# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_2IPyNO
_database_code_depnum_ccdc_archive 'CCDC 1407237'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;
_audit_creation_date             2015-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C5 H4 I N O'
_chemical_formula_sum            'C5 H4 I N O'
_chemical_formula_weight         220.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C5 H4 N1 O1 I1'
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   8.3971(2)
_cell_length_b                   8.3248(3)
_cell_length_c                   9.1806(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.672(3)
_cell_angle_gamma                90
_cell_volume                     641.49(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1677
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.6510
_cell_measurement_theta_min      3.4330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.890
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58196
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.3613
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.1215
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2242
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_min         3.304
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0053
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -59.00   54.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1368   19.0000 -120.0000 113

#__ type_ start__ end____ width___ exp.time_
  2 omega   16.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3868   57.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3868  -99.0000  -60.0000 51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0542372000
_diffrn_orient_matrix_UB_12      -0.0558178000
_diffrn_orient_matrix_UB_13      -0.0293418000
_diffrn_orient_matrix_UB_21      0.0369937000
_diffrn_orient_matrix_UB_22      0.0630968000
_diffrn_orient_matrix_UB_23      -0.0383792000
_diffrn_orient_matrix_UB_31      0.0532274000
_diffrn_orient_matrix_UB_32      0.0130264000
_diffrn_orient_matrix_UB_33      0.0602770000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1001
_reflns_number_total             1149
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.17532(3) 0.87375(3) 0.36759(3) 0.01554(15) Uani 1 1 d . . . . .
O1 O -0.1087(4) 0.6284(3) 0.1269(4) 0.0178(8) Uani 1 1 d . . . . .
N1 N -0.0003(5) 0.6034(4) 0.2330(4) 0.0130(8) Uani 1 1 d . . . . .
C2 C 0.1111(5) 0.4875(6) 0.2165(5) 0.0177(10) Uani 1 1 d . . . . .
H2 H 0.1089 0.4225 0.1314 0.021 Uiso 1 1 calc R . . . .
C3 C 0.2270(6) 0.4641(6) 0.3225(5) 0.0209(11) Uani 1 1 d . . . . .
H3 H 0.3044 0.3823 0.3103 0.025 Uiso 1 1 calc R . . . .
C4 C 0.2329(5) 0.5574(5) 0.4467(5) 0.0170(10) Uani 1 1 d . . . . .
H4 H 0.3138 0.5415 0.5199 0.020 Uiso 1 1 calc R . . . .
C5 C 0.1182(5) 0.6745(6) 0.4620(5) 0.0162(10) Uani 1 1 d . . . . .
H5 H 0.1206 0.7408 0.5463 0.019 Uiso 1 1 calc R . . . .
C6 C 0.0005(5) 0.6963(5) 0.3565(5) 0.0143(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
I1 C6 2.093(5) . ?
O1 N1 1.329(5) . ?
N1 C2 1.356(6) . ?
N1 C6 1.373(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(6) . ?

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
O1 N1 C2 119.3(4) . . ?
O1 N1 C6 120.3(4) . . ?
C2 N1 C6 120.4(4) . . ?
N1 C2 H2 120.0 . . ?
N1 C2 C3 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.3(4) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.6 . . ?
N1 C6 I1 116.8(3) . . ?
N1 C6 C5 119.6(4) . . ?
C5 C6 I1 123.5(3) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -9 -8 0.0991 -0.0415 -8.9834 -8.0429 0.7352 -0.2597 -0.6040
2 8 9 0.1196 2.0339 7.9828 9.0430 -0.6006 0.2319 0.7573
8 -9 1 0.1163 7.9458 -8.9918 0.9823 0.9040 -0.3111 0.3650
-7 9 0 0.0986 -6.9473 8.9906 0.0203 -0.8792 0.3095 -0.2514
-8 -6 8 0.0475 -8.0286 -5.9630 8.0393 -0.3385 -0.9818 -0.0204
7 6 -9 0.0592 7.0301 5.9641 -9.0419 0.3137 0.9834 -0.0931
10 5 2 0.1335 10.0155 4.9695 1.9983 0.2072 0.6074 0.7183
-7 -2 -10 0.1739 -6.9979 -1.9892 -10.0331 0.0259 0.0007 -1.0032
5 1 11 0.1671 4.9939 0.9964 11.0393 -0.1087 -0.1761 0.9442
-5 10 4 0.0644 -4.9464 9.9874 4.0350 -0.9441 0.2923 0.1100
-6 -10 -1 0.0706 -6.0455 -9.9637 -1.0056 0.2578 -0.8137 -0.5122
5 11 -2 0.0700 5.0534 10.9608 -2.0043 -0.2789 0.9555 0.2909

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2IPyNO_1
_database_code_depnum_ccdc_archive 'CCDC 1407238'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_2IPyNO_1            
;
PROBLEM: Check Calcd Residual Density  1.29A From     O2B       3.11 eA-3  
RESPONSE: Unresolved disorder
;
# end Validation Reply Form
_audit_creation_date             2015-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H48 O8, C5 H4 I N O, 3(H2 O)'
_chemical_formula_sum            'C45 H58 I N O12'
_chemical_formula_weight         931.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C5 H4 N1 O1 I1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4821(3)
_cell_length_b                   15.6440(5)
_cell_length_c                   23.8049(7)
_cell_angle_alpha                95.809(3)
_cell_angle_beta                 99.751(2)
_cell_angle_gamma                106.037(2)
_cell_volume                     4348.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6711
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.3740
_cell_measurement_theta_min      4.0100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.1237
_exptl_crystal_size_mid          0.0712
_exptl_crystal_size_min          0.061
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26293
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.750
_diffrn_reflns_theta_max         66.747
_diffrn_reflns_theta_min         3.274
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176   37.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   82.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1176  -99.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00  122.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6154 -125.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6154  -30.0000  -30.0000 51

#__ type_ start__ end____ width___ exp.time_
  5 omega   86.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6154   30.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega  107.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6154  125.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega   80.00  176.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6154   45.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6154  -30.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega   29.00  138.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6154  -77.0000  -30.0000 109

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6154  -30.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
 11 omega   24.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6154  -94.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 12 omega  -67.00   30.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176   57.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
 13 omega -112.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176  -57.0000   60.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0430501000
_diffrn_orient_matrix_UB_12      0.0747018000
_diffrn_orient_matrix_UB_13      0.0267906000
_diffrn_orient_matrix_UB_21      0.0203437000
_diffrn_orient_matrix_UB_22      -0.0313107000
_diffrn_orient_matrix_UB_23      0.0591360000
_diffrn_orient_matrix_UB_31      0.1223029000
_diffrn_orient_matrix_UB_32      0.0648142000
_diffrn_orient_matrix_UB_33      0.0143170000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11065
_reflns_number_total             15297
_reflns_odcompleteness_completeness 99.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.883
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         15297
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1063P)²+3.2661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2095
_refine_special_details          
;
 The final model has large residual electron density of 3.11e-3 and 2.69e-3 
 close to oxygen and iodine of 2-IPyNO guest molecule.No attempt was made to 
 resolve the observed large residual peaks in the fourier difference map. As a 
 result, although the water molecules (O2W, O3W and O6W) have reasonable 
 Ueq values, negative electron density peaks were observed in the fourier 
 difference map. This can be accounted due to unresolved large residual 
 electron density close to iodine atoms.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3WA,H3WB} of O3W, {H1WA,H1WB} of O1W, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H6WA,H6WB} of O6W, {H4WA,H4WB} of O4W, {H5WA,H5WB} of
  O5W, {H2WA,H2WB} of O2W, All O(H) groups
2. Restrained distances
 O4W-H4WB
 0.82 with sigma of 0.02
 O1W-H1WA
 0.82 with sigma of 0.02
 O2W-H2WB
 0.82 with sigma of 0.02
 O6W-H6WB
 0.82 with sigma of 0.02
3.a Riding coordinates:
 O3W(H3WA,H3WB), O4W(H4WA,H4WB), O2W(H2WA,H2WB), O1W(H1WA,H1WB), O6W(H6WA,H6WB)
3.b Free rotating group:
 O5W(H5WA,H5WB)
3.c Ternary CH refined with riding coordinates:
 C7A(H7A), C14A(H14A), C21A(H21A), C28A(H28A), C7(H7), C14(H14), C21(H21),
 C28(H28)
3.d Secondary CH2 refined with riding coordinates:
 C29A(H29A,H29B), C31A(H31A,H31B), C33A(H33A,H33B), C35A(H35A,H35B), C29(H29C,
 H29D), C31(H31C,H31D), C33(H33C,H33D), C35(H35C,H35D)
3.e Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C9A(H9A), C16A(H16A), C23A(H23A), C2(H2), C9(H9), C16(H16),
 C23(H23), C1AA(H1AA), C2AA(H2AA), C3AA(H3AA), C4AA(H4AA), C3B(H3B), C4B(H4B),
 C5B(H5B), C6B(H6B)
3.f Idealised Me refined as rotating group:
 C30A(H30A,H30B,H30C), C32A(H32A,H32B,H32C), C34A(H34A,H34B,H34C), C36A(H36A,
 H36B,H36C), C37A(H37A,H37B,H37C), C38A(H38A,H38B,H38C), C39A(H39A,H39B,H39C),
 C40A(H40A,H40B,H40C), C30(H30D,H30E,H30F), C32(H32D,H32E,H32F), C34(H34D,H34E,
 H34F), C36(H36D,H36E,H36F), C37(H37D,H37E,H37F), C38(H38D,H38E,H38F), C39(H39D,
 H39E,H39F), C40(H40D,H40E,H40F)
3.g Idealised tetrahedral OH refined as rotating group:
 O4A(H4A), O6A(H6A), O11A(H11A), O13A(H13A), O18A(H18A), O20A(H20A),
 O25A(H25A), O27A(H27A), O4(H4), O6(H6), O11(H11), O13(H13), O18(H18), O20(H20),
  O25(H25), O27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.3985(5) 0.1665(4) 0.8072(2) 0.0187(11) Uani 1 1 d . . . . .
C2A C 0.4885(4) 0.1308(4) 0.8057(2) 0.0172(11) Uani 1 1 d . . . . .
H2A H 0.5025 0.0944 0.8329 0.021 Uiso 1 1 calc R . . . .
C3A C 0.5583(4) 0.1460(4) 0.7664(2) 0.0165(11) Uani 1 1 d . . . . .
C4A C 0.5370(5) 0.2026(4) 0.7268(3) 0.0214(12) Uani 1 1 d . . . . .
C5A C 0.4492(5) 0.2418(4) 0.7254(3) 0.0220(12) Uani 1 1 d . . . . .
C6A C 0.3804(5) 0.2220(4) 0.7669(2) 0.0194(11) Uani 1 1 d . . . . .
C7A C 0.6514(4) 0.1011(4) 0.7655(2) 0.0176(11) Uani 1 1 d . . . . .
H7A H 0.6661 0.0983 0.7263 0.021 Uiso 1 1 calc R . . . .
C8A C 0.7630(4) 0.1575(4) 0.8061(3) 0.0169(11) Uani 1 1 d . . . . .
C9A C 0.7855(5) 0.1476(4) 0.8633(2) 0.0179(11) Uani 1 1 d . . . . .
H9A H 0.7292 0.1083 0.8773 0.021 Uiso 1 1 calc R . . . .
C10A C 0.8885(4) 0.1934(4) 0.9014(2) 0.0163(11) Uani 1 1 d . . . . .
C11A C 0.9691(4) 0.2550(4) 0.8792(3) 0.0186(11) Uani 1 1 d . . . . .
C12A C 0.9499(5) 0.2725(4) 0.8230(3) 0.0194(12) Uani 1 1 d . . . . .
C13A C 0.8456(5) 0.2216(4) 0.7865(2) 0.0183(11) Uani 1 1 d . . . . .
C14A C 0.9113(5) 0.1800(4) 0.9640(2) 0.0188(11) Uani 1 1 d . . . . .
H14A H 0.9940 0.2013 0.9782 0.023 Uiso 1 1 calc R . . . .
C15A C 0.8596(5) 0.2401(4) 0.9991(2) 0.0177(11) Uani 1 1 d . . . . .
C16A C 0.7473(5) 0.2084(4) 1.0075(2) 0.0182(11) Uani 1 1 d . . . . .
H16A H 0.7040 0.1499 0.9911 0.022 Uiso 1 1 calc R . . . .
C17A C 0.6992(5) 0.2610(4) 1.0391(2) 0.0172(11) Uani 1 1 d . . . . .
C18A C 0.7656(5) 0.3494(4) 1.0634(2) 0.0179(11) Uani 1 1 d . . . . .
C19A C 0.8775(5) 0.3835(4) 1.0560(3) 0.0203(12) Uani 1 1 d . . . . .
C20A C 0.9217(5) 0.3275(4) 1.0237(3) 0.0199(12) Uani 1 1 d . . . . .
C21A C 0.5798(5) 0.2230(4) 1.0503(2) 0.0177(11) Uani 1 1 d . . . . .
H21A H 0.5780 0.2560 1.0872 0.021 Uiso 1 1 calc R . . . .
C22A C 0.4911(4) 0.2419(4) 1.0043(2) 0.0162(11) Uani 1 1 d . . . . .
C23A C 0.4474(4) 0.1878(4) 0.9507(2) 0.0171(11) Uani 1 1 d . . . . .
H23A H 0.4713 0.1373 0.9430 0.021 Uiso 1 1 calc R . . . .
C24A C 0.3695(4) 0.2059(3) 0.9080(2) 0.0148(10) Uani 1 1 d . . . . .
C25A C 0.3379(4) 0.2839(4) 0.9194(3) 0.0187(11) Uani 1 1 d . . . . .
C26A C 0.3779(5) 0.3407(4) 0.9733(3) 0.0204(12) Uani 1 1 d . . . . .
C27A C 0.4529(5) 0.3178(4) 1.0145(2) 0.0191(11) Uani 1 1 d . . . . .
C28A C 0.3208(4) 0.1431(4) 0.8501(2) 0.0179(11) Uani 1 1 d . . . . .
H28A H 0.2490 0.1540 0.8339 0.022 Uiso 1 1 calc R . . . .
C29A C 0.2913(5) 0.0430(4) 0.8567(3) 0.0220(12) Uani 1 1 d . . . . .
H29A H 0.2630 0.0069 0.8187 0.026 Uiso 1 1 calc R . . . .
H29B H 0.3603 0.0303 0.8739 0.026 Uiso 1 1 calc R . . . .
C30A C 0.2027(6) 0.0150(4) 0.8936(3) 0.0296(14) Uani 1 1 d . . . . .
H30A H 0.2299 0.0505 0.9313 0.044 Uiso 1 1 calc GR . . . .
H30B H 0.1895 -0.0476 0.8968 0.044 Uiso 1 1 calc GR . . . .
H30C H 0.1327 0.0245 0.8758 0.044 Uiso 1 1 calc GR . . . .
C31A C 0.6168(5) 0.0042(4) 0.7777(3) 0.0204(12) Uani 1 1 d . . . . .
H31A H 0.6806 -0.0198 0.7772 0.025 Uiso 1 1 calc R . . . .
H31B H 0.6004 0.0044 0.8161 0.025 Uiso 1 1 calc R . . . .
C32A C 0.5139(5) -0.0573(4) 0.7347(3) 0.0274(13) Uani 1 1 d . . . . .
H32A H 0.4928 -0.1156 0.7464 0.041 Uiso 1 1 calc GR . . . .
H32B H 0.5322 -0.0629 0.6972 0.041 Uiso 1 1 calc GR . . . .
H32C H 0.4516 -0.0323 0.7333 0.041 Uiso 1 1 calc GR . . . .
C33A C 0.8704(5) 0.0805(4) 0.9713(3) 0.0231(12) Uani 1 1 d . . . . .
H33A H 0.7882 0.0581 0.9585 0.028 Uiso 1 1 calc R . . . .
H33B H 0.8888 0.0755 1.0118 0.028 Uiso 1 1 calc R . . . .
C34A C 0.9253(6) 0.0219(5) 0.9367(3) 0.0347(15) Uani 1 1 d . . . . .
H34A H 1.0067 0.0468 0.9468 0.052 Uiso 1 1 calc GR . . . .
H34B H 0.8996 0.0205 0.8962 0.052 Uiso 1 1 calc GR . . . .
H34C H 0.9038 -0.0382 0.9456 0.052 Uiso 1 1 calc GR . . . .
C35A C 0.5511(5) 0.1230(4) 1.0570(3) 0.0260(13) Uani 1 1 d . . . . .
H35A H 0.5452 0.0876 1.0201 0.031 Uiso 1 1 calc R . . . .
H35B H 0.6129 0.1142 1.0842 0.031 Uiso 1 1 calc R . . . .
C36A C 0.4409(6) 0.0895(5) 1.0778(3) 0.0354(16) Uani 1 1 d . . . . .
H36A H 0.4470 0.1232 1.1148 0.053 Uiso 1 1 calc GR . . . .
H36B H 0.4266 0.0268 1.0810 0.053 Uiso 1 1 calc GR . . . .
H36C H 0.3792 0.0971 1.0507 0.053 Uiso 1 1 calc GR . . . .
C37A C 0.4267(6) 0.3014(5) 0.6819(3) 0.0354(16) Uani 1 1 d . . . . .
H37A H 0.4291 0.3588 0.7015 0.053 Uiso 1 1 calc GR . . . .
H37B H 0.3528 0.2737 0.6575 0.053 Uiso 1 1 calc GR . . . .
H37C H 0.4837 0.3096 0.6588 0.053 Uiso 1 1 calc GR . . . .
C38A C 1.0369(5) 0.3410(4) 0.8011(3) 0.0224(12) Uani 1 1 d . . . . .
H38A H 1.0765 0.3109 0.7785 0.034 Uiso 1 1 calc GR . . . .
H38B H 1.0904 0.3811 0.8331 0.034 Uiso 1 1 calc GR . . . .
H38C H 0.9993 0.3748 0.7775 0.034 Uiso 1 1 calc GR . . . .
C39A C 0.9481(5) 0.4777(4) 1.0833(3) 0.0294(14) Uani 1 1 d . . . . .
H39A H 0.9752 0.4789 1.1237 0.044 Uiso 1 1 calc GR . . . .
H39B H 0.9024 0.5178 1.0786 0.044 Uiso 1 1 calc GR . . . .
H39C H 1.0119 0.4966 1.0651 0.044 Uiso 1 1 calc GR . . . .
C40A C 0.3405(5) 0.4227(4) 0.9848(3) 0.0268(13) Uani 1 1 d . . . . .
H40A H 0.2785 0.4090 1.0046 0.040 Uiso 1 1 calc GR . . . .
H40B H 0.3161 0.4415 0.9489 0.040 Uiso 1 1 calc GR . . . .
H40C H 0.4030 0.4703 1.0082 0.040 Uiso 1 1 calc GR . . . .
O4A O 0.6041(4) 0.2228(3) 0.68624(19) 0.0296(10) Uani 1 1 d . . . . .
H4A H 0.6715 0.2394 0.7024 0.044 Uiso 1 1 calc GR . . . .
O6A O 0.2918(4) 0.2585(3) 0.76904(19) 0.0274(10) Uani 1 1 d . . . . .
H6A H 0.2916 0.2934 0.7456 0.041 Uiso 1 1 calc GR . . . .
O11A O 1.0718(3) 0.3009(3) 0.91719(18) 0.0234(9) Uani 1 1 d . . . . .
H11A H 1.1221 0.3162 0.8989 0.035 Uiso 1 1 calc GR . . . .
O13A O 0.8201(3) 0.2328(3) 0.72983(18) 0.0239(9) Uani 1 1 d . . . . .
H13A H 0.8793 0.2511 0.7182 0.036 Uiso 1 1 calc GR . . . .
O18A O 0.7246(3) 0.4061(3) 1.09648(19) 0.0239(9) Uani 1 1 d . . . . .
H18A H 0.6548 0.3884 1.0893 0.036 Uiso 1 1 calc GR . . . .
O20A O 1.0343(3) 0.3639(3) 1.02025(18) 0.0233(9) Uani 1 1 d . . . . .
H20A H 1.0419 0.3511 0.9872 0.035 Uiso 1 1 calc GR . . . .
O25A O 0.2646(3) 0.3098(3) 0.87824(18) 0.0226(9) Uani 1 1 d . . . . .
H25A H 0.2690 0.2895 0.8458 0.034 Uiso 1 1 calc GR . . . .
O27A O 0.4963(3) 0.3750(3) 1.06746(19) 0.0250(9) Uani 1 1 d . . . . .
H27A H 0.4617 0.3539 1.0917 0.037 Uiso 1 1 calc GR . . . .
C1 C 1.1551(4) 0.8282(4) 0.6028(3) 0.0171(11) Uani 1 1 d . . . . .
C2 C 1.0668(4) 0.8343(4) 0.5605(3) 0.0183(11) Uani 1 1 d . . . . .
H2 H 1.0398 0.8838 0.5651 0.022 Uiso 1 1 calc R . . . .
C3 C 1.0170(5) 0.7691(4) 0.5117(3) 0.0180(11) Uani 1 1 d . . . . .
C4 C 1.0546(5) 0.6930(4) 0.5077(3) 0.0193(11) Uani 1 1 d . . . . .
C5 C 1.1411(5) 0.6827(4) 0.5485(3) 0.0192(11) Uani 1 1 d . . . . .
C6 C 1.1933(5) 0.7528(4) 0.5951(2) 0.0195(11) Uani 1 1 d . . . . .
C7 C 0.9279(4) 0.7806(4) 0.4629(2) 0.0173(11) Uani 1 1 d . . . . .
H7 H 0.9330 0.7440 0.4281 0.021 Uiso 1 1 calc R . . . .
C8 C 0.8069(4) 0.7430(4) 0.4718(2) 0.0147(10) Uani 1 1 d . . . . .
C9 C 0.7587(5) 0.7956(4) 0.5046(2) 0.0154(11) Uani 1 1 d . . . . .
H9 H 0.8042 0.8523 0.5234 0.018 Uiso 1 1 calc R . . . .
C10 C 0.6455(5) 0.7669(4) 0.5103(2) 0.0171(11) Uani 1 1 d . . . . .
C11 C 0.5793(5) 0.6813(4) 0.4822(2) 0.0167(11) Uani 1 1 d . . . . .
C12 C 0.6228(5) 0.6242(4) 0.4499(2) 0.0168(11) Uani 1 1 d . . . . .
C13 C 0.7368(5) 0.6563(4) 0.4454(2) 0.0184(11) Uani 1 1 d . . . . .
C14 C 0.5963(4) 0.8258(4) 0.5471(2) 0.0177(11) Uani 1 1 d . . . . .
H14 H 0.5132 0.8019 0.5353 0.021 Uiso 1 1 calc R . . . .
C15 C 0.6267(5) 0.8154(4) 0.6103(2) 0.0177(11) Uani 1 1 d . . . . .
C16 C 0.7293(4) 0.8700(4) 0.6465(2) 0.0161(11) Uani 1 1 d . . . . .
H16 H 0.7795 0.9120 0.6308 0.019 Uiso 1 1 calc R . . . .
C17 C 0.7588(4) 0.8637(4) 0.7046(2) 0.0158(11) Uani 1 1 d . . . . .
C18 C 0.6832(5) 0.7991(4) 0.7269(3) 0.0176(11) Uani 1 1 d . . . . .
C19 C 0.5809(5) 0.7423(4) 0.6933(2) 0.0190(11) Uani 1 1 d . . . . .
C20 C 0.5561(4) 0.7510(4) 0.6341(3) 0.0180(11) Uani 1 1 d . . . . .
C21 C 0.8708(5) 0.9248(4) 0.7425(2) 0.0185(11) Uani 1 1 d . . . . .
H21 H 0.8587 0.9303 0.7821 0.022 Uiso 1 1 calc R . . . .
C22 C 0.9690(4) 0.8840(4) 0.7425(2) 0.0162(11) Uani 1 1 d . . . . .
C23 C 1.0368(4) 0.9008(4) 0.7015(2) 0.0165(11) Uani 1 1 d . . . . .
H23 H 1.0159 0.9315 0.6721 0.020 Uiso 1 1 calc R . . . .
C24 C 1.1343(4) 0.8738(4) 0.7026(2) 0.0159(11) Uani 1 1 d . . . . .
C25 C 1.1625(5) 0.8245(4) 0.7461(3) 0.0202(12) Uani 1 1 d . . . . .
C26 C 1.0954(5) 0.8038(4) 0.7871(3) 0.0196(11) Uani 1 1 d . . . . .
C27 C 0.9990(5) 0.8345(4) 0.7845(3) 0.0195(11) Uani 1 1 d . . . . .
C28 C 1.2066(4) 0.8977(4) 0.6574(2) 0.0180(11) Uani 1 1 d . . . . .
H28 H 1.2821 0.8923 0.6727 0.022 Uiso 1 1 calc R . . . .
C29 C 1.2232(5) 0.9957(4) 0.6475(3) 0.0223(12) Uani 1 1 d . . . . .
H29C H 1.1502 1.0020 0.6302 0.027 Uiso 1 1 calc R . . . .
H29D H 1.2503 1.0349 0.6844 0.027 Uiso 1 1 calc R . . . .
C30 C 1.3072(5) 1.0257(4) 0.6086(3) 0.0281(14) Uani 1 1 d . . . . .
H30D H 1.3787 1.0170 0.6245 0.042 Uiso 1 1 calc GR . . . .
H30E H 1.3183 1.0882 0.6060 0.042 Uiso 1 1 calc GR . . . .
H30F H 1.2775 0.9907 0.5708 0.042 Uiso 1 1 calc GR . . . .
C31 C 0.9501(5) 0.8770(4) 0.4498(3) 0.0210(12) Uani 1 1 d . . . . .
H31C H 0.8888 0.8790 0.4193 0.025 Uiso 1 1 calc R . . . .
H31D H 0.9495 0.9163 0.4839 0.025 Uiso 1 1 calc R . . . .
C32 C 1.0632(6) 0.9122(4) 0.4312(3) 0.0311(14) Uani 1 1 d . . . . .
H32D H 1.1247 0.9150 0.4624 0.047 Uiso 1 1 calc GR . . . .
H32E H 1.0708 0.9713 0.4214 0.047 Uiso 1 1 calc GR . . . .
H32F H 1.0655 0.8724 0.3983 0.047 Uiso 1 1 calc GR . . . .
C33 C 0.6289(5) 0.9240(4) 0.5366(3) 0.0210(12) Uani 1 1 d . . . . .
H33C H 0.7109 0.9499 0.5483 0.025 Uiso 1 1 calc R . . . .
H33D H 0.6081 0.9251 0.4956 0.025 Uiso 1 1 calc R . . . .
C34 C 0.5723(7) 0.9819(5) 0.5689(3) 0.0357(16) Uani 1 1 d . . . . .
H34D H 0.6026 0.9899 0.6095 0.054 Uiso 1 1 calc GR . . . .
H34E H 0.4916 0.9529 0.5613 0.054 Uiso 1 1 calc GR . . . .
H34F H 0.5868 1.0396 0.5562 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.9023(5) 1.0214(4) 0.7270(3) 0.0211(12) Uani 1 1 d . . . . .
H35C H 0.9142 1.0184 0.6877 0.025 Uiso 1 1 calc R . . . .
H35D H 0.8389 1.0454 0.7287 0.025 Uiso 1 1 calc R . . . .
C36 C 1.0085(5) 1.0850(4) 0.7670(3) 0.0275(13) Uani 1 1 d . . . . .
H36D H 0.9979 1.0876 0.8061 0.041 Uiso 1 1 calc GR . . . .
H36E H 1.0222 1.1441 0.7564 0.041 Uiso 1 1 calc GR . . . .
H36F H 1.0726 1.0636 0.7638 0.041 Uiso 1 1 calc GR . . . .
C37 C 1.1813(5) 0.6001(4) 0.5439(3) 0.0248(13) Uani 1 1 d . . . . .
H37D H 1.2135 0.5917 0.5818 0.037 Uiso 1 1 calc GR . . . .
H37E H 1.2381 0.6079 0.5207 0.037 Uiso 1 1 calc GR . . . .
H37F H 1.1180 0.5483 0.5264 0.037 Uiso 1 1 calc GR . . . .
C38 C 0.5507(5) 0.5318(4) 0.4211(3) 0.0250(13) Uani 1 1 d . . . . .
H38D H 0.4910 0.5364 0.3914 0.038 Uiso 1 1 calc GR . . . .
H38E H 0.5179 0.4990 0.4492 0.038 Uiso 1 1 calc GR . . . .
H38F H 0.5970 0.5008 0.4044 0.038 Uiso 1 1 calc GR . . . .
C39 C 0.4970(5) 0.6752(4) 0.7181(3) 0.0258(13) Uani 1 1 d . . . . .
H39D H 0.5294 0.6290 0.7294 0.039 Uiso 1 1 calc GR . . . .
H39E H 0.4282 0.6486 0.6894 0.039 Uiso 1 1 calc GR . . . .
H39F H 0.4800 0.7053 0.7511 0.039 Uiso 1 1 calc GR . . . .
C40 C 1.1239(5) 0.7492(5) 0.8328(3) 0.0284(14) Uani 1 1 d . . . . .
H40D H 1.0657 0.6923 0.8264 0.043 Uiso 1 1 calc GR . . . .
H40E H 1.1284 0.7812 0.8701 0.043 Uiso 1 1 calc GR . . . .
H40F H 1.1958 0.7393 0.8309 0.043 Uiso 1 1 calc GR . . . .
O4 O 0.9983(3) 0.6241(3) 0.46149(19) 0.0240(9) Uani 1 1 d . . . . .
H4 H 1.0444 0.6139 0.4430 0.036 Uiso 1 1 calc GR . . . .
O6 O 1.2812(3) 0.7472(3) 0.63770(18) 0.0228(9) Uani 1 1 d . . . . .
H6 H 1.3297 0.7334 0.6226 0.034 Uiso 1 1 calc GR . . . .
O11 O 0.4658(3) 0.6495(3) 0.48779(18) 0.0218(8) Uani 1 1 d . . . . .
H11 H 0.4241 0.6597 0.4604 0.033 Uiso 1 1 calc GR . . . .
O13 O 0.7781(3) 0.6001(3) 0.41249(17) 0.0199(8) Uani 1 1 d . . . . .
H13 H 0.8449 0.6068 0.4269 0.030 Uiso 1 1 calc GR . . . .
O18 O 0.7110(3) 0.7954(3) 0.78448(18) 0.0251(9) Uani 1 1 d . . . . .
H18 H 0.6641 0.7529 0.7926 0.038 Uiso 1 1 calc GR . . . .
O20 O 0.4536(3) 0.6934(3) 0.60194(17) 0.0192(8) Uani 1 1 d . . . . .
H20 H 0.4632 0.6737 0.5705 0.029 Uiso 1 1 calc GR . . . .
O25 O 1.2572(3) 0.7944(3) 0.75039(18) 0.0240(9) Uani 1 1 d . . . . .
H25 H 1.2734 0.7882 0.7185 0.036 Uiso 1 1 calc GR . . . .
O27 O 0.9357(4) 0.8122(3) 0.82600(18) 0.0261(9) Uani 1 1 d . . . . .
H27 H 0.8692 0.8093 0.8134 0.039 Uiso 1 1 calc GR . . . .
C0AA C 0.9446(5) 0.5763(4) 0.6471(3) 0.0260(13) Uani 1 1 d . . . . .
C1AA C 0.9334(6) 0.6624(4) 0.6539(3) 0.0319(14) Uani 1 1 d . . . . .
H1AA H 0.9902 0.7094 0.6781 0.038 Uiso 1 1 calc R . . . .
C2AA C 0.8369(6) 0.6774(4) 0.6242(3) 0.0324(15) Uani 1 1 d . . . . .
H2AA H 0.8280 0.7346 0.6288 0.039 Uiso 1 1 calc R . . . .
C3AA C 0.7551(6) 0.6085(4) 0.5883(3) 0.0298(14) Uani 1 1 d . . . . .
H3AA H 0.6904 0.6181 0.5676 0.036 Uiso 1 1 calc R . . . .
C4AA C 0.7699(6) 0.5240(4) 0.5830(3) 0.0295(14) Uani 1 1 d . . . . .
H4AA H 0.7134 0.4766 0.5588 0.035 Uiso 1 1 calc R . . . .
I1A I 1.08495(4) 0.55013(3) 0.69443(2) 0.03539(14) Uani 1 1 d . . . . .
N1A N 0.8628(4) 0.5078(3) 0.6115(2) 0.0234(11) Uani 1 1 d . . . . .
O1A O 0.8726(4) 0.4244(3) 0.6053(2) 0.0304(10) Uani 1 1 d . . . . .
C2B C 0.6788(6) 0.4496(5) 0.7999(3) 0.0342(15) Uani 1 1 d . . . . .
C3B C 0.7442(6) 0.4024(5) 0.8269(4) 0.0418(18) Uani 1 1 d . . . . .
H3B H 0.8088 0.3977 0.8139 0.050 Uiso 1 1 calc R . . . .
C4B C 0.7144(7) 0.3613(5) 0.8741(4) 0.045(2) Uani 1 1 d . . . . .
H4B H 0.7581 0.3284 0.8921 0.054 Uiso 1 1 calc R . . . .
C5B C 0.6223(7) 0.3700(5) 0.8928(3) 0.0401(17) Uani 1 1 d . . . . .
H5B H 0.6029 0.3446 0.9247 0.048 Uiso 1 1 calc R . . . .
C6B C 0.5546(6) 0.4176(4) 0.8644(3) 0.0319(15) Uani 1 1 d . . . . .
H6B H 0.4893 0.4218 0.8770 0.038 Uiso 1 1 calc R . . . .
I2B I 0.71805(5) 0.51648(4) 0.73195(3) 0.05697(19) Uani 1 1 d . . . . .
N2B N 0.5834(5) 0.4566(4) 0.8196(3) 0.0301(12) Uani 1 1 d . . . . .
O2B O 0.5190(4) 0.5025(3) 0.7933(2) 0.0381(11) Uani 1 1 d . . . . .
O5W O 0.9610(4) 0.2989(3) 0.6636(2) 0.0351(11) Uani 1 1 d . . . . .
H5WA H 0.9435 0.3393 0.6460 0.053 Uiso 1 1 d G . . . .
H5WB H 1.0318 0.3166 0.6786 0.053 Uiso 1 1 d G . . . .
O3W O 0.2014(4) 0.3610(3) 0.6995(2) 0.0313(10) Uani 1 1 d . . . . .
H3WA H 0.2364 0.4103 0.7219 0.038 Uiso 1 1 d R . . . .
H3WB H 0.2096 0.3752 0.6673 0.038 Uiso 1 1 d R . . . .
O4W O 0.8399(5) 0.6608(5) 0.8783(3) 0.0617(18) Uani 1 1 d D . . . .
H4WA H 0.8845 0.6490 0.9077 0.093 Uiso 1 1 d R . . . .
H4WB H 0.8756 0.6993 0.8605 0.093 Uiso 1 1 d DR . . . .
O2W O 0.2918(5) 0.5080(4) 0.7849(2) 0.0467(13) Uani 1 1 d D . . . .
H2WA H 0.2891 0.5309 0.8195 0.070 Uiso 1 1 d R . . . .
H2WB H 0.3582 0.4943 0.7917 0.070 Uiso 1 1 d DR . . . .
O1W O 0.6262(4) 0.6692(3) 0.8526(2) 0.0337(10) Uani 1 1 d D . . . .
H1WA H 0.5885 0.6183 0.8280 0.040 Uiso 1 1 d DR . . . .
H1WB H 0.6877 0.6588 0.8557 0.040 Uiso 1 1 d R . . . .
O6W O 0.6568(6) 0.2840(6) 0.5839(3) 0.078(2) Uani 1 1 d D . . . .
H6WA H 0.6475 0.2565 0.6120 0.117 Uiso 1 1 d R . . . .
H6WB H 0.7364 0.3133 0.5881 0.117 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
C1A C2A 1.391(8) . ?
C1A C6A 1.389(8) . ?
C1A C28A 1.527(8) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.377(8) . ?
C3A C4A 1.399(8) . ?
C3A C7A 1.518(7) . ?
C4A C5A 1.394(8) . ?
C4A O4A 1.386(7) . ?
C5A C6A 1.417(8) . ?
C5A C37A 1.505(8) . ?
C6A O6A 1.383(7) . ?
C7A H7A 0.9800 . ?
C7A C8A 1.531(8) . ?
C7A C31A 1.530(8) . ?
C8A C9A 1.377(8) . ?
C8A C13A 1.404(8) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.398(8) . ?
C10A C11A 1.403(8) . ?
C10A C14A 1.515(8) . ?
C11A C12A 1.386(9) . ?
C11A O11A 1.395(7) . ?
C12A C13A 1.410(8) . ?
C12A C38A 1.505(8) . ?
C13A O13A 1.372(7) . ?
C14A H14A 0.9800 . ?
C14A C15A 1.535(8) . ?
C14A C33A 1.537(8) . ?
C15A C16A 1.407(8) . ?
C15A C20A 1.383(8) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.381(8) . ?
C17A C18A 1.406(8) . ?
C17A C21A 1.524(8) . ?
C18A C19A 1.399(8) . ?
C18A O18A 1.383(7) . ?
C19A C20A 1.393(8) . ?
C19A C39A 1.505(8) . ?
C20A O20A 1.383(7) . ?
C21A H21A 0.9800 . ?
C21A C22A 1.532(7) . ?
C21A C35A 1.537(8) . ?
C22A C23A 1.391(8) . ?
C22A C27A 1.410(8) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.391(8) . ?
C24A C25A 1.397(8) . ?
C24A C28A 1.532(8) . ?
C25A C26A 1.411(8) . ?
C25A O25A 1.393(7) . ?
C26A C27A 1.384(8) . ?
C26A C40A 1.498(8) . ?
C27A O27A 1.398(7) . ?
C28A H28A 0.9800 . ?
C28A C29A 1.538(8) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C29A C30A 1.525(8) . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C31A C32A 1.515(8) . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33A C34A 1.541(9) . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C35A C36A 1.516(9) . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
O4A H4A 0.8200 . ?
O6A H6A 0.8200 . ?
O11A H11A 0.8200 . ?
O13A H13A 0.8200 . ?
O18A H18A 0.8200 . ?
O20A H20A 0.8200 . ?
O25A H25A 0.8200 . ?
O27A H27A 0.8200 . ?
C1 C2 1.392(8) . ?
C1 C6 1.396(8) . ?
C1 C28 1.527(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(8) . ?
C3 C4 1.397(8) . ?
C3 C7 1.527(8) . ?
C4 C5 1.381(8) . ?
C4 O4 1.394(7) . ?
C5 C6 1.405(8) . ?
C5 C37 1.509(8) . ?
C6 O6 1.390(7) . ?
C7 H7 0.9800 . ?
C7 C8 1.522(7) . ?
C7 C31 1.532(8) . ?
C8 C9 1.396(8) . ?
C8 C13 1.409(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(8) . ?
C10 C11 1.394(8) . ?
C10 C14 1.526(8) . ?
C11 C12 1.397(8) . ?
C11 O11 1.400(7) . ?
C12 C13 1.398(8) . ?
C12 C38 1.496(8) . ?
C13 O13 1.378(7) . ?
C14 H14 0.9800 . ?
C14 C15 1.524(8) . ?
C14 C33 1.535(8) . ?
C15 C16 1.409(8) . ?
C15 C20 1.381(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(8) . ?
C17 C18 1.395(8) . ?
C17 C21 1.530(8) . ?
C18 C19 1.394(8) . ?
C18 O18 1.367(7) . ?
C19 C20 1.420(8) . ?
C19 C39 1.506(8) . ?
C20 O20 1.388(7) . ?
C21 H21 0.9800 . ?
C21 C22 1.530(7) . ?
C21 C35 1.551(8) . ?
C22 C23 1.394(8) . ?
C22 C27 1.389(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(8) . ?
C24 C25 1.406(8) . ?
C24 C28 1.528(8) . ?
C25 C26 1.398(8) . ?
C25 O25 1.381(7) . ?
C26 C27 1.408(8) . ?
C26 C40 1.503(8) . ?
C27 O27 1.380(7) . ?
C28 H28 0.9800 . ?
C28 C29 1.538(8) . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C29 C30 1.523(8) . ?
C30 H30D 0.9600 . ?
C30 H30E 0.9600 . ?
C30 H30F 0.9600 . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C31 C32 1.523(8) . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C33 C34 1.520(8) . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34F 0.9600 . ?
C35 H35C 0.9700 . ?
C35 H35D 0.9700 . ?
C35 C36 1.519(8) . ?
C36 H36D 0.9600 . ?
C36 H36E 0.9600 . ?
C36 H36F 0.9600 . ?
C37 H37D 0.9600 . ?
C37 H37E 0.9600 . ?
C37 H37F 0.9600 . ?
C38 H38D 0.9600 . ?
C38 H38E 0.9600 . ?
C38 H38F 0.9600 . ?
C39 H39D 0.9600 . ?
C39 H39E 0.9600 . ?
C39 H39F 0.9600 . ?
C40 H40D 0.9600 . ?
C40 H40E 0.9600 . ?
C40 H40F 0.9600 . ?
O4 H4 0.8200 . ?
O6 H6 0.8200 . ?
O11 H11 0.8200 . ?
O13 H13 0.8200 . ?
O18 H18 0.8200 . ?
O20 H20 0.8200 . ?
O25 H25 0.8200 . ?
O27 H27 0.8200 . ?
C0AA C1AA 1.387(9) . ?
C0AA I1A 2.080(6) . ?
C0AA N1A 1.353(8) . ?
C1AA H1AA 0.9300 . ?
C1AA C2AA 1.380(10) . ?
C2AA H2AA 0.9300 . ?
C2AA C3AA 1.358(10) . ?
C3AA H3AA 0.9300 . ?
C3AA C4AA 1.381(9) . ?
C4AA H4AA 0.9300 . ?
C4AA N1A 1.342(8) . ?
N1A O1A 1.340(6) . ?
C2B C3B 1.369(11) . ?
C2B I2B 2.068(7) . ?
C2B N2B 1.380(9) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.403(12) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.336(12) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.407(10) . ?
C6B H6B 0.9300 . ?
C6B N2B 1.334(9) . ?
N2B O2B 1.339(7) . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8506 . ?
O3W H3WA 0.8486 . ?
O3W H3WB 0.8358 . ?
O4W H4WA 0.8843 . ?
O4W H4WB 0.8416 . ?
O2W H2WA 0.8724 . ?
O2W H2WB 0.9038 . ?
O1W H1WA 0.8960 . ?
O1W H1WB 0.8210 . ?
O6W H6WA 0.8400 . ?
O6W H6WB 0.9548 . ?

