6) 0.66799(5) 0.0168(2) Uani 1 1 d . . .
H33 H 0.3146 0.6318 0.6438 0.02 Uiso 1 1 calc R . .
C34 C 0.26130(6) 0.70888(6) 0.64563(5) 0.0177(2) Uani 1 1 d . . .
C341 C 0.23262(7) 0.71903(6) 0.58348(6) 0.0227(3) Uani 1 1 d . . .
C342 C 0.28717(9) 0.70838(8) 0.55728(6) 0.0308(3) Uani 1 1 d . . .
H34A H 0.3263 0.7345 0.5754 0.046 Uiso 1 1 calc R . .
H34B H 0.2689 0.7185 0.5181 0.046 Uiso 1 1 calc R . .
H34C H 0.3011 0.6653 0.5617 0.046 Uiso 1 1 calc R . .
C343 C 0.17501(9) 0.67304(9) 0.55885(7) 0.0395(4) Uani 1 1 d . . .
H34D H 0.1925 0.6312 0.5671 0.059 Uiso 1 1 calc R . .
H34E H 0.1563 0.6787 0.5189 0.059 Uiso 1 1 calc R . .
H34F H 0.1395 0.6799 0.5748 0.059 Uiso 1 1 calc R . .
C344 C 0.20471(9) 0.78418(8) 0.56890(7) 0.0333(4) Uani 1 1 d . . .
H34G H 0.1663 0.7903 0.5816 0.05 Uiso 1 1 calc R . .
H34H H 0.1899 0.7898 0.529 0.05 Uiso 1 1 calc R . .
H34I H 0.2401 0.814 0.5868 0.05 Uiso 1 1 calc R . .
C35 C 0.24392(7) 0.74655(6) 0.68222(5) 0.0189(2) Uani 1 1 d . . .
H35 H 0.2142 0.78 0.6681 0.023 Uiso 1 1 calc R . .
C36 C 0.26854(6) 0.73690(6) 0.73865(5) 0.0170(2) Uani 1 1 d . . .
C3 C 0.24416(7) 0.77822(6) 0.77530(6) 0.0196(2) Uani 1 1 d . . .
H3A H 0.2706 0.7695 0.8143 0.024 Uiso 1 1 calc R . .
H3B H 0.2521 0.8215 0.7678 0.024 Uiso 1 1 calc R . .
C41 C 0.28005(6) 0.51555(5) 0.75304(5) 0.0160(2) Uani 1 1 d . . .
O41 O 0.28108(5) 0.54745(4) 0.79979(4) 0.01825(18) Uani 1 1 d . . .
C411 C 0.31272(7) 0.51524(7) 0.84977(5) 0.0240(3) Uani 1 1 d . . .
H41A H 0.3199 0.472 0.8416 0.029 Uiso 1 1 calc R . .
H41B H 0.283 0.5158 0.8723 0.029 Uiso 1 1 calc R . .
C412 C 0.37796(8) 0.54354(7) 0.88063(6) 0.0276(3) Uani 1 1 d . . .
N413 N 0.42830(8) 0.56578(8) 0.90524(7) 0.0448(4) Uani 1 1 d . . .
C42 C 0.23270(7) 0.46884(6) 0.73300(5) 0.0180(2) Uani 1 1 d . . .
C43 C 0.23139(7) 0.43925(6) 0.68490(5) 0.0209(3) Uani 1 1 d . . .
H43 H 0.1998 0.4071 0.6709 0.025 Uiso 1 1 calc R . .
C44 C 0.27464(7) 0.45494(6) 0.65644(5) 0.0217(3) Uani 1 1 d . A .
C441 C 0.27177(8) 0.42242(6) 0.60317(6) 0.0263(3) Uani 1 1 d D . .
C442 C 0.20927(17) 0.37688(12) 0.58394(11) 0.0425(8) Uani 0.658(3) 1 d P A 1
H44A H 0.1675 0.3998 0.5784 0.064 Uiso 0.658(3) 1 calc PR A 1
H44B H 0.2145 0.3455 0.6122 0.064 Uiso 0.658(3) 1 calc PR A 1
H44C H 0.2073 0.3572 0.5494 0.064 Uiso 0.658(3) 1 calc PR A 1
C443 C 0.33467(16) 0.38685(13) 0.61349(11) 0.0408(7) Uani 0.658(3) 1 d P A 1
H44D H 0.334 0.3668 0.5794 0.061 Uiso 0.658(3) 1 calc PR A 1
H44E H 0.3381 0.3557 0.6416 0.061 Uiso 0.658(3) 1 calc PR A 1
H44F H 0.3736 0.4144 0.6263 0.061 Uiso 0.658(3) 1 calc PR A 1
C444 C 0.25969(15) 0.46950(11) 0.55824(9) 0.0323(6) Uani 0.658(3) 1 d P A 1
H44G H 0.2561 0.449 0.5237 0.048 Uiso 0.658(3) 1 calc PR A 1
H44H H 0.2975 0.4985 0.568 0.048 Uiso 0.658(3) 1 calc PR A 1
H44I H 0.2177 0.4916 0.5539 0.048 Uiso 0.658(3) 1 calc PR A 1
C445 C 0.2870(3) 0.35371(18) 0.61198(19) 0.0341(12) Uani 0.342(3) 1 d PD A 2
H44J H 0.252 0.334 0.6232 0.051 Uiso 0.342(3) 1 calc PR A 2
H44K H 0.3311 0.348 0.6407 0.051 Uiso 0.342(3) 1 calc PR A 2
H44L H 0.2876 0.3353 0.5776 0.051 Uiso 0.342(3) 1 calc PR A 2
C446 C 0.3318(2) 0.44537(19) 0.58040(17) 0.0260(9) Uani 0.342(3) 1 d PD A 2
H44M H 0.3297 0.4215 0.5478 0.039 Uiso 0.342(3) 1 calc PR A 2
H44N H 0.3758 0.4394 0.6091 0.039 Uiso 0.342(3) 1 calc PR A 2
H44O H 0.3255 0.4889 0.5707 0.039 Uiso 0.342(3) 1 calc PR A 2
C447 C 0.2081(2) 0.4355(3) 0.55789(19) 0.0366(12) Uani 0.342(3) 1 d PD A 2
H44P H 0.2077 0.4135 0.5248 0.055 Uiso 0.342(3) 1 calc PR A 2
H44Q H 0.2046 0.4796 0.5504 0.055 Uiso 0.342(3) 1 calc PR A 2
H44R H 0.1697 0.4221 0.5684 0.055 Uiso 0.342(3) 1 calc PR A 2
C45 C 0.32052(7) 0.50240(6) 0.67788(5) 0.0193(2) Uani 1 1 d . . .
H45 H 0.3506 0.5137 0.6592 0.023 Uiso 1 1 calc R A .
C46 C 0.32376(6) 0.53372(5) 0.72563(5) 0.0157(2) Uani 1 1 d . A .
C4 C 0.36922(6) 0.58911(6) 0.74490(5) 0.0162(2) Uani 1 1 d . . .
H4A H 0.4073 0.5867 0.7308 0.019 Uiso 1 1 calc R A .
H4B H 0.388 0.5896 0.7856 0.019 Uiso 1 1 calc R . .
C51 C 0.60395(6) 0.55713(6) 0.77479(5) 0.0144(2) Uani 1 1 d . . .
O51 O 0.64327(4) 0.55566(4) 0.83011(3) 0.01669(17) Uani 1 1 d . . .
C511 C 0.61044(6) 0.53631(6) 0.86723(5) 0.0175(2) Uani 1 1 d . . .
H51A H 0.5678 0.515 0.8469 0.021 Uiso 1 1 calc R . .
H51B H 0.5996 0.5723 0.886 0.021 Uiso 1 1 calc R . .
C512 C 0.65786(7) 0.49293(6) 0.90952(5) 0.0173(2) Uani 1 1 d . . .
O512 O 0.70612(5) 0.46934(5) 0.90076(4) 0.0261(2) Uani 1 1 d . . .
N513 N 0.64294(6) 0.48227(5) 0.95551(4) 0.0190(2) Uani 1 1 d . . .
C514 C 0.58623(7) 0.50989(7) 0.96778(6) 0.0229(3) Uani 1 1 d . . .
H51C H 0.5669 0.4791 0.9863 0.027 Uiso 1 1 calc R . .
H51D H 0.5507 0.5214 0.9329 0.027 Uiso 1 1 calc R . .
C515 C 0.60639(9) 0.56636(7) 1.00418(7) 0.0328(3) Uani 1 1 d . . .
H51E H 0.6445 0.5563 1.0374 0.049 Uiso 1 1 calc R . .
H51F H 0.568 0.58 1.0145 0.049 Uiso 1 1 calc R . .
H51G H 0.6197 0.5992 0.9841 0.049 Uiso 1 1 calc R . .
C516 C 0.68545(7) 0.43934(7) 0.99654(5) 0.0230(3) Uani 1 1 d . . .
H51H H 0.6945 0.4565 1.0338 0.028 Uiso 1 1 calc R . .
H51I H 0.7293 0.4344 0.9907 0.028 Uiso 1 1 calc R . .
C517 C 0.65226(8) 0.37717(7) 0.99311(6) 0.0299(3) Uani 1 1 d . . .
H51J H 0.6093 0.3817 0.9996 0.045 Uiso 1 1 calc R . .
H51K H 0.6821 0.3499 1.021 0.045 Uiso 1 1 calc R . .
H51L H 0.6439 0.3597 0.9565 0.045 Uiso 1 1 calc R . .
C52 C 0.56009(6) 0.60584(6) 0.75311(5) 0.0154(2) Uani 1 1 d . . .
C53 C 0.52483(6) 0.60795(6) 0.69670(5) 0.0176(2) Uani 1 1 d . . .
H53 H 0.4945 0.6409 0.6822 0.021 Uiso 1 1 calc R . .
C54 C 0.53271(6) 0.56324(6) 0.66087(5) 0.0183(2) Uani 1 1 d . B .
C541 C 0.50060(8) 0.56919(7) 0.59850(6) 0.0274(3) Uani 1 1 d . . .
C542 C 0.5545(8) 0.6043(4) 0.5789(6) 0.058(3) Uani 0.5 1 d P B 1
H54A H 0.5979 0.5827 0.5925 0.087 Uiso 0.5 1 calc PR B 1
H54B H 0.5602 0.6461 0.5936 0.087 Uiso 0.5 1 calc PR B 1
H54C H 0.5388 0.6057 0.5387 0.087 Uiso 0.5 1 calc PR B 1
C543 C 0.4886(3) 0.5087(3) 0.5696(2) 0.0422(13) Uani 0.5 1 d P B 1
H54D H 0.4657 0.5152 0.5301 0.063 Uiso 0.5 1 calc PR B 1
H54E H 0.4602 0.4832 0.5841 0.063 Uiso 0.5 1 calc PR B 1
H54F H 0.5319 0.4882 0.5756 0.063 Uiso 0.5 1 calc PR B 1
C544 C 0.4351(5) 0.6044(4) 0.5824(4) 0.0289(11) Uani 0.5 1 d P B 1
H54G H 0.4438 0.6462 0.5969 0.043 Uiso 0.5 1 calc PR B 1
H54H H 0.4039 0.5841 0.5976 0.043 Uiso 0.5 1 calc PR B 1
H54I H 0.4149 0.6058 0.5423 0.043 Uiso 0.5 1 calc PR B 1
C545 C 0.5531(8) 0.5825(4) 0.5744(5) 0.0450(18) Uani 0.5 1 d P B 2
H54J H 0.5318 0.5901 0.5349 0.068 Uiso 0.5 1 calc PR B 2
H54K H 0.5837 0.5474 0.58 0.068 Uiso 0.5 1 calc PR B 2
H54L H 0.5787 0.6188 0.5921 0.068 Uiso 0.5 1 calc PR B 2
C546 C 0.4632(3) 0.5071(4) 0.5746(3) 0.0463(15) Uani 0.5 1 d P B 2
H54M H 0.4436 0.5099 0.5345 0.069 Uiso 0.5 1 calc PR B 2
H54N H 0.4273 0.4997 0.5899 0.069 Uiso 0.5 1 calc PR B 2
H54O H 0.4957 0.4732 0.5846 0.069 Uiso 0.5 1 calc PR B 2
C547 C 0.4482(6) 0.6215(4) 0.5812(5) 0.054(2) Uani 0.5 1 d P B 2
H54P H 0.4709 0.6608 0.5932 0.08 Uiso 0.5 1 calc PR B 2
H54Q H 0.4137 0.6153 0.5983 0.08 Uiso 0.5 1 calc PR B 2
H54R H 0.4269 0.6216 0.5411 0.08 Uiso 0.5 1 calc PR B 2
C55 C 0.57701(6) 0.51536(6) 0.68409(5) 0.0173(2) Uani 1 1 d . . .
H55 H 0.5825 0.4838 0.6607 0.021 Uiso 1 1 calc R B .
C56 C 0.61357(6) 0.51171(6) 0.74000(5) 0.0156(2) Uani 1 1 d . B .
C5 C 0.66640(6) 0.46177(5) 0.76043(5) 0.0165(2) Uani 1 1 d . . .
H5A H 0.6448 0.421 0.7523 0.02 Uiso 1 1 calc R B .
H5B H 0.689 0.4653 0.8007 0.02 Uiso 1 1 calc R . .
C61 C 0.65005(6) 0.72352(5) 0.77955(5) 0.0152(2) Uani 1 1 d . . .
O61 O 0.69124(5) 0.67333(4) 0.80092(4) 0.01826(18) Uani 1 1 d . . .
C611 C 0.73316(7) 0.67865(7) 0.85627(6) 0.0248(3) Uani 1 1 d . . .
H61A H 0.7581 0.7179 0.8612 0.03 Uiso 1 1 calc R . .
H61B H 0.7668 0.6451 0.865 0.03 Uiso 1 1 calc R . .
C612 C 0.69579(7) 0.67629(7) 0.89536(6) 0.0228(3) Uani 1 1 d . . .
N613 N 0.66884(7) 0.67568(7) 0.92682(5) 0.0338(3) Uani 1 1 d . . .
C62 C 0.67652(6) 0.77548(6) 0.76273(5) 0.0162(2) Uani 1 1 d . . .
C63 C 0.63210(7) 0.82325(6) 0.73919(5) 0.0181(2) Uani 1 1 d . . .
H63 H 0.6494 0.8593 0.7284 0.022 Uiso 1 1 calc R . .
C64 C 0.56292(7) 0.82000(6) 0.73088(5) 0.0187(2) Uani 1 1 d . . .
C641 C 0.51668(7) 0.87414(6) 0.70495(6) 0.0221(3) Uani 1 1 d . . .
C642 C 0.54096(9) 0.93056(7) 0.74164(7) 0.0342(4) Uani 1 1 d . . .
H64A H 0.512 0.9656 0.7253 0.051 Uiso 1 1 calc R . .
H64B H 0.5877 0.9399 0.7449 0.051 Uiso 1 1 calc R . .
H64C H 0.5387 0.9222 0.7782 0.051 Uiso 1 1 calc R . .
C643 C 0.51999(9) 0.88608(8) 0.64755(7) 0.0352(4) Uani 1 1 d . . .
H64D H 0.5047 0.8496 0.6247 0.053 Uiso 1 1 calc R . .
H64E H 0.5666 0.8955 0.6506 0.053 Uiso 1 1 calc R . .
H64F H 0.4907 0.9208 0.6307 0.053 Uiso 1 1 calc R . .
C644 C 0.44297(8) 0.86179(7) 0.69906(7) 0.0329(3) Uani 1 1 d . . .
H64G H 0.4396 0.855 0.7355 0.049 Uiso 1 1 calc R . .
H64H H 0.4269 0.8254 0.6762 0.049 Uiso 1 1 calc R . .
H64I H 0.4152 0.8971 0.6817 0.049 Uiso 1 1 calc R . .
C65 C 0.53881(6) 0.76658(6) 0.74706(5) 0.0180(2) Uani 1 1 d . . .
H65 H 0.4919 0.7631 0.7411 0.022 Uiso 1 1 calc R . .
C66 C 0.58146(6) 0.71800(6) 0.77175(5) 0.0161(2) Uani 1 1 d . . .
C6 C 0.55328(6) 0.65989(6) 0.78773(5) 0.0168(2) Uani 1 1 d . . .
H6A H 0.505 0.6661 0.7829 0.02 Uiso 1 1 calc R . .
H6B H 0.5777 0.6509 0.827 0.02 Uiso 1 1 calc R . .
C71 C 0.80868(6) 0.68472(6) 0.74860(5) 0.0148(2) Uani 1 1 d . . .
O71 O 0.83510(4) 0.67355(4) 0.80496(4) 0.01623(17) Uani 1 1 d . D .
C711 C 0.89982(6) 0.70076(7) 0.82910(5) 0.0204(2) Uani 1 1 d D . .
H71A H 0.9009 0.7411 0.812 0.025 Uiso 1 1 calc R C 1
H71B H 0.9348 0.6744 0.8229 0.025 Uiso 1 1 calc R C 1
C712 C 0.91431(17) 0.70870(15) 0.89106(11) 0.0219(6) Uani 0.843(2) 1 d PDU D 1
O712 O 0.87875(14) 0.68307(14) 0.91356(11) 0.0481(7) Uani 0.843(2) 1 d PDU D 1
N713 N 0.96732(9) 0.74489(9) 0.91736(7) 0.0239(3) Uani 0.843(2) 1 d PDU D 1
C714 C 1.0115(3) 0.77432(18) 0.8920(2) 0.0304(8) Uani 0.843(2) 1 d PDU D 1
H71C H 1.01 0.7514 0.8587 0.036 Uiso 0.843(2) 1 calc PR D 1
H71D H 1.0586 0.7736 0.918 0.036 Uiso 0.843(2) 1 calc PR D 1
C715 C 0.9901(2) 0.84003(14) 0.87675(18) 0.0685(10) Uani 0.843(2) 1 d PDU D 1
H71E H 0.9448 0.8406 0.849 0.103 Uiso 0.843(2) 1 calc PR D 1
H71F H 1.022 0.8597 0.8619 0.103 Uiso 0.843(2) 1 calc PR D 1
H71G H 0.9896 0.8623 0.9095 0.103 Uiso 0.843(2) 1 calc PR D 1
C716 C 0.98331(11) 0.75357(13) 0.97666(8) 0.0443(6) Uani 0.843(2) 1 d PD D 1
H71H H 0.9408 0.7563 0.9849 0.053 Uiso 0.843(2) 1 calc PR D 1
H71I H 1.0081 0.7926 0.988 0.053 Uiso 0.843(2) 1 calc PR D 1
C717 C 1.02534(12) 0.70192(15) 1.00905(10) 0.0593(8) Uani 0.843(2) 1 d PD D 1
H71J H 0.9999 0.6635 0.9994 0.089 Uiso 0.843(2) 1 calc PR D 1
H71K H 1.0365 0.7099 1.0484 0.089 Uiso 0.843(2) 1 calc PR D 1
H71L H 1.0671 0.6986 1.0004 0.089 Uiso 0.843(2) 1 calc PR D 1
C722 C 0.9191(10) 0.6955(7) 0.8841(8) 0.028(4) Uani 0.157(2) 1 d PDU D 2
O722 O 0.8887(9) 0.6671(9) 0.9089(7) 0.0481(7) Uani 0.157(2) 1 d PDU D 2
N723 N 0.9803(5) 0.7197(4) 0.9187(3) 0.0173(16) Uani 0.157(2) 1 d PD D 2
C724 C 1.0167(13) 0.7596(8) 0.8944(11) 0.026(4) Uani 0.157(2) 1 d PDU D 2
H72A H 1.0085 0.746 0.8562 0.031 Uiso 0.157(2) 1 calc PR D 2
H72B H 1.0656 0.7552 0.9149 0.031 Uiso 0.157(2) 1 calc PR D 2
C725 C 0.9986(13) 0.8253(8) 0.8935(11) 0.0685(10) Uani 0.157(2) 1 d PDU D 2
H72C H 0.9503 0.8304 0.8729 0.103 Uiso 0.157(2) 1 calc PR D 2
H72D H 1.025 0.849 0.8758 0.103 Uiso 0.157(2) 1 calc PR D 2
H72E H 1.0084 0.8399 0.9312 0.103 Uiso 0.157(2) 1 calc PR D 2
C726 C 1.0057(6) 0.7106(7) 0.9781(4) 0.0443(6) Uani 0.157(2) 1 d PDU D 2
H72F H 1.0554 0.7156 0.9913 0.053 Uiso 0.157(2) 1 calc PR D 2
H72G H 0.9959 0.668 0.9859 0.053 Uiso 0.157(2) 1 calc PR D 2
C727 C 0.9775(7) 0.7527(5) 1.0101(5) 0.044(3) Uani 0.157(2) 1 d PDU D 2
H72H H 0.9853 0.7952 1.0018 0.066 Uiso 0.157(2) 1 calc PR D 2
H72I H 0.9997 0.745 1.0495 0.066 Uiso 0.157(2) 1 calc PR D 2
H72J H 0.9289 0.7454 1.0002 0.066 Uiso 0.157(2) 1 calc PR D 2
C72 C 0.82078(6) 0.64349(5) 0.71155(5) 0.0150(2) Uani 1 1 d . B .
C73 C 0.79802(6) 0.65891(6) 0.65608(5) 0.0175(2) Uani 1 1 d . . .
H73 H 0.8059 0.6311 0.6306 0.021 Uiso 1 1 calc R . .
C74 C 0.76396(6) 0.71376(6) 0.63624(5) 0.0178(2) Uani 1 1 d . . .
C741 C 0.74358(7) 0.73094(6) 0.57534(5) 0.0217(3) Uani 1 1 d . . .
C742 C 0.80252(9) 0.71997(7) 0.55435(6) 0.0297(3) Uani 1 1 d . . .
H74A H 0.8421 0.7431 0.577 0.045 Uiso 1 1 calc R . .
H74B H 0.7897 0.7336 0.5161 0.045 Uiso 1 1 calc R . .
H74C H 0.8134 0.6762 0.5566 0.045 Uiso 1 1 calc R . .
C743 C 0.72360(9) 0.79873(7) 0.56574(6) 0.0318(3) Uani 1 1 d . . .
H74D H 0.6828 0.8061 0.5749 0.048 Uiso 1 1 calc R . .
H74E H 0.7148 0.8091 0.5271 0.048 Uiso 1 1 calc R . .
H74F H 0.7605 0.8243 0.5891 0.048 Uiso 1 1 calc R . .
C744 C 0.68362(9) 0.69106(8) 0.54210(6) 0.0350(4) Uani 1 1 d . . .
H74G H 0.6965 0.6478 0.5474 0.052 Uiso 1 1 calc R . .
H74H H 0.6708 0.7014 0.503 0.052 Uiso 1 1 calc R . .
H74I H 0.6453 0.6985 0.5546 0.052 Uiso 1 1 calc R . .
C75 C 0.74890(7) 0.75120(6) 0.67418(5) 0.0176(2) Uani 1 1 d . . .
H75 H 0.7233 0.7874 0.6615 0.021 Uiso 1 1 calc R . .
C76 C 0.77005(6) 0.73732(5) 0.72995(5) 0.0156(2) Uani 1 1 d . . .
C7 C 0.75059(6) 0.78025(6) 0.76829(5) 0.0170(2) Uani 1 1 d . . .
H7A H 0.7604 0.8229 0.7605 0.02 Uiso 1 1 calc R . .
H7B H 0.7787 0.7708 0.8067 0.02 Uiso 1 1 calc R . .
C81 C 0.76707(6) 0.51476(5) 0.74718(5) 0.0146(2) Uani 1 1 d . . .
O81 O 0.77298(5) 0.55016(4) 0.79328(4) 0.01744(17) Uani 1 1 d . B .
C811 C 0.80786(7) 0.52147(7) 0.84428(5) 0.0249(3) Uani 1 1 d . . .
H81A H 0.8006 0.4767 0.8405 0.03 Uiso 1 1 calc R B .
H81B H 0.7893 0.5362 0.8724 0.03 Uiso 1 1 calc R . .
C812 C 0.88073(9) 0.53447(7) 0.86259(7) 0.0331(3) Uani 1 1 d . B .
N813 N 0.93725(9) 0.54387(9) 0.87612(9) 0.0639(6) Uani 1 1 d . . .
