# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_shelxtl
_database_code_depnum_ccdc_archive 'CCDC 1401658'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_audit_creation_date             2015-05-05
_audit_creation_method           
;
  Olex2 1.1
  (compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H47 N O3'
_chemical_formula_sum            'C30 H47 N O3'
_chemical_formula_weight         469.69
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.7847(10)
_cell_length_b                   10.1017(9)
_cell_length_c                   17.1281(10)
_cell_angle_alpha                89.731(6)
_cell_angle_beta                 88.638(7)
_cell_angle_gamma                69.689(6)
_cell_volume                     1425.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.902566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0528 before and 0.0207 after correction.
The Ratio of minimum to maximum transmission is 0.9026.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17973
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.38
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4317
_reflns_number_total             5532
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5532
_refine_ls_number_restraints     431
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0642P)²+0.5105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1477
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O14 O 0.51670(14) 0.68032(13) 0.50768(6) 0.0477(3) Uani 1 1 d U . .
O16 O 0.19267(15) 0.48160(13) 0.57048(8) 0.0555(3) Uani 1 1 d U . .
H16 H 0.2848 0.4445 0.5491 0.083 Uiso 1 1 calc R . .
O17A O 0.2546(10) 0.7333(10) 0.7810(4) 0.0433(13) Uani 0.62(2) 1 d PU A 2
N12 N 0.27752(16) 0.73670(13) 0.57387(7) 0.0392(3) Uani 1 1 d U . .
C24 C 0.63524(18) 0.35980(18) 0.86383(9) 0.0435(4) Uani 1 1 d U . .
H24 H 0.7422 0.3592 0.8716 0.052 Uiso 1 1 calc R . .
C11 C 0.36988(19) 0.70383(15) 0.50843(8) 0.0385(3) Uani 1 1 d U . .
C9 C 0.11192(19) 0.73349(18) 0.57755(9) 0.0450(4) Uani 1 1 d U . .
H9 H 0.0349 0.8229 0.5555 0.054 Uiso 1 1 calc R . .
C25 C 0.51212(19) 0.48835(17) 0.85470(8) 0.0424(4) Uani 1 1 d U A .
C22 C 0.4544(2) 0.2363(2) 0.85022(10) 0.0497(4) Uani 1 1 d U . .
H22 H 0.4349 0.1497 0.8476 0.060 Uiso 1 1 calc R . .
C8 C 0.1058(2) 0.60797(19) 0.53085(10) 0.0480(4) Uani 1 1 d U . .
H8 H -0.0103 0.6146 0.5287 0.058 Uiso 1 1 calc R . .
C1 C 0.0771(2) 0.7265(2) 0.66519(10) 0.0550(5) Uani 1 1 d U A .
H1A H 0.0222 0.6576 0.6761 0.066 Uiso 1 1 calc R . .
H1B H 0.0077 0.8201 0.6855 0.066 Uiso 1 1 calc R . .
C23 C 0.61043(19) 0.23319(18) 0.86224(10) 0.0462(4) Uani 1 1 d U B .
C20 C 0.35374(18) 0.48990(19) 0.84319(8) 0.0454(4) Uani 1 1 d U . .
C7 C 0.1679(2) 0.61176(19) 0.44736(10) 0.0509(4) Uani 1 1 d U . .
H7A H 0.0736 0.6474 0.4128 0.061 Uiso 1 1 calc R . .
H7B H 0.2317 0.5141 0.4306 0.061 Uiso 1 1 calc R . .
C6 C 0.2738(2) 0.70352(17) 0.43599(9) 0.0448(4) Uani 1 1 d U . .
H6 H 0.1986 0.8026 0.4282 0.054 Uiso 1 1 calc R . .
C10 C 0.3407(2) 0.74709(17) 0.65083(8) 0.0435(4) Uani 1 1 d U A .
H10 H 0.4592 0.6904 0.6522 0.052 Uiso 1 1 calc R . .
C34 C 0.6860(3) 0.6188(2) 0.79727(12) 0.0627(5) Uani 1 1 d U A .
H34A H 0.6440 0.6099 0.7458 0.094 Uiso 1 1 calc R . .
H34B H 0.7866 0.5391 0.8056 0.094 Uiso 1 1 calc R . .
H34C H 0.7081 0.7073 0.7999 0.094 Uiso 1 1 calc R . .
C2 C 0.2445(2) 0.67939(18) 0.70215(9) 0.0473(4) Uani 1 1 d U . .
H2 H 0.2947 0.5747 0.6956 0.057 Uiso 1 1 calc R A 1
C15 C 0.3828(3) 0.6625(2) 0.36363(10) 0.0600(5) Uani 1 1 d U . .
H15A H 0.4593 0.5659 0.3693 0.090 Uiso 1 1 calc R . .
H15B H 0.4432 0.7273 0.3571 0.090 Uiso 1 1 calc R . .
H15C H 0.3164 0.6678 0.3178 0.090 Uiso 1 1 calc R . .
C21 C 0.32550(19) 0.3615(2) 0.84185(9) 0.0493(4) Uani 1 1 d U A .
C33 C 0.5603(3) 0.61885(19) 0.86037(10) 0.0559(5) Uani 1 1 d U . .
H33 H 0.4611 0.7038 0.8524 0.067 Uiso 1 1 calc R A .