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
C2A C1A C28A 121.2(5) . . ?
C6A C1A C2A 117.1(5) . . ?
C6A C1A C28A 121.7(5) . . ?
C1A C2A H2A 118.0 . . ?
C3A C2A C1A 124.0(5) . . ?
C3A C2A H2A 118.0 . . ?
C2A C3A C4A 116.9(5) . . ?
C2A C3A C7A 121.1(5) . . ?
C4A C3A C7A 122.0(5) . . ?
C5A C4A C3A 123.0(5) . . ?
O4A C4A C3A 120.8(5) . . ?
O4A C4A C5A 116.2(5) . . ?
C4A C5A C6A 116.7(5) . . ?
C4A C5A C37A 122.1(5) . . ?
C6A C5A C37A 121.2(5) . . ?
C1A C6A C5A 122.4(5) . . ?
O6A C6A C1A 116.9(5) . . ?
O6A C6A C5A 120.7(5) . . ?
C3A C7A H7A 106.8 . . ?
C3A C7A C8A 111.4(5) . . ?
C3A C7A C31A 113.3(4) . . ?
C8A C7A H7A 106.8 . . ?
C31A C7A H7A 106.8 . . ?
C31A C7A C8A 111.2(5) . . ?
C9A C8A C7A 121.1(5) . . ?
C9A C8A C13A 117.6(5) . . ?
C13A C8A C7A 121.3(5) . . ?
C8A C9A H9A 118.3 . . ?
C8A C9A C10A 123.5(5) . . ?
C10A C9A H9A 118.3 . . ?
C9A C10A C11A 116.4(5) . . ?
C9A C10A C14A 122.2(5) . . ?
C11A C10A C14A 121.3(5) . . ?
C12A C11A C10A 123.3(5) . . ?
C12A C11A O11A 120.2(5) . . ?
O11A C11A C10A 116.5(5) . . ?
C11A C12A C13A 117.1(5) . . ?
C11A C12A C38A 122.0(5) . . ?
C13A C12A C38A 121.0(5) . . ?
C8A C13A C12A 122.0(5) . . ?
O13A C13A C8A 116.9(5) . . ?
O13A C13A C12A 121.2(5) . . ?
C10A C14A H14A 107.4 . . ?
C10A C14A C15A 108.8(4) . . ?
C10A C14A C33A 112.5(5) . . ?
C15A C14A H14A 107.4 . . ?
C15A C14A C33A 113.2(5) . . ?
C33A C14A H14A 107.4 . . ?
C16A C15A C14A 121.3(5) . . ?
C20A C15A C14A 121.2(5) . . ?
C20A C15A C16A 117.5(5) . . ?
C15A C16A H16A 118.8 . . ?
C17A C16A C15A 122.4(5) . . ?
C17A C16A H16A 118.8 . . ?
C16A C17A C18A 118.1(5) . . ?
C16A C17A C21A 121.2(5) . . ?
C18A C17A C21A 120.6(5) . . ?
C19A C18A C17A 121.3(5) . . ?
O18A C18A C17A 121.9(5) . . ?
O18A C18A C19A 116.8(5) . . ?
C18A C19A C39A 120.6(5) . . ?
C20A C19A C18A 118.1(5) . . ?
C20A C19A C39A 121.3(5) . . ?
C15A C20A C19A 122.6(5) . . ?
C15A C20A O20A 122.1(5) . . ?
O20A C20A C19A 115.2(5) . . ?
C17A C21A H21A 106.8 . . ?
C17A C21A C22A 110.6(4) . . ?
C17A C21A C35A 112.8(5) . . ?
C22A C21A H21A 106.8 . . ?
C22A C21A C35A 112.6(5) . . ?
C35A C21A H21A 106.8 . . ?
C23A C22A C21A 122.3(5) . . ?
C23A C22A C27A 117.2(5) . . ?
C27A C22A C21A 120.4(5) . . ?
C22A C23A H23A 118.6 . . ?
C22A C23A C24A 122.7(5) . . ?
C24A C23A H23A 118.6 . . ?
C23A C24A C25A 117.8(5) . . ?
C23A C24A C28A 121.2(5) . . ?
C25A C24A C28A 121.0(5) . . ?
C24A C25A C26A 121.9(5) . . ?
O25A C25A C24A 121.9(5) . . ?
O25A C25A C26A 116.2(5) . . ?
C25A C26A C40A 120.8(5) . . ?
C27A C26A C25A 117.5(5) . . ?
C27A C26A C40A 121.7(5) . . ?
C26A C27A C22A 122.7(5) . . ?
C26A C27A O27A 118.2(5) . . ?
O27A C27A C22A 119.1(5) . . ?
C1A C28A C24A 111.4(4) . . ?
C1A C28A H28A 106.6 . . ?
C1A C28A C29A 112.3(5) . . ?
C24A C28A H28A 106.6 . . ?
C24A C28A C29A 112.7(5) . . ?
C29A C28A H28A 106.6 . . ?
C28A C29A H29A 108.8 . . ?
C28A C29A H29B 108.8 . . ?
H29A C29A H29B 107.7 . . ?
C30A C29A C28A 113.6(5) . . ?
C30A C29A H29A 108.8 . . ?
C30A C29A H29B 108.8 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C7A C31A H31A 108.9 . . ?
C7A C31A H31B 108.9 . . ?
H31A C31A H31B 107.7 . . ?
C32A C31A C7A 113.4(5) . . ?
C32A C31A H31A 108.9 . . ?
C32A C31A H31B 108.9 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C14A C33A H33A 109.2 . . ?
C14A C33A H33B 109.2 . . ?
C14A C33A C34A 112.2(5) . . ?
H33A C33A H33B 107.9 . . ?
C34A C33A H33A 109.2 . . ?
C34A C33A H33B 109.2 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C21A C35A H35A 109.1 . . ?
C21A C35A H35B 109.0 . . ?
H35A C35A H35B 107.8 . . ?
C36A C35A C21A 112.7(5) . . ?
C36A C35A H35A 109.0 . . ?
C36A C35A H35B 109.0 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C5A C37A H37A 109.5 . . ?
C5A C37A H37B 109.5 . . ?
C5A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C12A C38A H38A 109.5 . . ?
C12A C38A H38B 109.5 . . ?
C12A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C19A C39A H39A 109.5 . . ?
C19A C39A H39B 109.5 . . ?
C19A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C26A C40A H40A 109.5 . . ?
C26A C40A H40B 109.5 . . ?
C26A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C4A O4A H4A 109.5 . . ?
C6A O6A H6A 109.5 . . ?
C11A O11A H11A 109.5 . . ?
C13A O13A H13A 109.5 . . ?
C18A O18A H18A 109.5 . . ?
C20A O20A H20A 109.5 . . ?
C25A O25A H25A 109.5 . . ?
C27A O27A H27A 109.5 . . ?
C2 C1 C6 117.5(5) . . ?
C2 C1 C28 122.7(5) . . ?
C6 C1 C28 119.7(5) . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.7(5) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 C4 117.3(5) . . ?
C2 C3 C7 122.3(5) . . ?
C4 C3 C7 120.4(5) . . ?
C5 C4 C3 122.6(5) . . ?
C5 C4 O4 119.9(5) . . ?
O4 C4 C3 117.5(5) . . ?
C4 C5 C6 117.8(5) . . ?
C4 C5 C37 122.3(5) . . ?
C6 C5 C37 119.8(5) . . ?
C1 C6 C5 121.8(5) . . ?
O6 C6 C1 117.0(5) . . ?
O6 C6 C5 121.0(5) . . ?
C3 C7 H7 106.1 . . ?
C3 C7 C31 114.1(5) . . ?
C8 C7 C3 112.6(4) . . ?
C8 C7 H7 106.1 . . ?
C8 C7 C31 111.1(4) . . ?
C31 C7 H7 106.1 . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 C13 117.1(5) . . ?
C13 C8 C7 122.1(5) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.9(5) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C14 121.4(5) . . ?
C11 C10 C9 117.6(5) . . ?
C11 C10 C14 121.0(5) . . ?
C10 C11 C12 122.5(5) . . ?
C10 C11 O11 119.2(5) . . ?
C12 C11 O11 118.3(5) . . ?
C11 C12 C13 117.7(5) . . ?
C11 C12 C38 121.5(5) . . ?
C13 C12 C38 120.8(5) . . ?
C12 C13 C8 122.2(5) . . ?
O13 C13 C8 120.6(5) . . ?
O13 C13 C12 117.1(5) . . ?
C10 C14 H14 106.7 . . ?
C10 C14 C33 112.7(5) . . ?
C15 C14 C10 109.7(4) . . ?
C15 C14 H14 106.7 . . ?
C15 C14 C33 113.7(5) . . ?
C33 C14 H14 106.7 . . ?
C16 C15 C14 121.2(5) . . ?
C20 C15 C14 121.4(5) . . ?
C20 C15 C16 117.3(5) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.9(5) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 117.5(5) . . ?
C16 C17 C21 121.2(5) . . ?
C18 C17 C21 121.3(5) . . ?
C19 C18 C17 122.5(5) . . ?
O18 C18 C17 117.2(5) . . ?
O18 C18 C19 120.2(5) . . ?
C18 C19 C20 117.3(5) . . ?
C18 C19 C39 122.4(5) . . ?
C20 C19 C39 120.2(5) . . ?
C15 C20 C19 122.3(5) . . ?
C15 C20 O20 121.8(5) . . ?
O20 C20 C19 115.8(5) . . ?
C17 C21 H21 106.7 . . ?
C17 C21 C22 112.6(5) . . ?
C17 C21 C35 112.2(5) . . ?
C22 C21 H21 106.7 . . ?
C22 C21 C35 111.5(4) . . ?
C35 C21 H21 106.7 . . ?
C23 C22 C21 120.1(5) . . ?
C27 C22 C21 122.4(5) . . ?
C27 C22 C23 117.5(5) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 C22 123.1(5) . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C25 117.8(5) . . ?
C23 C24 C28 120.0(5) . . ?
C25 C24 C28 122.2(5) . . ?
C26 C25 C24 121.2(5) . . ?
O25 C25 C24 121.9(5) . . ?
O25 C25 C26 116.9(5) . . ?
C25 C26 C27 118.4(5) . . ?
C25 C26 C40 121.2(5) . . ?
C27 C26 C40 120.4(5) . . ?
C22 C27 C26 122.0(5) . . ?
O27 C27 C22 121.9(5) . . ?
O27 C27 C26 116.1(5) . . ?
C1 C28 C24 109.1(4) . . ?
C1 C28 H28 107.3 . . ?
C1 C28 C29 114.2(5) . . ?
C24 C28 H28 107.3 . . ?
C24 C28 C29 111.5(5) . . ?
C29 C28 H28 107.3 . . ?
C28 C29 H29C 109.0 . . ?
C28 C29 H29D 109.0 . . ?
H29C C29 H29D 107.8 . . ?
C30 C29 C28 113.0(5) . . ?
C30 C29 H29C 109.0 . . ?
C30 C29 H29D 109.0 . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C7 C31 H31C 109.0 . . ?
C7 C31 H31D 109.0 . . ?
H31C C31 H31D 107.8 . . ?
C32 C31 C7 112.9(5) . . ?
C32 C31 H31C 109.0 . . ?
C32 C31 H31D 109.0 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C14 C33 H33C 108.9 . . ?
C14 C33 H33D 108.9 . . ?
H33C C33 H33D 107.7 . . ?
C34 C33 C14 113.5(5) . . ?
C34 C33 H33C 108.9 . . ?
C34 C33 H33D 108.9 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
C33 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C21 C35 H35C 109.0 . . ?
C21 C35 H35D 109.0 . . ?
H35C C35 H35D 107.8 . . ?
C36 C35 C21 113.1(5) . . ?
C36 C35 H35C 109.0 . . ?
C36 C35 H35D 109.0 . . ?
C35 C36 H36D 109.5 . . ?
C35 C36 H36E 109.5 . . ?
C35 C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
C5 C37 H37D 109.5 . . ?
C5 C37 H37E 109.5 . . ?
C5 C37 H37F 109.5 . . ?
H37D C37 H37E 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
C12 C38 H38D 109.5 . . ?
C12 C38 H38E 109.5 . . ?
C12 C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C19 C39 H39D 109.5 . . ?
C19 C39 H39E 109.5 . . ?
C19 C39 H39F 109.5 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
C26 C40 H40D 109.5 . . ?
C26 C40 H40E 109.5 . . ?
C26 C40 H40F 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C4 O4 H4 109.5 . . ?
C6 O6 H6 109.5 . . ?
C11 O11 H11 109.5 . . ?
C13 O13 H13 109.5 . . ?
C18 O18 H18 109.5 . . ?
C20 O20 H20 109.5 . . ?
C25 O25 H25 109.5 . . ?
C27 O27 H27 109.5 . . ?
C1AA C0AA I1A 120.2(5) . . ?
N1A C0AA C1AA 120.7(6) . . ?
N1A C0AA I1A 119.1(4) . . ?
C0AA C1AA H1AA 120.4 . . ?
C2AA C1AA C0AA 119.3(6) . . ?
C2AA C1AA H1AA 120.4 . . ?
C1AA C2AA H2AA 120.0 . . ?
C3AA C2AA C1AA 119.9(6) . . ?
C3AA C2AA H2AA 120.0 . . ?
C2AA C3AA H3AA 120.6 . . ?
C2AA C3AA C4AA 118.8(6) . . ?
C4AA C3AA H3AA 120.6 . . ?
C3AA C4AA H4AA 118.8 . . ?
N1A C4AA C3AA 122.3(6) . . ?
N1A C4AA H4AA 118.8 . . ?
C4AA N1A C0AA 119.0(5) . . ?
O1A N1A C0AA 120.9(5) . . ?
O1A N1A C4AA 120.0(5) . . ?
C3B C2B I2B 123.6(5) . . ?
C3B C2B N2B 119.3(7) . . ?
N2B C2B I2B 117.0(5) . . ?
C2B C3B H3B 119.7 . . ?
C2B C3B C4B 120.5(7) . . ?
C4B C3B H3B 119.7 . . ?
C3B C4B H4B 120.5 . . ?
C5B C4B C3B 119.0(7) . . ?
C5B C4B H4B 120.5 . . ?
C4B C5B H5B 119.8 . . ?
C4B C5B C6B 120.3(7) . . ?
C6B C5B H5B 119.8 . . ?
C5B C6B H6B 119.8 . . ?
N2B C6B C5B 120.4(7) . . ?
N2B C6B H6B 119.8 . . ?
C6B N2B C2B 120.5(6) . . ?
C6B N2B O2B 119.9(6) . . ?
O2B N2B C2B 119.6(6) . . ?
H5WA O5W H5WB 109.5 . . ?
H3WA O3W H3WB 101.8 . . ?
H4WA O4W H4WB 113.0 . . ?
H2WA O2W H2WB 101.6 . . ?
H1WA O1W H1WB 93.8 . . ?
H6WA O6W H6WB 108.1 . . ?