C82 C 0.71766(6) 0.46917(5) 0.73143(5) 0.0153(2) Uani 1 1 d . B .
C83 C 0.71044(6) 0.43626(5) 0.68367(5) 0.0166(2) Uani 1 1 d . . .
H83 H 0.6778 0.4044 0.6732 0.02 Uiso 1 1 calc R B .
C84 C 0.74931(6) 0.44833(6) 0.65064(5) 0.0166(2) Uani 1 1 d . B .
C841 C 0.74024(7) 0.41243(6) 0.59774(5) 0.0199(2) Uani 1 1 d D . .
C842 C 0.67757(9) 0.36930(8) 0.58204(7) 0.0246(4) Uani 0.843(2) 1 d P B 1
H84A H 0.6736 0.3475 0.548 0.037 Uiso 0.843(2) 1 calc PR D 1
H84B H 0.6367 0.3937 0.5766 0.037 Uiso 0.843(2) 1 calc PR D 1
H84C H 0.683 0.3396 0.6116 0.037 Uiso 0.843(2) 1 calc PR D 1
C843 C 0.80264(9) 0.37174(8) 0.60692(7) 0.0248(4) Uani 0.843(2) 1 d P B 1
H84D H 0.8067 0.3429 0.6369 0.037 Uiso 0.843(2) 1 calc PR D 1
H84E H 0.8431 0.3974 0.6165 0.037 Uiso 0.843(2) 1 calc PR D 1
H84F H 0.7978 0.3489 0.5732 0.037 Uiso 0.843(2) 1 calc PR D 1
C844 C 0.73155(11) 0.45567(8) 0.55026(7) 0.0287(4) Uani 0.843(2) 1 d P B 1
H84G H 0.7252 0.432 0.5167 0.043 Uiso 0.843(2) 1 calc PR D 1
H84H H 0.7719 0.4814 0.5581 0.043 Uiso 0.843(2) 1 calc PR D 1
H84I H 0.6919 0.4817 0.5452 0.043 Uiso 0.843(2) 1 calc PR D 1
C845 C 0.7361(7) 0.3483(4) 0.6031(5) 0.042(3) Uani 0.157(2) 1 d PD B 2
H84J H 0.6946 0.3381 0.6103 0.063 Uiso 0.157(2) 1 calc PR D 2
H84K H 0.7752 0.3339 0.6336 0.063 Uiso 0.157(2) 1 calc PR D 2
H84L H 0.7355 0.3284 0.569 0.063 Uiso 0.157(2) 1 calc PR D 2
C846 C 0.8007(5) 0.4278(5) 0.5736(4) 0.030(2) Uani 0.157(2) 1 d PD B 2
H84M H 0.8436 0.4124 0.599 0.045 Uiso 0.157(2) 1 calc PR D 2
H84N H 0.8037 0.4723 0.5696 0.045 Uiso 0.157(2) 1 calc PR D 2
H84O H 0.7909 0.4081 0.5377 0.045 Uiso 0.157(2) 1 calc PR D 2
C847 C 0.6791(5) 0.4430(5) 0.5531(4) 0.034(2) Uani 0.157(2) 1 d PD B 2
H84P H 0.6747 0.4261 0.5169 0.052 Uiso 0.157(2) 1 calc PR D 2
H84Q H 0.6864 0.4873 0.553 0.052 Uiso 0.157(2) 1 calc PR D 2
H84R H 0.6377 0.4348 0.5612 0.052 Uiso 0.157(2) 1 calc PR D 2
C85 C 0.79691(6) 0.49538(6) 0.66735(5) 0.0173(2) Uani 1 1 d . . .
H85 H 0.8238 0.5046 0.6454 0.021 Uiso 1 1 calc R B .
C86 C 0.80654(6) 0.52943(5) 0.71511(5) 0.0149(2) Uani 1 1 d . B .
C8 C 0.85604(6) 0.58245(6) 0.73007(5) 0.0165(2) Uani 1 1 d . . .
H8A H 0.8907 0.5764 0.7126 0.02 Uiso 1 1 calc R B .
H8B H 0.8792 0.5832 0.7704 0.02 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C12 1.3923(18) . ?
C11 O11 1.3941(15) . ?
C11 C16 1.4055(18) . ?
O11 C111 1.4254(15) . ?
C111 C112 1.5335(19) . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?
C112 O112 1.2317(17) . ?
C112 N113 1.3473(16) . ?
N113 C114 1.4674(18) . ?
N113 C116 1.4700(18) . ?
C114 C115 1.524(2) . ?
C114 H11C 0.99 . ?
C114 H11D 0.99 . ?
C115 H11E 0.98 . ?
C115 H11F 0.98 . ?
C115 H11G 0.98 . ?
C116 C117 1.515(2) . ?
C116 H11H 0.99 . ?
C116 H11I 0.99 . ?
C117 H11J 0.98 . ?
C117 H11K 0.98 . ?
C117 H11L 0.98 . ?
C12 C13 1.3969(18) . ?
C12 C2 1.5187(18) . ?
C13 C14 1.3916(18) . ?
C13 H13 0.95 . ?
C14 C15 1.3959(19) . ?
C14 C141 1.5295(18) . ?
C141 C142 1.528(2) . ?
C141 C143 1.534(2) . ?
C141 C144 1.535(2) . ?
C142 H14A 0.98 . ?
C142 H14B 0.98 . ?
C142 H14C 0.98 . ?
C143 H14D 0.98 . ?
C143 H14E 0.98 . ?
C143 H14F 0.98 . ?
C144 H14G 0.98 . ?
C144 H14H 0.98 . ?
C144 H14I 0.98 . ?
C15 C16 1.3928(18) . ?
C15 H15 0.95 . ?
C16 C1 1.5195(19) . ?
C1 C42 1.5217(19) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C21 O21 1.3879(15) . ?
C21 C26 1.3953(18) . ?
C21 C22 1.3977(18) . ?
O21 C211 1.4168(16) . ?
C211 C212 1.475(2) . ?
C211 H21A 0.99 . ?
C211 H21B 0.99 . ?
C212 N213 1.142(2) . ?
C22 C23 1.3952(18) . ?
C22 C3 1.5172(19) . ?
C23 C24 1.399(2) . ?
C23 H23 0.95 . ?
C24 C25 1.393(2) . ?
C24 C241 1.5351(19) . ?
C241 C244 1.527(3) . ?
C241 C243 1.533(2) . ?
C241 C242 1.537(2) . ?
C242 H24A 0.98 . ?
C242 H24B 0.98 . ?
C242 H24C 0.98 . ?
C243 H24D 0.98 . ?
C243 H24E 0.98 . ?
C243 H24F 0.98 . ?
C244 H24G 0.98 . ?
C244 H24H 0.98 . ?
C244 H24I 0.98 . ?
C25 C26 1.3995(19) . ?
C25 H25 0.95 . ?
C26 C2 1.5170(19) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C31 O31 1.3946(15) . ?
C31 C36 1.3958(17) . ?
C31 C32 1.3994(17) . ?
O31 C311 1.4205(16) . ?
C311 C312 1.5359(18) . ?
C311 H31A 0.99 . ?
C311 H31B 0.99 . ?
C312 O312 1.2238(17) . ?
C312 N313 1.3472(17) . ?
N313 C314 1.4577(18) . ?
N313 C316 1.4668(18) . ?
C314 C315 1.504(3) . ?
C314 H31C 0.99 . ?
C314 H31D 0.99 . ?
C315 H31E 0.98 . ?
C315 H31F 0.98 . ?
C315 H31G 0.98 . ?
C316 C317 1.510(2) . ?
C316 H31H 0.99 . ?
C316 H31I 0.99 . ?
C317 H31J 0.98 . ?
C317 H31K 0.98 . ?
C317 H31L 0.98 . ?
C32 C33 1.3949(17) . ?
C32 C4 1.5213(17) . ?
C33 C34 1.3980(17) . ?
C33 H33 0.95 . ?
C34 C35 1.3941(18) . ?
C34 C341 1.5296(18) . ?
C341 C344 1.537(2) . ?
C341 C343 1.537(2) . ?
C341 C342 1.538(2) . ?
C342 H34A 0.98 . ?
C342 H34B 0.98 . ?
C342 H34C 0.98 . ?
C343 H34D 0.98 . ?
C343 H34E 0.98 . ?
C343 H34F 0.98 . ?
C344 H34G 0.98 . ?
C344 H34H 0.98 . ?
C344 H34I 0.98 . ?
C35 C36 1.3895(18) . ?
C35 H35 0.95 . ?
C36 C3 1.5195(17) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C41 O41 1.3897(15) . ?
C41 C42 1.3971(18) . ?
C41 C46 1.3975(17) . ?
O41 C411 1.4231(16) . ?
C411 C412 1.470(2) . ?
C411 H41A 0.99 . ?
C411 H41B 0.99 . ?
C412 N413 1.143(2) . ?
C42 C43 1.3943(18) . ?
C43 C44 1.395(2) . ?
C43 H43 0.95 . ?
C44 C45 1.3968(19) . ?
C44 C441 1.5336(19) . ?
C441 C447 1.478(5) . ?
C441 C443 1.479(3) . ?
C441 C444 1.508(3) . ?
C441 C445 1.535(4) . ?
C441 C442 1.589(3) . ?
C441 C446 1.644(4) . ?
C442 H44A 0.98 . ?
C442 H44B 0.98 . ?
C442 H44C 0.98 . ?
C443 H44D 0.98 . ?
C443 H44E 0.98 . ?
C443 H44F 0.98 . ?
C444 H44G 0.98 . ?
C444 H44H 0.98 . ?
C444 H44I 0.98 . ?
C445 H44J 0.98 . ?
C445 H44K 0.98 . ?
C445 H44L 0.98 . ?
C446 H44M 0.98 . ?
C446 H44N 0.98 . ?
C446 H44O 0.98 . ?
C447 H44P 0.98 . ?
C447 H44Q 0.98 . ?
C447 H44R 0.98 . ?
C45 C46 1.3936(17) . ?
C45 H45 0.95 . ?
C46 C4 1.5177(18) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C51 O51 1.3891(14) . ?
C51 C52 1.3953(17) . ?
C51 C56 1.3999(17) . ?
O51 C511 1.4253(15) . ?
C511 C512 1.5328(18) . ?
C511 H51A 0.99 . ?
C511 H51B 0.99 . ?
C512 O512 1.2275(16) . ?
C512 N513 1.3506(16) . ?
N513 C514 1.4661(17) . ?
N513 C516 1.4700(17) . ?
C514 C515 1.522(2) . ?
C514 H51C 0.99 . ?
C514 H51D 0.99 . ?
C515 H51E 0.98 . ?
C515 H51F 0.98 . ?
C515 H51G 0.98 . ?
C516 C517 1.516(2) . ?
C516 H51H 0.99 . ?
C516 H51I 0.99 . ?
C517 H51J 0.98 . ?
C517 H51K 0.98 . ?
C517 H51L 0.98 . ?
C52 C53 1.3954(17) . ?
C52 C6 1.5178(17) . ?
C53 C54 1.3947(18) . ?
C53 H53 0.95 . ?
C54 C55 1.3941(18) . ?
C54 C541 1.5286(18) . ?
C541 C545 1.472(14) . ?
C541 C543 1.496(6) . ?
C541 C544 1.510(11) . ?
C541 C547 1.545(12) . ?
C541 C546 1.584(7) . ?
C541 C542 1.589(14) . ?
C542 H54A 0.98 . ?
C542 H54B 0.98 . ?
C542 H54C 0.98 . ?
C543 H54D 0.98 . ?
C543 H54E 0.98 . ?
C543 H54F 0.98 . ?
C544 H54G 0.98 . ?
C544 H54H 0.98 . ?
C544 H54I 0.98 . ?
C545 H54J 0.98 . ?
C545 H54K 0.98 . ?
C545 H54L 0.98 . ?
C546 H54M 0.98 . ?
C546 H54N 0.98 . ?
C546 H54O 0.98 . ?
C547 H54P 0.98 . ?
C547 H54Q 0.98 . ?
C547 H54R 0.98 . ?
C55 C56 1.3908(17) . ?
C55 H55 0.95 . ?
C56 C5 1.5186(17) . ?
C5 C82 1.5188(17) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C61 O61 1.3902(14) . ?
C61 C66 1.3942(17) . ?
C61 C62 1.3976(18) . ?
O61 C611 1.4086(16) . ?
C611 C612 1.479(2) . ?
C611 H61A 0.99 . ?
C611 H61B 0.99 . ?
C612 N613 1.1400(19) . ?
C62 C63 1.3953(17) . ?
C62 C7 1.5206(18) . ?
C63 C64 1.4004(19) . ?
C63 H63 0.95 . ?
C64 C65 1.3924(19) . ?
C64 C641 1.5336(18) . ?
C641 C644 1.531(2) . ?
C641 C643 1.533(2) . ?
C641 C642 1.533(2) . ?
C642 H64A 0.98 . ?
C642 H64B 0.98 . ?
C642 H64C 0.98 . ?
C643 H64D 0.98 . ?
C643 H64E 0.98 . ?
C643 H64F 0.98 . ?
C644 H64G 0.98 . ?
C644 H64H 0.98 . ?
C644 H64I 0.98 . ?
C65 C66 1.3965(17) . ?
C65 H65 0.95 . ?
C66 C6 1.5167(18) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C71 O71 1.3944(14) . ?
C71 C76 1.3953(17) . ?
C71 C72 1.4004(17) . ?
O71 C711 1.4220(15) . ?
C711 C722 1.35(2) . ?
C711 C712 1.537(3) . ?
C711 H71A 0.99 . ?
C711 H71B 0.99 . ?
C712 O712 1.229(3) . ?
C712 N713 1.348(4) . ?
N713 C714 1.458(4) . ?
N713 C716 1.467(2) . ?
C714 C715 1.516(4) . ?
C714 H71C 0.99 . ?
C714 H71D 0.99 . ?
C715 H71E 0.98 . ?
C715 H71F 0.98 . ?
C715 H71G 0.98 . ?
C716 C717 1.501(4) . ?
C716 H71H 0.99 . ?
C716 H71I 0.99 . ?
C717 H71J 0.98 . ?
C717 H71K 0.98 . ?
C717 H71L 0.98 . ?
C722 O722 1.219(10) . ?
C722 N723 1.40(2) . ?
N723 C724 1.440(15) . ?
N723 C726 1.458(12) . ?
C724 C725 1.482(16) . ?
C724 H72A 0.99 . ?
C724 H72B 0.99 . ?
C725 H72C 0.98 . ?
C725 H72D 0.98 . ?
C725 H72E 0.98 . ?
C726 C727 1.490(13) . ?
C726 H72F 0.99 . ?
C726 H72G 0.99 . ?
C727 H72H 0.98 . ?
C727 H72I 0.98 . ?
C727 H72J 0.98 . ?
C72 C73 1.3913(17) . ?
C72 C8 1.5218(17) . ?
C73 C74 1.4008(18) . ?
C73 H73 0.95 . ?
C74 C75 1.3946(17) . ?
C74 C741 1.5325(18) . ?
C741 C742 1.534(2) . ?
C741 C744 1.534(2) . ?
C741 C743 1.536(2) . ?
C742 H74A 0.98 . ?
C742 H74B 0.98 . ?
C742 H74C 0.98 . ?
C743 H74D 0.98 . ?
C743 H74E 0.98 . ?
C743 H74F 0.98 . ?
C744 H74G 0.98 . ?
C744 H74H 0.98 . ?
C744 H74I 0.98 . ?
C75 C76 1.3914(17) . ?
C75 H75 0.95 . ?
C76 C7 1.5192(17) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C81 O81 1.3913(14) . ?
C81 C82 1.3970(17) . ?
C81 C86 1.3971(17) . ?
O81 C811 1.4193(16) . ?
C811 C812 1.472(2) . ?
C811 H81A 0.99 . ?
C811 H81B 0.99 . ?
C812 N813 1.139(2) . ?
C82 C83 1.3927(17) . ?
C83 C84 1.3951(18) . ?
C83 H83 0.95 . ?
C84 C85 1.3974(18) . ?
C84 C841 1.5321(17) . ?
C841 C845 1.412(10) . ?
C841 C844 1.511(2) . ?
C841 C843 1.536(2) . ?
C841 C847 1.558(9) . ?
C841 C842 1.559(2) . ?
C841 C846 1.632(9) . ?
C842 H84A 0.98 . ?
C842 H84B 0.98 . ?
C842 H84C 0.98 . ?
C843 H84D 0.98 . ?
C843 H84E 0.98 . ?
C843 H84F 0.98 . ?
C844 H84G 0.98 . ?
C844 H84H 0.98 . ?
C844 H84I 0.98 . ?
C845 H84J 0.98 . ?
C845 H84K 0.98 . ?
C845 H84L 0.98 . ?
C846 H84M 0.98 . ?
C846 H84N 0.98 . ?
C846 H84O 0.98 . ?
C847 H84P 0.98 . ?
C847 H84Q 0.98 . ?
C847 H84R 0.98 . ?
C85 C86 1.3969(17) . ?
C85 H85 0.95 . ?
C86 C8 1.5175(17) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 C11 O11 121.29(11) . . ?
C12 C11 C16 120.28(11) . . ?
O11 C11 C16 118.30(12) . . ?
C11 O11 C111 116.83(10) . . ?
O11 C111 C112 108.85(11) . . ?
O11 C111 H11A 109.9 . . ?
C112 C111 H11A 109.9 . . ?
O11 C111 H11B 109.9 . . ?
C112 C111 H11B 109.9 . . ?
H11A C111 H11B 108.3 . . ?
O112 C112 N113 122.35(13) . . ?
O112 C112 C111 120.71(11) . . ?
N113 C112 C111 116.94(12) . . ?
C112 N113 C114 125.18(12) . . ?
C112 N113 C116 118.12(12) . . ?
C114 N113 C116 116.61(11) . . ?
N113 C114 C115 112.23(13) . . ?
N113 C114 H11C 109.2 . . ?
C115 C114 H11C 109.2 . . ?
N113 C114 H11D 109.2 . . ?
C115 C114 H11D 109.2 . . ?
H11C C114 H11D 107.9 . . ?
C114 C115 H11E 109.5 . . ?
C114 C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C114 C115 H11G 109.5 . . ?
H11E C115 H11G 109.5 . . ?
H11F C115 H11G 109.5 . . ?
N113 C116 C117 111.34(12) . . ?
N113 C116 H11H 109.4 . . ?
C117 C116 H11H 109.4 . . ?
N113 C116 H11I 109.4 . . ?
C117 C116 H11I 109.4 . . ?
H11H C116 H11I 108 . . ?
C116 C117 H11J 109.5 . . ?
C116 C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C116 C117 H11L 109.5 . . ?
H11J C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
C11 C12 C13 119.16(12) . . ?
C11 C12 C2 123.60(12) . . ?
C13 C12 C2 117.18(12) . . ?
C14 C13 C12 122.28(12) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 116.88(12) . . ?
C13 C14 C141 123.06(12) . . ?
C15 C14 C141 120.01(11) . . ?
C142 C141 C14 112.15(11) . . ?
C142 C141 C143 108.44(13) . . ?
C14 C141 C143 109.00(12) . . ?
C142 C141 C144 107.95(13) . . ?
C14 C141 C144 109.84(12) . . ?
C143 C141 C144 109.42(13) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C16 C15 C14 122.93(12) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C15 C16 C11 118.31(12) . . ?
C15 C16 C1 118.62(12) . . ?
C11 C16 C1 122.98(12) . . ?
C16 C1 C42 109.65(10) . . ?
C16 C1 H1A 109.7 . . ?
C42 C1 H1A 109.7 . . ?
C16 C1 H1B 109.7 . . ?
C42 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O21 C21 C26 117.20(11) . . ?
O21 C21 C22 120.74(11) . . ?
C26 C21 C22 121.83(12) . . ?
C21 O21 C211 116.48(10) . . ?
O21 C211 C212 113.09(11) . . ?
O21 C211 H21A 109 . . ?
C212 C211 H21A 109 . . ?
O21 C211 H21B 109 . . ?
C212 C211 H21B 109 . . ?
H21A C211 H21B 107.8 . . ?
N213 C212 C211 178.61(17) . . ?
C23 C22 C21 117.76(12) . . ?
C23 C22 C3 120.20(12) . . ?
C21 C22 C3 122.01(11) . . ?
C22 C23 C24 122.50(13) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 117.63(12) . . ?
C25 C24 C241 122.90(13) . . ?
C23 C24 C241 119.47(13) . . ?
C244 C241 C243 108.00(14) . . ?
C244 C241 C24 112.50(14) . . ?
C243 C241 C24 109.84(12) . . ?
C244 C241 C242 108.43(14) . . ?
C243 C241 C242 109.48(15) . . ?
C24 C241 C242 108.55(12) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C24 C25 C26 122.03(13) . . ?
C24 C25 H25 119 . . ?
C26 C25 H25 119 . . ?
C21 C26 C25 118.24(12) . . ?
C21 C26 C2 120.83(11) . . ?
C25 C26 C2 120.93(12) . . ?
C26 C2 C12 113.03(10) . . ?
C26 C2 H2A 109 . . ?
C12 C2 H2A 109 . . ?
C26 C2 H2B 109 . . ?
C12 C2 H2B 109 . . ?
H2A C2 H2B 107.8 . . ?
O31 C31 C36 118.57(11) . . ?
O31 C31 C32 120.66(11) . . ?
C36 C31 C32 120.71(11) . . ?
C31 O31 C311 114.66(10) . . ?
O31 C311 C312 109.65(11) . . ?
O31 C311 H31A 109.7 . . ?
C312 C311 H31A 109.7 . . ?
O31 C311 H31B 109.7 . . ?
C312 C311 H31B 109.7 . . ?
H31A C311 H31B 108.2 . . ?
O312 C312 N313 121.95(12) . . ?
O312 C312 C311 121.58(12) . . ?
N313 C312 C311 116.47(12) . . ?
C312 N313 C314 124.68(12) . . ?
C312 N313 C316 118.90(12) . . ?
C314 N313 C316 116.41(11) . . ?
N313 C314 C315 112.86(14) . . ?
N313 C314 H31C 109 . . ?
C315 C314 H31C 109 . . ?
N313 C314 H31D 109 . . ?
C315 C314 H31D 109 . . ?
H31C C314 H31D 107.8 . . ?