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
O4A H4A O13A 0.82 1.89 2.676(6) 158.9 .
O18A H18A O27A 0.82 1.90 2.708(6) 166.3 .
O20A H20A O11A 0.82 1.91 2.713(6) 167.3 .
O25A H25A O6A 0.82 1.93 2.746(6) 172.1 .
O4 H4 O1A 0.82 1.83 2.645(6) 170.5 2_766
O6 H6 O20 0.82 1.94 2.746(6) 168.2 1_655
O13 H13 O4 0.82 1.88 2.705(6) 178.6 .
O18 H18 O1W 0.82 2.06 2.779(6) 146.3 .
O20 H20 O11 0.82 1.98 2.775(6) 164.7 .
O25 H25 O6 0.82 1.99 2.797(6) 166.5 .
O27 H27 O18 0.82 1.92 2.741(6) 176.7 .
O4W H4WB O27 0.84 2.03 2.851(8) 164.2 .
O1W H1WA O2B 0.90 1.82 2.697(7) 166.3 .
O1W H1WB O4W 0.82 1.88 2.677(8) 165.0 .

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 3 14 0.0334 -2.0005 2.9968 14.0001 0.6851 0.6934 0.1500
1 -3 -14 0.0347 1.0001 -2.9967 -14.0001 -0.6420 -0.7137 -0.2724
7 3 -5 0.0581 7.0056 2.9990 -4.9965 -0.2114 -0.2469 0.9796
-7 -2 7 0.0462 -7.0052 -1.9997 6.9970 0.3396 0.3339 -0.8862
-3 10 -5 0.0302 -2.9942 9.9970 -4.9913 0.7420 -0.6691 0.2103
1 -10 5 0.0220 0.9933 -9.9968 4.9913 -0.6558 0.6284 -0.4550
7 2 2 0.0534 7.0041 1.9983 2.0015 -0.0986 0.1983 1.0148
-1 7 -12 0.0199 -0.9945 6.9991 -11.9925 0.2444 -0.9486 0.1603
-6 -3 -1 0.0464 -6.0045 -2.9982 -1.0024 0.0077 -0.0876 -0.9430
3 3 10 0.0395 3.0021 2.9970 10.0009 0.3626 0.5586 0.7046
7 4 -3 0.0434 7.0060 3.9983 -2.9961 -0.0832 -0.1598 1.0731

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_2MePyNO_1
_database_code_depnum_ccdc_archive 'CCDC 1407239'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;
_audit_creation_date             2015-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H48 O8, 2(C6 H7 N O)'
_chemical_formula_sum            'C52 H62 N2 O10'
_chemical_formula_weight         875.03
_chemical_melting_point          ?
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 0.0000 0.0000 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   12.559(3)
_cell_length_b                   24.734(5)
_cell_length_c                   14.682(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.28(3)
_cell_angle_gamma                90
_cell_volume                     4560.7(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    170
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0783 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.8736.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.129
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4935
_reflns_number_total             8253
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+2.4017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1622
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C16(H16), C23(H23), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A),
 C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2289(2) 0.17632(11) 0.76926(17) 0.0170(6) Uani 1 1 d . . . . .
C2 C 0.3003(2) 0.19808(11) 0.83172(17) 0.0181(6) Uani 1 1 d . . . . .
H2 H 0.3415 0.2273 0.8135 0.022 Uiso 1 1 calc R . . . .
C3 C 0.3137(2) 0.17872(11) 0.92014(17) 0.0183(6) Uani 1 1 d . . . . .
C4 C 0.2518(2) 0.13397(12) 0.94495(18) 0.0213(7) Uani 1 1 d . . . . .
C5 C 0.1799(2) 0.10958(11) 0.88406(18) 0.0203(6) Uani 1 1 d . . . . .
C6 C 0.1697(2) 0.13170(12) 0.79702(17) 0.0198(6) Uani 1 1 d . . . . .
C7 C 0.3897(2) 0.20645(11) 0.98661(17) 0.0176(6) Uani 1 1 d . . . . .
H7 H 0.3618 0.1999 1.0478 0.021 Uiso 1 1 calc R . . . .
C8 C 0.5008(2) 0.18085(11) 0.98387(17) 0.0174(6) Uani 1 1 d . . . . .
C9 C 0.5779(2) 0.19896(11) 0.92382(17) 0.0182(6) Uani 1 1 d . . . . .
H9 H 0.5600 0.2268 0.8840 0.022 Uiso 1 1 calc R . . . .
C10 C 0.6803(2) 0.17799(11) 0.91979(16) 0.0170(6) Uani 1 1 d . . . . .
C11 C 0.7037(2) 0.13403(12) 0.97614(17) 0.0215(7) Uani 1 1 d . . . . .
C12 C 0.6283(2) 0.11331(11) 1.03736(17) 0.0219(7) Uani 1 1 d . . . . .
C13 C 0.5296(2) 0.13840(12) 1.04128(17) 0.0220(7) Uani 1 1 d . . . . .
C14 C 0.7624(2) 0.20180(11) 0.85478(17) 0.0179(6) Uani 1 1 d . . . . .
H14 H 0.8327 0.1915 0.8783 0.022 Uiso 1 1 calc R . . . .
C15 C 0.7511(2) 0.17603(11) 0.76077(17) 0.0177(6) Uani 1 1 d . . . . .
C16 C 0.6775(2) 0.19459(11) 0.69675(17) 0.0177(6) Uani 1 1 d . . . . .
H16 H 0.6347 0.2238 0.7122 0.021 Uiso 1 1 calc R . . . .
C17 C 0.6648(2) 0.17166(11) 0.61083(17) 0.0165(6) Uani 1 1 d . . . . .
C18 C 0.7266(2) 0.12616(11) 0.59122(17) 0.0196(6) Uani 1 1 d . . . . .
C19 C 0.8021(2) 0.10561(11) 0.65275(18) 0.0206(6) Uani 1 1 d . . . . .
C20 C 0.8137(2) 0.13192(11) 0.73609(17) 0.0187(6) Uani 1 1 d . . . . .
C21 C 0.5900(2) 0.19733(11) 0.54022(17) 0.0182(6) Uani 1 1 d . . . . .
H21 H 0.6183 0.1882 0.4801 0.022 Uiso 1 1 calc R . . . .
C22 C 0.4782(2) 0.17368(11) 0.54466(17) 0.0182(6) Uani 1 1 d . . . . .
C23 C 0.4024(2) 0.19485(11) 0.60348(17) 0.0179(6) Uani 1 1 d . . . . .
H23 H 0.4220 0.2236 0.6408 0.021 Uiso 1 1 calc R . . . .
C24 C 0.2988(2) 0.17532(11) 0.60939(16) 0.0178(6) Uani 1 1 d . . . . .
C25 C 0.2729(2) 0.12990(12) 0.55671(17) 0.0200(6) Uani 1 1 d . . . . .
C26 C 0.3470(2) 0.10546(11) 0.49874(17) 0.0206(7) Uani 1 1 d . . . . .
C27 C 0.4467(2) 0.12981(12) 0.49100(17) 0.0199(6) Uani 1 1 d . . . . .
C28 C 0.2180(2) 0.20068(11) 0.67364(17) 0.0185(6) Uani 1 1 d . . . . .
H28 H 0.1474 0.1903 0.6509 0.022 Uiso 1 1 calc R . . . .
C29 C 0.2221(2) 0.26287(12) 0.67221(18) 0.0247(7) Uani 1 1 d . . . . .
H29A H 0.2912 0.2746 0.6944 0.030 Uiso 1 1 calc R . . . .
H29B H 0.2148 0.2752 0.6098 0.030 Uiso 1 1 calc R . . . .
C30 C 0.1361(3) 0.28936(13) 0.7294(2) 0.0372(8) Uani 1 1 d . . . . .
H30A H 0.0673 0.2785 0.7074 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.1425 0.3280 0.7252 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.1442 0.2784 0.7918 0.056 Uiso 1 1 calc GR . . . .
C31 C 0.3921(2) 0.26817(11) 0.97368(18) 0.0225(7) Uani 1 1 d . . . . .
H31A H 0.4208 0.2763 0.9140 0.027 Uiso 1 1 calc R . . . .
H31B H 0.3198 0.2819 0.9756 0.027 Uiso 1 1 calc R . . . .
C32 C 0.4580(3) 0.29675(13) 1.0452(2) 0.0348(8) Uani 1 1 d . . . . .
H32A H 0.4559 0.3350 1.0346 0.052 Uiso 1 1 calc GR . . . .
H32B H 0.5303 0.2843 1.0422 0.052 Uiso 1 1 calc GR . . . .
H32C H 0.4297 0.2891 1.1045 0.052 Uiso 1 1 calc GR . . . .
C33 C 0.7592(2) 0.26398(11) 0.85274(18) 0.0222(7) Uani 1 1 d . . . . .
H33A H 0.6904 0.2755 0.8295 0.027 Uiso 1 1 calc R . . . .
H33B H 0.7662 0.2774 0.9145 0.027 Uiso 1 1 calc R . . . .
C34 C 0.8461(3) 0.28924(12) 0.7946(2) 0.0295(7) Uani 1 1 d . . . . .
H34A H 0.8369 0.2782 0.7324 0.044 Uiso 1 1 calc GR . . . .
H34B H 0.9146 0.2775 0.8163 0.044 Uiso 1 1 calc GR . . . .
H34C H 0.8417 0.3279 0.7985 0.044 Uiso 1 1 calc GR . . . .
C35 C 0.5898(2) 0.25910(11) 0.54679(18) 0.0214(7) Uani 1 1 d . . . . .
H35A H 0.5607 0.2697 0.6052 0.026 Uiso 1 1 calc R . . . .
H35B H 0.6626 0.2720 0.5442 0.026 Uiso 1 1 calc R . . . .
C36 C 0.5256(3) 0.28591(13) 0.4716(2) 0.0315(8) Uani 1 1 d . . . . .
H36A H 0.5546 0.2761 0.4136 0.047 Uiso 1 1 calc GR . . . .
H36B H 0.5287 0.3245 0.4788 0.047 Uiso 1 1 calc GR . . . .
H36C H 0.4529 0.2742 0.4749 0.047 Uiso 1 1 calc GR . . . .
C37 C 0.1151(3) 0.06108(13) 0.9132(2) 0.0322(8) Uani 1 1 d . . . . .
H37A H 0.0507 0.0731 0.9417 0.048 Uiso 1 1 calc GR . . . .
H37B H 0.1557 0.0398 0.9556 0.048 Uiso 1 1 calc GR . . . .
H37C H 0.0979 0.0395 0.8608 0.048 Uiso 1 1 calc GR . . . .
C38 C 0.6539(3) 0.06473(14) 1.0948(2) 0.0365(8) Uani 1 1 d . . . . .
H38A H 0.7153 0.0467 1.0706 0.055 Uiso 1 1 calc GR . . . .
H38B H 0.5944 0.0404 1.0943 0.055 Uiso 1 1 calc GR . . . .
H38C H 0.6684 0.0760 1.1562 0.055 Uiso 1 1 calc GR . . . .
C39 C 0.8685(2) 0.05744(12) 0.62829(19) 0.0269(7) Uani 1 1 d . . . . .
H39A H 0.9289 0.0690 0.5934 0.040 Uiso 1 1 calc GR . . . .
H39B H 0.8266 0.0326 0.5929 0.040 Uiso 1 1 calc GR . . . .
H39C H 0.8927 0.0399 0.6829 0.040 Uiso 1 1 calc GR . . . .
C40 C 0.3238(3) 0.05234(13) 0.4528(2) 0.0332(8) Uani 1 1 d . . . . .
H40A H 0.2666 0.0345 0.4838 0.050 Uiso 1 1 calc GR . . . .
H40B H 0.3863 0.0300 0.4547 0.050 Uiso 1 1 calc GR . . . .
H40C H 0.3037 0.0587 0.3905 0.050 Uiso 1 1 calc GR . . . .
O4 O 0.25504(17) 0.11238(9) 1.03132(13) 0.0312(5) Uani 1 1 d . . . . .
H4 H 0.3140 0.1176 1.0539 0.047 Uiso 1 1 calc GR . . . .
O6 O 0.09483(16) 0.10728(8) 0.74059(13) 0.0260(5) Uani 1 1 d . . . . .
H6 H 0.116(3) 0.1094(13) 0.687(2) 0.039 Uiso 1 1 d R . . . .
O11 O 0.80149(17) 0.10873(9) 0.97534(14) 0.0292(5) Uani 1 1 d . . . . .
H11 H 0.832(3) 0.1132(14) 0.924(2) 0.044 Uiso 1 1 d R . . . .
O13 O 0.45198(16) 0.12049(9) 1.10107(13) 0.0296(5) Uani 1 1 d . . . . .
H13 H 0.473(3) 0.1059(14) 1.149(2) 0.044 Uiso 1 1 d R . . . .
O18 O 0.72043(17) 0.09995(9) 0.50853(13) 0.0292(5) Uani 1 1 d . . . . .
H18 H 0.6619 0.1055 0.4854 0.044 Uiso 1 1 calc GR . . . .
O20 O 0.88615(17) 0.11260(8) 0.80044(13) 0.0254(5) Uani 1 1 d . . . . .
H20 H 0.945(3) 0.1072(14) 0.780(2) 0.038 Uiso 1 1 d R . . . .
O25 O 0.17439(17) 0.10675(9) 0.57071(13) 0.0284(5) Uani 1 1 d . . . . .
H25 H 0.148(3) 0.0984(14) 0.524(2) 0.043 Uiso 1 1 d R . . . .
O27 O 0.52205(16) 0.10842(8) 0.43255(13) 0.0258(5) Uani 1 1 d . . . . .
H27 H 0.494(3) 0.0969(13) 0.382(2) 0.039 Uiso 1 1 d R . . . .
C2A C 0.5827(3) 0.01265(13) 0.78034(19) 0.0311(8) Uani 1 1 d . . . . .
C3A C 0.5525(3) 0.06680(13) 0.7875(2) 0.0384(9) Uani 1 1 d . . . . .
H3A H 0.5983 0.0915 0.8151 0.046 Uiso 1 1 calc R . . . .
C4A C 0.4560(3) 0.08409(15) 0.7543(2) 0.0451(10) Uani 1 1 d . . . . .
H4A H 0.4366 0.1202 0.7604 0.054 Uiso 1 1 calc R . . . .
C5A C 0.3886(3) 0.04865(14) 0.7126(2) 0.0403(9) Uani 1 1 d . . . . .
H5A H 0.3232 0.0602 0.6897 0.048 Uiso 1 1 calc R . . . .
C6A C 0.4184(3) -0.00360(13) 0.70497(19) 0.0310(8) Uani 1 1 d . . . . .
H6A H 0.3735 -0.0278 0.6753 0.037 Uiso 1 1 calc R . . . .
C7A C 0.6841(3) -0.00916(14) 0.8154(2) 0.0437(9) Uani 1 1 d . . . . .
H7AA H 0.6710 -0.0299 0.8694 0.066 Uiso 1 1 calc GR . . . .
H7AB H 0.7315 0.0201 0.8295 0.066 Uiso 1 1 calc GR . . . .
H7AC H 0.7158 -0.0319 0.7700 0.066 Uiso 1 1 calc GR . . . .
N1A N 0.5127(2) -0.02175(9) 0.73968(14) 0.0209(5) Uani 1 1 d . . . . .
O1A O 0.53298(17) -0.07453(8) 0.73411(12) 0.0268(5) Uani 1 1 d . . . . .
C2B C -0.0417(3) 0.06329(14) 0.3110(2) 0.0383(9) Uani 1 1 d . . . . .
C3B C -0.0488(4) 0.07539(17) 0.2191(3) 0.0623(12) Uani 1 1 d . . . . .
H3B H -0.1066 0.0625 0.1857 0.075 Uiso 1 1 calc R . . . .
C4B C 0.0276(5) 0.10614(18) 0.1758(3) 0.0757(15) Uani 1 1 d . . . . .
H4B H 0.0224 0.1133 0.1137 0.091 Uiso 1 1 calc R . . . .
C5B C 0.1108(4) 0.12577(17) 0.2258(3) 0.0598(12) Uani 1 1 d . . . . .
H5B H 0.1628 0.1469 0.1983 0.072 Uiso 1 1 calc R . . . .
C6B C 0.1171(3) 0.11423(14) 0.3165(2) 0.0445(9) Uani 1 1 d . . . . .
H6B H 0.1738 0.1277 0.3506 0.053 Uiso 1 1 calc R . . . .
C7B C -0.1193(3) 0.02958(15) 0.3627(2) 0.0465(10) Uani 1 1 d . . . . .
H7BA H -0.1599 0.0523 0.4026 0.070 Uiso 1 1 calc GR . . . .
H7BB H -0.0815 0.0031 0.3980 0.070 Uiso 1 1 calc GR . . . .
H7BC H -0.1665 0.0117 0.3208 0.070 Uiso 1 1 calc GR . . . .
N2B N 0.0424(2) 0.08352(11) 0.35771(17) 0.0328(7) Uani 1 1 d . . . . .
O2B O 0.05161(19) 0.07198(10) 0.44482(14) 0.0435(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
C1 C2 1.388(4) . ?
C1 C6 1.393(4) . ?
C1 C28 1.533(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(4) . ?
C3 C4 1.402(4) . ?
C3 C7 1.525(4) . ?
C4 C5 1.404(4) . ?
C4 O4 1.376(3) . ?
C5 C6 1.395(4) . ?
C5 C37 1.512(4) . ?
C6 O6 1.389(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.532(4) . ?
C7 C31 1.539(4) . ?
C8 C9 1.387(4) . ?
C8 C13 1.393(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(4) . ?
C10 C11 1.397(4) . ?
C10 C14 1.527(4) . ?
C11 C12 1.405(4) . ?
C11 O11 1.379(3) . ?
C12 C13 1.388(4) . ?
C12 C38 1.502(4) . ?
C13 O13 1.387(3) . ?
C14 H14 0.9800 . ?
C14 C15 1.526(4) . ?
C14 C33 1.539(4) . ?
C15 C16 1.393(4) . ?
C15 C20 1.394(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(4) . ?
C17 C18 1.397(4) . ?
C17 C21 1.534(4) . ?
C18 C19 1.402(4) . ?
C18 O18 1.378(3) . ?
C19 C20 1.393(4) . ?
C19 C39 1.499(4) . ?
C20 O20 1.393(3) . ?
C21 H21 0.9800 . ?
C21 C22 1.522(4) . ?
C21 C35 1.531(4) . ?
C22 C23 1.391(4) . ?
C22 C27 1.397(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(4) . ?
C24 C25 1.401(4) . ?
C24 C28 1.523(4) . ?
C25 C26 1.401(4) . ?
C25 O25 1.380(3) . ?
C26 C27 1.394(4) . ?
C26 C40 1.505(4) . ?
C27 O27 1.386(3) . ?
C28 H28 0.9800 . ?
C28 C29 1.539(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.520(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.510(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.523(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.516(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O4 H4 0.8200 . ?
O6 H6 0.83(3) . ?
O11 H11 0.85(3) . ?
O13 H13 0.83(3) . ?
O18 H18 0.8200 . ?
O20 H20 0.81(4) . ?
O25 H25 0.78(3) . ?
O27 H27 0.87(3) . ?
C2A C3A 1.396(5) . ?
C2A C7A 1.473(5) . ?
C2A N1A 1.360(4) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.371(5) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.363(5) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.350(5) . ?
C6A H6A 0.9300 . ?
C6A N1A 1.362(4) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
N1A O1A 1.333(3) . ?
C2B C3B 1.384(5) . ?
C2B C7B 1.494(5) . ?
C2B N2B 1.352(4) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.383(6) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.363(6) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.363(5) . ?
C6B H6B 0.9300 . ?
C6B N2B 1.353(4) . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
N2B O2B 1.315(3) . ?

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
C2 C1 C6 117.2(2) . . ?
C2 C1 C28 120.5(2) . . ?
C6 C1 C28 122.3(2) . . ?
C1 C2 H2 118.1 . . ?
C1 C2 C3 123.9(3) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C4 116.7(2) . . ?
C2 C3 C7 121.0(3) . . ?
C4 C3 C7 122.4(2) . . ?
C3 C4 C5 122.0(2) . . ?
O4 C4 C3 122.1(3) . . ?
O4 C4 C5 115.8(2) . . ?
C4 C5 C37 120.4(2) . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 C37 121.5(3) . . ?
C1 C6 C5 122.1(2) . . ?
O6 C6 C1 122.1(2) . . ?
O6 C6 C5 115.8(2) . . ?
C3 C7 H7 106.6 . . ?
C3 C7 C8 111.4(2) . . ?
C3 C7 C31 112.3(2) . . ?
C8 C7 H7 106.6 . . ?
C8 C7 C31 112.9(2) . . ?
C31 C7 H7 106.6 . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 C13 116.6(3) . . ?
C13 C8 C7 122.0(2) . . ?
C8 C9 H9 118.1 . . ?
C8 C9 C10 123.8(2) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C11 117.2(2) . . ?
C9 C10 C14 120.7(2) . . ?
C11 C10 C14 122.0(2) . . ?
C10 C11 C12 121.5(3) . . ?
O11 C11 C10 122.2(3) . . ?
O11 C11 C12 116.3(2) . . ?
C11 C12 C38 120.6(3) . . ?
C13 C12 C11 117.9(2) . . ?
C13 C12 C38 121.5(3) . . ?
C12 C13 C8 122.8(3) . . ?
O13 C13 C8 116.3(3) . . ?
O13 C13 C12 120.9(2) . . ?
C10 C14 H14 106.8 . . ?
C10 C14 C33 112.4(2) . . ?
C15 C14 C10 110.1(2) . . ?
C15 C14 H14 106.8 . . ?
C15 C14 C33 113.4(2) . . ?
C33 C14 H14 106.8 . . ?
C16 C15 C14 122.1(2) . . ?
C16 C15 C20 117.1(2) . . ?
C20 C15 C14 120.8(2) . . ?
C15 C16 H16 118.3 . . ?
C17 C16 C15 123.4(3) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C18 117.0(2) . . ?
C16 C17 C21 120.7(2) . . ?
C18 C17 C21 122.2(2) . . ?
C17 C18 C19 122.2(2) . . ?
O18 C18 C17 122.1(2) . . ?
O18 C18 C19 115.6(2) . . ?
C18 C19 C39 120.6(2) . . ?
C20 C19 C18 117.7(3) . . ?
C20 C19 C39 121.7(3) . . ?
C19 C20 C15 122.5(2) . . ?
C19 C20 O20 120.1(2) . . ?
O20 C20 C15 117.4(2) . . ?
C17 C21 H21 106.8 . . ?
C22 C21 C17 112.0(2) . . ?
C22 C21 H21 106.8 . . ?
C22 C21 C35 112.3(2) . . ?
C35 C21 C17 111.8(2) . . ?
C35 C21 H21 106.8 . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 C27 116.7(3) . . ?
C27 C22 C21 122.3(2) . . ?
C22 C23 H23 118.3 . . ?
C22 C23 C24 123.5(2) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 117.3(2) . . ?
C23 C24 C28 121.4(2) . . ?
C25 C24 C28 121.3(2) . . ?
C26 C25 C24 121.9(3) . . ?
O25 C25 C24 117.1(2) . . ?
O25 C25 C26 120.7(2) . . ?
C25 C26 C40 121.4(3) . . ?
C27 C26 C25 117.5(2) . . ?
C27 C26 C40 120.8(3) . . ?
C26 C27 C22 122.8(2) . . ?
O27 C27 C22 116.9(2) . . ?
O27 C27 C26 120.1(2) . . ?
C1 C28 H28 106.6 . . ?
C1 C28 C29 113.7(2) . . ?
C24 C28 C1 110.4(2) . . ?
C24 C28 H28 106.6 . . ?
C24 C28 C29 112.4(2) . . ?
C29 C28 H28 106.6 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.6(2) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C31 H31A 109.0 . . ?
C7 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 C7 112.9(2) . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C33 H33A 108.8 . . ?
C14 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 C14 113.7(2) . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C35 H35A 109.0 . . ?
C21 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C21 113.1(2) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C5 C37 H37A 109.5 . . ?
C5 C37 H37B 109.5 . . ?
C5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C38 H38A 109.5 . . ?
C12 C38 H38B 109.5 . . ?
C12 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C39 H39A 109.5 . . ?
C19 C39 H39B 109.5 . . ?
C19 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C40 H40A 109.5 . . ?
C26 C40 H40B 109.5 . . ?
C26 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4 O4 H4 109.5 . . ?
C6 O6 H6 108(2) . . ?
C11 O11 H11 111(2) . . ?
C13 O13 H13 117(2) . . ?
C18 O18 H18 109.5 . . ?
C20 O20 H20 113(2) . . ?
C25 O25 H25 111(3) . . ?
C27 O27 H27 112(2) . . ?
C3A C2A C7A 124.1(3) . . ?
N1A C2A C3A 117.2(3) . . ?
N1A C2A C7A 118.7(3) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A C2A 120.8(3) . . ?
C4A C3A H3A 119.6 . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A C3A 120.4(3) . . ?
C5A C4A H4A 119.8 . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A C4A 118.7(3) . . ?
C6A C5A H5A 120.7 . . ?
C5A C6A H6A 119.1 . . ?
C5A C6A N1A 121.7(3) . . ?
N1A C6A H6A 119.1 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2A N1A C6A 121.1(3) . . ?
O1A N1A C2A 121.1(2) . . ?
O1A N1A C6A 117.8(2) . . ?
C3B C2B C7B 125.2(3) . . ?
N2B C2B C3B 117.5(3) . . ?
N2B C2B C7B 117.3(3) . . ?
C2B C3B H3B 119.2 . . ?
C4B C3B C2B 121.7(4) . . ?
C4B C3B H3B 119.2 . . ?
C3B C4B H4B 120.7 . . ?
C5B C4B C3B 118.6(4) . . ?
C5B C4B H4B 120.7 . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B C4B 119.5(4) . . ?
C6B C5B H5B 120.2 . . ?
C5B C6B H6B 119.4 . . ?
N2B C6B C5B 121.1(4) . . ?
N2B C6B H6B 119.4 . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C2B N2B C6B 121.5(3) . . ?
O2B N2B C2B 118.6(3) . . ?
O2B N2B C6B 119.9(3) . . ?

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
O4 H4 O13 0.82 1.86 2.680(3) 172.8 .
O6 H6 O25 0.83(3) 1.86(3) 2.691(3) 173(3) .
O11 H11 O20 0.85(3) 1.94(4) 2.786(3) 170(3) .
O13 H13 O1A 0.83(3) 1.89(4) 2.679(3) 159(3) 3_657
O18 H18 O27 0.82 1.92 2.733(3) 172.6 .
O20 H20 O6 0.81(4) 1.97(4) 2.771(3) 169(3) 1_655
O25 H25 O2B 0.78(3) 1.80(4) 2.551(3) 160(4) .
O27 H27 O1A 0.87(3) 1.82(3) 2.674(3) 166(3) 3_656

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C3 C7 -176.9(3) . . . . ?
C1 C28 C29 C30 -58.6(3) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C1 C6 O6 178.9(2) . . . . ?
C2 C1 C28 C24 87.3(3) . . . . ?
C2 C1 C28 C29 -40.1(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 O4 -177.5(3) . . . . ?
C2 C3 C7 C8 -92.6(3) . . . . ?
C2 C3 C7 C31 35.1(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C3 C4 C5 C37 179.5(3) . . . . ?
C3 C7 C8 C9 89.0(3) . . . . ?
C3 C7 C8 C13 -91.1(3) . . . . ?
C3 C7 C31 C32 174.0(2) . . . . ?
C4 C3 C7 C8 89.4(3) . . . . ?
C4 C3 C7 C31 -142.9(3) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 O6 -177.8(2) . . . . ?
C6 C1 C2 C3 -1.6(4) . . . . ?
C6 C1 C28 C24 -91.9(3) . . . . ?
C6 C1 C28 C29 140.7(3) . . . . ?
C7 C3 C4 C5 178.2(3) . . . . ?
C7 C3 C4 O4 0.5(4) . . . . ?
C7 C8 C9 C10 178.6(2) . . . . ?
C7 C8 C13 C12 177.4(2) . . . . ?
C7 C8 C13 O13 0.1(4) . . . . ?
C8 C7 C31 C32 -59.1(3) . . . . ?
C8 C9 C10 C11 3.9(4) . . . . ?
C8 C9 C10 C14 -177.2(2) . . . . ?
C9 C8 C13 C12 -2.6(4) . . . . ?
C9 C8 C13 O13 -180.0(2) . . . . ?
C9 C10 C11 C12 -2.7(4) . . . . ?
C9 C10 C11 O11 177.6(2) . . . . ?
C9 C10 C14 C15 -85.5(3) . . . . ?
C9 C10 C14 C33 42.0(3) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C10 C11 C12 C38 177.7(3) . . . . ?
C10 C14 C15 C16 84.1(3) . . . . ?
C10 C14 C15 C20 -94.8(3) . . . . ?
C10 C14 C33 C34 175.2(2) . . . . ?
C11 C10 C14 C15 93.4(3) . . . . ?
C11 C10 C14 C33 -139.2(3) . . . . ?
C11 C12 C13 C8 3.7(4) . . . . ?
C11 C12 C13 O13 -179.1(3) . . . . ?
C13 C8 C9 C10 -1.3(4) . . . . ?
C14 C10 C11 C12 178.4(2) . . . . ?
C14 C10 C11 O11 -1.3(4) . . . . ?
C14 C15 C16 C17 -179.5(3) . . . . ?
C14 C15 C20 C19 176.7(3) . . . . ?
C14 C15 C20 O20 0.1(4) . . . . ?
C15 C14 C33 C34 -59.1(3) . . . . ?
C15 C16 C17 C18 3.1(4) . . . . ?
C15 C16 C17 C21 -174.1(3) . . . . ?
C16 C15 C20 C19 -2.3(4) . . . . ?
C16 C15 C20 O20 -178.9(2) . . . . ?
C16 C17 C18 C19 -3.1(4) . . . . ?
C16 C17 C18 O18 179.8(3) . . . . ?
C16 C17 C21 C22 -92.0(3) . . . . ?
C16 C17 C21 C35 35.0(3) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C17 C18 C19 C39 -178.6(3) . . . . ?
C17 C21 C22 C23 87.3(3) . . . . ?
C17 C21 C22 C27 -92.3(3) . . . . ?
C17 C21 C35 C36 174.0(2) . . . . ?
C18 C17 C21 C22 90.9(3) . . . . ?
C18 C17 C21 C35 -142.1(3) . . . . ?
C18 C19 C20 C15 2.2(4) . . . . ?
C18 C19 C20 O20 178.8(2) . . . . ?
C20 C15 C16 C17 -0.5(4) . . . . ?
C21 C17 C18 C19 174.1(3) . . . . ?
C21 C17 C18 O18 -3.0(4) . . . . ?
C21 C22 C23 C24 179.1(2) . . . . ?
C21 C22 C27 C26 175.6(2) . . . . ?
C21 C22 C27 O27 -0.1(4) . . . . ?
C22 C21 C35 C36 -59.2(3) . . . . ?
C22 C23 C24 C25 3.9(4) . . . . ?
C22 C23 C24 C28 -178.8(2) . . . . ?
C23 C22 C27 C26 -4.0(4) . . . . ?
C23 C22 C27 O27 -179.7(2) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C23 C24 C25 O25 172.5(2) . . . . ?
C23 C24 C28 C1 -85.2(3) . . . . ?
C23 C24 C28 C29 43.0(3) . . . . ?
C24 C25 C26 C27 -3.6(4) . . . . ?
C24 C25 C26 C40 171.2(3) . . . . ?
C24 C28 C29 C30 175.0(2) . . . . ?
C25 C24 C28 C1 92.1(3) . . . . ?
C25 C24 C28 C29 -139.8(3) . . . . ?
C25 C26 C27 C22 6.4(4) . . . . ?
C25 C26 C27 O27 -178.0(2) . . . . ?
C27 C22 C23 C24 -1.3(4) . . . . ?
C28 C1 C2 C3 179.1(3) . . . . ?
C28 C1 C6 C5 179.9(3) . . . . ?
C28 C1 C6 O6 -1.8(4) . . . . ?
C28 C24 C25 C26 -178.7(2) . . . . ?
C28 C24 C25 O25 -4.8(4) . . . . ?
C31 C7 C8 C9 -38.5(3) . . . . ?
C31 C7 C8 C13 141.5(3) . . . . ?
C33 C14 C15 C16 -42.8(4) . . . . ?
C33 C14 C15 C20 138.3(3) . . . . ?
C35 C21 C22 C23 -39.5(3) . . . . ?
C35 C21 C22 C27 140.9(3) . . . . ?
C37 C5 C6 C1 -180.0(3) . . . . ?
C37 C5 C6 O6 1.6(4) . . . . ?
C38 C12 C13 C8 -174.9(3) . . . . ?
C38 C12 C13 O13 2.3(4) . . . . ?
C39 C19 C20 C15 -178.6(3) . . . . ?
C39 C19 C20 O20 -2.0(4) . . . . ?
C40 C26 C27 C22 -168.4(3) . . . . ?
C40 C26 C27 O27 7.2(4) . . . . ?
O4 C4 C5 C6 176.8(3) . . . . ?
O4 C4 C5 C37 -2.6(4) . . . . ?
O11 C11 C12 C13 178.8(2) . . . . ?
O11 C11 C12 C38 -2.6(4) . . . . ?
O18 C18 C19 C20 177.9(2) . . . . ?
O18 C18 C19 C39 -1.3(4) . . . . ?
O25 C25 C26 C27 -177.2(2) . . . . ?
O25 C25 C26 C40 -2.4(4) . . . . ?
C2A C3A C4A C5A -0.9(5) . . . . ?
C3A C2A N1A C6A 2.0(4) . . . . ?
C3A C2A N1A O1A -176.6(2) . . . . ?
C3A C4A C5A C6A 0.3(5) . . . . ?
C4A C5A C6A N1A 1.5(5) . . . . ?
C5A C6A N1A C2A -2.7(4) . . . . ?
C5A C6A N1A O1A 176.0(3) . . . . ?
C7A C2A C3A C4A -179.1(3) . . . . ?
C7A C2A N1A C6A -179.1(3) . . . . ?
C7A C2A N1A O1A 2.3(4) . . . . ?
N1A C2A C3A C4A -0.2(5) . . . . ?
C2B C3B C4B C5B -1.4(7) . . . . ?
C3B C2B N2B C6B -0.3(5) . . . . ?
C3B C2B N2B O2B -179.1(3) . . . . ?
C3B C4B C5B C6B 0.7(7) . . . . ?
C4B C5B C6B N2B 0.1(6) . . . . ?
C5B C6B N2B C2B -0.3(5) . . . . ?
C5B C6B N2B O2B 178.5(3) . . . . ?
C7B C2B C3B C4B -178.8(4) . . . . ?
C7B C2B N2B C6B 179.6(3) . . . . ?
C7B C2B N2B O2B 0.8(4) . . . . ?
N2B C2B C3B C4B 1.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3MePyNO_1
_database_code_depnum_ccdc_archive 'CCDC 1407240'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMX01_3MePyNO_1           
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: Due to unresolved disorder
;
_vrf_PLAT097_3MePyNO_1           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.93 eA-3  
RESPONSE: Due to unresolved disorder
;
_vrf_PLAT223_3MePyNO_1           
;
PROBLEM: Large Solvent/Anion H    Ueq(max)/Ueq(min) .....        4.3 Ratio 
RESPONSE: Due to unresolved disorder 
;
# end Validation Reply Form
_audit_creation_date             2015-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C40 H48 O8), 3(C6 H7 N O), C6 H6 N O, 3(C H4 O)'
_chemical_formula_sum            'C107 H135 N4 O23'
_chemical_formula_weight         1845.18
_chemical_melting_point          ?
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 0.0000 0.0000 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.929(2)
_cell_length_b                   12.698(3)
_cell_length_c                   17.705(4)
_cell_angle_alpha                76.17(3)
_cell_angle_beta                 75.84(3)
_cell_angle_gamma                84.38(3)
_cell_volume                     2522.8(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0899 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.7125.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             989
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23220
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.762
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5129
_reflns_number_total             8975
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         8975
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.0979
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1293P)²+4.9790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2987
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C2S-O2S
 1.43 with sigma of 0.01
 C1S-O1S
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C2B(0.5) H2B(0.5) C3B(0.5) C4B(0.5) H4B(0.5) C5B(0.5) H5B(0.5)
 C6B(0.5) H6B(0.5) N2B(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5) H7BC(0.5) O2B(0.5)
 C7C(0.5) H7CA(0.5) H7CB(0.5) N2C(0.5) C2C(0.5) H2C(0.5) C3C(0.5) C4C(0.5)
 H4C(0.5) C5C(0.5) H5C(0.5) C6C(0.5) H6C(0.5) O2C(0.5) C1S(0.5) H1SA(0.5)
 H1SB(0.5) H1SC(0.5) O1S(0.5) H1S(0.5)
 Fixed U11: C1S(0.063549)
 Fixed U33: C1S(0.20373)
5.a Riding coordinates:
 O1S(H1S), O2S(H2S)
5.b Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
5.c Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C16(H16), C23(H23), C2B(H2B), C4B(H4B), C5B(H5B), C6B(H6B),
 C2A(H2A), C4A(H4A), C5A(H5A), C6A(H6A), C2C(H2C), C4C(H4C), C5C(H5C), C6C(H6C)
5.e Fitted hexagon refined as free rotating group:
 C2B(C3B,C4B,C5B,C6B,N2B), N2C(C2C,C3C,C4C,C5C,C6C)
5.f X=CH2 refined with riding coordinates:
 C7C(H7CA,H7CB)
5.g Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C7B(H7BA,H7BB,H7BC), C7A(H7AA,H7AB,H7AC), C1S(H1SA,H1SB,H1SC),
 C2S(H2SA,H2SB,H2SC)
5.h Idealised tetrahedral OH refined as rotating group:
 O4(H4), O6(H6), O11(H11), O13(H13), O18(H18), O20(H20), O25(H25), O27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3573(4) 1.0114(3) 0.1266(3) 0.0323(10) Uani 1 1 d . . . . .
C2 C 0.3731(4) 0.9238(3) 0.0894(3) 0.0344(10) Uani 1 1 d . . . . .
H2 H 0.3345 0.9265 0.0492 0.041 Uiso 1 1 calc R . . . .
C3 C 0.4439(4) 0.8327(3) 0.1097(3) 0.0327(10) Uani 1 1 d . . . . .
C4 C 0.5022(4) 0.8324(3) 0.1688(3) 0.0347(10) Uani 1 1 d . . . . .
C5 C 0.4909(4) 0.9171(3) 0.2076(3) 0.0352(10) Uani 1 1 d . . . . .
C6 C 0.4164(4) 1.0055(3) 0.1859(3) 0.0356(10) Uani 1 1 d . . . . .
C7 C 0.4574(4) 0.7360(3) 0.0700(3) 0.0354(10) Uani 1 1 d . . . . .
H7 H 0.5389 0.7109 0.0627 0.043 Uiso 1 1 calc R . . . .
C8 C 0.3861(4) 0.6427(3) 0.1279(3) 0.0348(10) Uani 1 1 d . . . . .
C9 C 0.2672(4) 0.6453(3) 0.1402(3) 0.0386(11) Uani 1 1 d . . . . .
H9 H 0.2311 0.7041 0.1114 0.046 Uiso 1 1 calc R . . . .
C10 C 0.1985(4) 0.5648(3) 0.1934(3) 0.0391(11) Uani 1 1 d . . . . .
C11 C 0.2554(4) 0.4812(3) 0.2387(3) 0.0369(11) Uani 1 1 d . . . . .
C12 C 0.3746(4) 0.4724(3) 0.2282(3) 0.0372(11) Uani 1 1 d . . . . .
C13 C 0.4401(4) 0.5528(3) 0.1706(3) 0.0382(11) Uani 1 1 d . . . . .
C14 C 0.0694(4) 0.5673(3) 0.1984(3) 0.0460(13) Uani 1 1 d . . . . .
H14 H 0.0434 0.4954 0.2289 0.055 Uiso 1 1 calc R . . . .
C15 C 0.0046(4) 0.6474(3) 0.2470(4) 0.0449(13) Uani 1 1 d . . . . .
C16 C -0.0241(4) 0.7538(3) 0.2106(4) 0.0464(13) Uani 1 1 d . . . . .
H16 H -0.0039 0.7752 0.1552 0.056 Uiso 1 1 calc R . . . .
C17 C -0.0816(4) 0.8286(3) 0.2540(4) 0.0480(14) Uani 1 1 d . . . . .
C18 C -0.1092(4) 0.7953(4) 0.3365(4) 0.0542(15) Uani 1 1 d . . . . .
C19 C -0.0821(4) 0.6897(4) 0.3766(4) 0.0553(15) Uani 1 1 d . . . . .
C20 C -0.0276(4) 0.6180(3) 0.3302(4) 0.0480(13) Uani 1 1 d . . . . .
C21 C -0.1137(4) 0.9446(3) 0.2130(4) 0.0511(14) Uani 1 1 d . . . . .
H21 H -0.1883 0.9647 0.2453 0.061 Uiso 1 1 calc R . . . .
C22 C -0.0271(4) 1.0239(3) 0.2157(3) 0.0378(11) Uani 1 1 d . . . . .
C23 C 0.0813(4) 1.0316(3) 0.1652(3) 0.0329(10) Uani 1 1 d . . . . .
H23 H 0.1013 0.9854 0.1300 0.039 Uiso 1 1 calc R . . . .
C24 C 0.1617(4) 1.1030(3) 0.1635(3) 0.0308(9) Uani 1 1 d . . . . .
C25 C 0.1307(4) 1.1692(3) 0.2188(3) 0.0335(10) Uani 1 1 d . . . . .
C26 C 0.0236(4) 1.1644(3) 0.2721(3) 0.0368(10) Uani 1 1 d . . . . .
C27 C -0.0547(4) 1.0920(3) 0.2690(3) 0.0396(11) Uani 1 1 d . . . . .
C28 C 0.2772(4) 1.1101(3) 0.1036(3) 0.0346(10) Uani 1 1 d . . . . .
H28 H 0.3139 1.1740 0.1071 0.042 Uiso 1 1 calc R . . . .
C29 C 0.2616(4) 1.1297(4) 0.0184(3) 0.0457(12) Uani 1 1 d . . . . .
H29A H 0.2166 1.0725 0.0144 0.055 Uiso 1 1 calc R . . . .
H29B H 0.3369 1.1266 -0.0178 0.055 Uiso 1 1 calc R . . . .
C30 C 0.2004(5) 1.2404(4) -0.0071(3) 0.0594(15) Uani 1 1 d . . . . .
H30A H 0.1949 1.2508 -0.0616 0.089 Uiso 1 1 calc GR . . . .
H30B H 0.2439 1.2971 -0.0021 0.089 Uiso 1 1 calc GR . . . .
H30C H 0.1241 1.2421 0.0267 0.089 Uiso 1 1 calc GR . . . .
C31 C 0.4298(5) 0.7625(4) -0.0121(3) 0.0442(12) Uani 1 1 d . . . . .
H31A H 0.4683 0.8278 -0.0440 0.053 Uiso 1 1 calc R . . . .
H31B H 0.3471 0.7767 -0.0063 0.053 Uiso 1 1 calc R . . . .
C32 C 0.4685(5) 0.6696(4) -0.0557(3) 0.0590(15) Uani 1 1 d . . . . .
H32A H 0.4463 0.6879 -0.1061 0.088 Uiso 1 1 calc GR . . . .
H32B H 0.4323 0.6043 -0.0237 0.088 Uiso 1 1 calc GR . . . .
H32C H 0.5511 0.6585 -0.0648 0.088 Uiso 1 1 calc GR . . . .
C33 C 0.0439(5) 0.5801(4) 0.1164(4) 0.0623(17) Uani 1 1 d . . . . .
H33A H 0.0745 0.6475 0.0819 0.075 Uiso 1 1 calc R . . . .
H33B H -0.0391 0.5837 0.1216 0.075 Uiso 1 1 calc R . . . .
C34 C 0.0982(6) 0.4849(5) 0.0782(4) 0.079(2) Uani 1 1 d . . . . .
H34A H 0.0804 0.4947 0.0269 0.119 Uiso 1 1 calc GR . . . .
H34B H 0.0675 0.4181 0.1121 0.119 Uiso 1 1 calc GR . . . .
H34C H 0.1806 0.4822 0.0719 0.119 Uiso 1 1 calc GR . . . .
C35 C -0.1313(6) 0.9551(4) 0.1291(4) 0.073(2) Uani 1 1 d . . . . .
H35A H -0.1854 0.9020 0.1305 0.087 Uiso 1 1 calc R . . . .
H35B H -0.0582 0.9397 0.0942 0.087 Uiso 1 1 calc R . . . .
C36 C -0.1778(7) 1.0690(5) 0.0951(5) 0.094(3) Uani 1 1 d . U . . .
H36A H -0.1855 1.0733 0.0417 0.142 Uiso 1 1 calc GR . . . .
H36B H -0.1250 1.1218 0.0943 0.142 Uiso 1 1 calc GR . . . .
H36C H -0.2520 1.0831 0.1280 0.142 Uiso 1 1 calc GR . . . .
C37 C 0.5533(5) 0.9132(4) 0.2725(3) 0.0534(14) Uani 1 1 d . . . . .
H37A H 0.4988 0.9023 0.3233 0.080 Uiso 1 1 calc GR . . . .
H37B H 0.5904 0.9805 0.2629 0.080 Uiso 1 1 calc GR . . . .
H37C H 0.6105 0.8545 0.2729 0.080 Uiso 1 1 calc GR . . . .
C38 C 0.4307(4) 0.3812(4) 0.2807(3) 0.0472(12) Uani 1 1 d . . . . .
H38A H 0.3723 0.3451 0.3243 0.071 Uiso 1 1 calc GR . . . .
H38B H 0.4852 0.4105 0.3013 0.071 Uiso 1 1 calc GR . . . .
H38C H 0.4702 0.3303 0.2499 0.071 Uiso 1 1 calc GR . . . .
C39 C -0.1127(6) 0.6579(4) 0.4657(4) 0.076(2) Uani 1 1 d . . . . .
H39A H -0.1931 0.6416 0.4837 0.114 Uiso 1 1 calc GR . . . .
H39B H -0.0985 0.7168 0.4871 0.114 Uiso 1 1 calc GR . . . .
H39C H -0.0664 0.5951 0.4835 0.114 Uiso 1 1 calc GR . . . .
C40 C -0.0060(5) 1.2303(5) 0.3345(4) 0.0631(16) Uani 1 1 d . . . . .
H40A H 0.0579 1.2261 0.3593 0.095 Uiso 1 1 calc GR . . . .
H40B H -0.0732 1.2024 0.3741 0.095 Uiso 1 1 calc GR . . . .
H40C H -0.0217 1.3045 0.3100 0.095 Uiso 1 1 calc GR . . . .
O4 O 0.5770(3) 0.7474(2) 0.1930(2) 0.0435(8) Uani 1 1 d . . . . .
H4 H 0.5727 0.6972 0.1723 0.065 Uiso 1 1 calc GR . . . .
O6 O 0.4070(3) 1.0859(3) 0.2282(2) 0.0475(9) Uani 1 1 d . . . . .
H6 H 0.3567 1.1313 0.2163 0.071 Uiso 1 1 calc GR . . . .
O11 O 0.1916(3) 0.4012(2) 0.2976(2) 0.0422(8) Uani 1 1 d . . . . .
H11 H 0.1346 0.4296 0.3229 0.063 Uiso 1 1 calc GR . . . .
O13 O 0.5590(3) 0.5523(2) 0.1565(2) 0.0458(8) Uani 1 1 d . . . . .
H13 H 0.5842 0.4904 0.1717 0.069 Uiso 1 1 calc GR . . . .
O18 O -0.1656(4) 0.8629(3) 0.3859(3) 0.0760(14) Uani 1 1 d . . . . .
H18 H -0.1632 0.9260 0.3603 0.114 Uiso 1 1 calc GR . . . .
O20 O 0.0008(3) 0.5115(2) 0.3662(2) 0.0562(10) Uani 1 1 d . . . . .
H20 H -0.0557 0.4852 0.3998 0.084 Uiso 1 1 calc GR . . . .
O25 O 0.2155(3) 1.2360(3) 0.2191(2) 0.0481(9) Uani 1 1 d . . . . .
H25 H 0.1888 1.2754 0.2504 0.072 Uiso 1 1 calc GR . . . .
O27 O -0.1583(3) 1.0799(3) 0.3252(3) 0.0694(13) Uani 1 1 d . . . A 2
H27 H -0.1994 1.1352 0.3174 0.104 Uiso 1 1 calc GR . . A 2
C2B C -0.4958(9) 1.1350(10) 0.3826(6) 0.057(4) Uani 0.5 1 d . . P B 2
H2B H -0.5035 1.0972 0.3453 0.069 Uiso 0.5 1 calc R . P B 2
C3B C -0.5795(10) 1.1281(14) 0.4535(8) 0.044(4) Uani 0.5 1 d G . P B 2
C4B C -0.5681(11) 1.1846(17) 0.5093(7) 0.054(6) Uani 0.5 1 d G . P B 2
H4B H -0.6241 1.1800 0.5568 0.065 Uiso 0.5 1 calc R . P B 2
C5B C -0.4730(10) 1.2479(13) 0.4942(7) 0.063(5) Uani 0.5 1 d G . P B 2
H5B H -0.4654 1.2857 0.5315 0.076 Uiso 0.5 1 calc R . P B 2
C6B C -0.3894(7) 1.2548(10) 0.4233(6) 0.047(4) Uani 0.5 1 d G . P B 2
H6B H -0.3258 1.2972 0.4131 0.057 Uiso 0.5 1 calc R . P B 2
N2B N -0.4008(7) 1.1984(9) 0.3675(5) 0.057(4) Uani 0.5 1 d G . P B 2
C7B C -0.675(5) 1.062(4) 0.453(3) 0.163(19) Uani 0.5 1 d . . P B 2
H7BA H -0.6583 1.0397 0.4028 0.244 Uiso 0.5 1 calc GR . P B 2
H7BB H -0.7458 1.1051 0.4582 0.244 Uiso 0.5 1 calc GR . P B 2
H7BC H -0.6811 0.9996 0.4959 0.244 Uiso 0.5 1 calc GR . P B 2
O2B O -0.3186(9) 1.2039(9) 0.3020(5) 0.082(3) Uani 0.5 1 d . . P B 2
C2A C 0.1581(6) 0.7483(5) 0.4616(3) 0.0688(17) Uani 1 1 d . . . . .
H2A H 0.1197 0.7676 0.5091 0.083 Uiso 1 1 calc R . . . .
C3A C 0.1657(6) 0.8255(6) 0.3929(5) 0.0800(19) Uani 1 1 d . . . . .
C4A C 0.2265(6) 0.7951(7) 0.3212(4) 0.085(2) Uani 1 1 d . . . . .
H4A H 0.2336 0.8430 0.2717 0.102 Uiso 1 1 calc R . . . .
C5A C 0.2742(7) 0.6914(7) 0.3289(5) 0.088(2) Uani 1 1 d . . . . .
H5A H 0.3175 0.6706 0.2831 0.106 Uiso 1 1 calc R . . . .
C6A C 0.2619(8) 0.6171(7) 0.3998(6) 0.103(3) Uani 1 1 d . U . . .
H6A H 0.2947 0.5473 0.4020 0.123 Uiso 1 1 calc R . . . .
C7A C 0.1130(11) 0.9365(7) 0.3940(8) 0.172(5) Uani 1 1 d . . . . .
H7AA H 0.0605 0.9538 0.3590 0.258 Uiso 1 1 calc GR . . . .
H7AB H 0.1728 0.9881 0.3763 0.258 Uiso 1 1 calc GR . . . .
H7AC H 0.0717 0.9391 0.4474 0.258 Uiso 1 1 calc GR . . . .
N1A N 0.2018(5) 0.6469(4) 0.4659(4) 0.0763(15) Uani 1 1 d . . . . .
O1A O 0.1898(4) 0.5790(4) 0.5377(4) 0.121(2) Uani 1 1 d . . . . .
C7C C -0.656(3) 1.0721(19) 0.4516(18) 0.069(6) Uani 0.5 1 d . . P C 1
H7CA H -0.7213 1.0668 0.4933 0.083 Uiso 0.5 1 calc R . P C 1
H7CB H -0.6473 1.0307 0.4136 0.083 Uiso 0.5 1 calc R . P C 1
N2C N -0.3751(7) 1.2401(8) 0.3889(5) 0.039(3) Uani 0.5 1 d . . P C 1
C2C C -0.4543(11) 1.1680(8) 0.3869(7) 0.045(4) Uani 0.5 1 d G . P C 1
H2C H -0.4388 1.1299 0.3464 0.054 Uiso 0.5 1 calc R . P C 1
C3C C -0.5566(11) 1.1529(14) 0.4454(11) 0.058(5) Uani 0.5 1 d G . P C 1
C4C C -0.5798(10) 1.2098(18) 0.5059(10) 0.056(5) Uani 0.5 1 d G . P C 1
H4C H -0.6483 1.1996 0.5450 0.068 Uiso 0.5 1 calc R . P C 1
C5C C -0.5007(11) 1.2819(15) 0.5079(7) 0.076(6) Uani 0.5 1 d G . P C 1
H5C H -0.5162 1.3200 0.5484 0.091 Uiso 0.5 1 calc R . P C 1
C6C C -0.3983(8) 1.2971(9) 0.4494(7) 0.054(4) Uani 0.5 1 d G . P C 1
H6C H -0.3454 1.3453 0.4507 0.065 Uiso 0.5 1 calc R . P C 1
O2C O -0.2819(7) 1.2565(6) 0.3332(6) 0.063(2) Uani 0.5 1 d . . P C 1
C1S C 0.6816(10) 0.5810(10) 0.3354(10) 0.105(2) Uani 0.5 1 d D . P . .
H1SA H 0.7112 0.5357 0.2980 0.157 Uiso 0.5 1 calc GR . P . .
H1SB H 0.7010 0.5478 0.3855 0.157 Uiso 0.5 1 calc GR . P . .
H1SC H 0.7153 0.6508 0.3150 0.157 Uiso 0.5 1 calc GR . P . .
O1S O 0.5635(9) 0.5936(7) 0.3463(5) 0.087(3) Uani 0.5 1 d D . P . .
H1S H 0.5556 0.6354 0.3020 0.131 Uiso 0.5 1 d R . P . .
C2S C 0.7965(9) 0.3678(12) 0.1383(7) 0.223(8) Uani 1 1 d D . . D 2
H2SA H 0.7803 0.3970 0.0867 0.335 Uiso 1 1 calc GR . . D 2
H2SB H 0.8090 0.2905 0.1461 0.335 Uiso 1 1 calc GR . . D 2
H2SC H 0.8646 0.3993 0.1417 0.335 Uiso 1 1 calc GR . . D 2
O2S O 0.7047(4) 0.3915(4) 0.1962(3) 0.0968(17) Uani 1 1 d D . . . .
H2S H 0.6866 0.3356 0.2385 0.145 Uiso 1 1 d R . . D .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
C1 C2 1.398(6) . ?
C1 C6 1.385(6) . ?
C1 C28 1.537(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(6) . ?
C3 C4 1.390(6) . ?
C3 C7 1.531(5) . ?
C4 C5 1.387(6) . ?
C4 O4 1.387(5) . ?
C5 C6 1.402(6) . ?
C5 C37 1.505(6) . ?
C6 O6 1.385(5) . ?
C7 H7 0.9800 . ?
C7 C8 1.539(6) . ?
C7 C31 1.522(6) . ?
C8 C9 1.380(6) . ?
C8 C13 1.403(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(7) . ?
C10 C11 1.396(6) . ?
C10 C14 1.518(6) . ?
C11 C12 1.385(6) . ?
C11 O11 1.399(6) . ?
C12 C13 1.401(7) . ?
C12 C38 1.514(6) . ?
C13 O13 1.378(5) . ?
C14 H14 0.9800 . ?
C14 C15 1.521(7) . ?
C14 C33 1.523(7) . ?
C15 C16 1.400(6) . ?
C15 C20 1.394(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(7) . ?
C17 C18 1.385(8) . ?
C17 C21 1.535(6) . ?
C18 C19 1.407(7) . ?
C18 O18 1.383(6) . ?
C19 C20 1.381(7) . ?
C19 C39 1.491(9) . ?
C20 O20 1.397(5) . ?
C21 H21 0.9800 . ?
C21 C22 1.527(6) . ?
C21 C35 1.525(8) . ?
C22 C23 1.377(6) . ?
C22 C27 1.388(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(6) . ?
C24 C25 1.398(6) . ?
C24 C28 1.515(6) . ?
C25 C26 1.388(6) . ?
C25 O25 1.384(5) . ?
C26 C27 1.393(6) . ?
C26 C40 1.496(6) . ?
C27 O27 1.380(6) . ?
C28 H28 0.9800 . ?
C28 C29 1.524(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.539(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.535(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.536(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.533(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O4 H4 0.8200 . ?
O6 H6 0.8200 . ?
O11 H11 0.8200 . ?
O13 H13 0.8200 . ?
O18 H18 0.8200 . ?
O20 H20 0.8200 . ?
O25 H25 0.8200 . ?
O27 H27 0.8200 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C2B N2B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C7B 1.48(5) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9300 . ?
C6B N2B 1.3900 . ?
N2B O2B 1.314(10) . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.357(9) . ?
C2A N1A 1.333(7) . ?
C3A C4A 1.419(10) . ?
C3A C7A 1.488(11) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.372(10) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.363(11) . ?
C6A H6A 0.9300 . ?
C6A N1A 1.331(10) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
N1A O1A 1.340(7) . ?
C7C H7CA 0.9300 . ?
C7C H7CB 0.9300 . ?
C7C C3C 1.61(4) . ?
N2C C2C 1.3900 . ?
N2C C6C 1.3900 . ?
N2C O2C 1.289(11) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C H4C 0.9300 . ?
C4C C5C 1.3900 . ?
C5C H5C 0.9300 . ?
C5C C6C 1.3900 . ?
C6C H6C 0.9300 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C1S O1S 1.373(9) . ?
O1S H1S 0.8571 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C2S O2S 1.369(8) . ?
O2S H2S 0.8987 . ?