C314 C315 H31E 109.5 . . ?
C314 C315 H31F 109.5 . . ?
H31E C315 H31F 109.5 . . ?
C314 C315 H31G 109.5 . . ?
H31E C315 H31G 109.5 . . ?
H31F C315 H31G 109.5 . . ?
N313 C316 C317 112.37(13) . . ?
N313 C316 H31H 109.1 . . ?
C317 C316 H31H 109.1 . . ?
N313 C316 H31I 109.1 . . ?
C317 C316 H31I 109.1 . . ?
H31H C316 H31I 107.9 . . ?
C316 C317 H31J 109.5 . . ?
C316 C317 H31K 109.5 . . ?
H31J C317 H31K 109.5 . . ?
C316 C317 H31L 109.5 . . ?
H31J C317 H31L 109.5 . . ?
H31K C317 H31L 109.5 . . ?
C33 C32 C31 118.16(11) . . ?
C33 C32 C4 119.32(11) . . ?
C31 C32 C4 122.36(11) . . ?
C32 C33 C34 122.70(11) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C35 C34 C33 116.99(12) . . ?
C35 C34 C341 121.85(12) . . ?
C33 C34 C341 121.07(11) . . ?
C34 C341 C344 111.94(12) . . ?
C34 C341 C343 108.36(12) . . ?
C344 C341 C343 108.73(13) . . ?
C34 C341 C342 110.79(11) . . ?
C344 C341 C342 108.23(12) . . ?
C343 C341 C342 108.74(13) . . ?
C341 C342 H34A 109.5 . . ?
C341 C342 H34B 109.5 . . ?
H34A C342 H34B 109.5 . . ?
C341 C342 H34C 109.5 . . ?
H34A C342 H34C 109.5 . . ?
H34B C342 H34C 109.5 . . ?
C341 C343 H34D 109.5 . . ?
C341 C343 H34E 109.5 . . ?
H34D C343 H34E 109.5 . . ?
C341 C343 H34F 109.5 . . ?
H34D C343 H34F 109.5 . . ?
H34E C343 H34F 109.5 . . ?
C341 C344 H34G 109.5 . . ?
C341 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C341 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C36 C35 C34 122.28(12) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C31 119.01(11) . . ?
C35 C36 C3 118.78(11) . . ?
C31 C36 C3 122.17(12) . . ?
C22 C3 C36 111.78(10) . . ?
C22 C3 H3A 109.3 . . ?
C36 C3 H3A 109.3 . . ?
C22 C3 H3B 109.3 . . ?
C36 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
O41 C41 C42 119.13(11) . . ?
O41 C41 C46 118.80(11) . . ?
C42 C41 C46 121.96(11) . . ?
C41 O41 C411 114.04(10) . . ?
O41 C411 C412 110.38(12) . . ?
O41 C411 H41A 109.6 . . ?
C412 C411 H41A 109.6 . . ?
O41 C411 H41B 109.6 . . ?
C412 C411 H41B 109.6 . . ?
H41A C411 H41B 108.1 . . ?
N413 C412 C411 178.97(18) . . ?
C43 C42 C41 117.67(12) . . ?
C43 C42 C1 121.05(12) . . ?
C41 C42 C1 121.02(11) . . ?
C42 C43 C44 122.65(12) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 H43 118.7 . . ?
C43 C44 C45 117.41(12) . . ?
C43 C44 C441 121.86(13) . . ?
C45 C44 C441 120.72(13) . . ?
C443 C441 C444 113.77(18) . . ?
C447 C441 C44 111.7(2) . . ?
C443 C441 C44 108.78(15) . . ?
C444 C441 C44 108.80(13) . . ?
C447 C441 C445 113.2(3) . . ?
C44 C441 C445 112.14(19) . . ?
C443 C441 C442 108.88(19) . . ?
C444 C441 C442 106.31(18) . . ?
C44 C441 C442 110.27(14) . . ?
C447 C441 C446 104.9(3) . . ?
C44 C441 C446 112.41(18) . . ?
C445 C441 C446 101.8(3) . . ?
C441 C442 H44A 109.5 . . ?
C441 C442 H44B 109.5 . . ?
C441 C442 H44C 109.5 . . ?
C441 C443 H44D 109.5 . . ?
C441 C443 H44E 109.5 . . ?
C441 C443 H44F 109.5 . . ?
C441 C444 H44G 109.5 . . ?
C441 C444 H44H 109.5 . . ?
C441 C444 H44I 109.5 . . ?
C441 C445 H44J 109.5 . . ?
C441 C445 H44K 109.5 . . ?
H44J C445 H44K 109.5 . . ?
C441 C445 H44L 109.5 . . ?
H44J C445 H44L 109.5 . . ?
H44K C445 H44L 109.5 . . ?
C441 C446 H44M 109.5 . . ?
C441 C446 H44N 109.5 . . ?
H44M C446 H44N 109.5 . . ?
C441 C446 H44O 109.5 . . ?
H44M C446 H44O 109.5 . . ?
H44N C446 H44O 109.5 . . ?
C441 C447 H44P 109.5 . . ?
C441 C447 H44Q 109.5 . . ?
H44P C447 H44Q 109.5 . . ?
C441 C447 H44R 109.5 . . ?
H44P C447 H44R 109.5 . . ?
H44Q C447 H44R 109.5 . . ?
C46 C45 C44 122.33(12) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C41 117.96(12) . . ?
C45 C46 C4 121.17(11) . . ?
C41 C46 C4 120.69(11) . . ?
C46 C4 C32 109.90(10) . . ?
C46 C4 H4A 109.7 . . ?
C32 C4 H4A 109.7 . . ?
C46 C4 H4B 109.7 . . ?
C32 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O51 C51 C52 120.86(11) . . ?
O51 C51 C56 118.72(11) . . ?
C52 C51 C56 120.17(11) . . ?
C51 O51 C511 116.46(10) . . ?
O51 C511 C512 108.47(10) . . ?
O51 C511 H51A 110 . . ?
C512 C511 H51A 110 . . ?
O51 C511 H51B 110 . . ?
C512 C511 H51B 110 . . ?
H51A C511 H51B 108.4 . . ?
O512 C512 N513 123.11(12) . . ?
O512 C512 C511 120.45(11) . . ?
N513 C512 C511 116.44(11) . . ?
C512 N513 C514 124.83(11) . . ?
C512 N513 C516 118.63(11) . . ?
C514 N513 C516 116.54(11) . . ?
N513 C514 C515 113.02(12) . . ?
N513 C514 H51C 109 . . ?
C515 C514 H51C 109 . . ?
N513 C514 H51D 109 . . ?
C515 C514 H51D 109 . . ?
H51C C514 H51D 107.8 . . ?
C514 C515 H51E 109.5 . . ?
C514 C515 H51F 109.5 . . ?
H51E C515 H51F 109.5 . . ?
C514 C515 H51G 109.5 . . ?
H51E C515 H51G 109.5 . . ?
H51F C515 H51G 109.5 . . ?
N513 C516 C517 111.94(12) . . ?
N513 C516 H51H 109.2 . . ?
C517 C516 H51H 109.2 . . ?
N513 C516 H51I 109.2 . . ?
C517 C516 H51I 109.2 . . ?
H51H C516 H51I 107.9 . . ?
C516 C517 H51J 109.5 . . ?
C516 C517 H51K 109.5 . . ?
H51J C517 H51K 109.5 . . ?
C516 C517 H51L 109.5 . . ?
H51J C517 H51L 109.5 . . ?
H51K C517 H51L 109.5 . . ?
C51 C52 C53 119.31(11) . . ?
C51 C52 C6 122.56(11) . . ?
C53 C52 C6 117.93(11) . . ?
C54 C53 C52 122.08(12) . . ?
C54 C53 H53 119 . . ?
C52 C53 H53 119 . . ?
C55 C54 C53 116.87(11) . . ?
C55 C54 C541 120.64(11) . . ?
C53 C54 C541 122.18(12) . . ?
C543 C541 C544 109.2(4) . . ?
C545 C541 C54 109.8(6) . . ?
C543 C541 C54 113.1(3) . . ?
C544 C541 C54 111.7(4) . . ?
C545 C541 C547 107.3(6) . . ?
C54 C541 C547 112.6(4) . . ?
C545 C541 C546 110.4(4) . . ?
C54 C541 C546 108.8(3) . . ?
C547 C541 C546 108.0(4) . . ?
C543 C541 C542 106.5(5) . . ?
C544 C541 C542 110.6(5) . . ?
C54 C541 C542 105.7(5) . . ?
C541 C542 H54A 109.5 . . ?
C541 C542 H54B 109.5 . . ?
C541 C542 H54C 109.5 . . ?
C541 C543 H54D 109.5 . . ?
C541 C543 H54E 109.5 . . ?
C541 C543 H54F 109.5 . . ?
C541 C544 H54G 109.5 . . ?
C541 C544 H54H 109.5 . . ?
C541 C544 H54I 109.5 . . ?
C541 C545 H54J 109.5 . . ?
C541 C545 H54K 109.5 . . ?
H54J C545 H54K 109.5 . . ?
C541 C545 H54L 109.5 . . ?
H54J C545 H54L 109.5 . . ?
H54K C545 H54L 109.5 . . ?
C541 C546 H54M 109.5 . . ?
C541 C546 H54N 109.5 . . ?
H54M C546 H54N 109.5 . . ?
C541 C546 H54O 109.5 . . ?
H54M C546 H54O 109.5 . . ?
H54N C546 H54O 109.5 . . ?
C541 C547 H54P 109.5 . . ?
C541 C547 H54Q 109.5 . . ?
H54P C547 H54Q 109.5 . . ?
C541 C547 H54R 109.5 . . ?
H54P C547 H54R 109.5 . . ?
H54Q C547 H54R 109.5 . . ?
C56 C55 C54 122.95(11) . . ?
C56 C55 H55 118.5 . . ?
C54 C55 H55 118.5 . . ?
C55 C56 C51 118.58(11) . . ?
C55 C56 C5 118.95(11) . . ?
C51 C56 C5 122.28(11) . . ?
C56 C5 C82 108.14(10) . . ?
C56 C5 H5A 110.1 . . ?
C82 C5 H5A 110.1 . . ?
C56 C5 H5B 110.1 . . ?
C82 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
O61 C61 C66 117.71(11) . . ?
O61 C61 C62 120.18(11) . . ?
C66 C61 C62 121.92(11) . . ?
C61 O61 C611 115.46(10) . . ?
O61 C611 C612 113.42(11) . . ?
O61 C611 H61A 108.9 . . ?
C612 C611 H61A 108.9 . . ?
O61 C611 H61B 108.9 . . ?
C612 C611 H61B 108.9 . . ?
H61A C611 H61B 107.7 . . ?
N613 C612 C611 177.49(17) . . ?
C63 C62 C61 117.62(11) . . ?
C63 C62 C7 120.26(11) . . ?
C61 C62 C7 122.10(11) . . ?
C62 C63 C64 122.49(12) . . ?
C62 C63 H63 118.8 . . ?
C64 C63 H63 118.8 . . ?
C65 C64 C63 117.59(11) . . ?
C65 C64 C641 122.35(12) . . ?
C63 C64 C641 120.06(12) . . ?
C644 C641 C643 108.20(13) . . ?
C644 C641 C642 108.45(13) . . ?
C643 C641 C642 110.36(13) . . ?
C644 C641 C64 112.28(12) . . ?
C643 C641 C64 108.88(11) . . ?
C642 C641 C64 108.67(11) . . ?
C641 C642 H64A 109.5 . . ?
C641 C642 H64B 109.5 . . ?
H64A C642 H64B 109.5 . . ?
C641 C642 H64C 109.5 . . ?
H64A C642 H64C 109.5 . . ?
H64B C642 H64C 109.5 . . ?
C641 C643 H64D 109.5 . . ?
C641 C643 H64E 109.5 . . ?
H64D C643 H64E 109.5 . . ?
C641 C643 H64F 109.5 . . ?
H64D C643 H64F 109.5 . . ?
H64E C643 H64F 109.5 . . ?
C641 C644 H64G 109.5 . . ?
C641 C644 H64H 109.5 . . ?
H64G C644 H64H 109.5 . . ?
C641 C644 H64I 109.5 . . ?
H64G C644 H64I 109.5 . . ?
H64H C644 H64I 109.5 . . ?
C64 C65 C66 122.03(12) . . ?
C64 C65 H65 119 . . ?
C66 C65 H65 119 . . ?
C61 C66 C65 118.30(11) . . ?
C61 C66 C6 121.01(11) . . ?
C65 C66 C6 120.65(11) . . ?
C66 C6 C52 111.42(10) . . ?
C66 C6 H6A 109.3 . . ?
C52 C6 H6A 109.3 . . ?
C66 C6 H6B 109.3 . . ?
C52 C6 H6B 109.3 . . ?
H6A C6 H6B 108 . . ?
O71 C71 C76 118.94(10) . . ?
O71 C71 C72 120.19(11) . . ?
C76 C71 C72 120.86(11) . . ?
C71 O71 C711 111.60(9) . . ?
C722 C711 O71 109.1(8) . . ?
O71 C711 C712 109.01(16) . . ?
C722 C711 H71A 120.3 . . ?
O71 C711 H71A 109.9 . . ?
C712 C711 H71A 109.9 . . ?
C722 C711 H71B 98.6 . . ?
O71 C711 H71B 109.9 . . ?
C712 C711 H71B 109.9 . . ?
H71A C711 H71B 108.3 . . ?
O712 C712 N713 124.2(3) . . ?
O712 C712 C711 120.4(3) . . ?
N713 C712 C711 115.4(2) . . ?
C712 N713 C714 125.3(3) . . ?
C712 N713 C716 117.4(2) . . ?
C714 N713 C716 117.3(3) . . ?
N713 C714 C715 110.8(3) . . ?
N713 C714 H71C 109.5 . . ?
C715 C714 H71C 109.5 . . ?
N713 C714 H71D 109.5 . . ?
C715 C714 H71D 109.5 . . ?
H71C C714 H71D 108.1 . . ?
N713 C716 C717 111.6(2) . . ?
N713 C716 H71H 109.3 . . ?
C717 C716 H71H 109.3 . . ?
N713 C716 H71I 109.3 . . ?
C717 C716 H71I 109.3 . . ?
H71H C716 H71I 108 . . ?
O722 C722 C711 125.3(18) . . ?
O722 C722 N723 113.0(18) . . ?
C711 C722 N723 121.6(12) . . ?
C722 N723 C724 117.5(14) . . ?
C722 N723 C726 123.4(10) . . ?
C724 N723 C726 118.9(13) . . ?
N723 C724 C725 114.8(16) . . ?
N723 C724 H72A 108.6 . . ?
C725 C724 H72A 108.6 . . ?
N723 C724 H72B 108.6 . . ?
C725 C724 H72B 108.6 . . ?
H72A C724 H72B 107.5 . . ?
C724 C725 H72C 109.5 . . ?
C724 C725 H72D 109.5 . . ?
H72C C725 H72D 109.5 . . ?
C724 C725 H72E 109.5 . . ?
H72C C725 H72E 109.5 . . ?
H72D C725 H72E 109.5 . . ?
N723 C726 C727 115.5(11) . . ?
N723 C726 H72F 108.4 . . ?
C727 C726 H72F 108.4 . . ?
N723 C726 H72G 108.4 . . ?
C727 C726 H72G 108.4 . . ?
H72F C726 H72G 107.5 . . ?
C726 C727 H72H 109.5 . . ?
C726 C727 H72I 109.5 . . ?
H72H C727 H72I 109.5 . . ?
C726 C727 H72J 109.5 . . ?
H72H C727 H72J 109.5 . . ?
H72I C727 H72J 109.5 . . ?
C73 C72 C71 118.16(11) . . ?
C73 C72 C8 119.79(11) . . ?
C71 C72 C8 122.04(11) . . ?
C72 C73 C74 122.59(11) . . ?
C72 C73 H73 118.7 . . ?
C74 C73 H73 118.7 . . ?
C75 C74 C73 117.00(11) . . ?
C75 C74 C741 121.96(11) . . ?
C73 C74 C741 121.03(11) . . ?
C74 C741 C742 110.41(11) . . ?
C74 C741 C744 109.08(12) . . ?
C742 C741 C744 108.89(13) . . ?
C74 C741 C743 111.57(11) . . ?
C742 C741 C743 107.66(12) . . ?
C744 C741 C743 109.18(13) . . ?
C741 C742 H74A 109.5 . . ?
C741 C742 H74B 109.5 . . ?
H74A C742 H74B 109.5 . . ?
C741 C742 H74C 109.5 . . ?
H74A C742 H74C 109.5 . . ?
H74B C742 H74C 109.5 . . ?
C741 C743 H74D 109.5 . . ?
C741 C743 H74E 109.5 . . ?
H74D C743 H74E 109.5 . . ?
C741 C743 H74F 109.5 . . ?
H74D C743 H74F 109.5 . . ?
H74E C743 H74F 109.5 . . ?
C741 C744 H74G 109.5 . . ?
C741 C744 H74H 109.5 . . ?
H74G C744 H74H 109.5 . . ?
C741 C744 H74I 109.5 . . ?
H74G C744 H74I 109.5 . . ?
H74H C744 H74I 109.5 . . ?
C76 C75 C74 122.23(12) . . ?
C76 C75 H75 118.9 . . ?
C74 C75 H75 118.9 . . ?
C75 C76 C71 118.77(11) . . ?
C75 C76 C7 118.73(11) . . ?
C71 C76 C7 122.50(11) . . ?
C76 C7 C62 113.08(10) . . ?
C76 C7 H7A 109 . . ?
C62 C7 H7A 109 . . ?
C76 C7 H7B 109 . . ?
C62 C7 H7B 109 . . ?
H7A C7 H7B 107.8 . . ?
O81 C81 C82 119.11(11) . . ?
O81 C81 C86 118.97(11) . . ?
C82 C81 C86 121.66(11) . . ?
C81 O81 C811 114.78(10) . . ?
O81 C811 C812 111.56(12) . . ?
O81 C811 H81A 109.3 . . ?
C812 C811 H81A 109.3 . . ?
O81 C811 H81B 109.3 . . ?
C812 C811 H81B 109.3 . . ?
H81A C811 H81B 108 . . ?
N813 C812 C811 178.8(2) . . ?
C83 C82 C81 118.17(11) . . ?
C83 C82 C5 120.16(11) . . ?
C81 C82 C5 121.06(11) . . ?
C82 C83 C84 122.46(12) . . ?
C82 C83 H83 118.8 . . ?
C84 C83 H83 118.8 . . ?
C83 C84 C85 117.27(11) . . ?
C83 C84 C841 122.00(12) . . ?
C85 C84 C841 120.72(11) . . ?
C845 C841 C844 134.8(5) . . ?
C845 C841 C84 114.4(5) . . ?
C844 C841 C84 110.53(12) . . ?
C844 C841 C843 110.34(13) . . ?
C84 C841 C843 108.53(11) . . ?
C845 C841 C847 115.7(7) . . ?
C84 C841 C847 105.3(4) . . ?
C844 C841 C842 107.96(13) . . ?
C84 C841 C842 112.28(11) . . ?
C843 C841 C842 107.15(12) . . ?
C845 C841 C846 108.9(7) . . ?
C84 C841 C846 111.1(4) . . ?
C847 C841 C846 100.5(6) . . ?
C841 C842 H84A 109.5 . . ?
C841 C842 H84B 109.5 . . ?
C841 C842 H84C 109.5 . . ?
C841 C843 H84D 109.5 . . ?
C841 C843 H84E 109.5 . . ?
C841 C843 H84F 109.5 . . ?
C841 C844 H84G 109.5 . . ?
C841 C844 H84H 109.5 . . ?
C841 C844 H84I 109.5 . . ?
C841 C845 H84J 109.5 . . ?
C841 C845 H84K 109.5 . . ?
H84J C845 H84K 109.5 . . ?
C841 C845 H84L 109.5 . . ?
H84J C845 H84L 109.5 . . ?
H84K C845 H84L 109.5 . . ?
C841 C846 H84M 109.5 . . ?
C841 C846 H84N 109.5 . . ?
H84M C846 H84N 109.5 . . ?
C841 C846 H84O 109.5 . . ?
H84M C846 H84O 109.5 . . ?
H84N C846 H84O 109.5 . . ?
C841 C847 H84P 109.5 . . ?
C841 C847 H84Q 109.5 . . ?
H84P C847 H84Q 109.5 . . ?
C841 C847 H84R 109.5 . . ?
H84P C847 H84R 109.5 . . ?
H84Q C847 H84R 109.5 . . ?
C86 C85 C84 122.54(12) . . ?
C86 C85 H85 118.7 . . ?
C84 C85 H85 118.7 . . ?
C85 C86 C81 117.84(11) . . ?
C85 C86 C8 120.80(11) . . ?
C81 C86 C8 121.30(11) . . ?
C86 C8 C72 111.62(10) . . ?
C86 C8 H8A 109.3 . . ?
C72 C8 H8A 109.3 . . ?
C86 C8 H8B 109.3 . . ?
C72 C8 H8B 109.3 . . ?
H8A C8 H8B 108 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.138 0.645 0.663 38.2 0.3
2 0.088 0.759 0.144 9.6 0.1
3 0.165 0.867 0.187 15.1 0.1
4 0.362 0.145 0.837 38.2 0.3
5 0.335 0.367 0.313 15.1 0.1
6 0.412 0.259 0.356 9.6 0.1
7 0.588 0.741 0.644 9.8 0.1
8 0.638 0.855 0.163 38.2 0.3
9 0.665 0.633 0.687 14.9 0.1
10 0.862 0.355 0.337 38.2 0.3
11 0.836 0.133 0.813 14.9 0.1
12 0.912 0.241 0.856 9.8 0.1
_platon_squeeze_details          
;
;
#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_modd269
_database_code_depnum_ccdc_archive 'CCDC 1456441'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;