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
C2 C1 C28 121.8(4) . . ?
C6 C1 C2 117.2(4) . . ?
C6 C1 C28 121.0(4) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 123.1(4) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C7 122.4(4) . . ?
C4 C3 C2 116.9(4) . . ?
C4 C3 C7 120.7(4) . . ?
C5 C4 C3 122.8(4) . . ?
O4 C4 C3 122.3(4) . . ?
O4 C4 C5 114.9(4) . . ?
C4 C5 C6 117.7(4) . . ?
C4 C5 C37 121.5(4) . . ?
C6 C5 C37 120.7(4) . . ?
C1 C6 C5 122.2(4) . . ?
C1 C6 O6 123.0(4) . . ?
O6 C6 C5 114.7(4) . . ?
C3 C7 H7 106.9 . . ?
C3 C7 C8 108.9(4) . . ?
C8 C7 H7 106.9 . . ?
C31 C7 C3 114.6(3) . . ?
C31 C7 H7 106.9 . . ?
C31 C7 C8 112.2(4) . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 C13 118.0(4) . . ?
C13 C8 C7 120.9(4) . . ?
C8 C9 H9 118.3 . . ?
C8 C9 C10 123.4(4) . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C11 116.4(4) . . ?
C9 C10 C14 120.7(4) . . ?
C11 C10 C14 122.9(4) . . ?
C10 C11 O11 119.9(4) . . ?
C12 C11 C10 123.0(4) . . ?
C12 C11 O11 117.1(4) . . ?
C11 C12 C13 118.0(4) . . ?
C11 C12 C38 120.3(4) . . ?
C13 C12 C38 121.6(4) . . ?
C12 C13 C8 120.9(4) . . ?
O13 C13 C8 116.5(4) . . ?
O13 C13 C12 122.4(4) . . ?
C10 C14 H14 105.9 . . ?
C10 C14 C15 111.1(4) . . ?
C10 C14 C33 111.6(5) . . ?
C15 C14 H14 105.9 . . ?
C15 C14 C33 115.6(4) . . ?
C33 C14 H14 105.9 . . ?
C16 C15 C14 121.7(5) . . ?
C20 C15 C14 121.2(4) . . ?
C20 C15 C16 117.2(4) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.6(5) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C21 121.9(5) . . ?
C18 C17 C16 117.6(4) . . ?
C18 C17 C21 120.5(5) . . ?
C17 C18 C19 122.5(5) . . ?
O18 C18 C17 122.7(4) . . ?
O18 C18 C19 114.8(5) . . ?
C18 C19 C39 120.5(5) . . ?
C20 C19 C18 117.3(6) . . ?
C20 C19 C39 122.3(5) . . ?
C15 C20 O20 116.9(4) . . ?
C19 C20 C15 122.9(4) . . ?
C19 C20 O20 120.2(5) . . ?
C17 C21 H21 106.4 . . ?
C22 C21 C17 110.4(4) . . ?
C22 C21 H21 106.4 . . ?
C35 C21 C17 113.9(4) . . ?
C35 C21 H21 106.4 . . ?
C35 C21 C22 112.6(5) . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 C27 117.1(4) . . ?
C27 C22 C21 121.3(4) . . ?
C22 C23 H23 117.8 . . ?
C24 C23 C22 124.3(4) . . ?
C24 C23 H23 117.8 . . ?
C23 C24 C25 116.7(4) . . ?
C23 C24 C28 121.2(4) . . ?
C25 C24 C28 122.1(4) . . ?
C26 C25 C24 121.9(4) . . ?
O25 C25 C24 115.7(4) . . ?
O25 C25 C26 122.3(4) . . ?
C25 C26 C27 118.2(4) . . ?
C25 C26 C40 121.5(4) . . ?
C27 C26 C40 120.2(4) . . ?
C22 C27 C26 121.8(4) . . ?
O27 C27 C22 118.7(4) . . ?
O27 C27 C26 119.2(4) . . ?
C1 C28 H28 106.7 . . ?
C24 C28 C1 110.8(3) . . ?
C24 C28 H28 106.7 . . ?
C24 C28 C29 111.4(4) . . ?
C29 C28 C1 114.0(3) . . ?
C29 C28 H28 106.7 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C28 C29 C30 112.0(4) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C31 H31A 109.2 . . ?
C7 C31 H31B 109.2 . . ?
C7 C31 C32 111.9(4) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C33 H33A 109.4 . . ?
C14 C33 H33B 109.4 . . ?
C14 C33 C34 111.2(4) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C35 H35A 109.3 . . ?
C21 C35 H35B 109.3 . . ?
C21 C35 C36 111.8(5) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C5 C37 H37A 109.5 . . ?
C5 C37 H37B 109.5 . . ?
C5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C38 H38A 109.5 . . ?
C12 C38 H38B 109.5 . . ?
C12 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C39 H39A 109.5 . . ?
C19 C39 H39B 109.5 . . ?
C19 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C40 H40A 109.5 . . ?
C26 C40 H40B 109.5 . . ?
C26 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4 O4 H4 109.5 . . ?
C6 O6 H6 109.5 . . ?
C11 O11 H11 109.5 . . ?
C13 O13 H13 109.5 . . ?
C18 O18 H18 109.5 . . ?
C20 O20 H20 109.5 . . ?
C25 O25 H25 109.5 . . ?
C27 O27 H27 109.5 . . ?
C3B C2B H2B 120.0 . . ?
C3B C2B N2B 120.0 . . ?
N2B C2B H2B 120.0 . . ?
C2B C3B C7B 109(2) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B C7B 131(2) . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
N2B C6B C5B 120.0 . . ?
N2B C6B H6B 120.0 . . ?
C6B N2B C2B 120.0 . . ?
O2B N2B C2B 121.4(11) . . ?
O2B N2B C6B 118.6(11) . . ?
C3B C7B H7BA 109.5 . . ?
C3B C7B H7BB 109.5 . . ?
C3B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C3A C2A H2A 117.6 . . ?
N1A C2A H2A 117.6 . . ?
N1A C2A C3A 124.7(6) . . ?
C2A C3A C4A 116.8(7) . . ?
C2A C3A C7A 120.8(8) . . ?
C4A C3A C7A 122.4(8) . . ?
C3A C4A H4A 121.8 . . ?
C5A C4A C3A 116.4(7) . . ?
C5A C4A H4A 121.8 . . ?
C4A C5A H5A 118.1 . . ?
C6A C5A C4A 123.8(7) . . ?
C6A C5A H5A 118.1 . . ?
C5A C6A H6A 120.8 . . ?
N1A C6A C5A 118.4(8) . . ?
N1A C6A H6A 120.8 . . ?
C3A C7A H7AA 109.5 . . ?
C3A C7A H7AB 109.5 . . ?
C3A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2A N1A O1A 118.8(6) . . ?
C6A N1A C2A 119.7(7) . . ?
C6A N1A O1A 121.4(7) . . ?
H7CA C7C H7CB 120.0 . . ?
C3C C7C H7CA 120.0 . . ?
C3C C7C H7CB 120.0 . . ?
C2C N2C C6C 120.0 . . ?
O2C N2C C2C 119.9(10) . . ?
O2C N2C C6C 120.1(10) . . ?
N2C C2C H2C 120.0 . . ?
C3C C2C N2C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C C7C 125.9(14) . . ?
C4C C3C C7C 114.1(14) . . ?
C4C C3C C2C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
N2C C6C H6C 120.0 . . ?
C5C C6C N2C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
C1S O1S H1S 102.4 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
C2S O2S H2S 113.2 . . ?

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
O4 H4 O13 0.82 1.95 2.746(4) 162.4 .
O6 H6 O25 0.82 2.04 2.838(5) 164.6 .
O11 H11 O20 0.82 1.92 2.730(5) 171.0 .
O18 H18 O27 0.82 1.91 2.709(5) 166.1 .
O20 H20 O1A 0.82 1.85 2.659(6) 171.1 2_566
O25 H25 O11 0.82 1.98 2.738(4) 153.6 1_565
O27 H27 O2B 0.82 1.64 2.406(9) 154.5 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.4(7) . . . . ?
C1 C2 C3 C7 178.2(4) . . . . ?
C1 C28 C29 C30 -169.2(4) . . . . ?
C2 C1 C6 C5 1.1(7) . . . . ?
C2 C1 C6 O6 -179.0(4) . . . . ?
C2 C1 C28 C24 100.6(5) . . . . ?
C2 C1 C28 C29 -26.0(6) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C2 C3 C4 O4 -178.6(4) . . . . ?
C2 C3 C7 C8 -103.4(5) . . . . ?
C2 C3 C7 C31 23.2(6) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C3 C4 C5 C37 178.7(5) . . . . ?
C3 C7 C8 C9 75.7(5) . . . . ?
C3 C7 C8 C13 -103.6(4) . . . . ?
C3 C7 C31 C32 168.3(4) . . . . ?
C4 C3 C7 C8 76.1(5) . . . . ?
C4 C3 C7 C31 -157.3(4) . . . . ?
C4 C5 C6 C1 -1.6(7) . . . . ?
C4 C5 C6 O6 178.5(4) . . . . ?
C6 C1 C2 C3 0.4(7) . . . . ?
C6 C1 C28 C24 -78.9(5) . . . . ?
C6 C1 C28 C29 154.4(4) . . . . ?
C7 C3 C4 C5 -178.7(4) . . . . ?
C7 C3 C4 O4 1.8(7) . . . . ?
C7 C8 C9 C10 -178.2(4) . . . . ?
C7 C8 C13 C12 174.6(4) . . . . ?
C7 C8 C13 O13 -1.2(6) . . . . ?
C8 C7 C31 C32 -66.9(5) . . . . ?
C8 C9 C10 C11 3.6(6) . . . . ?
C8 C9 C10 C14 -174.2(4) . . . . ?
C9 C8 C13 C12 -4.6(6) . . . . ?
C9 C8 C13 O13 179.5(4) . . . . ?
C9 C10 C11 C12 -4.9(6) . . . . ?
C9 C10 C11 O11 175.4(4) . . . . ?
C9 C10 C14 C15 -79.1(6) . . . . ?
C9 C10 C14 C33 51.6(5) . . . . ?
C10 C11 C12 C13 1.6(6) . . . . ?
C10 C11 C12 C38 178.5(4) . . . . ?
C10 C14 C15 C16 95.7(5) . . . . ?
C10 C14 C15 C20 -83.6(6) . . . . ?
C10 C14 C33 C34 60.9(6) . . . . ?
C11 C10 C14 C15 103.3(5) . . . . ?
C11 C10 C14 C33 -126.1(5) . . . . ?
C11 C12 C13 C8 3.3(6) . . . . ?
C11 C12 C13 O13 178.9(4) . . . . ?
C13 C8 C9 C10 1.1(6) . . . . ?
C14 C10 C11 C12 172.8(4) . . . . ?
C14 C10 C11 O11 -6.9(6) . . . . ?
C14 C15 C16 C17 -179.0(4) . . . . ?
C14 C15 C20 C19 177.1(4) . . . . ?
C14 C15 C20 O20 -1.0(6) . . . . ?
C15 C14 C33 C34 -170.9(5) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C15 C16 C17 C21 -179.3(4) . . . . ?
C16 C15 C20 C19 -2.2(7) . . . . ?
C16 C15 C20 O20 179.7(4) . . . . ?
C16 C17 C18 C19 -0.5(7) . . . . ?
C16 C17 C18 O18 179.6(4) . . . . ?
C16 C17 C21 C22 -100.4(5) . . . . ?
C16 C17 C21 C35 27.5(6) . . . . ?
C17 C18 C19 C20 -1.1(8) . . . . ?
C17 C18 C19 C39 179.5(5) . . . . ?
C17 C21 C22 C23 76.8(6) . . . . ?
C17 C21 C22 C27 -103.6(5) . . . . ?
C17 C21 C35 C36 172.9(5) . . . . ?
C18 C17 C21 C22 79.4(6) . . . . ?
C18 C17 C21 C35 -152.7(5) . . . . ?
C18 C19 C20 C15 2.5(7) . . . . ?
C18 C19 C20 O20 -179.4(4) . . . . ?
C20 C15 C16 C17 0.4(7) . . . . ?
C21 C17 C18 C19 179.7(4) . . . . ?
C21 C17 C18 O18 -0.2(7) . . . . ?
C21 C22 C23 C24 178.4(4) . . . . ?
C21 C22 C27 C26 179.8(4) . . . . ?
C21 C22 C27 O27 6.1(6) . . . . ?
C22 C21 C35 C36 -60.4(6) . . . . ?
C22 C23 C24 C25 1.9(6) . . . . ?
C22 C23 C24 C28 -177.2(4) . . . . ?
C23 C22 C27 C26 -0.6(6) . . . . ?
C23 C22 C27 O27 -174.3(4) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C23 C24 C25 O25 176.4(4) . . . . ?
C23 C24 C28 C1 -73.9(5) . . . . ?
C23 C24 C28 C29 54.1(5) . . . . ?
C24 C25 C26 C27 -0.8(6) . . . . ?
C24 C25 C26 C40 176.0(5) . . . . ?
C24 C28 C29 C30 64.5(5) . . . . ?
C25 C24 C28 C1 107.0(4) . . . . ?
C25 C24 C28 C29 -124.9(4) . . . . ?
C25 C26 C27 C22 1.6(7) . . . . ?
C25 C26 C27 O27 175.2(4) . . . . ?
C27 C22 C23 C24 -1.2(6) . . . . ?
C28 C1 C2 C3 -179.2(4) . . . . ?
C28 C1 C6 C5 -179.3(4) . . . . ?
C28 C1 C6 O6 0.6(7) . . . . ?
C28 C24 C25 C26 178.2(4) . . . . ?
C28 C24 C25 O25 -4.6(6) . . . . ?
C31 C7 C8 C9 -52.3(5) . . . . ?
C31 C7 C8 C13 128.5(4) . . . . ?
C33 C14 C15 C16 -32.8(6) . . . . ?
C33 C14 C15 C20 147.9(5) . . . . ?
C35 C21 C22 C23 -51.8(5) . . . . ?
C35 C21 C22 C27 127.8(5) . . . . ?
C37 C5 C6 C1 -179.7(5) . . . . ?
C37 C5 C6 O6 0.4(7) . . . . ?
C38 C12 C13 C8 -173.5(4) . . . . ?
C38 C12 C13 O13 2.1(6) . . . . ?
C39 C19 C20 C15 -178.1(5) . . . . ?
C39 C19 C20 O20 0.0(8) . . . . ?
C40 C26 C27 C22 -175.3(5) . . . . ?
C40 C26 C27 O27 -1.6(7) . . . . ?
O4 C4 C5 C6 -179.9(4) . . . . ?
O4 C4 C5 C37 -1.8(7) . . . . ?
O11 C11 C12 C13 -178.7(4) . . . . ?
O11 C11 C12 C38 -1.8(6) . . . . ?
O18 C18 C19 C20 178.8(5) . . . . ?
O18 C18 C19 C39 -0.6(7) . . . . ?
O25 C25 C26 C27 -177.8(4) . . . . ?
O25 C25 C26 C40 -1.0(7) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C2B N2B C6B 0.0 . . . . ?
C3B C2B N2B O2B 178.0(11) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B N2B 0.0 . . . . ?
C5B C6B N2B C2B 0.0 . . . . ?
C5B C6B N2B O2B -178.0(10) . . . . ?
N2B C2B C3B C4B 0.0 . . . . ?
N2B C2B C3B C7B 176(2) . . . . ?
C7B C3B C4B C5B -175(3) . . . . ?
C2A C3A C4A C5A -1.7(10) . . . . ?
C3A C2A N1A C6A 3.0(11) . . . . ?
C3A C2A N1A O1A 179.0(6) . . . . ?
C3A C4A C5A C6A 2.9(11) . . . . ?
C4A C5A C6A N1A -1.1(13) . . . . ?
C5A C6A N1A C2A -1.8(11) . . . . ?
C5A C6A N1A O1A -177.7(7) . . . . ?
C7A C3A C4A C5A 177.8(8) . . . . ?
N1A C2A C3A C4A -1.1(11) . . . . ?
N1A C2A C3A C7A 179.3(8) . . . . ?
C7C C3C C4C C5C 179.5(16) . . . . ?
N2C C2C C3C C7C -179.5(18) . . . . ?
N2C C2C C3C C4C 0.0 . . . . ?
C2C N2C C6C C5C 0.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C4C C5C C6C N2C 0.0 . . . . ?
C6C N2C C2C C3C 0.0 . . . . ?
O2C N2C C2C C3C -177.9(11) . . . . ?
O2C N2C C6C C5C 177.9(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4MeOPyNO_1
_database_code_depnum_ccdc_archive 'CCDC 1407241'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;
_audit_creation_date             2015-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H48 O8, C6 H7 N O2, 2(C H4 O)'
_chemical_formula_sum            'C48 H63 N O12'
_chemical_formula_weight         845.99
_chemical_melting_point          ?
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 0.0000 0.0000 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1360(18)
_cell_length_b                   11.097(2)
_cell_length_c                   22.784(5)
_cell_angle_alpha                92.12(3)
_cell_angle_beta                 96.27(3)
_cell_angle_gamma                103.65(3)
_cell_volume                     2226.5(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    170
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0704 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.8467.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24718
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.043
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6184
_reflns_number_total             8018
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+1.7392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1330
_refine_special_details          
;
 For methanol molecule (C1S-O1S), both carbon and oxygen has 
 high thermal movement. No constraint EADP and restraint ISOR were used. 
 As a result, in the fourier difference map the O1S has small residual 
 electron density due to unresolvable disorder. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1S-C1S
 1.43 with sigma of 0.02
3. Others
 Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(H3SC)=Sof(O3S)=Sof(H3S)=1-FVAR(1)
 Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=Sof(O2S)=Sof(H2S)=FVAR(1)
 Fixed U11: O1S(0.11129)
 Fixed U33: O1S(0.09226)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C16(H16), C23(H23), C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A)
4.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C7A(H7AA,H7AB,H7AC), C2S(H2SA,H2SB,H2SC), C1S(H1SA,H1SB,H1SC),
 C3S(H3SA,H3SB,H3SC)
4.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O6(H6), O27(H27), O11(H11), O18(H18), O20(H20), O2S(H2S), O1S(H1S),
 O3S(H3S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3320(2) 1.24754(17) 0.73420(9) 0.0235(4) Uani 1 1 d . . . . .
C2 C 1.2294(2) 1.18041(17) 0.68792(9) 0.0239(4) Uani 1 1 d . . . . .
H2 H 1.1264 1.1730 0.6896 0.029 Uiso 1 1 calc R . . . .
C3 C 1.2726(2) 1.12407(17) 0.63950(9) 0.0243(4) Uani 1 1 d . . . . .
C4 C 1.4276(2) 1.13213(18) 0.63921(9) 0.0266(5) Uani 1 1 d . . . . .
C5 C 1.5361(2) 1.19716(18) 0.68469(10) 0.0269(5) Uani 1 1 d . . . . .
C6 C 1.4853(2) 1.25315(17) 0.73146(9) 0.0245(5) Uani 1 1 d . . . . .
C7 C 1.1551(2) 1.05945(18) 0.58807(9) 0.0248(4) Uani 1 1 d . . . . .
H7 H 1.2104 1.0558 0.5538 0.030 Uiso 1 1 calc R . . . .
C8 C 1.0843(2) 0.92586(18) 0.60022(9) 0.0238(4) Uani 1 1 d . . . . .
C9 C 0.9561(2) 0.89405(18) 0.62950(9) 0.0258(5) Uani 1 1 d . . . . .
H9 H 0.9142 0.9574 0.6426 0.031 Uiso 1 1 calc R . . . .
C10 C 0.8871(2) 0.77221(18) 0.64018(9) 0.0257(5) Uani 1 1 d . . . . .
C11 C 0.9550(2) 0.67937(18) 0.62147(10) 0.0285(5) Uani 1 1 d . . . . .
C12 C 1.0831(2) 0.70540(18) 0.59153(9) 0.0275(5) Uani 1 1 d . . . . .
C13 C 1.1454(2) 0.82945(18) 0.58145(9) 0.0251(4) Uani 1 1 d . . . . .
C14 C 0.7427(2) 0.74300(19) 0.67009(9) 0.0278(5) Uani 1 1 d . . . . .
H14 H 0.6914 0.6563 0.6581 0.033 Uiso 1 1 calc R . . . .
C15 C 0.7786(2) 0.75039(18) 0.73751(9) 0.0247(4) Uani 1 1 d . . . . .
C16 C 0.8087(2) 0.86257(18) 0.77080(9) 0.0244(4) Uani 1 1 d . . . . .
H16 H 0.8104 0.9346 0.7510 0.029 Uiso 1 1 calc R . . . .
C17 C 0.8366(2) 0.87276(18) 0.83215(9) 0.0235(4) Uani 1 1 d . . . . .
C18 C 0.8387(2) 0.76380(19) 0.86095(9) 0.0251(5) Uani 1 1 d . . . . .
C19 C 0.8155(2) 0.64872(18) 0.82964(9) 0.0260(5) Uani 1 1 d . . . . .
C20 C 0.7818(2) 0.64417(18) 0.76813(10) 0.0266(5) Uani 1 1 d . . . . .
C21 C 0.8651(2) 0.99750(18) 0.86748(10) 0.0255(5) Uani 1 1 d . . . . .
H21 H 0.8465 0.9785 0.9081 0.031 Uiso 1 1 calc R . . . .
C22 C 1.0309(2) 1.06986(18) 0.87091(9) 0.0238(4) Uani 1 1 d . . . . .
C23 C 1.0801(2) 1.15197(18) 0.82830(9) 0.0240(4) Uani 1 1 d . . . . .
H23 H 1.0110 1.1581 0.7961 0.029 Uiso 1 1 calc R . . . .
C24 C 1.2274(2) 1.22513(17) 0.83154(9) 0.0228(4) Uani 1 1 d . . . . .
C25 C 1.3296(2) 1.21319(18) 0.87995(9) 0.0244(4) Uani 1 1 d . . . . .
C26 C 1.2889(2) 1.12905(18) 0.92248(9) 0.0243(4) Uani 1 1 d . . . . .
C27 C 1.1391(2) 1.05857(17) 0.91711(9) 0.0232(4) Uani 1 1 d . . . . .
C28 C 1.2776(2) 1.31403(18) 0.78408(9) 0.0244(4) Uani 1 1 d . . . . .
H28 H 1.3661 1.3771 0.8028 0.029 Uiso 1 1 calc R . . . .
C29 C 1.1581(3) 1.3842(2) 0.76197(10) 0.0321(5) Uani 1 1 d . . . . .
H29A H 1.0685 1.3250 0.7426 0.039 Uiso 1 1 calc R . . . .
H29B H 1.1288 1.4251 0.7956 0.039 Uiso 1 1 calc R . . . .
C30 C 1.2159(3) 1.4805(2) 0.71893(12) 0.0447(6) Uani 1 1 d . . . . .
H30A H 1.3089 1.5356 0.7368 0.067 Uiso 1 1 calc GR . . . .
H30B H 1.1416 1.5273 0.7093 0.067 Uiso 1 1 calc GR . . . .
H30C H 1.2339 1.4395 0.6835 0.067 Uiso 1 1 calc GR . . . .
C31 C 1.0369(3) 1.13405(19) 0.57089(10) 0.0309(5) Uani 1 1 d . . . . .
H31A H 0.9606 1.0862 0.5405 0.037 Uiso 1 1 calc R . . . .
H31B H 0.9868 1.1472 0.6051 0.037 Uiso 1 1 calc R . . . .
C32 C 1.1066(3) 1.2591(2) 0.54824(12) 0.0466(7) Uani 1 1 d . . . . .
H32A H 1.1825 1.3068 0.5781 0.070 Uiso 1 1 calc GR . . . .
H32B H 1.0290 1.3030 0.5391 0.070 Uiso 1 1 calc GR . . . .
H32C H 1.1524 1.2466 0.5133 0.070 Uiso 1 1 calc GR . . . .
C33 C 0.6315(2) 0.8211(2) 0.64903(10) 0.0346(5) Uani 1 1 d . . . . .
H33A H 0.6787 0.9082 0.6597 0.042 Uiso 1 1 calc R . . . .
H33B H 0.6106 0.8108 0.6062 0.042 Uiso 1 1 calc R . . . .
C34 C 0.4830(3) 0.7855(3) 0.67543(13) 0.0512(7) Uani 1 1 d . . . . .
H34A H 0.5026 0.7979 0.7178 0.077 Uiso 1 1 calc GR . . . .
H34B H 0.4351 0.6997 0.6646 0.077 Uiso 1 1 calc GR . . . .
H34C H 0.4173 0.8364 0.6607 0.077 Uiso 1 1 calc GR . . . .
C35 C 0.7534(2) 1.0754(2) 0.84547(11) 0.0320(5) Uani 1 1 d . . . . .
H35A H 0.7765 1.1530 0.8695 0.038 Uiso 1 1 calc R . . . .
H35B H 0.7671 1.0952 0.8050 0.038 Uiso 1 1 calc R . . . .
C36 C 0.5890(3) 1.0085(2) 0.84800(13) 0.0427(6) Uani 1 1 d . . . . .
H36A H 0.5753 0.9870 0.8878 0.064 Uiso 1 1 calc GR . . . .
H36B H 0.5635 0.9343 0.8222 0.064 Uiso 1 1 calc GR . . . .
H36C H 0.5243 1.0619 0.8356 0.064 Uiso 1 1 calc GR . . . .
C37 C 1.7032(2) 1.2076(2) 0.68192(11) 0.0361(5) Uani 1 1 d . . . . .
H37A H 1.7571 1.2262 0.7210 0.054 Uiso 1 1 calc GR . . . .
H37B H 1.7415 1.2728 0.6571 0.054 Uiso 1 1 calc GR . . . .
H37C H 1.7171 1.1303 0.6659 0.054 Uiso 1 1 calc GR . . . .
C38 C 1.1487(3) 0.6026(2) 0.56923(11) 0.0365(5) Uani 1 1 d . . . . .
H38A H 1.1244 0.5900 0.5270 0.055 Uiso 1 1 calc GR . . . .
H38B H 1.1066 0.5274 0.5872 0.055 Uiso 1 1 calc GR . . . .
H38C H 1.2569 0.6248 0.5792 0.055 Uiso 1 1 calc GR . . . .
C39 C 0.8327(3) 0.5341(2) 0.86090(11) 0.0370(6) Uani 1 1 d . . . . .
H39A H 0.7389 0.4961 0.8754 0.055 Uiso 1 1 calc GR . . . .
H39B H 0.9118 0.5572 0.8935 0.055 Uiso 1 1 calc GR . . . .
H39C H 0.8581 0.4764 0.8337 0.055 Uiso 1 1 calc GR . . . .
C40 C 1.3984(2) 1.1122(2) 0.97399(10) 0.0329(5) Uani 1 1 d . . . . .
H40A H 1.3777 1.0262 0.9825 0.049 Uiso 1 1 calc GR . . . .
H40B H 1.3870 1.1613 1.0080 0.049 Uiso 1 1 calc GR . . . .
H40C H 1.5003 1.1383 0.9643 0.049 Uiso 1 1 calc GR . . . .
O4 O 1.48199(17) 1.07840(14) 0.59310(7) 0.0348(4) Uani 1 1 d . . . . .
H4 H 1.4178 1.0168 0.5786 0.052 Uiso 1 1 calc GR . . . .
O6 O 1.59669(16) 1.31843(13) 0.77569(6) 0.0295(3) Uani 1 1 d . . . . .
H6 H 1.5648 1.3098 0.8079 0.044 Uiso 1 1 calc GR . . . .
O27 O 1.10695(16) 0.97887(13) 0.96156(6) 0.0292(3) Uani 1 1 d . . . . .
H27 H 1.0236 0.9310 0.9524 0.044 Uiso 1 1 calc GR . . . .
O11 O 0.89614(19) 0.55558(13) 0.62979(8) 0.0388(4) Uani 1 1 d . . . . .
H11 H 0.8492 0.5498 0.6587 0.058 Uiso 1 1 calc GR . . . .
O13 O 1.27280(18) 0.86230(14) 0.55270(7) 0.0328(4) Uani 1 1 d . . . . .
H13 H 1.294(3) 0.804(3) 0.5300(14) 0.064(9) Uiso 1 1 d . . . . .
O18 O 0.87113(18) 0.77641(13) 0.92156(6) 0.0342(4) Uani 1 1 d . . . . .
H18 H 0.8354 0.7103 0.9355 0.051 Uiso 1 1 calc GR . . . .
O20 O 0.75748(19) 0.53329(13) 0.73442(7) 0.0364(4) Uani 1 1 d . . . . .
H20 H 0.7180 0.4756 0.7534 0.055 Uiso 1 1 calc GR . . . .
O25 O 1.47641(17) 1.28673(14) 0.88264(7) 0.0312(4) Uani 1 1 d . . . . .
H25 H 1.515(3) 1.303(2) 0.9184(13) 0.048(8) Uiso 1 1 d . . . . .
C2A C 1.2479(3) 0.7270(2) 0.94760(11) 0.0399(6) Uani 1 1 d . . . . .
H2A H 1.1935 0.7522 0.9760 0.048 Uiso 1 1 calc R . . . .
C3A C 1.2307(3) 0.7660(2) 0.89142(11) 0.0351(5) Uani 1 1 d . . . . .
H3A H 1.1643 0.8161 0.8817 0.042 Uiso 1 1 calc R . . . .
C4A C 1.3127(2) 0.7303(2) 0.84943(10) 0.0311(5) Uani 1 1 d . . . . .
C5A C 1.4120(3) 0.6557(2) 0.86629(11) 0.0407(6) Uani 1 1 d . . . . .
H5A H 1.4703 0.6316 0.8391 0.049 Uiso 1 1 calc R . . . .
C6A C 1.4231(3) 0.6185(2) 0.92258(12) 0.0431(6) Uani 1 1 d . . . . .
H6A H 1.4884 0.5682 0.9335 0.052 Uiso 1 1 calc R . . . .
C7A C 1.2032(3) 0.8383(3) 0.77416(12) 0.0486(7) Uani 1 1 d . . . . .
H7AA H 1.2349 0.9178 0.7958 0.073 Uiso 1 1 calc GR . . . .
H7AB H 1.1021 0.7984 0.7814 0.073 Uiso 1 1 calc GR . . . .
H7AC H 1.2048 0.8494 0.7326 0.073 Uiso 1 1 calc GR . . . .
N1A N 1.3410(2) 0.65366(18) 0.96261(9) 0.0375(5) Uani 1 1 d . . . . .
O1A O 1.3524(2) 0.61464(16) 1.01781(7) 0.0502(5) Uani 1 1 d . . . . .
O2A O 1.30508(18) 0.76192(15) 0.79320(7) 0.0392(4) Uani 1 1 d . . . . .
C2S C 0.914(4) 0.634(3) 1.0481(14) 0.099(10) Uani 0.306(8) 1 d . . P A 1
H2SA H 0.8390 0.6777 1.0567 0.148 Uiso 0.306(8) 1 calc GR . P A 1
H2SB H 1.0129 0.6901 1.0547 0.148 Uiso 0.306(8) 1 calc GR . P A 1
H2SC H 0.9107 0.5665 1.0733 0.148 Uiso 0.306(8) 1 calc GR . P A 1
O2S O 0.8853(11) 0.5892(6) 0.9906(2) 0.047(3) Uani 0.306(8) 1 d . . P A 1
H2S H 0.8071 0.5337 0.9861 0.070 Uiso 0.306(8) 1 calc GR . P A 1
C1S C 1.4313(5) 0.6315(3) 0.4656(2) 0.0957(14) Uani 1 1 d D . . B 2
H1SA H 1.5014 0.6203 0.4983 0.144 Uiso 1 1 calc GR . . B 2
H1SB H 1.4802 0.6382 0.4302 0.144 Uiso 1 1 calc GR . . B 2
H1SC H 1.3450 0.5616 0.4605 0.144 Uiso 1 1 calc GR . . B 2
O1S O 1.3844(3) 0.7382(2) 0.47666(12) 0.0884(5) Uani 1 1 d D . . B 2
H1S H 1.4070 0.7861 0.4507 0.133 Uiso 1 1 calc GR . . B 2
C3S C 0.9044(10) 0.6326(6) 1.0443(4) 0.0318(17) Uani 0.694(8) 1 d . . P A 2
H3SA H 0.9726 0.5848 1.0326 0.048 Uiso 0.694(8) 1 calc GR . P A 2
H3SB H 0.8668 0.6033 1.0802 0.048 Uiso 0.694(8) 1 calc GR . P A 2
H3SC H 0.9572 0.7186 1.0507 0.048 Uiso 0.694(8) 1 calc GR . P A 2
O3S O 0.7786(4) 0.6190(2) 0.99818(11) 0.0398(11) Uani 0.694(8) 1 d . . P A 2
H3S H 0.7372 0.5451 0.9911 0.060 Uiso 0.694(8) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
C1 C2 1.394(3) . ?
C1 C6 1.395(3) . ?
C1 C28 1.523(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(3) . ?
C3 C4 1.398(3) . ?
C3 C7 1.530(3) . ?
C4 C5 1.400(3) . ?
C4 O4 1.383(3) . ?
C5 C6 1.390(3) . ?
C5 C37 1.512(3) . ?
C6 O6 1.396(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.520(3) . ?
C7 C31 1.536(3) . ?
C8 C9 1.391(3) . ?
C8 C13 1.393(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(3) . ?
C10 C11 1.398(3) . ?
C10 C14 1.524(3) . ?
C11 C12 1.396(3) . ?
C11 O11 1.380(2) . ?
C12 C13 1.398(3) . ?
C12 C38 1.505(3) . ?
C13 O13 1.379(3) . ?
C14 H14 0.9800 . ?
C14 C15 1.530(3) . ?
C14 C33 1.534(3) . ?
C15 C16 1.387(3) . ?
C15 C20 1.396(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(3) . ?
C17 C18 1.400(3) . ?
C17 C21 1.528(3) . ?
C18 C19 1.399(3) . ?
C18 O18 1.375(3) . ?
C19 C20 1.398(3) . ?
C19 C39 1.512(3) . ?
C20 O20 1.385(3) . ?
C21 H21 0.9800 . ?
C21 C22 1.529(3) . ?
C21 C35 1.542(3) . ?
C22 C23 1.394(3) . ?
C22 C27 1.394(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(3) . ?
C24 C25 1.397(3) . ?
C24 C28 1.525(3) . ?
C25 C26 1.389(3) . ?
C25 O25 1.389(2) . ?
C26 C27 1.396(3) . ?
C26 C40 1.504(3) . ?
C27 O27 1.380(2) . ?
C28 H28 0.9800 . ?
C28 C29 1.537(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.519(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.518(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.518(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.518(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O4 H4 0.8200 . ?
O6 H6 0.8200 . ?
O27 H27 0.8200 . ?
O11 H11 0.8200 . ?
O13 H13 0.88(3) . ?
O18 H18 0.8200 . ?
O20 H20 0.8200 . ?
O25 H25 0.85(3) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.371(3) . ?
C2A N1A 1.338(3) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.379(3) . ?
C4A C5A 1.399(3) . ?
C4A O2A 1.340(3) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.362(4) . ?
C6A H6A 0.9300 . ?
C6A N1A 1.344(3) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C7A O2A 1.443(3) . ?
N1A O1A 1.346(2) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C2S O2S 1.36(3) . ?
O2S H2S 0.8200 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C1S O1S 1.374(4) . ?
O1S H1S 0.8200 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C3S O3S 1.446(10) . ?
O3S H3S 0.8200 . ?