_audit_creation_date             2012-05-09T11:50:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C62 H86 N4 O7'
_chemical_formula_moiety         'C60 H80 N4 O6, C2 H6 O'
_chemical_formula_weight         999.35

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_cell_length_a                   11.3151(8)
_cell_length_b                   15.0871(7)
_cell_length_c                   17.7550(12)
_cell_angle_alpha                86.040(5)
_cell_angle_beta                 80.157(6)
_cell_angle_gamma                76.643(5)
_cell_volume                     2904.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4728
_cell_measurement_theta_min      3.5336
_cell_measurement_theta_max      31.6365

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1185
0 0 1 0.0678
0 1 1 0.1079
0 1 -1 0.0908
0 -1 1 0.08
-1 -1 0 0.2639
1 1 0 0.3752
0 -1 -1 0.1284

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
   'Sun Apr 29 09:34:29 2012'  CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_absorpt_correction_T_min  0.8352
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0049126
_diffrn_orient_matrix_ub_12      -0.0011616
_diffrn_orient_matrix_ub_13      0.0403861
_diffrn_orient_matrix_ub_21      -0.0112336
_diffrn_orient_matrix_ub_22      0.0482533
_diffrn_orient_matrix_ub_23      -0.0004737
_diffrn_orient_matrix_ub_31      -0.0641181
_diffrn_orient_matrix_ub_32      0.0026147
_diffrn_orient_matrix_ub_33      0.0035749
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_number            29154
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_full        29
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             15430
_reflns_number_gt                10152
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0628P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15430
_refine_ls_number_parameters     676
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1626
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.16682(16) 0.34516(12) 0.14571(9) 0.0185(3) Uani 1 1 d . . .
O11 O 0.21716(11) 0.42203(8) 0.13583(7) 0.0198(3) Uani 1 1 d . . .
C111 C 0.18786(17) 0.47710(12) 0.07057(10) 0.0223(4) Uani 1 1 d . . .
H11A H 0.1004 0.5098 0.0797 0.027 Uiso 1 1 calc R . .
H11B H 0.2009 0.4384 0.0257 0.027 Uiso 1 1 calc R . .
C112 C 0.27037(16) 0.54530(12) 0.05510(10) 0.0208(4) Uani 1 1 d . . .
O112 O 0.36193(12) 0.53476(9) 0.08683(7) 0.0258(3) Uani 1 1 d . . .
N113 N 0.23955(14) 0.61448(11) 0.00522(9) 0.0236(3) Uani 1 1 d . . .
C114 C 0.13023(17) 0.62854(13) -0.03206(11) 0.0265(4) Uani 1 1 d . . .
H11C H 0.1108 0.5687 -0.037 0.032 Uiso 1 1 calc R . .
H11D H 0.1492 0.6546 -0.0843 0.032 Uiso 1 1 calc R . .
C115 C 0.01760(18) 0.69125(15) 0.01082(12) 0.0337(5) Uani 1 1 d . . .
H11E H -0.0042 0.6646 0.0618 0.051 Uiso 1 1 calc R . .
H11F H -0.0514 0.6987 -0.0175 0.051 Uiso 1 1 calc R . .
H11G H 0.0358 0.7508 0.0158 0.051 Uiso 1 1 calc R . .
C116 C 0.32449(18) 0.67571(13) -0.01698(11) 0.0272(4) Uani 1 1 d . . .
H11H H 0.3133 0.7028 -0.0684 0.033 Uiso 1 1 calc R . .
H11I H 0.41 0.6394 -0.0206 0.033 Uiso 1 1 calc R . .
C117 C 0.3066(2) 0.75204(15) 0.03822(12) 0.0372(5) Uani 1 1 d . . .
H11J H 0.2232 0.79 0.0406 0.056 Uiso 1 1 calc R . .
H11K H 0.3667 0.7895 0.0204 0.056 Uiso 1 1 calc R . .
H11L H 0.3185 0.7259 0.0892 0.056 Uiso 1 1 calc R . .
C12 C 0.24075(16) 0.26176(12) 0.12150(10) 0.0202(4) Uani 1 1 d . . .
C13 C 0.19149(16) 0.18425(12) 0.13396(10) 0.0210(4) Uani 1 1 d . . .
H13 H 0.2418 0.1272 0.1175 0.025 Uiso 1 1 calc R . .
C14 C 0.07058(17) 0.18798(12) 0.16980(10) 0.0219(4) Uani 1 1 d . . .
C141 C 0.01407(18) 0.10402(13) 0.18185(11) 0.0282(4) Uani 1 1 d . . .
C142 C 0.1102(3) 0.01594(17) 0.1650(2) 0.0757(11) Uani 1 1 d . . .
H14A H 0.0703 -0.0359 0.1741 0.114 Uiso 1 1 calc R . .
H14B H 0.1722 0.0095 0.1986 0.114 Uiso 1 1 calc R . .
H14C H 0.1499 0.0175 0.1115 0.114 Uiso 1 1 calc R . .
C143 C -0.0817(3) 0.11459(19) 0.12821(16) 0.0646(9) Uani 1 1 d . . .
H14D H -0.0406 0.1152 0.075 0.097 Uiso 1 1 calc R . .
H14E H -0.1428 0.1719 0.1382 0.097 Uiso 1 1 calc R . .
H14F H -0.1227 0.0634 0.1373 0.097 Uiso 1 1 calc R . .
C144 C -0.0516(2) 0.09776(16) 0.26358(13) 0.0452(6) Uani 1 1 d . . .
H14G H -0.122 0.1497 0.2728 0.068 Uiso 1 1 calc R . .
H14H H 0.0055 0.0986 0.2992 0.068 Uiso 1 1 calc R . .
H14I H -0.0806 0.0409 0.2715 0.068 Uiso 1 1 calc R . .
C15 C 0.00115(16) 0.27310(12) 0.19515(10) 0.0209(4) Uani 1 1 d . . .
H15 H -0.0806 0.2772 0.221 0.025 Uiso 1 1 calc R . .
C16 C 0.04670(15) 0.35158(12) 0.18415(9) 0.0182(3) Uani 1 1 d . . .
C1 C -0.03007(15) 0.44043(12) 0.21779(10) 0.0199(4) Uani 1 1 d . . .
H1A H -0.0425 0.487 0.1761 0.024 Uiso 1 1 calc R . .
H1B H -0.1119 0.4311 0.2423 0.024 Uiso 1 1 calc R . .
C21 C 0.47125(15) 0.22384(12) 0.20730(10) 0.0185(3) Uani 1 1 d . . .
O21 O 0.40108(11) 0.30741(8) 0.23474(7) 0.0197(3) Uani 1 1 d . . .
C211 C 0.44365(16) 0.38698(12) 0.20766(11) 0.0237(4) Uani 1 1 d . . .
H21A H 0.3829 0.441 0.2295 0.028 Uiso 1 1 calc R . .
H21B H 0.4489 0.3921 0.1514 0.028 Uiso 1 1 calc R . .
C212 C 0.56578(18) 0.38777(13) 0.22748(11) 0.0255(4) Uani 1 1 d . . .
N213 N 0.65921(16) 0.39049(13) 0.24168(11) 0.0377(4) Uani 1 1 d . . .
C22 C 0.54086(15) 0.16738(12) 0.25674(10) 0.0188(3) Uani 1 1 d . . .
C23 C 0.60072(16) 0.07904(12) 0.23417(10) 0.0210(4) Uani 1 1 d . . .
H23 H 0.6484 0.0401 0.2676 0.025 Uiso 1 1 calc R . .
C24 C 0.59242(16) 0.04660(12) 0.16427(10) 0.0217(4) Uani 1 1 d . . .
C241 C 0.64937(17) -0.05188(13) 0.14040(12) 0.0284(4) Uani 1 1 d . . .
C242 C 0.73794(19) -0.10296(13) 0.19345(13) 0.0334(5) Uani 1 1 d . . .
H24A H 0.8046 -0.0712 0.1927 0.05 Uiso 1 1 calc R . .
H24B H 0.7726 -0.1652 0.1759 0.05 Uiso 1 1 calc R . .
H24C H 0.6933 -0.1052 0.2457 0.05 Uiso 1 1 calc R . .
C243 C 0.7210(2) -0.05451(15) 0.05874(12) 0.0386(5) Uani 1 1 d . . .
H24D H 0.6652 -0.0253 0.0232 0.058 Uiso 1 1 calc R . .
H24E H 0.7563 -0.118 0.0448 0.058 Uiso 1 1 calc R . .
H24F H 0.7872 -0.0219 0.056 0.058 Uiso 1 1 calc R . .
C244 C 0.5432(2) -0.10098(15) 0.14436(17) 0.0487(7) Uani 1 1 d . . .
H24G H 0.5004 -0.1022 0.1972 0.073 Uiso 1 1 calc R . .
H24H H 0.5763 -0.1635 0.1273 0.073 Uiso 1 1 calc R . .
H24I H 0.4853 -0.0684 0.1112 0.073 Uiso 1 1 calc R . .
C25 C 0.52215(16) 0.10627(12) 0.11658(10) 0.0219(4) Uani 1 1 d . . .
H25 H 0.5165 0.0856 0.0682 0.026 Uiso 1 1 calc R . .
C26 C 0.46013(15) 0.19441(12) 0.13644(10) 0.0194(4) Uani 1 1 d . . .
C2 C 0.37516(16) 0.25207(12) 0.08556(10) 0.0212(4) Uani 1 1 d . . .
H2A H 0.3895 0.2235 0.0353 0.025 Uiso 1 1 calc R . .
H2B H 0.394 0.3132 0.077 0.025 Uiso 1 1 calc R . .
C31 C 0.34858(16) 0.29504(12) 0.40964(9) 0.0181(3) Uani 1 1 d . . .
O31 O 0.38981(11) 0.37484(8) 0.38786(7) 0.0200(3) Uani 1 1 d . . .
C311 C 0.47712(17) 0.39360(14) 0.43066(10) 0.0251(4) Uani 1 1 d . . .
H31A H 0.5108 0.4452 0.4057 0.03 Uiso 1 1 calc R . .
H31B H 0.5462 0.3396 0.4309 0.03 Uiso 1 1 calc RD . .
C312 C 0.41805(16) 0.41709(13) 0.51290(10) 0.0230(4) Uani 1 1 d . . .
O312 O 0.34887(12) 0.49336(9) 0.52417(7) 0.0265(3) Uani 1 1 d . . .
N313 N 0.43906(14) 0.35623(11) 0.57141(9) 0.0230(3) Uani 1 1 d . . .
C314 C 0.37739(17) 0.38456(14) 0.64864(10) 0.0267(4) Uani 1 1 d . . .
H31C H 0.3801 0.4488 0.6545 0.032 Uiso 1 1 calc R . .
H31D H 0.4232 0.3469 0.6867 0.032 Uiso 1 1 calc R . .
C315 C 0.24443(17) 0.37577(14) 0.66541(11) 0.0301(4) Uani 1 1 d . . .
H31E H 0.198 0.4136 0.6284 0.045 Uiso 1 1 calc R . .
H31F H 0.2083 0.396 0.7173 0.045 Uiso 1 1 calc R . .
H31G H 0.2411 0.312 0.6614 0.045 Uiso 1 1 calc R . .
C316 C 0.51996(18) 0.26386(14) 0.56717(12) 0.0308(4) Uani 1 1 d . . .
H31H H 0.5871 0.2615 0.597 0.037 Uiso 1 1 calc R . .
H31I H 0.5579 0.252 0.5133 0.037 Uiso 1 1 calc RD . .
C317 C 0.4532(2) 0.19017(14) 0.59705(12) 0.0339(5) Uani 1 1 d . . .
H31J H 0.4186 0.1998 0.6511 0.051 Uiso 1 1 calc R . .
H31K H 0.5108 0.1307 0.5918 0.051 Uiso 1 1 calc R . .
H31L H 0.3867 0.192 0.5678 0.051 Uiso 1 1 calc R . .
C32 C 0.22926(16) 0.30316(12) 0.44914(9) 0.0184(3) Uani 1 1 d . . .
C33 C 0.18855(16) 0.22343(12) 0.47202(10) 0.0200(4) Uani 1 1 d . . .
H33 H 0.1076 0.2283 0.4994 0.024 Uiso 1 1 calc R . .
C34 C 0.26168(16) 0.13740(12) 0.45626(10) 0.0196(4) Uani 1 1 d . . .
C341 C 0.21736(18) -0.00719(14) 0.41734(12) 0.0300(4) Uani 1 1 d . . .
H34A H 0.1555 0.027 0.3874 0.045 Uiso 1 1 calc R . .
H34B H 0.1957 -0.0648 0.4364 0.045 Uiso 1 1 calc R . .
H34C H 0.2982 -0.0198 0.3849 0.045 Uiso 1 1 calc R . .
C342 C 0.22147(16) 0.04937(12) 0.48534(11) 0.0222(4) Uani 1 1 d . . .
C343 C 0.09385(17) 0.06805(13) 0.53522(12) 0.0300(4) Uani 1 1 d . . .
H34D H 0.0957 0.1019 0.58 0.045 Uiso 1 1 calc R . .
H34E H 0.0713 0.0101 0.5521 0.045 Uiso 1 1 calc R . .
H34F H 0.033 0.1041 0.5054 0.045 Uiso 1 1 calc R . .
C344 C 0.31344(18) -0.00692(13) 0.53432(12) 0.0289(4) Uani 1 1 d . . .
H34G H 0.3962 -0.019 0.5042 0.043 Uiso 1 1 calc R . .
H34H H 0.2901 -0.0648 0.5505 0.043 Uiso 1 1 calc R . .
H34I H 0.3126 0.0272 0.5795 0.043 Uiso 1 1 calc R . .
C35 C 0.37807(16) 0.13264(12) 0.41208(10) 0.0201(4) Uani 1 1 d . . .
H35 H 0.4283 0.0745 0.3985 0.024 Uiso 1 1 calc R . .
C36 C 0.42259(15) 0.20999(12) 0.38738(9) 0.0183(3) Uani 1 1 d . . .
C3 C 0.54565(16) 0.19968(12) 0.33488(10) 0.0195(4) Uani 1 1 d . . .
H3A H 0.5699 0.2591 0.3289 0.023 Uiso 1 1 calc R . .
H3B H 0.6091 0.1555 0.3586 0.023 Uiso 1 1 calc R . .
C41 C 0.04869(15) 0.42624(11) 0.34412(10) 0.0185(3) Uani 1 1 d . . .
O41 O 0.00369(11) 0.34726(8) 0.36124(7) 0.0199(3) Uani 1 1 d . . .
C411 C -0.12027(17) 0.36873(13) 0.40004(11) 0.0263(4) Uani 1 1 d . . .
H41A H -0.1741 0.4079 0.3667 0.032 Uiso 1 1 calc R . .
H41B H -0.1252 0.4019 0.4471 0.032 Uiso 1 1 calc R . .
C412 C -0.16016(17) 0.28323(13) 0.41956(10) 0.0245(4) Uani 1 1 d . . .
N413 N -0.19494(16) 0.21805(12) 0.43544(11) 0.0382(4) Uani 1 1 d . . .
C42 C 0.02980(15) 0.47510(12) 0.27629(10) 0.0182(3) Uani 1 1 d . . .
C43 C 0.06965(15) 0.55617(12) 0.26272(10) 0.0196(4) Uani 1 1 d . . .
H43 H 0.0546 0.5911 0.2173 0.024 Uiso 1 1 calc R . .
C44 C 0.13090(16) 0.58804(12) 0.31333(10) 0.0199(4) Uani 1 1 d . . .
C441 C 0.17498(17) 0.67726(12) 0.29789(11) 0.0235(4) Uani 1 1 d . . .
C442 C 0.1507(2) 0.73002(15) 0.37155(12) 0.0397(5) Uani 1 1 d . . .
H44A H 0.1998 0.6948 0.4085 0.06 Uiso 1 1 calc R . .
H44B H 0.0632 0.7402 0.3932 0.06 Uiso 1 1 calc R . .
H44C H 0.1737 0.7889 0.3602 0.06 Uiso 1 1 calc R . .
C443 C 0.31394(18) 0.65321(14) 0.26852(12) 0.0322(5) Uani 1 1 d . . .
H44D H 0.3563 0.6146 0.3069 0.048 Uiso 1 1 calc R . .
H44E H 0.3446 0.7093 0.2591 0.048 Uiso 1 1 calc R . .
H44F H 0.3296 0.6204 0.2208 0.048 Uiso 1 1 calc R . .
C444 C 0.1108(2) 0.73856(15) 0.23784(14) 0.0420(6) Uani 1 1 d . . .
H44G H 0.1386 0.7959 0.2315 0.063 Uiso 1 1 calc R . .
H44H H 0.0216 0.7514 0.2545 0.063 Uiso 1 1 calc R . .
H44I H 0.1311 0.7077 0.189 0.063 Uiso 1 1 calc R . .
C45 C 0.15502(15) 0.53347(12) 0.37780(10) 0.0195(4) Uani 1 1 d . . .
H45 H 0.2006 0.5521 0.4116 0.023 Uiso 1 1 calc R . .
C46 C 0.11506(15) 0.45268(12) 0.39480(10) 0.0182(3) Uani 1 1 d . . .
C4 C 0.14389(16) 0.39525(12) 0.46584(10) 0.0198(4) Uani 1 1 d . . .
H4A H 0.1818 0.4293 0.4971 0.024 Uiso 1 1 calc R . .
H4B H 0.0658 0.3859 0.4966 0.024 Uiso 1 1 calc R . .