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
C2 C1 C6 116.85(19) . . ?
C2 C1 C28 120.80(19) . . ?
C6 C1 C28 122.33(18) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 C1 123.51(19) . . ?
C3 C2 H2 118.2 . . ?
C2 C3 C4 117.17(19) . . ?
C2 C3 C7 120.91(19) . . ?
C4 C3 C7 121.90(19) . . ?
C3 C4 C5 122.0(2) . . ?
O4 C4 C3 121.56(19) . . ?
O4 C4 C5 116.47(19) . . ?
C4 C5 C37 120.5(2) . . ?
C6 C5 C4 117.95(19) . . ?
C6 C5 C37 121.51(19) . . ?
C1 C6 O6 121.04(19) . . ?
C5 C6 C1 122.52(19) . . ?
C5 C6 O6 116.42(18) . . ?
C3 C7 H7 106.6 . . ?
C3 C7 C31 112.34(17) . . ?
C8 C7 C3 111.22(16) . . ?
C8 C7 H7 106.6 . . ?
C8 C7 C31 113.02(17) . . ?
C31 C7 H7 106.6 . . ?
C9 C8 C7 122.16(19) . . ?
C9 C8 C13 117.20(18) . . ?
C13 C8 C7 120.63(19) . . ?
C8 C9 H9 118.3 . . ?
C8 C9 C10 123.3(2) . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C11 117.08(19) . . ?
C9 C10 C14 120.73(19) . . ?
C11 C10 C14 122.18(18) . . ?
C12 C11 C10 122.21(19) . . ?
O11 C11 C10 121.9(2) . . ?
O11 C11 C12 115.85(19) . . ?
C11 C12 C13 117.80(19) . . ?
C11 C12 C38 120.90(19) . . ?
C13 C12 C38 121.3(2) . . ?
C8 C13 C12 122.35(19) . . ?
O13 C13 C8 116.61(18) . . ?
O13 C13 C12 121.03(19) . . ?
C10 C14 H14 106.5 . . ?
C10 C14 C15 111.40(17) . . ?
C10 C14 C33 112.73(17) . . ?
C15 C14 H14 106.5 . . ?
C15 C14 C33 112.73(19) . . ?
C33 C14 H14 106.5 . . ?
C16 C15 C14 121.52(18) . . ?
C16 C15 C20 117.17(19) . . ?
C20 C15 C14 121.31(19) . . ?
C15 C16 H16 118.3 . . ?
C15 C16 C17 123.34(19) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C18 117.45(19) . . ?
C16 C17 C21 121.89(18) . . ?
C18 C17 C21 120.66(19) . . ?
C19 C18 C17 121.84(19) . . ?
O18 C18 C17 116.56(18) . . ?
O18 C18 C19 121.54(18) . . ?
C18 C19 C39 121.19(19) . . ?
C20 C19 C18 117.73(18) . . ?
C20 C19 C39 121.03(19) . . ?
C15 C20 C19 122.35(19) . . ?
O20 C20 C15 116.82(19) . . ?
O20 C20 C19 120.75(18) . . ?
C17 C21 H21 106.5 . . ?
C17 C21 C22 111.64(17) . . ?
C17 C21 C35 112.78(17) . . ?
C22 C21 H21 106.5 . . ?
C22 C21 C35 112.49(16) . . ?
C35 C21 H21 106.5 . . ?
C23 C22 C21 121.35(18) . . ?
C23 C22 C27 116.83(18) . . ?
C27 C22 C21 121.81(18) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 C22 123.30(19) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C25 117.32(18) . . ?
C23 C24 C28 121.96(18) . . ?
C25 C24 C28 120.72(18) . . ?
C26 C25 C24 121.97(18) . . ?
O25 C25 C24 116.76(18) . . ?
O25 C25 C26 121.24(18) . . ?
C25 C26 C27 118.12(19) . . ?
C25 C26 C40 122.82(18) . . ?
C27 C26 C40 119.05(18) . . ?
C22 C27 C26 122.36(18) . . ?
O27 C27 C22 123.00(18) . . ?
O27 C27 C26 114.63(18) . . ?
C1 C28 C24 110.70(16) . . ?
C1 C28 H28 106.4 . . ?
C1 C28 C29 113.04(17) . . ?
C24 C28 H28 106.4 . . ?
C24 C28 C29 113.30(17) . . ?
C29 C28 H28 106.4 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 112.3(2) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C31 H31A 109.1 . . ?
C7 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 C7 112.6(2) . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C33 H33A 109.0 . . ?
C14 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 C14 112.72(19) . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C35 H35A 109.1 . . ?
C21 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C21 112.54(18) . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C5 C37 H37A 109.5 . . ?
C5 C37 H37B 109.5 . . ?
C5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C38 H38A 109.5 . . ?
C12 C38 H38B 109.5 . . ?
C12 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C39 H39A 109.5 . . ?
C19 C39 H39B 109.5 . . ?
C19 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C40 H40A 109.5 . . ?
C26 C40 H40B 109.5 . . ?
C26 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4 O4 H4 109.5 . . ?
C6 O6 H6 109.5 . . ?
C27 O27 H27 109.5 . . ?
C11 O11 H11 109.5 . . ?
C13 O13 H13 117(2) . . ?
C18 O18 H18 109.5 . . ?
C20 O20 H20 109.5 . . ?
C25 O25 H25 110.0(19) . . ?
C3A C2A H2A 119.2 . . ?
N1A C2A H2A 119.2 . . ?
N1A C2A C3A 121.6(2) . . ?
C2A C3A H3A 120.3 . . ?
C2A C3A C4A 119.4(2) . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A C5A 118.2(2) . . ?
O2A C4A C3A 124.9(2) . . ?
O2A C4A C5A 116.9(2) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A C4A 119.8(2) . . ?
C6A C5A H5A 120.1 . . ?
C5A C6A H6A 119.5 . . ?
N1A C6A C5A 120.9(2) . . ?
N1A C6A H6A 119.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O2A C7A H7AA 109.5 . . ?
O2A C7A H7AB 109.5 . . ?
O2A C7A H7AC 109.5 . . ?
C2A N1A C6A 120.1(2) . . ?
C2A N1A O1A 120.0(2) . . ?
C6A N1A O1A 119.9(2) . . ?
C4A O2A C7A 118.46(19) . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
C2S O2S H2S 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
C1S O1S H1S 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
C3S O3S H3S 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
O4 H4 O13 0.82 1.93 2.746(2) 173.3 .
O6 H6 O25 0.82 1.96 2.781(2) 176.6 .
O27 H27 O18 0.82 1.99 2.767(2) 158.9 .
O11 H11 O20 0.82 2.00 2.811(2) 173.2 .
O20 H20 O6 0.82 1.95 2.746(2) 163.3 1_445
O25 H25 O1A 0.85(3) 1.84(3) 2.650(3) 158(3) 2_877

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 2.6(3) . . . . ?
C1 C2 C3 C7 -175.67(18) . . . . ?
C1 C28 C29 C30 -58.2(2) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C2 C1 C6 O6 179.85(17) . . . . ?
C2 C1 C28 C24 84.6(2) . . . . ?
C2 C1 C28 C29 -43.7(2) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C2 C3 C4 O4 179.62(18) . . . . ?
C2 C3 C7 C8 -85.7(2) . . . . ?
C2 C3 C7 C31 42.2(3) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C3 C4 C5 C37 -177.95(19) . . . . ?
C3 C7 C8 C9 88.7(2) . . . . ?
C3 C7 C8 C13 -92.1(2) . . . . ?
C3 C7 C31 C32 63.5(2) . . . . ?
C4 C3 C7 C8 96.1(2) . . . . ?
C4 C3 C7 C31 -136.0(2) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 O6 -179.28(17) . . . . ?
C6 C1 C2 C3 -2.3(3) . . . . ?
C6 C1 C28 C24 -97.2(2) . . . . ?
C6 C1 C28 C29 134.5(2) . . . . ?
C7 C3 C4 C5 176.38(18) . . . . ?
C7 C3 C4 O4 -2.1(3) . . . . ?
C7 C8 C9 C10 178.70(19) . . . . ?
C7 C8 C13 C12 -179.71(19) . . . . ?
C7 C8 C13 O13 1.0(3) . . . . ?
C8 C7 C31 C32 -169.69(19) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C8 C9 C10 C14 -177.24(19) . . . . ?
C9 C8 C13 C12 -0.5(3) . . . . ?
C9 C8 C13 O13 -179.74(18) . . . . ?
C9 C10 C11 C12 -2.1(3) . . . . ?
C9 C10 C11 O11 -179.98(19) . . . . ?
C9 C10 C14 C15 -88.3(2) . . . . ?
C9 C10 C14 C33 39.6(3) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C10 C11 C12 C38 -176.8(2) . . . . ?
C10 C14 C15 C16 83.9(2) . . . . ?
C10 C14 C15 C20 -96.3(2) . . . . ?
C10 C14 C33 C34 175.8(2) . . . . ?
C11 C10 C14 C15 92.8(2) . . . . ?
C11 C10 C14 C33 -139.3(2) . . . . ?
C11 C12 C13 C8 0.1(3) . . . . ?
C11 C12 C13 O13 179.35(18) . . . . ?
C13 C8 C9 C10 -0.5(3) . . . . ?
C14 C10 C11 C12 176.85(19) . . . . ?
C14 C10 C11 O11 -1.0(3) . . . . ?
C14 C15 C16 C17 177.69(19) . . . . ?
C14 C15 C20 C19 179.46(19) . . . . ?
C14 C15 C20 O20 2.7(3) . . . . ?
C15 C14 C33 C34 -57.0(3) . . . . ?
C15 C16 C17 C18 2.1(3) . . . . ?
C15 C16 C17 C21 -178.26(18) . . . . ?
C16 C15 C20 C19 -0.7(3) . . . . ?
C16 C15 C20 O20 -177.52(18) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C16 C17 C18 O18 178.05(18) . . . . ?
C16 C17 C21 C22 -83.4(2) . . . . ?
C16 C17 C21 C35 44.4(3) . . . . ?
C17 C18 C19 C20 -3.4(3) . . . . ?
C17 C18 C19 C39 174.2(2) . . . . ?
C17 C21 C22 C23 89.9(2) . . . . ?
C17 C21 C22 C27 -91.2(2) . . . . ?
C17 C21 C35 C36 58.5(3) . . . . ?
C18 C17 C21 C22 96.2(2) . . . . ?
C18 C17 C21 C35 -136.0(2) . . . . ?
C18 C19 C20 C15 3.4(3) . . . . ?
C18 C19 C20 O20 -179.96(18) . . . . ?
C20 C15 C16 C17 -2.1(3) . . . . ?
C21 C17 C18 C19 -178.89(18) . . . . ?
C21 C17 C18 O18 -1.6(3) . . . . ?
C21 C22 C23 C24 176.00(19) . . . . ?
C21 C22 C27 C26 -176.46(19) . . . . ?
C21 C22 C27 O27 2.5(3) . . . . ?
C22 C21 C35 C36 -174.1(2) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C22 C23 C24 C28 179.95(18) . . . . ?
C23 C22 C27 C26 2.5(3) . . . . ?
C23 C22 C27 O27 -178.57(18) . . . . ?
C23 C24 C25 C26 2.1(3) . . . . ?
C23 C24 C25 O25 179.94(18) . . . . ?
C23 C24 C28 C1 -87.5(2) . . . . ?
C23 C24 C28 C29 40.6(3) . . . . ?
C24 C25 C26 C27 -2.5(3) . . . . ?
C24 C25 C26 C40 178.2(2) . . . . ?
C24 C28 C29 C30 174.79(18) . . . . ?
C25 C24 C28 C1 91.6(2) . . . . ?
C25 C24 C28 C29 -140.2(2) . . . . ?
C25 C26 C27 C22 0.1(3) . . . . ?
C25 C26 C27 O27 -178.90(18) . . . . ?
C27 C22 C23 C24 -3.0(3) . . . . ?
C28 C1 C2 C3 176.04(18) . . . . ?
C28 C1 C6 C5 -177.10(18) . . . . ?
C28 C1 C6 O6 1.6(3) . . . . ?
C28 C24 C25 C26 -177.13(18) . . . . ?
C28 C24 C25 O25 0.7(3) . . . . ?
C31 C7 C8 C9 -38.7(3) . . . . ?
C31 C7 C8 C13 140.4(2) . . . . ?
C33 C14 C15 C16 -44.0(3) . . . . ?
C33 C14 C15 C20 135.8(2) . . . . ?
C35 C21 C22 C23 -38.1(3) . . . . ?
C35 C21 C22 C27 140.9(2) . . . . ?
C37 C5 C6 C1 178.29(19) . . . . ?
C37 C5 C6 O6 -0.4(3) . . . . ?
C38 C12 C13 C8 178.2(2) . . . . ?
C38 C12 C13 O13 -2.6(3) . . . . ?
C39 C19 C20 C15 -174.2(2) . . . . ?
C39 C19 C20 O20 2.5(3) . . . . ?
C40 C26 C27 C22 179.40(19) . . . . ?
C40 C26 C27 O27 0.4(3) . . . . ?
O4 C4 C5 C6 179.48(17) . . . . ?
O4 C4 C5 C37 0.6(3) . . . . ?
O11 C11 C12 C13 179.20(18) . . . . ?
O11 C11 C12 C38 1.1(3) . . . . ?
O18 C18 C19 C20 179.46(19) . . . . ?
O18 C18 C19 C39 -3.0(3) . . . . ?
O25 C25 C26 C27 179.74(18) . . . . ?
O25 C25 C26 C40 0.5(3) . . . . ?
C2A C3A C4A C5A -0.5(3) . . . . ?
C2A C3A C4A O2A 179.7(2) . . . . ?
C3A C2A N1A C6A 1.5(3) . . . . ?
C3A C2A N1A O1A -178.4(2) . . . . ?
C3A C4A C5A C6A 1.3(3) . . . . ?
C3A C4A O2A C7A -0.5(3) . . . . ?
C4A C5A C6A N1A -0.7(4) . . . . ?
C5A C4A O2A C7A 179.7(2) . . . . ?
C5A C6A N1A C2A -0.6(4) . . . . ?
C5A C6A N1A O1A 179.2(2) . . . . ?
N1A C2A C3A C4A -0.9(3) . . . . ?
O2A C4A C5A C6A -178.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_NMO_1
_database_code_depnum_ccdc_archive 'CCDC 1407242'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMN02_NMO_1               
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: Due to unresolved disorder
;
_vrf_PLAT098_NMO_1               
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -0.93 eA-3  
RESPONSE: Due to unresolved disorder
;
# end Validation Reply Form
_audit_creation_date             2015-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H48 O8, 2(C5 H11 N O2), 2(C H4 O)'
_chemical_formula_sum            'C52 H78 N2 O14'
_chemical_formula_weight         955.16
_chemical_melting_point          ?
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 0.0000 0.0000 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.672(3)
_cell_length_b                   24.549(5)
_cell_length_c                   16.932(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.57(3)
_cell_angle_gamma                90
_cell_volume                     5120.1(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    170
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0868 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.8288.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.1190
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            62678
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.653
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5957
_reflns_number_total             9271
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         9271
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1208P)²+1.9749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2168
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H2S-O2S
 0.82 with sigma of 0.02
 C2S-O2S
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C2B(H2BA,
 H2BB), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C2A(H2AA,H2AB),
 C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C16(H16), C23(H23)
4.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C1B(H1BA,H1BB,H1BC), C1A(H1AA,H1AB,H1AC), C1S(H1SA,H1SB,H1SC),
 C2S(H2SA,H2SB,H2SC)
4.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O6(H6), O8(H8), O11(H11), O13(H13), O18(H18), O20(H20), O27(H27),
 O1S(H1S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8060(3) 0.35395(13) 0.3665(2) 0.0194(7) Uani 1 1 d . . . . .
C2 C 0.8089(3) 0.40950(13) 0.35140(19) 0.0205(7) Uani 1 1 d . . . . .
H2 H 0.7723 0.4331 0.3787 0.025 Uiso 1 1 calc R . . . .
C3 C 0.8648(2) 0.43132(13) 0.2968(2) 0.0211(7) Uani 1 1 d . . . . .
C4 C 0.9184(3) 0.39530(14) 0.2564(2) 0.0252(8) Uani 1 1 d . . . . .
C5 C 0.9189(3) 0.33905(14) 0.2692(2) 0.0230(8) Uani 1 1 d . . . . .
C6 C 0.8605(3) 0.31899(13) 0.3239(2) 0.0225(8) Uani 1 1 d . . . . .
C7 C 0.8690(3) 0.49274(13) 0.2828(2) 0.0220(7) Uani 1 1 d . . . . .
H7 H 0.9258 0.4984 0.2532 0.026 Uiso 1 1 calc R . . . .
C8 C 0.7644(3) 0.51397(13) 0.2277(2) 0.0204(7) Uani 1 1 d . . . . .
C9 C 0.6787(3) 0.53368(12) 0.2582(2) 0.0191(7) Uani 1 1 d . . . . .
H9 H 0.6841 0.5314 0.3138 0.023 Uiso 1 1 calc R . . . .
C10 C 0.5854(2) 0.55670(12) 0.20934(19) 0.0182(7) Uani 1 1 d . . . . .
C11 C 0.5793(3) 0.55971(12) 0.12608(19) 0.0190(7) Uani 1 1 d . . . . .
C12 C 0.6606(3) 0.53846(13) 0.09135(19) 0.0204(7) Uani 1 1 d . . . . .
C13 C 0.7521(3) 0.51556(13) 0.1436(2) 0.0210(7) Uani 1 1 d . . . . .
C14 C 0.4908(3) 0.57622(13) 0.24406(19) 0.0190(7) Uani 1 1 d . . . . .
H14 H 0.4549 0.6054 0.2082 0.023 Uiso 1 1 calc R . . . .
C15 C 0.4065(3) 0.53103(13) 0.23951(19) 0.0195(7) Uani 1 1 d . . . . .
C16 C 0.4208(3) 0.49077(12) 0.29906(19) 0.0189(7) Uani 1 1 d . . . . .
H16 H 0.4837 0.4916 0.3404 0.023 Uiso 1 1 calc R . . . .
C17 C 0.3465(3) 0.44976(13) 0.29995(19) 0.0183(7) Uani 1 1 d . . . . .
C18 C 0.2549(3) 0.44803(13) 0.2351(2) 0.0209(7) Uani 1 1 d . . . . .
C19 C 0.2345(3) 0.48714(13) 0.1738(2) 0.0216(7) Uani 1 1 d . . . . .
C20 C 0.3114(3) 0.52860(12) 0.17733(19) 0.0184(7) Uani 1 1 d . . . . .
C21 C 0.3616(3) 0.40939(13) 0.37059(19) 0.0200(7) Uani 1 1 d . . . . .
H21 H 0.2908 0.3923 0.3672 0.024 Uiso 1 1 calc R . . . .
C22 C 0.4399(3) 0.36388(12) 0.36211(19) 0.0180(7) Uani 1 1 d . . . . .
C23 C 0.5511(3) 0.36667(13) 0.39575(19) 0.0197(7) Uani 1 1 d . . . . .
H23 H 0.5781 0.3979 0.4247 0.024 Uiso 1 1 calc R . . . .
C24 C 0.6241(3) 0.32612(13) 0.38894(19) 0.0188(7) Uani 1 1 d . . . . .
C25 C 0.5815(3) 0.27949(13) 0.3450(2) 0.0233(8) Uani 1 1 d . . . . .
C26 C 0.4696(3) 0.27346(13) 0.3116(2) 0.0253(8) Uani 1 1 d . . . . .
C27 C 0.4017(3) 0.31661(13) 0.3187(2) 0.0224(7) Uani 1 1 d . . . . .
C28 C 0.7453(3) 0.33083(13) 0.42710(19) 0.0206(7) Uani 1 1 d . . . . .
H28 H 0.7718 0.2935 0.4387 0.025 Uiso 1 1 calc R . . . .
C29 C 0.7720(3) 0.36097(14) 0.5086(2) 0.0255(8) Uani 1 1 d . . . . .
H29A H 0.7641 0.3999 0.4990 0.031 Uiso 1 1 calc R . . . .
H29B H 0.7212 0.3501 0.5404 0.031 Uiso 1 1 calc R . . . .
C30 C 0.8878(3) 0.34867(17) 0.5563(2) 0.0430(10) Uani 1 1 d . . . . .
H30A H 0.9384 0.3610 0.5260 0.065 Uiso 1 1 calc GR . . . .
H30B H 0.8961 0.3101 0.5652 0.065 Uiso 1 1 calc GR . . . .
H30C H 0.9015 0.3671 0.6077 0.065 Uiso 1 1 calc GR . . . .
C31 C 0.9056(3) 0.52453(14) 0.3631(2) 0.0279(8) Uani 1 1 d . . . . .
H31A H 0.8985 0.5633 0.3523 0.034 Uiso 1 1 calc R . . . .
H31B H 0.8595 0.5151 0.3994 0.034 Uiso 1 1 calc R . . . .
C32 C 1.0232(3) 0.51100(17) 0.4034(3) 0.0426(10) Uani 1 1 d . . . . .
H32A H 1.0687 0.5204 0.3675 0.064 Uiso 1 1 calc GR . . . .
H32B H 1.0296 0.4727 0.4152 0.064 Uiso 1 1 calc GR . . . .
H32C H 1.0453 0.5313 0.4530 0.064 Uiso 1 1 calc GR . . . .
C33 C 0.5261(3) 0.60092(14) 0.3288(2) 0.0238(8) Uani 1 1 d . . . . .
H33A H 0.5531 0.5722 0.3677 0.029 Uiso 1 1 calc R . . . .
H33B H 0.5849 0.6264 0.3300 0.029 Uiso 1 1 calc R . . . .
C34 C 0.4333(3) 0.63024(15) 0.3537(2) 0.0353(9) Uani 1 1 d . . . . .
H34A H 0.4058 0.6584 0.3150 0.053 Uiso 1 1 calc GR . . . .
H34B H 0.4592 0.6461 0.4065 0.053 Uiso 1 1 calc GR . . . .
H34C H 0.3764 0.6047 0.3552 0.053 Uiso 1 1 calc GR . . . .
C35 C 0.3935(3) 0.43737(13) 0.4536(2) 0.0231(8) Uani 1 1 d . . . . .
H35A H 0.4041 0.4098 0.4958 0.028 Uiso 1 1 calc R . . . .
H35B H 0.4621 0.4561 0.4582 0.028 Uiso 1 1 calc R . . . .
C36 C 0.3097(3) 0.47806(16) 0.4680(2) 0.0363(9) Uani 1 1 d . . . . .
H36A H 0.2997 0.5059 0.4271 0.054 Uiso 1 1 calc GR . . . .
H36B H 0.3345 0.4943 0.5207 0.054 Uiso 1 1 calc GR . . . .
H36C H 0.2421 0.4597 0.4652 0.054 Uiso 1 1 calc GR . . . .
C37 C 0.9786(3) 0.30078(15) 0.2251(2) 0.0318(9) Uani 1 1 d . . . . .
H37A H 1.0426 0.2874 0.2623 0.048 Uiso 1 1 calc GR . . . .
H37B H 0.9989 0.3199 0.1814 0.048 Uiso 1 1 calc GR . . . .
H37C H 0.9322 0.2707 0.2036 0.048 Uiso 1 1 calc GR . . . .
C38 C 0.6497(3) 0.53937(15) 0.0009(2) 0.0260(8) Uani 1 1 d . . . . .
H38A H 0.6684 0.5749 -0.0152 0.039 Uiso 1 1 calc GR . . . .
H38B H 0.5762 0.5310 -0.0264 0.039 Uiso 1 1 calc GR . . . .
H38C H 0.6977 0.5128 -0.0133 0.039 Uiso 1 1 calc GR . . . .
C39 C 0.1337(3) 0.48472(15) 0.1054(2) 0.0279(8) Uani 1 1 d . . . . .
H39A H 0.0728 0.4983 0.1241 0.042 Uiso 1 1 calc GR . . . .
H39B H 0.1201 0.4477 0.0877 0.042 Uiso 1 1 calc GR . . . .
H39C H 0.1441 0.5066 0.0608 0.042 Uiso 1 1 calc GR . . . .
C40 C 0.4267(3) 0.22009(15) 0.2722(3) 0.0400(10) Uani 1 1 d . . . . .
H40A H 0.3544 0.2142 0.2787 0.060 Uiso 1 1 calc GR . . . .
H40B H 0.4728 0.1908 0.2975 0.060 Uiso 1 1 calc GR . . . .
H40C H 0.4258 0.2213 0.2154 0.060 Uiso 1 1 calc GR . . . .
O4 O 0.96447(19) 0.41631(10) 0.19539(15) 0.0310(6) Uani 1 1 d . . . . .
H4 H 1.0296 0.4093 0.2060 0.047 Uiso 1 1 calc GR . . . .
O6 O 0.85110(19) 0.26393(9) 0.33287(16) 0.0292(6) Uani 1 1 d . . . . .
H6 H 0.9116 0.2506 0.3494 0.044 Uiso 1 1 calc GR . . . .
O8 O 0.64537(19) 0.23632(9) 0.33305(16) 0.0310(6) Uani 1 1 d . . . . .
H8 H 0.7083 0.2466 0.3389 0.046 Uiso 1 1 calc GR . . . .
O11 O 0.48703(18) 0.58264(10) 0.07793(14) 0.0259(6) Uani 1 1 d . . . . .
H11 H 0.5035 0.6009 0.0421 0.039 Uiso 1 1 calc GR . . . .
O13 O 0.83017(19) 0.49606(10) 0.10635(14) 0.0277(6) Uani 1 1 d . . . . .
H13 H 0.8712 0.4756 0.1375 0.041 Uiso 1 1 calc GR . . . .
O18 O 0.17933(18) 0.40624(9) 0.22868(15) 0.0288(6) Uani 1 1 d . . . . .
H18 H 0.2108 0.3776 0.2440 0.043 Uiso 1 1 calc GR . . . .
O20 O 0.29015(18) 0.56714(9) 0.11666(14) 0.0246(5) Uani 1 1 d . . . . .
H20 H 0.3473 0.5772 0.1067 0.037 Uiso 1 1 calc GR . . . .
O27 O 0.29084(18) 0.31391(9) 0.28519(15) 0.0279(6) Uani 1 1 d . . . . .
H27 H 0.2794 0.2943 0.2449 0.042 Uiso 1 1 calc GR . . . .
C1B C 1.0172(4) 0.16622(19) 0.5095(3) 0.0503(12) Uani 1 1 d . . . . .
H1BA H 1.0855 0.1801 0.5398 0.075 Uiso 1 1 calc GR . . . .
H1BB H 1.0078 0.1296 0.5264 0.075 Uiso 1 1 calc GR . . . .
H1BC H 0.9594 0.1886 0.5191 0.075 Uiso 1 1 calc GR . . . .
C2B C 0.9132(3) 0.14090(16) 0.3739(3) 0.0427(10) Uani 1 1 d . . . . .
H2BA H 0.9058 0.1049 0.3956 0.051 Uiso 1 1 calc R . . . .
H2BB H 0.8515 0.1625 0.3798 0.051 Uiso 1 1 calc R . . . .
C3B C 0.9132(5) 0.1363(2) 0.2859(3) 0.0638(15) Uani 1 1 d . . . . .
H3BA H 0.8474 0.1180 0.2575 0.077 Uiso 1 1 calc R . . . .
H3BB H 0.9132 0.1725 0.2630 0.077 Uiso 1 1 calc R . . . .
C4B C 1.1015(5) 0.1342(2) 0.3151(3) 0.0719(17) Uani 1 1 d . . . . .
H4BA H 1.1017 0.1711 0.2947 0.086 Uiso 1 1 calc R . . . .
H4BB H 1.1639 0.1152 0.3043 0.086 Uiso 1 1 calc R . . . .
C5B C 1.1105(4) 0.13569(17) 0.4056(3) 0.0496(12) Uani 1 1 d . . . . .
H5BA H 1.1108 0.0989 0.4265 0.059 Uiso 1 1 calc R . . . .
H5BB H 1.1777 0.1533 0.4327 0.059 Uiso 1 1 calc R . . . .
N1B N 1.0155(3) 0.16672(11) 0.42148(19) 0.0333(8) Uani 1 1 d . . . . .
O1B O 1.0250(2) 0.22057(9) 0.39734(17) 0.0389(7) Uani 1 1 d . . . . .
O2B O 1.0044(4) 0.10717(15) 0.2739(2) 0.0809(12) Uani 1 1 d . . . . .
C1A C 0.5472(4) 0.38926(19) 0.1742(2) 0.0543(13) Uani 1 1 d . . . . .
H1AA H 0.5302 0.4257 0.1548 0.081 Uiso 1 1 calc GR . . . .
H1AB H 0.6031 0.3903 0.2235 0.081 Uiso 1 1 calc GR . . . .
H1AC H 0.4834 0.3724 0.1846 0.081 Uiso 1 1 calc GR . . . .
C2A C 0.6817(3) 0.38439(15) 0.0910(2) 0.0376(10) Uani 1 1 d . . . . .
H2AA H 0.6600 0.4196 0.0664 0.045 Uiso 1 1 calc R . . . .
H2AB H 0.7375 0.3904 0.1403 0.045 Uiso 1 1 calc R . . . .
C3A C 0.7266(3) 0.35007(17) 0.0334(3) 0.0449(11) Uani 1 1 d . . . . .
H3AA H 0.6716 0.3451 -0.0166 0.054 Uiso 1 1 calc R . . . .
H3AB H 0.7880 0.3686 0.0203 0.054 Uiso 1 1 calc R . . . .
C4A C 0.6703(4) 0.27069(16) 0.0844(3) 0.0440(11) Uani 1 1 d . . . . .
H4AA H 0.6930 0.2350 0.1066 0.053 Uiso 1 1 calc R . . . .
H4AB H 0.6161 0.2655 0.0340 0.053 Uiso 1 1 calc R . . . .
C5A C 0.6202(3) 0.30174(16) 0.1438(2) 0.0383(10) Uani 1 1 d . . . . .
H5AA H 0.5578 0.2819 0.1527 0.046 Uiso 1 1 calc R . . . .
H5AB H 0.6726 0.3049 0.1955 0.046 Uiso 1 1 calc R . . . .
N1A N 0.5858(2) 0.35722(12) 0.11182(17) 0.0293(7) Uani 1 1 d . . . . .
O1A O 0.50229(19) 0.35296(10) 0.04201(14) 0.0300(6) Uani 1 1 d . . . . .
O2A O 0.7604(2) 0.29822(12) 0.06802(18) 0.0486(8) Uani 1 1 d . . . . .
C1S C 0.3423(6) 0.2490(3) -0.0225(4) 0.106(2) Uani 1 1 d . U . . .
H1SA H 0.2729 0.2433 -0.0591 0.159 Uiso 1 1 calc GR . . . .
H1SB H 0.3665 0.2157 0.0056 0.159 Uiso 1 1 calc GR . . . .
H1SC H 0.3939 0.2603 -0.0528 0.159 Uiso 1 1 calc GR . . . .
O1S O 0.3330(3) 0.29074(16) 0.0355(2) 0.0727(11) Uani 1 1 d . . . . .
H1S H 0.3836 0.3122 0.0401 0.109 Uiso 1 1 calc GR . . . .
C2S C 0.1597(10) 0.2233(4) 0.1275(8) 0.208(5) Uani 1 1 d D U . . .
H2SA H 0.1853 0.2012 0.0889 0.312 Uiso 1 1 calc GR . . A .
H2SB H 0.0854 0.2332 0.1053 0.312 Uiso 1 1 calc GR . . A .
H2SC H 0.1650 0.2030 0.1767 0.312 Uiso 1 1 calc GR . . A .
O2S O 0.2188(3) 0.26724(13) 0.14300(19) 0.0475(8) Uani 1 1 d D . . B 1
H2S H 0.257(5) 0.279(3) 0.112(4) 0.13(3) Uiso 1 1 d D . . C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
C1 C2 1.389(4) . ?
C1 C6 1.403(5) . ?
C1 C28 1.529(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(5) . ?
C3 C4 1.389(5) . ?
C3 C7 1.529(5) . ?
C4 C5 1.398(5) . ?
C4 O4 1.399(4) . ?
C5 C6 1.403(5) . ?
C5 C37 1.509(5) . ?
C6 O6 1.369(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.523(4) . ?
C7 C31 1.541(5) . ?
C8 C9 1.395(5) . ?
C8 C13 1.395(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(4) . ?
C10 C11 1.396(5) . ?
C10 C14 1.530(4) . ?
C11 C12 1.401(5) . ?
C11 O11 1.379(4) . ?
C12 C13 1.401(5) . ?
C12 C38 1.505(5) . ?
C13 O13 1.378(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.529(4) . ?
C14 C33 1.525(5) . ?
C15 C16 1.393(4) . ?
C15 C20 1.403(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(5) . ?
C17 C18 1.398(5) . ?
C17 C21 1.530(4) . ?
C18 C19 1.393(5) . ?
C18 O18 1.390(4) . ?
C19 C20 1.401(5) . ?
C19 C39 1.511(5) . ?
C20 O20 1.376(4) . ?
C21 H21 0.9800 . ?
C21 C22 1.524(4) . ?
C21 C35 1.531(5) . ?
C22 C23 1.392(5) . ?
C22 C27 1.398(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(5) . ?
C24 C25 1.402(5) . ?
C24 C28 1.524(5) . ?
C25 C26 1.406(5) . ?
C25 O8 1.377(4) . ?
C26 C27 1.387(5) . ?
C26 C40 1.512(5) . ?
C27 O27 1.388(4) . ?
C28 H28 0.9800 . ?
C28 C29 1.532(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.529(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.523(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.519(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.518(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O4 H4 0.8200 . ?
O6 H6 0.8200 . ?
O8 H8 0.8200 . ?
O11 H11 0.8200 . ?
O13 H13 0.8200 . ?
O18 H18 0.8200 . ?
O20 H20 0.8200 . ?
O27 H27 0.8200 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1B N1B 1.485(5) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C3B 1.494(6) . ?
C2B N1B 1.496(5) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B O2B 1.414(6) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C4B C5B 1.510(7) . ?
C4B O2B 1.428(7) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B N1B 1.502(5) . ?
N1B O1B 1.397(4) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A N1A 1.489(5) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.498(6) . ?
C2A N1A 1.499(5) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A O2A 1.424(5) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.515(6) . ?
C4A O2A 1.410(5) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A N1A 1.493(5) . ?
N1A O1A 1.393(4) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C1S O1S 1.443(6) . ?
O1S H1S 0.8200 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C2S O2S 1.306(7) . ?
O2S H2S 0.84(2) . ?