O101 O 0.59286(13) 0.57548(11) 0.06945(8) 0.0358(4) Uani 1 1 d . . .
H101 H 0.5243 0.5613 0.075 0.054(8) Uiso 1 1 calc R . .
C101 C 0.60020(18) 0.62198(14) 0.13398(11) 0.0307(4) Uani 1 1 d . . .
H10A H 0.5903 0.5828 0.1807 0.037 Uiso 1 1 calc R . .
H10B H 0.5341 0.6781 0.1401 0.037 Uiso 1 1 calc R . .
C102 C 0.72435(18) 0.64590(14) 0.12216(12) 0.0308(4) Uani 1 1 d . . .
H10C H 0.7332 0.6847 0.0759 0.046 Uiso 1 1 calc R . .
H10D H 0.7891 0.5899 0.1165 0.046 Uiso 1 1 calc R . .
H10E H 0.7315 0.6786 0.1664 0.046 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C12 1.390(2) . ?
C11 O11 1.3939(19) . ?
C11 C16 1.398(2) . ?
O11 C111 1.419(2) . ?
C111 C112 1.524(2) . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?
C112 O112 1.236(2) . ?
C112 N113 1.344(2) . ?
N113 C114 1.467(2) . ?
N113 C116 1.471(2) . ?
C114 C115 1.520(3) . ?
C114 H11C 0.99 . ?
C114 H11D 0.99 . ?
C115 H11E 0.98 . ?
C115 H11F 0.98 . ?
C115 H11G 0.98 . ?
C116 C117 1.519(3) . ?
C116 H11H 0.99 . ?
C116 H11I 0.99 . ?
C117 H11J 0.98 . ?
C117 H11K 0.98 . ?
C117 H11L 0.98 . ?
C12 C13 1.396(2) . ?
C12 C2 1.523(2) . ?
C13 C14 1.397(2) . ?
C13 H13 0.95 . ?
C14 C15 1.401(2) . ?
C14 C141 1.533(2) . ?
C141 C144 1.520(3) . ?
C141 C142 1.521(3) . ?
C141 C143 1.536(3) . ?
C142 H14A 0.98 . ?
C142 H14B 0.98 . ?
C142 H14C 0.98 . ?
C143 H14D 0.98 . ?
C143 H14E 0.98 . ?
C143 H14F 0.98 . ?
C144 H14G 0.98 . ?
C144 H14H 0.98 . ?
C144 H14I 0.98 . ?
C15 C16 1.386(2) . ?
C15 H15 0.95 . ?
C16 C1 1.518(2) . ?
C1 C42 1.514(2) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C21 C22 1.393(2) . ?
C21 O21 1.395(2) . ?
C21 C26 1.398(2) . ?
O21 C211 1.419(2) . ?
C211 C212 1.486(2) . ?
C211 H21A 0.99 . ?
C211 H21B 0.99 . ?
C212 N213 1.138(2) . ?
C22 C23 1.400(2) . ?
C22 C3 1.515(2) . ?
C23 C24 1.390(2) . ?
C23 H23 0.95 . ?
C24 C25 1.398(3) . ?
C24 C241 1.534(3) . ?
C241 C242 1.533(3) . ?
C241 C243 1.534(3) . ?
C241 C244 1.540(3) . ?
C242 H24A 0.98 . ?
C242 H24B 0.98 . ?
C242 H24C 0.98 . ?
C243 H24D 0.98 . ?
C243 H24E 0.98 . ?
C243 H24F 0.98 . ?
C244 H24G 0.98 . ?
C244 H24H 0.98 . ?
C244 H24I 0.98 . ?
C25 C26 1.391(2) . ?
C25 H25 0.95 . ?
C26 C2 1.516(2) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C31 C32 1.393(2) . ?
C31 O31 1.397(2) . ?
C31 C36 1.402(2) . ?
O31 C311 1.4315(19) . ?
C311 C312 1.527(2) . ?
C311 H31A 0.99 . ?
C311 H31B 0.99 . ?
C312 O312 1.241(2) . ?
C312 N313 1.353(2) . ?
N313 C314 1.472(2) . ?
N313 C316 1.479(2) . ?
C314 C315 1.518(2) . ?
C314 H31C 0.99 . ?
C314 H31D 0.99 . ?
C315 H31E 0.98 . ?
C315 H31F 0.98 . ?
C315 H31G 0.98 . ?
C316 C317 1.502(3) . ?
C316 H31H 0.99 . ?
C316 H31I 0.99 . ?
C317 H31J 0.98 . ?
C317 H31K 0.98 . ?
C317 H31L 0.98 . ?
C32 C33 1.396(2) . ?
C32 C4 1.513(2) . ?
C33 C34 1.387(2) . ?
C33 H33 0.95 . ?
C34 C35 1.402(2) . ?
C34 C342 1.530(2) . ?
C341 C342 1.539(2) . ?
C341 H34A 0.98 . ?
C341 H34B 0.98 . ?
C341 H34C 0.98 . ?
C342 C343 1.536(3) . ?
C342 C344 1.536(3) . ?
C343 H34D 0.98 . ?
C343 H34E 0.98 . ?
C343 H34F 0.98 . ?
C344 H34G 0.98 . ?
C344 H34H 0.98 . ?
C344 H34I 0.98 . ?
C35 C36 1.390(2) . ?
C35 H35 0.95 . ?
C36 C3 1.519(2) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C41 C42 1.390(2) . ?
C41 O41 1.3960(19) . ?
C41 C46 1.397(2) . ?
O41 C411 1.427(2) . ?
C411 C412 1.463(3) . ?
C411 H41A 0.99 . ?
C411 H41B 0.99 . ?
C412 N413 1.142(2) . ?
C42 C43 1.391(2) . ?
C43 C44 1.395(2) . ?
C43 H43 0.95 . ?
C44 C45 1.391(2) . ?
C44 C441 1.532(2) . ?
C441 C444 1.529(3) . ?
C441 C442 1.529(3) . ?
C441 C443 1.536(3) . ?
C442 H44A 0.98 . ?
C442 H44B 0.98 . ?
C442 H44C 0.98 . ?
C443 H44D 0.98 . ?
C443 H44E 0.98 . ?
C443 H44F 0.98 . ?
C444 H44G 0.98 . ?
C444 H44H 0.98 . ?
C444 H44I 0.98 . ?
C45 C46 1.392(2) . ?
C45 H45 0.95 . ?
C46 C4 1.519(2) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
O101 C101 1.408(2) . ?
O101 H101 0.84 . ?
C101 C102 1.507(3) . ?
C101 H10A 0.99 . ?
C101 H10B 0.99 . ?
C102 H10C 0.98 . ?
C102 H10D 0.98 . ?
C102 H10E 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 C11 O11 118.85(15) . . ?
C12 C11 C16 121.07(15) . . ?
O11 C11 C16 119.93(15) . . ?
C11 O11 C111 113.62(12) . . ?
O11 C111 C112 108.78(13) . . ?
O11 C111 H11A 109.9 . . ?
C112 C111 H11A 109.9 . . ?
O11 C111 H11B 109.9 . . ?
C112 C111 H11B 109.9 . . ?
H11A C111 H11B 108.3 . . ?
O112 C112 N113 122.98(16) . . ?
O112 C112 C111 120.12(16) . . ?
N113 C112 C111 116.89(15) . . ?
C112 N113 C114 123.56(15) . . ?
C112 N113 C116 118.03(15) . . ?
C114 N113 C116 118.28(15) . . ?
N113 C114 C115 113.57(15) . . ?
N113 C114 H11C 108.9 . . ?
C115 C114 H11C 108.9 . . ?
N113 C114 H11D 108.9 . . ?
C115 C114 H11D 108.9 . . ?
H11C C114 H11D 107.7 . . ?
C114 C115 H11E 109.5 . . ?
C114 C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C114 C115 H11G 109.5 . . ?
H11E C115 H11G 109.5 . . ?
H11F C115 H11G 109.5 . . ?
N113 C116 C117 113.81(16) . . ?
N113 C116 H11H 108.8 . . ?
C117 C116 H11H 108.8 . . ?
N113 C116 H11I 108.8 . . ?
C117 C116 H11I 108.8 . . ?
H11H C116 H11I 107.7 . . ?
C116 C117 H11J 109.5 . . ?
C116 C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C116 C117 H11L 109.5 . . ?
H11J C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
C11 C12 C13 118.76(15) . . ?
C11 C12 C2 121.82(15) . . ?
C13 C12 C2 119.35(16) . . ?
C12 C13 C14 122.11(16) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C15 116.88(15) . . ?
C13 C14 C141 122.72(16) . . ?
C15 C14 C141 120.40(16) . . ?
C144 C141 C142 108.5(2) . . ?
C144 C141 C14 110.66(15) . . ?
C142 C141 C14 112.20(16) . . ?
C144 C141 C143 108.00(19) . . ?
C142 C141 C143 109.3(2) . . ?
C14 C141 C143 108.09(17) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C16 C15 C14 122.78(16) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C15 C16 C11 118.33(16) . . ?
C15 C16 C1 120.17(15) . . ?
C11 C16 C1 121.38(14) . . ?
C42 C1 C16 112.27(14) . . ?
C42 C1 H1A 109.2 . . ?
C16 C1 H1A 109.2 . . ?
C42 C1 H1B 109.2 . . ?
C16 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C22 C21 O21 117.32(15) . . ?
C22 C21 C26 121.69(16) . . ?
O21 C21 C26 120.58(15) . . ?
C21 O21 C211 117.72(13) . . ?
O21 C211 C212 113.47(15) . . ?
O21 C211 H21A 108.9 . . ?
C212 C211 H21A 108.9 . . ?
O21 C211 H21B 108.9 . . ?
C212 C211 H21B 108.9 . . ?
H21A C211 H21B 107.7 . . ?
N213 C212 C211 178.2(2) . . ?
C21 C22 C23 118.55(15) . . ?
C21 C22 C3 120.34(15) . . ?
C23 C22 C3 121.03(16) . . ?
C24 C23 C22 121.91(17) . . ?
C24 C23 H23 119 . . ?
C22 C23 H23 119 . . ?
C23 C24 C25 117.22(16) . . ?
C23 C24 C241 123.06(17) . . ?
C25 C24 C241 119.60(16) . . ?
C242 C241 C243 107.82(16) . . ?
C242 C241 C24 112.23(15) . . ?
C243 C241 C24 111.00(17) . . ?
C242 C241 C244 108.72(18) . . ?
C243 C241 C244 109.59(17) . . ?
C24 C241 C244 107.44(16) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C26 C25 C24 123.19(16) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 C26 C21 117.44(16) . . ?
C25 C26 C2 120.34(15) . . ?
C21 C26 C2 121.99(15) . . ?
C26 C2 C12 111.17(14) . . ?
C26 C2 H2A 109.4 . . ?
C12 C2 H2A 109.4 . . ?
C26 C2 H2B 109.4 . . ?
C12 C2 H2B 109.4 . . ?
H2A C2 H2B 108 . . ?
C32 C31 O31 118.07(15) . . ?
C32 C31 C36 121.32(15) . . ?
O31 C31 C36 120.45(15) . . ?
C31 O31 C311 115.60(13) . . ?
O31 C311 C312 111.29(14) . . ?
O31 C311 H31A 109.4 . . ?
C312 C311 H31A 109.4 . . ?
O31 C311 H31B 109.4 . . ?
C312 C311 H31B 109.4 . . ?
H31A C311 H31B 108 . . ?
O312 C312 N313 121.08(17) . . ?
O312 C312 C311 117.82(17) . . ?
N313 C312 C311 121.10(17) . . ?
C312 N313 C314 117.30(16) . . ?
C312 N313 C316 127.30(16) . . ?
C314 N313 C316 115.39(15) . . ?
N313 C314 C315 113.26(14) . . ?
N313 C314 H31C 108.9 . . ?
C315 C314 H31C 108.9 . . ?
N313 C314 H31D 108.9 . . ?
C315 C314 H31D 108.9 . . ?
H31C C314 H31D 107.7 . . ?
C314 C315 H31E 109.5 . . ?
C314 C315 H31F 109.5 . . ?
H31E C315 H31F 109.5 . . ?
C314 C315 H31G 109.5 . . ?
H31E C315 H31G 109.5 . . ?
H31F C315 H31G 109.5 . . ?
N313 C316 C317 113.15(16) . . ?
N313 C316 H31H 108.9 . . ?
C317 C316 H31H 108.9 . . ?
N313 C316 H31I 108.9 . . ?
C317 C316 H31I 108.9 . . ?
H31H C316 H31I 107.8 . . ?
C316 C317 H31J 109.5 . . ?
C316 C317 H31K 109.5 . . ?
H31J C317 H31K 109.5 . . ?
C316 C317 H31L 109.5 . . ?
H31J C317 H31L 109.5 . . ?
H31K C317 H31L 109.5 . . ?
C31 C32 C33 118.15(16) . . ?
C31 C32 C4 121.68(15) . . ?
C33 C32 C4 120.16(15) . . ?
C34 C33 C32 122.54(16) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 117.30(15) . . ?
C33 C34 C342 123.13(15) . . ?
C35 C34 C342 119.57(15) . . ?
C342 C341 H34A 109.5 . . ?
C342 C341 H34B 109.5 . . ?
H34A C341 H34B 109.5 . . ?
C342 C341 H34C 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
C34 C342 C343 112.15(15) . . ?
C34 C342 C344 109.57(13) . . ?
C343 C342 C344 107.60(16) . . ?
C34 C342 C341 109.99(15) . . ?
C343 C342 C341 108.40(14) . . ?
C344 C342 C341 109.06(15) . . ?
C342 C343 H34D 109.5 . . ?
C342 C343 H34E 109.5 . . ?
H34D C343 H34E 109.5 . . ?
C342 C343 H34F 109.5 . . ?
H34D C343 H34F 109.5 . . ?
H34E C343 H34F 109.5 . . ?
C342 C344 H34G 109.5 . . ?
C342 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C342 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C36 C35 C34 122.34(16) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C36 C31 118.02(15) . . ?
C35 C36 C3 119.21(15) . . ?
C31 C36 C3 122.71(15) . . ?
C22 C3 C36 112.02(13) . . ?
C22 C3 H3A 109.2 . . ?
C36 C3 H3A 109.2 . . ?
C22 C3 H3B 109.2 . . ?
C36 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C42 C41 O41 119.49(14) . . ?
C42 C41 C46 121.57(15) . . ?
O41 C41 C46 118.91(15) . . ?
C41 O41 C411 110.66(13) . . ?
O41 C411 C412 108.09(15) . . ?
O41 C411 H41A 110.1 . . ?
C412 C411 H41A 110.1 . . ?
O41 C411 H41B 110.1 . . ?
C412 C411 H41B 110.1 . . ?
H41A C411 H41B 108.4 . . ?
N413 C412 C411 177.9(2) . . ?
C41 C42 C43 118.21(15) . . ?
C41 C42 C1 121.16(15) . . ?
C43 C42 C1 120.62(16) . . ?
C42 C43 C44 122.37(17) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C45 C44 C43 117.12(16) . . ?
C45 C44 C441 120.73(15) . . ?
C43 C44 C441 122.11(16) . . ?
C444 C441 C442 108.41(18) . . ?
C444 C441 C44 112.12(14) . . ?
C442 C441 C44 110.31(15) . . ?
C444 C441 C443 108.70(17) . . ?
C442 C441 C443 109.28(16) . . ?
C44 C441 C443 107.97(15) . . ?
C441 C442 H44A 109.5 . . ?
C441 C442 H44B 109.5 . . ?
H44A C442 H44B 109.5 . . ?
C441 C442 H44C 109.5 . . ?
H44A C442 H44C 109.5 . . ?
H44B C442 H44C 109.5 . . ?
C441 C443 H44D 109.5 . . ?
C441 C443 H44E 109.5 . . ?
H44D C443 H44E 109.5 . . ?
C441 C443 H44F 109.5 . . ?
H44D C443 H44F 109.5 . . ?
H44E C443 H44F 109.5 . . ?
C441 C444 H44G 109.5 . . ?
C441 C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C441 C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
C44 C45 C46 122.72(15) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C45 C46 C41 117.75(16) . . ?
C45 C46 C4 120.81(14) . . ?
C41 C46 C4 121.44(15) . . ?
C32 C4 C46 114.01(14) . . ?
C32 C4 H4A 108.8 . . ?
C46 C4 H4A 108.8 . . ?
C32 C4 H4B 108.8 . . ?
C46 C4 H4B 108.8 . . ?
H4A C4 H4B 107.6 . . ?
C101 O101 H101 109.5 . . ?
O101 C101 C102 107.97(16) . . ?
O101 C101 H10A 110.1 . . ?
C102 C101 H10A 110.1 . . ?
O101 C101 H10B 110.1 . . ?
C102 C101 H10B 110.1 . . ?
H10A C101 H10B 108.4 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O101 H101 O112 0.84 1.94 2.7821(18) 177.2 .

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

data_modd233
_database_code_depnum_ccdc_archive 'CCDC 1456442'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;

_audit_creation_date             2012-02-21T14:03:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C50 H59 N3 O4'
_chemical_formula_moiety         'C50 H59 N3 O4'
_chemical_formula_weight         766

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_cell_length_a                   11.2306(5)
_cell_length_b                   12.9547(5)
_cell_length_c                   16.8293(7)
_cell_angle_alpha                78.456(3)
_cell_angle_beta                 71.355(4)
_cell_angle_gamma                75.486(4)
_cell_volume                     2226.64(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7061
_cell_measurement_theta_min      2.8043
_cell_measurement_theta_max      29.9652

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.97863
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      0.0192565
_diffrn_orient_matrix_ub_12      -0.0445174
_diffrn_orient_matrix_ub_13      -0.0230492
_diffrn_orient_matrix_ub_21      0.0631624
_diffrn_orient_matrix_ub_22      -0.0078596
_diffrn_orient_matrix_ub_23      0.0033082
_diffrn_orient_matrix_ub_31      -0.0164765
_diffrn_orient_matrix_ub_32      -0.0347893
_diffrn_orient_matrix_ub_33      0.0383646
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_number            20351
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_full        28.5
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.971
_reflns_number_total             11503
_reflns_number_gt                8528
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

Two nitrile groups were modelled as being disordered over two sets of sites 
with site occupancies constrained to 0.5 after trial refinement. 
One tertiary butyl group was modelled as being sightly disordered with
site occupancies refined to 0.903(3) and its complement. Geometries of
 the minor component were restrained to ideal values.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0603P)²+0.7801P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11503
_refine_ls_number_parameters     588
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.052

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O 1.06100(10) 0.06455(9) 0.24081(7) 0.0213(2) Uani 1 1 d . . .
C111 C 1.1954(8) 0.0678(5) 0.2189(4) 0.0250(13) Uani 0.5 1 d P A 1
H11A H 1.2064 0.126 0.2445 0.03 Uiso 0.5 1 calc PR A 1
H11B H 1.2302 0.0825 0.1567 0.03 Uiso 0.5 1 calc PR A 1
C112 C 1.2642(4) -0.0363(3) 0.2505(3) 0.0330(9) Uani 0.5 1 d P A 1
N112 N 1.3176(4) -0.1187(3) 0.2720(3) 0.0595(12) Uani 0.5 1 d P A 1
C113 C 1.1914(9) 0.0337(5) 0.2400(5) 0.0281(14) Uani 0.5 1 d P A 2
H11C H 1.2194 -0.0451 0.2401 0.034 Uiso 0.5 1 calc PR A 2
H11D H 1.201 0.0518 0.2917 0.034 Uiso 0.5 1 calc PR A 2
C114 C 1.2736(3) 0.0888(3) 0.1646(2) 0.0256(8) Uani 0.5 1 d P A 2
N114 N 1.3377(3) 0.1283(3) 0.1054(2) 0.0347(8) Uani 0.5 1 d P A 2
C11 C 0.98215(15) 0.13626(13) 0.29737(10) 0.0180(3) Uani 1 1 d . A .
C12 C 0.94850(14) 0.24429(13) 0.26751(10) 0.0174(3) Uani 1 1 d . . .
C13 C 0.86958(15) 0.31359(13) 0.32528(10) 0.0193(3) Uani 1 1 d . A .
H13 H 0.8471 0.3878 0.3056 0.023 Uiso 1 1 calc R . .
C14 C 0.82221(15) 0.27782(13) 0.41131(10) 0.0201(3) Uani 1 1 d . . .
C141 C 0.74180(17) 0.35506(14) 0.47574(11) 0.0254(4) Uani 1 1 d . A .
C142 C 0.67958(19) 0.46162(15) 0.43343(13) 0.0341(4) Uani 1 1 d . . .
H14A H 0.6242 0.5067 0.4769 0.051 Uiso 1 1 calc R A .
H14B H 0.6282 0.4474 0.401 0.051 Uiso 1 1 calc R . .
H14C H 0.7466 0.499 0.3954 0.051 Uiso 1 1 calc R . .
C143 C 0.6340(2) 0.30545(18) 0.54206(14) 0.0452(6) Uani 1 1 d . . .
H14D H 0.6715 0.2429 0.5761 0.068 Uiso 1 1 calc R A .
H14E H 0.5831 0.2829 0.5135 0.068 Uiso 1 1 calc R . .
H14F H 0.5787 0.3589 0.5789 0.068 Uiso 1 1 calc R . .
C144 C 0.8303(2) 0.3781(2) 0.51986(16) 0.0504(6) Uani 1 1 d . . .
H14G H 0.871 0.3104 0.5471 0.076 Uiso 1 1 calc R A .
H14H H 0.7801 0.4257 0.5627 0.076 Uiso 1 1 calc R . .
H14I H 0.8966 0.4131 0.4781 0.076 Uiso 1 1 calc R . .
C15 C 0.85385(16) 0.16788(13) 0.43711(10) 0.0211(3) Uani 1 1 d . A .
H15 H 0.8207 0.1413 0.4949 0.025 Uiso 1 1 calc R . .
C16 C 0.93203(15) 0.09538(13) 0.38162(10) 0.0193(3) Uani 1 1 d . . .
C1 C 0.95558(17) -0.02455(13) 0.40995(10) 0.0226(3) Uani 1 1 d . A .
H1A H 0.917 -0.0376 0.4719 0.027 Uiso 1 1 calc R . .
H1B H 1.0492 -0.0526 0.3981 0.027 Uiso 1 1 calc R . .
O21 O 0.84058(10) 0.14062(9) 0.17335(7) 0.0195(2) Uani 1 1 d . . .
C211 C 0.90339(15) 0.05465(14) 0.12544(11) 0.0227(3) Uani 1 1 d . . .
H21A H 0.8514 0.0507 0.0888 0.027 Uiso 1 1 calc R . .
H21B H 0.9087 -0.0135 0.1644 0.027 Uiso 1 1 calc R . .
C212 C 1.03384(17) 0.06462(14) 0.07199(11) 0.0252(4) Uani 1 1 d . . .
N212 N 1.13379(16) 0.06904(16) 0.02788(11) 0.0402(4) Uani 1 1 d . . .
C21 C 0.81261(14) 0.24369(12) 0.13042(9) 0.0162(3) Uani 1 1 d . A .
C22 C 0.71045(14) 0.27398(13) 0.09437(9) 0.0174(3) Uani 1 1 d . A .
C23 C 0.67887(14) 0.38135(13) 0.06203(10) 0.0188(3) Uani 1 1 d . . .
H23 H 0.6104 0.4026 0.0368 0.023 Uiso 1 1 calc R . .
C24 C 0.74287(15) 0.45965(13) 0.06481(10) 0.0184(3) Uani 1 1 d . . .
C241 C 0.69819(16) 0.57748(13) 0.03150(10) 0.0210(3) Uani 1 1 d . . .
C242 C 0.70238(17) 0.58588(14) -0.06213(11) 0.0253(4) Uani 1 1 d . . .
H24A H 0.6756 0.6613 -0.084 0.038 Uiso 1 1 calc R . .
H24B H 0.6442 0.5436 -0.0667 0.038 Uiso 1 1 calc R . .
H24C H 0.79 0.558 -0.0952 0.038 Uiso 1 1 calc R . .
C243 C 0.55985(17) 0.61783(15) 0.08357(12) 0.0302(4) Uani 1 1 d . . .
H24D H 0.5567 0.6117 0.1432 0.045 Uiso 1 1 calc R . .
H24E H 0.5037 0.5743 0.0781 0.045 Uiso 1 1 calc R . .
H24F H 0.5309 0.6932 0.0626 0.045 Uiso 1 1 calc R . .
C244 C 0.78232(18) 0.64998(14) 0.03742(12) 0.0269(4) Uani 1 1 d . . .
H24G H 0.776 0.6496 0.0969 0.04 Uiso 1 1 calc R . .
H24H H 0.7533 0.7235 0.0126 0.04 Uiso 1 1 calc R . .
H24I H 0.8717 0.6234 0.0065 0.04 Uiso 1 1 calc R . .
C25 C 0.84382(15) 0.42560(13) 0.10105(10) 0.0187(3) Uani 1 1 d . A .
H25 H 0.8894 0.477 0.1035 0.022 Uiso 1 1 calc R . .
C26 C 0.88049(14) 0.31872(13) 0.13386(9) 0.0172(3) Uani 1 1 d . . .
C2 C 0.99034(15) 0.28604(13) 0.17408(10) 0.0183(3) Uani 1 1 d . A .
H2A H 1.0567 0.2295 0.1441 0.022 Uiso 1 1 calc R . .
H2B H 1.0297 0.349 0.1668 0.022 Uiso 1 1 calc R . .
O31 O 0.66533(11) -0.02823(9) 0.16851(8) 0.0239(3) Uani 1 1 d . C .
C311 C 0.60499(16) -0.07082(15) 0.12399(11) 0.0265(4) Uani 1 1 d . . .
H31A H 0.555 -0.1214 0.1653 0.032 Uiso 0.5 1 calc PR B 1
H31B H 0.6736 -0.1141 0.0831 0.032 Uiso 0.5 1 calc PR B 1
H31C H 0.6718 -0.121 0.0877 0.032 Uiso 0.5 1 d PR B 2
H31D H 0.5693 -0.0109 0.0861 0.032 Uiso 0.5 1 d PR B 2
C312 C 0.5219(4) -0.0010(3) 0.0787(2) 0.0296(8) Uani 0.5 1 d P C 1
N312 N 0.4559(3) 0.0607(3) 0.0445(2) 0.0389(8) Uani 0.5 1 d P C 1
C313 C 0.5046(3) -0.1263(3) 0.1732(2) 0.0223(7) Uani 0.5 1 d P C 2
N313 N 0.4272(3) -0.1723(2) 0.2129(2) 0.0306(7) Uani 0.5 1 d P C 2
C31 C 0.58192(14) 0.04893(13) 0.21908(10) 0.0188(3) Uani 1 1 d . . .
C32 C 0.52950(15) 0.01655(13) 0.30537(11) 0.0202(3) Uani 1 1 d . A .
C33 C 0.44135(15) 0.09247(13) 0.35354(11) 0.0215(3) Uani 1 1 d . . .
H33 H 0.4039 0.0715 0.4119 0.026 Uiso 1 1 calc R C .
C34 C 0.40588(15) 0.19935(13) 0.31870(10) 0.0199(3) Uani 1 1 d D C .
C341 C 0.30470(17) 0.27969(14) 0.37364(11) 0.0254(4) Uani 1 1 d D . .
C342 C 0.18136(18) 0.23195(18) 0.41631(14) 0.0323(5) Uani 0.903(3) 1 d P C 1
H34A H 0.1193 0.2794 0.456 0.048 Uiso 0.903(3) 1 calc PR C 1
H34B H 0.2037 0.1606 0.447 0.048 Uiso 0.903(3) 1 calc PR C 1
H34C H 0.1436 0.2259 0.3728 0.048 Uiso 0.903(3) 1 calc PR C 1
C343 C 0.3553(2) 0.29407(18) 0.44430(14) 0.0345(6) Uani 0.903(3) 1 d P C 1
H34D H 0.433 0.3242 0.4194 0.052 Uiso 0.903(3) 1 calc PR C 1
H34E H 0.3754 0.2242 0.4776 0.052 Uiso 0.903(3) 1 calc PR C 1
H34F H 0.2897 0.3431 0.4811 0.052 Uiso 0.903(3) 1 calc PR C 1
C344 C 0.2672(2) 0.38727(17) 0.32422(13) 0.0352(6) Uani 0.903(3) 1 d P C 1
H34G H 0.3414 0.4222 0.3011 0.053 Uiso 0.903(3) 1 calc PR C 1
H34H H 0.1975 0.4328 0.3617 0.053 Uiso 0.903(3) 1 calc PR C 1
H34I H 0.2385 0.3767 0.2778 0.053 Uiso 0.903(3) 1 calc PR C 1
C345 C 0.266(2) 0.2518(17) 0.4667(5) 0.049(6) Uiso 0.097(3) 1 d PD C 2
H34J H 0.2086 0.3142 0.4928 0.073 Uiso 0.097(3) 1 calc PR C 2
H34K H 0.3423 0.2312 0.4871 0.073 Uiso 0.097(3) 1 calc PR C 2
H34L H 0.2211 0.1917 0.482 0.073 Uiso 0.097(3) 1 calc PR C 2
C346 C 0.378(2) 0.3768(14) 0.3552(16) 0.064(11) Uiso 0.097(3) 1 d PD C 2
H34M H 0.4516 0.3538 0.3781 0.096 Uiso 0.097(3) 1 calc PR C 2
H34N H 0.319 0.438 0.3821 0.096 Uiso 0.097(3) 1 calc PR C 2
H34O H 0.4074 0.398 0.294 0.096 Uiso 0.097(3) 1 calc PR C 2
C347 C 0.1956(15) 0.3253(18) 0.3325(13) 0.061(8) Uiso 0.097(3) 1 d PD C 2
H34P H 0.1347 0.2768 0.3508 0.091 Uiso 0.097(3) 1 calc PR C 2
H34Q H 0.2309 0.3319 0.2708 0.091 Uiso 0.097(3) 1 calc PR C 2
H34R H 0.1514 0.3962 0.3496 0.091 Uiso 0.097(3) 1 calc PR C 2
C35 C 0.46922(15) 0.22913(13) 0.23448(10) 0.0191(3) Uani 1 1 d . . .
H35 H 0.4509 0.3022 0.2107 0.023 Uiso 1 1 calc R C .
C36 C 0.55852(14) 0.15558(13) 0.18376(10) 0.0181(3) Uani 1 1 d . C .
C3 C 0.63049(15) 0.19539(13) 0.09434(10) 0.0192(3) Uani 1 1 d . . .
H3A H 0.6872 0.1334 0.0661 0.023 Uiso 1 1 calc R C .
H3B H 0.5684 0.2311 0.0619 0.023 Uiso 1 1 calc R . .
O41 O 0.68833(11) 0.00691(10) 0.42965(7) 0.0259(3) Uani 1 1 d . . .
H41 H 0.6283 0.0412 0.4093 0.039 Uiso 1 1 calc R . .
C41 C 0.76946(16) -0.06615(13) 0.37637(10) 0.0217(3) Uani 1 1 d . A .
C42 C 0.90069(16) -0.08612(12) 0.36696(10) 0.0199(3) Uani 1 1 d . . .
C43 C 0.98060(16) -0.16377(13) 0.31634(10) 0.0203(3) Uani 1 1 d . A .
H43 H 1.0702 -0.1781 0.3098 0.024 Uiso 1 1 calc R . .
C44 C 0.93448(15) -0.22106(12) 0.27503(10) 0.0202(3) Uani 1 1 d . . .
C441 C 1.02246(16) -0.30318(13) 0.21592(11) 0.0242(4) Uani 1 1 d . A .
C442 C 1.16187(17) -0.32569(16) 0.21859(13) 0.0339(4) Uani 1 1 d . . .
H44A H 1.1957 -0.2595 0.1983 0.051 Uiso 1 1 calc R A .
H44B H 1.2136 -0.3809 0.1824 0.051 Uiso 1 1 calc R . .
H44C H 1.1654 -0.3511 0.2769 0.051 Uiso 1 1 calc R . .
C443 C 0.97511(19) -0.40990(14) 0.24285(14) 0.0338(4) Uani 1 1 d . . .
H44D H 1.0314 -0.4624 0.2054 0.051 Uiso 1 1 calc R A .
H44E H 0.8873 -0.398 0.239 0.051 Uiso 1 1 calc R . .
H44F H 0.9765 -0.4374 0.3013 0.051 Uiso 1 1 calc R . .
C444 C 1.01891(19) -0.25968(16) 0.12447(12) 0.0331(4) Uani 1 1 d . . .
H44G H 1.0543 -0.1941 0.1059 0.05 Uiso 1 1 calc R A .
H44H H 0.93 -0.2433 0.122 0.05 Uiso 1 1 calc R . .
H44I H 1.0702 -0.314 0.0873 0.05 Uiso 1 1 calc R . .
C45 C 0.80186(16) -0.19775(13) 0.28607(11) 0.0219(3) Uani 1 1 d . A .
H45 H 0.7679 -0.2356 0.2584 0.026 Uiso 1 1 calc R . .
C46 C 0.71831(15) -0.12147(13) 0.33593(10) 0.0209(3) Uani 1 1 d . . .
C4 C 0.57511(15) -0.09665(13) 0.34542(11) 0.0243(4) Uani 1 1 d . A .
H4A H 0.5277 -0.1049 0.4063 0.029 Uiso 1 1 calc R . .
H4B H 0.5553 -0.1492 0.3186 0.029 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O11 C11 1.3984(18) . ?
O11 C113 1.414(9) . ?
O11 C111 1.444(9) . ?
C111 C112 1.467(7) . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?
C112 N112 1.138(5) . ?
C113 C114 1.480(7) . ?
C113 H11C 0.99 . ?
C113 H11D 0.99 . ?
C114 N114 1.138(5) . ?
C11 C12 1.389(2) . ?
C11 C16 1.395(2) . ?
C12 C13 1.392(2) . ?
C12 C2 1.517(2) . ?
C13 C14 1.399(2) . ?
C13 H13 0.95 . ?
C14 C15 1.393(2) . ?
C14 C141 1.532(2) . ?
C141 C144 1.529(3) . ?
C141 C142 1.530(3) . ?
C141 C143 1.537(3) . ?
C142 H14A 0.98 . ?
C142 H14B 0.98 . ?
C142 H14C 0.98 . ?
C143 H14D 0.98 . ?
C143 H14E 0.98 . ?
C143 H14F 0.98 . ?
C144 H14G 0.98 . ?
C144 H14H 0.98 . ?
C144 H14I 0.98 . ?
C15 C16 1.392(2) . ?
C15 H15 0.95 . ?
C16 C1 1.513(2) . ?
C1 C42 1.517(2) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
O21 C21 1.3972(18) . ?
O21 C211 1.4107(19) . ?
C211 C212 1.476(2) . ?
C211 H21A 0.99 . ?
C211 H21B 0.99 . ?
C212 N212 1.139(2) . ?
C21 C26 1.397(2) . ?
C21 C22 1.401(2) . ?
C22 C23 1.389(2) . ?
C22 C3 1.517(2) . ?
C23 C24 1.398(2) . ?
C23 H23 0.95 . ?
C24 C25 1.391(2) . ?
C24 C241 1.533(2) . ?
C241 C244 1.526(2) . ?
C241 C243 1.537(2) . ?
C241 C242 1.544(2) . ?
C242 H24A 0.98 . ?
C242 H24B 0.98 . ?
C242 H24C 0.98 . ?
C243 H24D 0.98 . ?
C243 H24E 0.98 . ?
C243 H24F 0.98 . ?
C244 H24G 0.98 . ?
C244 H24H 0.98 . ?
C244 H24I 0.98 . ?
C25 C26 1.395(2) . ?
C25 H25 0.95 . ?
C26 C2 1.522(2) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
O31 C31 1.4009(18) . ?
O31 C311 1.415(2) . ?
C311 C312 1.423(4) . ?
C311 C313 1.429(4) . ?
C311 H31A 0.99 . ?
C311 H31B 0.99 . ?
C311 H31C 0.99 . ?
C311 H31D 0.99 . ?
C312 N312 1.145(5) . ?
C312 H31D 0.5624 . ?
C313 N313 1.135(4) . ?
C31 C36 1.386(2) . ?
C31 C32 1.402(2) . ?
C32 C33 1.387(2) . ?
C32 C4 1.522(2) . ?
C33 C34 1.403(2) . ?
C33 H33 0.95 . ?
C34 C35 1.392(2) . ?
C34 C341 1.533(2) . ?
C341 C345 1.480(8) . ?
C341 C344 1.509(3) . ?
C341 C347 1.531(9) . ?
C341 C343 1.531(3) . ?
C341 C342 1.560(3) . ?
C341 C346 1.596(9) . ?
C342 H34A 0.98 . ?
C342 H34B 0.98 . ?
C342 H34C 0.98 . ?
C343 H34D 0.98 . ?
C343 H34E 0.98 . ?
C343 H34F 0.98 . ?
C344 H34G 0.98 . ?
C344 H34H 0.98 . ?
C344 H34I 0.98 . ?
C345 H34J 0.98 . ?
C345 H34K 0.98 . ?
C345 H34L 0.98 . ?
C346 H34M 0.98 . ?
C346 H34N 0.98 . ?
C346 H34O 0.98 . ?
C347 H34P 0.98 . ?
C347 H34Q 0.98 . ?
C347 H34R 0.98 . ?
C35 C36 1.393(2) . ?
C35 H35 0.95 . ?
C36 C3 1.518(2) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
O41 C41 1.3839(19) . ?
O41 H41 0.84 . ?
C41 C42 1.393(2) . ?
C41 C46 1.399(2) . ?
C42 C43 1.395(2) . ?
C43 C44 1.390(2) . ?
C43 H43 0.95 . ?
C44 C45 1.402(2) . ?
C44 C441 1.538(2) . ?
C441 C442 1.533(2) . ?
C441 C443 1.537(2) . ?
C441 C444 1.539(3) . ?
C442 H44A 0.98 . ?
C442 H44B 0.98 . ?
C442 H44C 0.98 . ?
C443 H44D 0.98 . ?
C443 H44E 0.98 . ?
C443 H44F 0.98 . ?
C444 H44G 0.98 . ?
C444 H44H 0.98 . ?
C444 H44I 0.98 . ?
C45 C46 1.387(2) . ?
C45 H45 0.95 . ?
C46 C4 1.521(2) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O11 C113 116.4(4) . . ?
C11 O11 C111 113.4(3) . . ?
O11 C111 C112 108.7(4) . . ?
O11 C111 H11A 109.9 . . ?
C112 C111 H11A 109.9 . . ?
O11 C111 H11B 109.9 . . ?
C112 C111 H11B 109.9 . . ?
H11A C111 H11B 108.3 . . ?
N112 C112 C111 177.1(6) . . ?
O11 C113 C114 111.2(4) . . ?
O11 C113 H11C 109.4 . . ?
C114 C113 H11C 109.4 . . ?
O11 C113 H11D 109.4 . . ?
C114 C113 H11D 109.4 . . ?
H11C C113 H11D 108 . . ?
N114 C114 C113 177.9(5) . . ?
C12 C11 C16 121.72(14) . . ?
C12 C11 O11 119.56(14) . . ?
C16 C11 O11 118.56(14) . . ?
C11 C12 C13 118.22(14) . . ?
C11 C12 C2 121.57(14) . . ?
C13 C12 C2 120.14(14) . . ?
C12 C13 C14 122.33(15) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 117.04(14) . . ?
C15 C14 C141 120.65(15) . . ?
C13 C14 C141 122.30(15) . . ?
C144 C141 C142 108.65(16) . . ?
C144 C141 C14 108.20(14) . . ?
C142 C141 C14 111.86(14) . . ?
C144 C141 C143 109.34(18) . . ?
C142 C141 C143 107.72(15) . . ?
C14 C141 C143 111.02(15) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C16 C15 C14 122.69(15) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C11 117.82(14) . . ?
C15 C16 C1 121.40(14) . . ?
C11 C16 C1 120.67(14) . . ?
C16 C1 C42 113.42(13) . . ?
C16 C1 H1A 108.9 . . ?
C42 C1 H1A 108.9 . . ?
C16 C1 H1B 108.9 . . ?
C42 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C21 O21 C211 118.44(12) . . ?
O21 C211 C212 113.43(14) . . ?
O21 C211 H21A 108.9 . . ?
C212 C211 H21A 108.9 . . ?
O21 C211 H21B 108.9 . . ?
C212 C211 H21B 108.9 . . ?
H21A C211 H21B 107.7 . . ?
N212 C212 C211 176.29(18) . . ?
C26 C21 O21 117.07(13) . . ?
C26 C21 C22 121.26(14) . . ?
O21 C21 C22 121.23(13) . . ?
C23 C22 C21 117.71(14) . . ?
C23 C22 C3 119.97(14) . . ?
C21 C22 C3 122.23(14) . . ?
C22 C23 C24 123.20(14) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C25 C24 C23 116.95(14) . . ?
C25 C24 C241 122.96(14) . . ?
C23 C24 C241 120.05(14) . . ?
C244 C241 C24 112.28(13) . . ?
C244 C241 C243 108.43(14) . . ?
C24 C241 C243 109.16(14) . . ?
C244 C241 C242 108.37(14) . . ?
C24 C241 C242 109.27(13) . . ?
C243 C241 C242 109.28(14) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C24 C25 C26 122.35(15) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C21 118.53(14) . . ?
C25 C26 C2 120.23(14) . . ?
C21 C26 C2 121.23(14) . . ?
C12 C2 C26 113.16(12) . . ?
C12 C2 H2A 108.9 . . ?
C26 C2 H2A 108.9 . . ?
C12 C2 H2B 108.9 . . ?
C26 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
C31 O31 C311 113.75(12) . . ?
O31 C311 C312 120.3(2) . . ?
O31 C311 C313 117.19(19) . . ?
O31 C311 H31A 107.2 . . ?
C312 C311 H31A 107.2 . . ?
O31 C311 H31B 107.2 . . ?
C312 C311 H31B 107.2 . . ?
H31A C311 H31B 106.9 . . ?
O31 C311 H31C 108 . . ?
C313 C311 H31C 108 . . ?
O31 C311 H31D 108 . . ?
C313 C311 H31D 108 . . ?
H31C C311 H31D 107.2 . . ?
N312 C312 C311 175.5(4) . . ?
N313 C313 C311 178.2(4) . . ?
C36 C31 O31 119.44(14) . . ?
C36 C31 C32 121.78(14) . . ?
O31 C31 C32 118.70(14) . . ?
C33 C32 C31 117.99(14) . . ?
C33 C32 C4 121.38(15) . . ?
C31 C32 C4 120.52(14) . . ?
C32 C33 C34 121.99(15) . . ?
C32 C33 H33 119 . . ?
C34 C33 H33 119 . . ?
C35 C34 C33 117.43(14) . . ?
C35 C34 C341 122.29(15) . . ?
C33 C34 C341 120.24(14) . . ?
C345 C341 C344 126.7(8) . . ?
C345 C341 C347 116.2(10) . . ?
C344 C341 C347 47.8(9) . . ?
C345 C341 C343 46.2(9) . . ?
C344 C341 C343 110.26(16) . . ?
C347 C341 C343 142.4(8) . . ?
C345 C341 C34 119.5(8) . . ?
C344 C341 C34 113.32(15) . . ?
C347 C341 C34 108.2(8) . . ?
C343 C341 C34 108.92(15) . . ?
C345 C341 C342 61.4(9) . . ?
C344 C341 C342 107.81(16) . . ?
C347 C341 C342 64.8(9) . . ?
C343 C341 C342 107.47(16) . . ?
C34 C341 C342 108.88(14) . . ?
C345 C341 C346 105.7(10) . . ?
C344 C341 C346 56.0(10) . . ?
C347 C341 C346 103.8(10) . . ?
C343 C341 C346 63.5(10) . . ?
C34 C341 C346 101.0(9) . . ?
C342 C341 C346 150.0(9) . . ?
C341 C342 H34A 109.5 . . ?
C341 C342 H34B 109.5 . . ?
C341 C342 H34C 109.5 . . ?
C341 C343 H34D 109.5 . . ?
C341 C343 H34E 109.5 . . ?
C341 C343 H34F 109.5 . . ?
C341 C344 H34G 109.5 . . ?
C341 C344 H34H 109.5 . . ?
C341 C344 H34I 109.5 . . ?
C341 C345 H34J 109.5 . . ?
C341 C345 H34K 109.5 . . ?
H34J C345 H34K 109.5 . . ?
C341 C345 H34L 109.5 . . ?
H34J C345 H34L 109.5 . . ?
H34K C345 H34L 109.5 . . ?
C341 C346 H34M 109.5 . . ?
C341 C346 H34N 109.5 . . ?
H34M C346 H34N 109.5 . . ?
C341 C346 H34O 109.5 . . ?
H34M C346 H34O 109.5 . . ?
H34N C346 H34O 109.5 . . ?
C341 C347 H34P 109.5 . . ?
C341 C347 H34Q 109.5 . . ?
H34P C347 H34Q 109.5 . . ?
C341 C347 H34R 109.5 . . ?
H34P C347 H34R 109.5 . . ?
H34Q C347 H34R 109.5 . . ?
C34 C35 C36 122.37(15) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C31 C36 C35 117.92(14) . . ?
C31 C36 C3 122.68(14) . . ?
C35 C36 C3 119.33(14) . . ?
C22 C3 C36 111.23(12) . . ?
C22 C3 H3A 109.4 . . ?
C36 C3 H3A 109.4 . . ?
C22 C3 H3B 109.4 . . ?
C36 C3 H3B 109.4 . . ?
H3A C3 H3B 108 . . ?
C41 O41 H41 109.5 . . ?
O41 C41 C42 118.81(15) . . ?
O41 C41 C46 119.78(15) . . ?
C42 C41 C46 121.36(15) . . ?
C41 C42 C43 118.17(15) . . ?
C41 C42 C1 121.02(15) . . ?
C43 C42 C1 120.80(15) . . ?
C44 C43 C42 122.65(15) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C43 C44 C45 117.07(15) . . ?
C43 C44 C441 123.00(15) . . ?
C45 C44 C441 119.86(15) . . ?
C442 C441 C443 108.11(15) . . ?
C442 C441 C44 112.13(14) . . ?
C443 C441 C44 109.39(14) . . ?
C442 C441 C444 108.48(15) . . ?
C443 C441 C444 109.34(15) . . ?
C44 C441 C444 109.35(14) . . ?
C441 C442 H44A 109.5 . . ?
C441 C442 H44B 109.5 . . ?
H44A C442 H44B 109.5 . . ?
C441 C442 H44C 109.5 . . ?
H44A C442 H44C 109.5 . . ?
H44B C442 H44C 109.5 . . ?
C441 C443 H44D 109.5 . . ?
C441 C443 H44E 109.5 . . ?
H44D C443 H44E 109.5 . . ?
C441 C443 H44F 109.5 . . ?
H44D C443 H44F 109.5 . . ?
H44E C443 H44F 109.5 . . ?
C441 C444 H44G 109.5 . . ?
C441 C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C441 C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
C46 C45 C44 122.48(16) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C41 118.25(15) . . ?
C45 C46 C4 121.21(15) . . ?
C41 C46 C4 120.53(15) . . ?
C46 C4 C32 112.33(13) . . ?
C46 C4 H4A 109.1 . . ?
C32 C4 H4A 109.1 . . ?
C46 C4 H4B 109.1 . . ?
C32 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.301 0.869 0.087 10 0 ' '
2 0.384 0.447 0.730 33 1 ' '
3 0.397 0.606 0.286 9 0 ' '
4 0.627 0.551 0.268 31 1 ' '
5 0.624 0.385 0.716 8 0 ' '
6 0.699 0.131 0.913 10 0 ' '
_platon_squeeze_details          
;
;
#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_modd274
_database_code_depnum_ccdc_archive 'CCDC 1456443'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;