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
C2 C1 C6 117.9(3) . . ?
C2 C1 C28 121.8(3) . . ?
C6 C1 C28 120.3(3) . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.6(3) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 C7 121.5(3) . . ?
C4 C3 C2 117.7(3) . . ?
C4 C3 C7 120.9(3) . . ?
C3 C4 C5 122.5(3) . . ?
C3 C4 O4 117.8(3) . . ?
C5 C4 O4 119.4(3) . . ?
C4 C5 C6 117.7(3) . . ?
C4 C5 C37 121.6(3) . . ?
C6 C5 C37 120.7(3) . . ?
C1 C6 C5 121.6(3) . . ?
O6 C6 C1 118.7(3) . . ?
O6 C6 C5 119.5(3) . . ?
C3 C7 H7 106.0 . . ?
C3 C7 C31 112.1(3) . . ?
C8 C7 C3 112.1(3) . . ?
C8 C7 H7 106.0 . . ?
C8 C7 C31 114.0(3) . . ?
C31 C7 H7 106.0 . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 C13 117.2(3) . . ?
C13 C8 C7 120.6(3) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.2(3) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 117.3(3) . . ?
C9 C10 C14 122.1(3) . . ?
C11 C10 C14 120.6(3) . . ?
C10 C11 C12 122.1(3) . . ?
O11 C11 C10 117.2(3) . . ?
O11 C11 C12 120.6(3) . . ?
C11 C12 C38 121.4(3) . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 C38 120.8(3) . . ?
C8 C13 C12 122.2(3) . . ?
O13 C13 C8 122.4(3) . . ?
O13 C13 C12 115.3(3) . . ?
C10 C14 H14 106.4 . . ?
C15 C14 C10 110.7(3) . . ?
C15 C14 H14 106.4 . . ?
C33 C14 C10 113.8(3) . . ?
C33 C14 H14 106.4 . . ?
C33 C14 C15 112.5(3) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 C20 117.1(3) . . ?
C20 C15 C14 122.4(3) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 C15 123.5(3) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C18 117.1(3) . . ?
C16 C17 C21 121.3(3) . . ?
C18 C17 C21 121.5(3) . . ?
C19 C18 C17 122.6(3) . . ?
O18 C18 C17 120.9(3) . . ?
O18 C18 C19 116.5(3) . . ?
C18 C19 C20 117.6(3) . . ?
C18 C19 C39 121.4(3) . . ?
C20 C19 C39 121.1(3) . . ?
C19 C20 C15 122.0(3) . . ?
O20 C20 C15 121.0(3) . . ?
O20 C20 C19 117.1(3) . . ?
C17 C21 H21 106.7 . . ?
C17 C21 C35 112.6(3) . . ?
C22 C21 C17 111.5(3) . . ?
C22 C21 H21 106.7 . . ?
C22 C21 C35 112.2(3) . . ?
C35 C21 H21 106.7 . . ?
C23 C22 C21 123.0(3) . . ?
C23 C22 C27 116.6(3) . . ?
C27 C22 C21 120.4(3) . . ?
C22 C23 H23 117.9 . . ?
C24 C23 C22 124.3(3) . . ?
C24 C23 H23 117.9 . . ?
C23 C24 C25 116.8(3) . . ?
C23 C24 C28 122.5(3) . . ?
C25 C24 C28 120.7(3) . . ?
C24 C25 C26 121.7(3) . . ?
O8 C25 C24 122.7(3) . . ?
O8 C25 C26 115.6(3) . . ?
C25 C26 C40 119.5(3) . . ?
C27 C26 C25 118.2(3) . . ?
C27 C26 C40 122.3(3) . . ?
C26 C27 C22 122.3(3) . . ?
C26 C27 O27 121.1(3) . . ?
O27 C27 C22 116.6(3) . . ?
C1 C28 H28 106.2 . . ?
C1 C28 C29 112.6(3) . . ?
C24 C28 C1 111.0(3) . . ?
C24 C28 H28 106.2 . . ?
C24 C28 C29 114.0(3) . . ?
C29 C28 H28 106.2 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.3(3) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C31 H31A 109.6 . . ?
C7 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 C7 110.2(3) . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C33 H33A 109.2 . . ?
C14 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C14 112.0(3) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C35 H35A 108.9 . . ?
C21 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C21 113.5(3) . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C5 C37 H37A 109.5 . . ?
C5 C37 H37B 109.5 . . ?
C5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C38 H38A 109.5 . . ?
C12 C38 H38B 109.5 . . ?
C12 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C39 H39A 109.5 . . ?
C19 C39 H39B 109.5 . . ?
C19 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C40 H40A 109.5 . . ?
C26 C40 H40B 109.5 . . ?
C26 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4 O4 H4 109.5 . . ?
C6 O6 H6 109.5 . . ?
C25 O8 H8 109.5 . . ?
C11 O11 H11 109.5 . . ?
C13 O13 H13 109.5 . . ?
C18 O18 H18 109.5 . . ?
C20 O20 H20 109.5 . . ?
C27 O27 H27 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N1B C1B H1BA 109.5 . . ?
N1B C1B H1BB 109.5 . . ?
N1B C1B H1BC 109.5 . . ?
H2BA C2B H2BB 108.0 . . ?
C3B C2B H2BA 109.3 . . ?
C3B C2B H2BB 109.3 . . ?
C3B C2B N1B 111.5(4) . . ?
N1B C2B H2BA 109.3 . . ?
N1B C2B H2BB 109.3 . . ?
C2B C3B H3BA 109.3 . . ?
C2B C3B H3BB 109.3 . . ?
H3BA C3B H3BB 107.9 . . ?
O2B C3B C2B 111.8(4) . . ?
O2B C3B H3BA 109.3 . . ?
O2B C3B H3BB 109.3 . . ?
H4BA C4B H4BB 108.0 . . ?
C5B C4B H4BA 109.4 . . ?
C5B C4B H4BB 109.4 . . ?
O2B C4B H4BA 109.4 . . ?
O2B C4B H4BB 109.4 . . ?
O2B C4B C5B 111.0(5) . . ?
C4B C5B H5BA 109.9 . . ?
C4B C5B H5BB 109.9 . . ?
H5BA C5B H5BB 108.3 . . ?
N1B C5B C4B 108.8(4) . . ?
N1B C5B H5BA 109.9 . . ?
N1B C5B H5BB 109.9 . . ?
C1B N1B C2B 110.1(3) . . ?
C1B N1B C5B 110.6(3) . . ?
C2B N1B C5B 108.5(3) . . ?
O1B N1B C1B 108.6(3) . . ?
O1B N1B C2B 111.5(3) . . ?
O1B N1B C5B 107.4(3) . . ?
C3B O2B C4B 109.6(4) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N1A C1A H1AA 109.5 . . ?
N1A C1A H1AB 109.5 . . ?
N1A C1A H1AC 109.5 . . ?
H2AA C2A H2AB 108.1 . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
C3A C2A N1A 110.8(3) . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
C2A C3A H3AA 109.4 . . ?
C2A C3A H3AB 109.4 . . ?
H3AA C3A H3AB 108.0 . . ?
O2A C3A C2A 111.0(3) . . ?
O2A C3A H3AA 109.4 . . ?
O2A C3A H3AB 109.4 . . ?
H4AA C4A H4AB 107.9 . . ?
C5A C4A H4AA 109.2 . . ?
C5A C4A H4AB 109.2 . . ?
O2A C4A H4AA 109.2 . . ?
O2A C4A H4AB 109.2 . . ?
O2A C4A C5A 112.0(3) . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 108.1 . . ?
N1A C5A C4A 110.5(3) . . ?
N1A C5A H5AA 109.5 . . ?
N1A C5A H5AB 109.5 . . ?
C1A N1A C2A 110.6(3) . . ?
C1A N1A C5A 109.9(3) . . ?
C5A N1A C2A 107.9(3) . . ?
O1A N1A C1A 109.4(3) . . ?
O1A N1A C2A 109.3(3) . . ?
O1A N1A C5A 109.8(3) . . ?
C4A O2A C3A 109.3(3) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
C1S O1S H1S 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
C2S O2S H2S 122(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.5(5) . . . . ?
C1 C2 C3 C7 -178.5(3) . . . . ?
C1 C28 C29 C30 -70.8(4) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
C2 C1 C6 O6 -174.7(3) . . . . ?
C2 C1 C28 C24 80.9(4) . . . . ?
C2 C1 C28 C29 -48.3(4) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C2 C3 C4 O4 173.2(3) . . . . ?
C2 C3 C7 C8 -78.1(4) . . . . ?
C2 C3 C7 C31 51.5(4) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C3 C4 C5 C37 -179.4(3) . . . . ?
C3 C7 C8 C9 91.9(4) . . . . ?
C3 C7 C8 C13 -89.6(4) . . . . ?
C3 C7 C31 C32 66.3(4) . . . . ?
C4 C3 C7 C8 102.9(4) . . . . ?
C4 C3 C7 C31 -127.4(3) . . . . ?
C4 C5 C6 C1 -2.0(5) . . . . ?
C4 C5 C6 O6 174.3(3) . . . . ?
C6 C1 C2 C3 -0.9(5) . . . . ?
C6 C1 C28 C24 -98.8(3) . . . . ?
C6 C1 C28 C29 132.0(3) . . . . ?
C7 C3 C4 C5 178.2(3) . . . . ?
C7 C3 C4 O4 -7.7(5) . . . . ?
C7 C8 C9 C10 175.5(3) . . . . ?
C7 C8 C13 C12 -175.2(3) . . . . ?
C7 C8 C13 O13 3.0(5) . . . . ?
C8 C7 C31 C32 -165.0(3) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C8 C9 C10 C14 177.8(3) . . . . ?
C9 C8 C13 C12 3.3(5) . . . . ?
C9 C8 C13 O13 -178.4(3) . . . . ?
C9 C10 C11 C12 2.8(5) . . . . ?
C9 C10 C11 O11 -179.8(3) . . . . ?
C9 C10 C14 C15 -92.4(3) . . . . ?
C9 C10 C14 C33 35.5(4) . . . . ?
C10 C11 C12 C13 -2.5(5) . . . . ?
C10 C11 C12 C38 176.7(3) . . . . ?
C10 C14 C15 C16 82.6(4) . . . . ?
C10 C14 C15 C20 -98.8(3) . . . . ?
C10 C14 C33 C34 168.0(3) . . . . ?
C11 C10 C14 C15 85.3(3) . . . . ?
C11 C10 C14 C33 -146.8(3) . . . . ?
C11 C12 C13 C8 -0.7(5) . . . . ?
C11 C12 C13 O13 -179.0(3) . . . . ?
C13 C8 C9 C10 -3.0(5) . . . . ?
C14 C10 C11 C12 -175.0(3) . . . . ?
C14 C10 C11 O11 2.4(4) . . . . ?
C14 C15 C16 C17 178.1(3) . . . . ?
C14 C15 C20 C19 -179.8(3) . . . . ?
C14 C15 C20 O20 0.5(5) . . . . ?
C15 C14 C33 C34 -65.0(4) . . . . ?
C15 C16 C17 C18 2.8(5) . . . . ?
C15 C16 C17 C21 -174.8(3) . . . . ?
C16 C15 C20 C19 -1.1(5) . . . . ?
C16 C15 C20 O20 179.1(3) . . . . ?
C16 C17 C18 C19 -3.4(5) . . . . ?
C16 C17 C18 O18 176.2(3) . . . . ?
C16 C17 C21 C22 -81.5(4) . . . . ?
C16 C17 C21 C35 45.7(4) . . . . ?
C17 C18 C19 C20 1.8(5) . . . . ?
C17 C18 C19 C39 -178.8(3) . . . . ?
C17 C21 C22 C23 91.3(4) . . . . ?
C17 C21 C22 C27 -88.4(4) . . . . ?
C17 C21 C35 C36 60.4(4) . . . . ?
C18 C17 C21 C22 101.0(3) . . . . ?
C18 C17 C21 C35 -131.8(3) . . . . ?
C18 C19 C20 C15 0.5(5) . . . . ?
C18 C19 C20 O20 -179.7(3) . . . . ?
C20 C15 C16 C17 -0.6(5) . . . . ?
C21 C17 C18 C19 174.2(3) . . . . ?
C21 C17 C18 O18 -6.3(5) . . . . ?
C21 C22 C23 C24 -179.9(3) . . . . ?
C21 C22 C27 C26 -177.9(3) . . . . ?
C21 C22 C27 O27 -0.3(4) . . . . ?
C22 C21 C35 C36 -172.8(3) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C22 C23 C24 C28 -179.7(3) . . . . ?
C23 C22 C27 C26 2.4(5) . . . . ?
C23 C22 C27 O27 -180.0(3) . . . . ?
C23 C24 C25 C26 -1.9(5) . . . . ?
C23 C24 C25 O8 179.4(3) . . . . ?
C23 C24 C28 C1 -93.5(4) . . . . ?
C23 C24 C28 C29 35.1(4) . . . . ?
C24 C25 C26 C27 4.0(5) . . . . ?
C24 C25 C26 C40 -173.8(3) . . . . ?
C24 C28 C29 C30 161.5(3) . . . . ?
C25 C24 C28 C1 86.8(4) . . . . ?
C25 C24 C28 C29 -144.6(3) . . . . ?
C25 C26 C27 C22 -4.2(5) . . . . ?
C25 C26 C27 O27 178.3(3) . . . . ?
C27 C22 C23 C24 -0.2(5) . . . . ?
C28 C1 C2 C3 179.4(3) . . . . ?
C28 C1 C6 C5 -178.6(3) . . . . ?
C28 C1 C6 O6 5.0(5) . . . . ?
C28 C24 C25 C26 177.8(3) . . . . ?
C28 C24 C25 O8 -0.8(5) . . . . ?
C31 C7 C8 C9 -36.8(4) . . . . ?
C31 C7 C8 C13 141.7(3) . . . . ?
C33 C14 C15 C16 -46.0(4) . . . . ?
C33 C14 C15 C20 132.6(3) . . . . ?
C35 C21 C22 C23 -36.1(4) . . . . ?
C35 C21 C22 C27 144.2(3) . . . . ?
C37 C5 C6 C1 178.9(3) . . . . ?
C37 C5 C6 O6 -4.7(5) . . . . ?
C38 C12 C13 C8 -179.9(3) . . . . ?
C38 C12 C13 O13 1.8(4) . . . . ?
C39 C19 C20 C15 -178.8(3) . . . . ?
C39 C19 C20 O20 1.0(5) . . . . ?
C40 C26 C27 C22 173.5(3) . . . . ?
C40 C26 C27 O27 -4.0(5) . . . . ?
O4 C4 C5 C6 -172.4(3) . . . . ?
O4 C4 C5 C37 6.7(5) . . . . ?
O8 C25 C26 C27 -177.3(3) . . . . ?
O8 C25 C26 C40 4.9(5) . . . . ?
O11 C11 C12 C13 -179.8(3) . . . . ?
O11 C11 C12 C38 -0.6(5) . . . . ?
O18 C18 C19 C20 -177.8(3) . . . . ?
O18 C18 C19 C39 1.6(5) . . . . ?
C2B C3B O2B C4B -59.4(5) . . . . ?
C3B C2B N1B C1B -175.0(3) . . . . ?
C3B C2B N1B C5B -53.8(4) . . . . ?
C3B C2B N1B O1B 64.4(4) . . . . ?
C4B C5B N1B C1B 176.4(4) . . . . ?
C4B C5B N1B C2B 55.5(5) . . . . ?
C4B C5B N1B O1B -65.2(4) . . . . ?
C5B C4B O2B C3B 62.3(5) . . . . ?
N1B C2B C3B O2B 56.3(5) . . . . ?
O2B C4B C5B N1B -61.0(5) . . . . ?
C2A C3A O2A C4A 61.1(4) . . . . ?
C3A C2A N1A C1A 175.3(3) . . . . ?
C3A C2A N1A C5A 55.0(4) . . . . ?
C3A C2A N1A O1A -64.3(4) . . . . ?
C4A C5A N1A C1A -174.2(4) . . . . ?
C4A C5A N1A C2A -53.6(4) . . . . ?
C4A C5A N1A O1A 65.4(4) . . . . ?
C5A C4A O2A C3A -60.4(4) . . . . ?
N1A C2A C3A O2A -59.7(4) . . . . ?
O2A C4A C5A N1A 58.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