_audit_creation_date             2012-07-09T21:51:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C58 H76 N4 O6'
_chemical_formula_moiety         'C56 H70 N4 O5, C2 H6 O'
_chemical_formula_weight         925.23

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_cell_length_a                   10.6671(5)
_cell_length_b                   12.4238(5)
_cell_length_c                   21.0581(9)
_cell_angle_alpha                81.960(4)
_cell_angle_beta                 79.731(4)
_cell_angle_gamma                84.962(4)
_cell_volume                     2713.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9118
_cell_measurement_theta_min      2.8082
_cell_measurement_theta_max      31.4873

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
      CrysAlisPro, Oxford Diffraction Ltd.,
  Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_absorpt_correction_T_min  0.87277
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      0.0406699
_diffrn_orient_matrix_ub_12      -0.033915
_diffrn_orient_matrix_ub_13      -0.0204086
_diffrn_orient_matrix_ub_21      0.0002348
_diffrn_orient_matrix_ub_22      -0.0417484
_diffrn_orient_matrix_ub_23      0.0266324
_diffrn_orient_matrix_ub_31      -0.0541692
_diffrn_orient_matrix_ub_32      -0.0210042
_diffrn_orient_matrix_ub_33      -0.0079726
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.055
_diffrn_reflns_number            32902
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_full        29
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             14427
_reflns_number_gt                10878
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

The atoms of one tertiary butyl group and the solvent ethanol molecule 
were modelled as being disordered over two sets of sites. The occupancies 
of the tertiary butyl group were refined to 0.765(5) and its complement with
those of the solvent molecule constrained to 0.5 after trial refinement.
The geometries of the solvent were restrained to ideal values.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0809P)²+1.7596P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14427
_refine_ls_number_parameters     689
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.2064
_refine_ls_wR_factor_gt          0.1905
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.47071(18) 0.22984(17) 0.71362(10) 0.0215(4) Uani 1 1 d . . .
O11 O 0.50005(13) 0.24562(12) 0.64597(7) 0.0233(3) Uani 1 1 d . . .
C111 C 0.62364(19) 0.20144(18) 0.62058(10) 0.0246(4) Uani 1 1 d . . .
H11A H 0.658 0.1511 0.6551 0.03 Uiso 1 1 calc R . .
H11B H 0.6822 0.2609 0.6059 0.03 Uiso 1 1 calc R . .
C112 C 0.6157(2) 0.14010(17) 0.56335(10) 0.0239(4) Uani 1 1 d . . .
O112 O 0.51291(15) 0.13481(13) 0.54535(8) 0.0306(4) Uani 1 1 d . . .
N113 N 0.72532(17) 0.09258(15) 0.53513(9) 0.0289(4) Uani 1 1 d . . .
C114 C 0.8496(2) 0.0987(2) 0.55454(13) 0.0371(6) Uani 1 1 d . . .
H11C H 0.847 0.1639 0.5771 0.045 Uiso 1 1 calc R . .
H11D H 0.9158 0.1075 0.5151 0.045 Uiso 1 1 calc R . .
C115 C 0.8865(3) -0.0009(2) 0.59879(15) 0.0479(7) Uani 1 1 d . . .
H11E H 0.8226 -0.0088 0.6386 0.072 Uiso 1 1 calc R . .
H11F H 0.9702 0.007 0.61 0.072 Uiso 1 1 calc R . .
H11G H 0.8905 -0.0656 0.5765 0.072 Uiso 1 1 calc R . .
C116 C 0.7263(2) 0.0379(2) 0.47748(12) 0.0348(5) Uani 1 1 d . . .
H11H H 0.6418 0.009 0.4798 0.042 Uiso 1 1 calc R . .
H11I H 0.7908 -0.0245 0.4773 0.042 Uiso 1 1 calc R . .
C117 C 0.7566(3) 0.1145(2) 0.41475(12) 0.0403(6) Uani 1 1 d . . .
H11J H 0.6895 0.1736 0.4133 0.06 Uiso 1 1 calc R . .
H11K H 0.7607 0.0742 0.3775 0.06 Uiso 1 1 calc R . .
H11L H 0.8389 0.1451 0.4129 0.06 Uiso 1 1 calc R . .
C12 C 0.51164(18) 0.30062(17) 0.75081(10) 0.0224(4) Uani 1 1 d . . .
C13 C 0.48381(19) 0.27908(18) 0.81791(10) 0.0248(4) Uani 1 1 d . . .
H13 H 0.5146 0.3252 0.8433 0.03 Uiso 1 1 calc R . .
C14 C 0.4125(2) 0.19248(18) 0.84994(10) 0.0256(4) Uani 1 1 d . . .
C141 C 0.3875(2) 0.17213(19) 0.92468(11) 0.0295(5) Uani 1 1 d . . .
C142 C 0.2960(3) 0.0823(2) 0.95061(13) 0.0458(7) Uani 1 1 d . . .
H14A H 0.2132 0.1039 0.937 0.069 Uiso 1 1 calc R . .
H14B H 0.2847 0.0706 0.9982 0.069 Uiso 1 1 calc R . .
H14C H 0.3312 0.0147 0.9333 0.069 Uiso 1 1 calc R . .
C143 C 0.3309(3) 0.2764(2) 0.95301(13) 0.0438(6) Uani 1 1 d . . .
H14D H 0.2509 0.3005 0.9371 0.066 Uiso 1 1 calc R . .
H14E H 0.3915 0.3335 0.9394 0.066 Uiso 1 1 calc R . .
H14F H 0.3142 0.2618 1.0006 0.066 Uiso 1 1 calc R . .
C144 C 0.5153(3) 0.1382(2) 0.94865(12) 0.0403(6) Uani 1 1 d . . .
H14G H 0.5005 0.1254 0.9963 0.06 Uiso 1 1 calc R . .
H14H H 0.5741 0.1964 0.9337 0.06 Uiso 1 1 calc R . .
H14I H 0.5527 0.0713 0.9312 0.06 Uiso 1 1 calc R . .
C15 C 0.3676(2) 0.12740(18) 0.81121(11) 0.0272(4) Uani 1 1 d . . .
H15 H 0.3166 0.0692 0.8317 0.033 Uiso 1 1 calc R . .
C16 C 0.39497(18) 0.14470(17) 0.74349(10) 0.0237(4) Uani 1 1 d . . .
C1 C 0.33898(19) 0.07301(18) 0.70413(11) 0.0254(4) Uani 1 1 d . . .
H1A H 0.3755 0.0901 0.6575 0.03 Uiso 1 1 calc R . .
H1B H 0.3634 -0.0043 0.7179 0.03 Uiso 1 1 calc R . .
C21 C 0.38460(19) 0.53289(16) 0.70531(10) 0.0221(4) Uani 1 1 d . . .
O21 O 0.36601(13) 0.47583(12) 0.65596(7) 0.0240(3) Uani 1 1 d . . .
C211 C 0.4469(2) 0.5040(2) 0.59519(11) 0.0325(5) Uani 1 1 d . . .
H21A H 0.4786 0.4371 0.5752 0.039 Uiso 1 1 calc R . .
H21B H 0.5216 0.5397 0.6026 0.039 Uiso 1 1 calc R . .
C212 C 0.3770(2) 0.57823(19) 0.55057(11) 0.0292(5) Uani 1 1 d . . .
N213 N 0.3223(2) 0.63478(18) 0.51609(10) 0.0386(5) Uani 1 1 d . . .
C22 C 0.29254(19) 0.61303(17) 0.72555(10) 0.0240(4) Uani 1 1 d . A .
C23 C 0.3090(2) 0.66492(18) 0.77804(11) 0.0288(5) Uani 1 1 d . . .
H23 H 0.2471 0.7202 0.7921 0.035 Uiso 1 1 calc R . .
C24 C 0.4123(2) 0.63856(19) 0.81031(11) 0.0293(5) Uani 1 1 d . . .
C241 C 0.4293(2) 0.6932(2) 0.86924(12) 0.0366(6) Uani 1 1 d . . .
C242 C 0.3130(3) 0.7673(3) 0.89237(16) 0.0566(8) Uani 1 1 d . . .
H24A H 0.3261 0.7972 0.9312 0.085 Uiso 1 1 calc R . .
H24B H 0.2368 0.7252 0.9029 0.085 Uiso 1 1 calc R . .
H24C H 0.3014 0.8271 0.8578 0.085 Uiso 1 1 calc R . .
C243 C 0.5463(3) 0.7604(3) 0.85102(14) 0.0529(8) Uani 1 1 d . . .
H24D H 0.5322 0.8197 0.8166 0.079 Uiso 1 1 calc R . .
H24E H 0.6212 0.7137 0.8355 0.079 Uiso 1 1 calc R . .
H24F H 0.5609 0.7911 0.8893 0.079 Uiso 1 1 calc R . .
C244 C 0.4475(3) 0.6049(2) 0.92665(13) 0.0471(7) Uani 1 1 d . . .
H24G H 0.4586 0.6397 0.9641 0.071 Uiso 1 1 calc R . .
H24H H 0.5233 0.5571 0.914 0.071 Uiso 1 1 calc R . .
H24I H 0.3722 0.5618 0.9383 0.071 Uiso 1 1 calc R . .
C25 C 0.5025(2) 0.55743(18) 0.78823(11) 0.0285(5) Uani 1 1 d . . .
H25 H 0.5751 0.5395 0.809 0.034 Uiso 1 1 calc R . .
C26 C 0.48968(19) 0.50224(17) 0.73702(10) 0.0238(4) Uani 1 1 d . . .
C2 C 0.57771(18) 0.40414(17) 0.72034(11) 0.0236(4) Uani 1 1 d . . .
H2A H 0.6583 0.4059 0.7372 0.028 Uiso 1 1 calc R . .
H2B H 0.5985 0.4054 0.6725 0.028 Uiso 1 1 calc R . .
C31 C 0.04106(19) 0.48238(18) 0.68331(10) 0.0247(4) Uani 1 1 d . . .
O31 O 0.08834(14) 0.49428(13) 0.61652(7) 0.0281(3) Uani 1 1 d . . .
C311 C 0.0179(2) 0.5751(2) 0.58014(11) 0.0311(5) Uani 1 1 d . . .
H31A H 0.0642 0.5886 0.5349 0.037 Uiso 1 1 calc R . .
H31B H 0.0105 0.6441 0.5995 0.037 Uiso 1 1 calc R . .
C312 C -0.1116(2) 0.5410(2) 0.57940(12) 0.0354(5) Uani 1 1 d . . .
N313 N -0.2103(2) 0.5115(2) 0.58050(12) 0.0496(6) Uani 1 1 d . . .
C32 C -0.03634(19) 0.39740(18) 0.71042(11) 0.0262(4) Uani 1 1 d . . .
C33 C -0.08325(19) 0.38747(18) 0.77689(11) 0.0271(4) Uani 1 1 d . . .
H33 H -0.1374 0.3304 0.7954 0.032 Uiso 1 1 calc R . .
C34 C -0.05410(19) 0.45757(18) 0.81714(11) 0.0255(4) Uani 1 1 d . A .
C341 C -0.1020(2) 0.4423(2) 0.89078(11) 0.0318(5) Uani 1 1 d . . .
C342 C -0.2108(3) 0.3643(3) 0.90973(16) 0.0397(9) Uani 0.765(5) 1 d P A 1
H34A H -0.1787 0.2914 0.8992 0.06 Uiso 0.765(5) 1 calc PR A 1
H34B H -0.2801 0.391 0.8855 0.06 Uiso 0.765(5) 1 calc PR A 1
H34C H -0.243 0.3609 0.9565 0.06 Uiso 0.765(5) 1 calc PR A 1
C343 C 0.0100(4) 0.3945(4) 0.92403(18) 0.0498(11) Uani 0.765(5) 1 d P A 1
H34D H 0.0415 0.3245 0.9088 0.075 Uiso 0.765(5) 1 calc PR A 1
H34E H -0.0182 0.3834 0.9713 0.075 Uiso 0.765(5) 1 calc PR A 1
H34F H 0.0786 0.4449 0.9134 0.075 Uiso 0.765(5) 1 calc PR A 1
C344 C -0.1517(3) 0.5516(3) 0.91479(16) 0.0384(9) Uani 0.765(5) 1 d P A 1
H34G H -0.1826 0.54 0.9618 0.058 Uiso 0.765(5) 1 calc PR A 1
H34H H -0.2218 0.5834 0.8923 0.058 Uiso 0.765(5) 1 calc PR A 1
H34I H -0.0825 0.6013 0.9056 0.058 Uiso 0.765(5) 1 calc PR A 1
C345 C -0.0356(17) 0.5081(16) 0.9291(6) 0.074(6) Uani 0.235(5) 1 d P A 2
H34J H -0.0667 0.4898 0.9757 0.111 Uiso 0.235(5) 1 calc PR A 2
H34K H -0.0541 0.586 0.9163 0.111 Uiso 0.235(5) 1 calc PR A 2
H34L H 0.0568 0.491 0.92 0.111 Uiso 0.235(5) 1 calc PR A 2
C346 C -0.2453(12) 0.4738(17) 0.9019(6) 0.070(6) Uani 0.235(5) 1 d P A 2
H34M H -0.2908 0.4182 0.8882 0.105 Uiso 0.235(5) 1 calc PR A 2
H34N H -0.2617 0.5443 0.8764 0.105 Uiso 0.235(5) 1 calc PR A 2
H34O H -0.2753 0.4791 0.9482 0.105 Uiso 0.235(5) 1 calc PR A 2
C347 C -0.075(2) 0.3200(16) 0.9197(8) 0.091(7) Uani 0.235(5) 1 d P A 2
H34P H 0.0145 0.2969 0.9049 0.137 Uiso 0.235(5) 1 calc PR A 2
H34Q H -0.1306 0.2736 0.9047 0.137 Uiso 0.235(5) 1 calc PR A 2
H34R H -0.092 0.3134 0.9673 0.137 Uiso 0.235(5) 1 calc PR A 2
C35 C 0.02848(19) 0.53859(17) 0.78831(11) 0.0252(4) Uani 1 1 d . . .
H35 H 0.0525 0.5861 0.8151 0.03 Uiso 1 1 calc R A .
C36 C 0.07674(19) 0.55257(17) 0.72232(10) 0.0234(4) Uani 1 1 d . A .
C3 C 0.17382(19) 0.63730(17) 0.69465(11) 0.0250(4) Uani 1 1 d . . .
H3A H 0.1971 0.6372 0.647 0.03 Uiso 1 1 calc R A .
H3B H 0.1354 0.7106 0.7029 0.03 Uiso 1 1 calc R . .
C41 C 0.1340(2) 0.18413(18) 0.68502(10) 0.0264(4) Uani 1 1 d . . .
O41 O 0.20327(14) 0.27084(14) 0.65207(8) 0.0327(4) Uani 1 1 d . . .
C411 C 0.2553(2) 0.2698(2) 0.58657(13) 0.0390(6) Uani 1 1 d . . .
H41A H 0.3244 0.2112 0.5828 0.047 Uiso 1 1 calc R . .
H41B H 0.2941 0.3399 0.5698 0.047 Uiso 1 1 calc R . .
C412 C 0.1617(2) 0.2528(2) 0.54539(12) 0.0343(5) Uani 1 1 d . . .
N413 N 0.0945(2) 0.2385(2) 0.51224(11) 0.0441(5) Uani 1 1 d . . .
C42 C 0.1950(2) 0.08898(18) 0.71248(10) 0.0257(4) Uani 1 1 d . . .
C43 C 0.1181(2) 0.01244(18) 0.75215(11) 0.0287(5) Uani 1 1 d . . .
H43 H 0.1579 -0.0531 0.7705 0.034 Uiso 1 1 calc R . .
C44 C -0.0149(2) 0.02800(19) 0.76606(11) 0.0301(5) Uani 1 1 d . . .
C441 C -0.0939(2) -0.0567(2) 0.81270(14) 0.0403(6) Uani 1 1 d . . .
C442 C -0.0840(3) -0.1613(2) 0.7834(2) 0.0687(11) Uani 1 1 d U . .
H44A H -0.1319 -0.2159 0.8141 0.103 Uiso 1 1 calc R . .
H44B H 0.0059 -0.1877 0.7741 0.103 Uiso 1 1 calc R . .
H44C H -0.1194 -0.1485 0.7429 0.103 Uiso 1 1 calc R . .
C443 C -0.0452(4) -0.0726(4) 0.87794(19) 0.0939(14) Uani 1 1 d U . .
H44D H -0.0978 -0.1235 0.9092 0.141 Uiso 1 1 calc R . .
H44E H -0.0505 -0.0023 0.8947 0.141 Uiso 1 1 calc R . .
H44F H 0.0438 -0.1021 0.8716 0.141 Uiso 1 1 calc R . .
C444 C -0.2337(3) -0.0180(3) 0.8284(2) 0.0733(12) Uani 1 1 d U . .
H44G H -0.2706 -0.0058 0.7883 0.11 Uiso 1 1 calc R . .
H44H H -0.2409 0.0503 0.8475 0.11 Uiso 1 1 calc R . .
H44I H -0.2798 -0.0734 0.8593 0.11 Uiso 1 1 calc R . .
C45 C -0.0707(2) 0.12320(19) 0.73700(12) 0.0312(5) Uani 1 1 d . . .
H45 H -0.1611 0.1347 0.7448 0.037 Uiso 1 1 calc R . .
C46 C 0.0014(2) 0.20244(18) 0.69673(11) 0.0279(5) Uani 1 1 d . . .
C4 C -0.0612(2) 0.30980(19) 0.67151(12) 0.0307(5) Uani 1 1 d . . .
H4A H -0.1543 0.3035 0.6757 0.037 Uiso 1 1 calc R . .
H4B H -0.0262 0.3295 0.6249 0.037 Uiso 1 1 calc R . .
O101 O 0.4297(16) 0.2527(11) 0.4331(7) 0.130(4) Uani 0.5 1 d PD B 1
H101 H 0.4526 0.2208 0.4675 0.195 Uiso 0.5 1 calc PR B 1
C101 C 0.4073(8) 0.1754(7) 0.3948(4) 0.060(2) Uani 0.5 1 d PD B 1
H10A H 0.3466 0.1235 0.4206 0.072 Uiso 0.5 1 calc PR B 1
H10B H 0.4881 0.134 0.3796 0.072 Uiso 0.5 1 calc PR B 1
C102 C 0.3535(10) 0.2332(6) 0.3385(3) 0.081(3) Uani 0.5 1 d PD B 1
H10C H 0.2654 0.2604 0.3531 0.121 Uiso 0.5 1 calc PR B 1
H10D H 0.3543 0.183 0.3064 0.121 Uiso 0.5 1 calc PR B 1
H10E H 0.4049 0.2946 0.3186 0.121 Uiso 0.5 1 calc PR B 1
O201 O 0.4297(6) 0.2594(5) 0.4367(2) 0.0296(11) Uani 0.5 1 d PD C 2
H201 H 0.447 0.2054 0.4632 0.044 Uiso 0.5 1 calc PR C 2
C201 C 0.3656(8) 0.2274(8) 0.3930(4) 0.063(2) Uani 0.5 1 d PD C 2
H20A H 0.339 0.292 0.3641 0.075 Uiso 0.5 1 calc PR C 2
H20B H 0.2877 0.1924 0.4164 0.075 Uiso 0.5 1 calc PR C 2
C202 C 0.4438(7) 0.1528(7) 0.3550(4) 0.067(2) Uani 0.5 1 d PD C 2
H20C H 0.5216 0.1871 0.3324 0.101 Uiso 0.5 1 calc PR C 2
H20D H 0.3969 0.1325 0.3229 0.101 Uiso 0.5 1 calc PR C 2
H20E H 0.4668 0.0874 0.3834 0.101 Uiso 0.5 1 calc PR C 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 O11 1.393(2) . ?
C11 C16 1.396(3) . ?
C11 C12 1.400(3) . ?
O11 C111 1.424(2) . ?
C111 C112 1.531(3) . ?
C112 O112 1.233(2) . ?
C112 N113 1.341(3) . ?
N113 C114 1.467(3) . ?
N113 C116 1.470(3) . ?
C114 C115 1.509(4) . ?
C116 C117 1.518(4) . ?
C12 C13 1.384(3) . ?
C12 C2 1.526(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.393(3) . ?
C14 C141 1.537(3) . ?
C141 C142 1.526(3) . ?
C141 C143 1.532(3) . ?
C141 C144 1.541(3) . ?
C15 C16 1.393(3) . ?
C16 C1 1.521(3) . ?
C1 C42 1.513(3) . ?
C21 O21 1.388(2) . ?
C21 C22 1.391(3) . ?
C21 C26 1.403(3) . ?
O21 C211 1.428(3) . ?
C211 C212 1.475(3) . ?
C212 N213 1.139(3) . ?
C22 C23 1.399(3) . ?
C22 C3 1.513(3) . ?
C23 C24 1.388(3) . ?
C24 C25 1.400(3) . ?
C24 C241 1.540(3) . ?
C241 C243 1.526(4) . ?
C241 C242 1.528(4) . ?
C241 C244 1.542(4) . ?
C25 C26 1.388(3) . ?
C26 C2 1.514(3) . ?
C31 C32 1.392(3) . ?
C31 C36 1.396(3) . ?
C31 O31 1.399(3) . ?
O31 C311 1.421(3) . ?
C311 C312 1.484(3) . ?
C312 N313 1.140(3) . ?
C32 C33 1.392(3) . ?
C32 C4 1.518(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.397(3) . ?
C34 C341 1.534(3) . ?
C341 C345 1.521(14) . ?
C341 C343 1.525(4) . ?
C341 C346 1.529(13) . ?
C341 C344 1.534(4) . ?
C341 C342 1.539(4) . ?
C341 C347 1.58(2) . ?
C35 C36 1.385(3) . ?
C36 C3 1.525(3) . ?
C41 O41 1.391(3) . ?
C41 C46 1.395(3) . ?
C41 C42 1.401(3) . ?
O41 C411 1.393(3) . ?
C411 C412 1.480(3) . ?
C412 N413 1.127(3) . ?
C42 C43 1.395(3) . ?
C43 C44 1.399(3) . ?
C44 C45 1.390(3) . ?
C44 C441 1.534(3) . ?
C441 C442 1.502(4) . ?
C441 C444 1.520(4) . ?
C441 C443 1.535(5) . ?
C45 C46 1.395(3) . ?
C46 C4 1.510(3) . ?
O101 C101 1.399(11) . ?
C101 C102 1.478(9) . ?
O201 C201 1.360(8) . ?
C201 C202 1.426(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 C11 C16 118.60(18) . . ?
O11 C11 C12 120.72(18) . . ?
C16 C11 C12 120.62(19) . . ?
C11 O11 C111 113.92(15) . . ?
O11 C111 C112 109.88(16) . . ?
O112 C112 N113 122.75(19) . . ?
O112 C112 C111 120.79(18) . . ?
N113 C112 C111 116.46(18) . . ?
C112 N113 C114 124.21(18) . . ?
C112 N113 C116 119.41(19) . . ?
C114 N113 C116 116.18(18) . . ?
N113 C114 C115 112.7(2) . . ?
N113 C116 C117 111.93(19) . . ?
C13 C12 C11 118.41(19) . . ?
C13 C12 C2 118.89(18) . . ?
C11 C12 C2 122.58(19) . . ?
C12 C13 C14 122.84(19) . . ?
C15 C14 C13 117.0(2) . . ?
C15 C14 C141 123.0(2) . . ?
C13 C14 C141 119.97(19) . . ?
C142 C141 C143 108.4(2) . . ?
C142 C141 C14 112.15(19) . . ?
C143 C141 C14 110.42(19) . . ?
C142 C141 C144 108.6(2) . . ?
C143 C141 C144 108.4(2) . . ?
C14 C141 C144 108.84(18) . . ?
C14 C15 C16 122.3(2) . . ?
C15 C16 C11 118.70(19) . . ?
C15 C16 C1 119.49(19) . . ?
C11 C16 C1 121.78(19) . . ?
C42 C1 C16 112.15(17) . . ?
O21 C21 C22 118.81(18) . . ?
O21 C21 C26 119.26(18) . . ?
C22 C21 C26 121.71(19) . . ?
C21 O21 C211 114.19(16) . . ?
O21 C211 C212 110.67(18) . . ?
N213 C212 C211 179.3(3) . . ?
C21 C22 C23 117.98(19) . . ?
C21 C22 C3 120.71(18) . . ?
C23 C22 C3 121.17(19) . . ?
C24 C23 C22 122.4(2) . . ?
C23 C24 C25 117.61(19) . . ?
C23 C24 C241 122.7(2) . . ?
C25 C24 C241 119.7(2) . . ?
C243 C241 C242 108.9(2) . . ?
C243 C241 C24 109.3(2) . . ?
C242 C241 C24 112.3(2) . . ?
C243 C241 C244 109.6(2) . . ?
C242 C241 C244 107.2(2) . . ?
C24 C241 C244 109.5(2) . . ?
C26 C25 C24 122.3(2) . . ?
C25 C26 C21 117.99(19) . . ?
C25 C26 C2 121.22(19) . . ?
C21 C26 C2 120.48(18) . . ?
C26 C2 C12 109.07(16) . . ?
C32 C31 C36 120.9(2) . . ?
C32 C31 O31 119.36(19) . . ?
C36 C31 O31 119.68(19) . . ?
C31 O31 C311 113.35(16) . . ?
O31 C311 C312 111.2(2) . . ?
N313 C312 C311 177.5(3) . . ?
C33 C32 C31 118.47(19) . . ?
C33 C32 C4 118.9(2) . . ?
C31 C32 C4 122.4(2) . . ?
C34 C33 C32 122.6(2) . . ?
C33 C34 C35 116.9(2) . . ?
C33 C34 C341 121.8(2) . . ?
C35 C34 C341 121.17(19) . . ?
C345 C341 C343 57.4(8) . . ?
C345 C341 C346 109.6(10) . . ?
C343 C341 C346 144.4(5) . . ?
C345 C341 C344 53.4(8) . . ?
C343 C341 C344 109.5(3) . . ?
C346 C341 C344 60.0(8) . . ?
C345 C341 C34 114.4(5) . . ?
C343 C341 C34 107.8(2) . . ?
C346 C341 C34 107.7(5) . . ?
C344 C341 C34 110.7(2) . . ?
C345 C341 C342 133.7(6) . . ?
C343 C341 C342 108.9(3) . . ?
C346 C341 C342 53.1(8) . . ?
C344 C341 C342 107.9(2) . . ?
C34 C341 C342 111.9(2) . . ?
C345 C341 C347 104.6(10) . . ?
C343 C341 C347 52.5(7) . . ?
C346 C341 C347 110.6(11) . . ?
C344 C341 C347 139.1(7) . . ?
C34 C341 C347 110.0(7) . . ?
C342 C341 C347 59.4(8) . . ?
C36 C35 C34 122.7(2) . . ?
C35 C36 C31 118.31(19) . . ?
C35 C36 C3 120.12(19) . . ?
C31 C36 C3 121.42(19) . . ?
C22 C3 C36 110.65(18) . . ?
O41 C41 C46 116.5(2) . . ?
O41 C41 C42 121.26(18) . . ?
C46 C41 C42 121.7(2) . . ?
C41 O41 C411 119.28(19) . . ?
O41 C411 C412 114.0(2) . . ?
N413 C412 C411 177.2(3) . . ?
C43 C42 C41 117.48(19) . . ?
C43 C42 C1 120.7(2) . . ?
C41 C42 C1 121.65(19) . . ?
C42 C43 C44 122.9(2) . . ?
C45 C44 C43 117.3(2) . . ?
C45 C44 C441 122.2(2) . . ?
C43 C44 C441 120.4(2) . . ?
C442 C441 C444 109.0(3) . . ?
C442 C441 C44 109.9(2) . . ?
C444 C441 C44 112.2(2) . . ?
C442 C441 C443 112.0(3) . . ?
C444 C441 C443 105.4(3) . . ?
C44 C441 C443 108.4(2) . . ?
C44 C45 C46 122.3(2) . . ?
C41 C46 C45 118.4(2) . . ?
C41 C46 C4 120.6(2) . . ?
C45 C46 C4 120.8(2) . . ?
C46 C4 C32 109.24(17) . . ?
O101 C101 C102 108.3(8) . . ?
O201 C201 C202 110.7(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O101 H101 O112 0.84 2 2.840(14) 175.4 .
O201 H201 O112 0.84 2.04 2.812(5) 152.7 .

#===END