C18A C 0.2214(9) 0.6420(11) 0.8386(5) 0.0467(17) Uani 0.62(2) 1 d PU A 2
H18A H 0.1180 0.6292 0.8235 0.056 Uiso 0.62(2) 1 calc PR A 2
C30 C 0.7496(2) 0.0958(2) 0.87422(14) 0.0636(5) Uani 1 1 d DU . .
H30A H 0.8245 0.1248 0.9076 0.076 Uiso 0.593(15) 1 calc PR B 2
H30 H 0.8425 0.1300 0.8811 0.076 Uiso 0.407(15) 1 calc PR B 1
C3 C 0.3106(3) 0.9008(2) 0.67382(10) 0.0652(6) Uani 1 1 d U . .
H3A H 0.1923 0.9538 0.6731 0.078 Uiso 1 1 calc R A .
H3B H 0.3461 0.9026 0.7281 0.078 Uiso 1 1 calc R . .
C27 C 0.1572(2) 0.3505(3) 0.83367(12) 0.0710(6) Uani 1 1 d U . .
H27A H 0.0714 0.4415 0.8497 0.085 Uiso 0.64(2) 1 calc PR A 2
H27 H 0.0882 0.4518 0.8270 0.085 Uiso 0.36(2) 1 calc PR A 1
C32 C 0.6253(4) 0.6309(3) 0.94120(13) 0.0842(8) Uani 1 1 d U A .
H32A H 0.7245 0.5498 0.9497 0.126 Uiso 1 1 calc R . .
H32B H 0.5433 0.6323 0.9813 0.126 Uiso 1 1 calc R . .
H32C H 0.6497 0.7183 0.9443 0.126 Uiso 1 1 calc R . .
C4 C 0.3952(4) 0.9751(2) 0.62246(12) 0.0815(8) Uani 1 1 d U A .
C26A C 0.1325(12) 0.3149(13) 0.7514(6) 0.0664(18) Uani 0.64(2) 1 d PU A 2
H26A H 0.2204 0.2284 0.7352 0.100 Uiso 0.64(2) 1 calc PR A 2
H26B H 0.1327 0.3926 0.7170 0.100 Uiso 0.64(2) 1 calc PR A 2
H26C H 0.0281 0.3005 0.7481 0.100 Uiso 0.64(2) 1 calc PR A 2
C19A C 0.1864(11) 0.7226(12) 0.9159(3) 0.067(2) Uani 0.62(2) 1 d PU A 2
H19A H 0.1092 0.8182 0.9077 0.100 Uiso 0.62(2) 1 calc PR A 2
H19B H 0.2877 0.7281 0.9359 0.100 Uiso 0.62(2) 1 calc PR A 2
H19C H 0.1399 0.6734 0.9538 0.100 Uiso 0.62(2) 1 calc PR A 2
C5 C 0.3114(6) 1.0798(3) 0.57760(17) 0.1168(12) Uani 1 1 d U . .
H5A H 0.1963 1.1087 0.5776 0.140 Uiso 1 1 calc R A .
H5B H 0.3659 1.1265 0.5452 0.140 Uiso 1 1 calc R . .
C31A C 0.8472(10) 0.0515(8) 0.7980(5) 0.0717(17) Uani 0.593(15) 1 d PU B 2
H31A H 0.7781 0.0337 0.7582 0.108 Uiso 0.593(15) 1 calc PR B 2
H31B H 0.9404 -0.0348 0.8065 0.108 Uiso 0.593(15) 1 calc PR B 2
H31C H 0.8856 0.1270 0.7803 0.108 Uiso 0.593(15) 1 calc PR B 2
C13 C 0.5791(5) 0.9242(4) 0.62776(18) 0.1171(12) Uani 1 1 d U . .
H13A H 0.6253 0.8264 0.6092 0.176 Uiso 1 1 calc R A .
H13B H 0.6089 0.9293 0.6822 0.176 Uiso 1 1 calc R . .
H13C H 0.6217 0.9842 0.5953 0.176 Uiso 1 1 calc R . .
C28A C 0.1387(10) 0.2208(15) 0.8863(8) 0.107(3) Uani 0.64(2) 1 d PU A 2
H28A H 0.1768 0.2259 0.9391 0.161 Uiso 0.64(2) 1 calc PR A 2
H28B H 0.2038 0.1304 0.8622 0.161 Uiso 0.64(2) 1 calc PR A 2
H28C H 0.0244 0.2284 0.8890 0.161 Uiso 0.64(2) 1 calc PR A 2
C29A C 0.7064(9) -0.0062(8) 0.9240(7) 0.134(4) Uani 0.593(15) 1 d PU B 2
H29A H 0.6510 0.0411 0.9718 0.202 Uiso 0.593(15) 1 calc PR B 2
H29B H 0.8053 -0.0841 0.9375 0.202 Uiso 0.593(15) 1 calc PR B 2
H29C H 0.6343 -0.0434 0.8956 0.202 Uiso 0.593(15) 1 calc PR B 2
O17B O 0.2200(19) 0.7075(13) 0.7800(7) 0.0431(19) Uani 0.38(2) 1 d PU A 1
C18B C 0.1943(18) 0.6060(13) 0.8309(8) 0.044(2) Uani 0.38(2) 1 d PU A 1
H18B H 0.1133 0.5677 0.8092 0.052 Uiso 0.38(2) 1 calc PR A 1
C19B C 0.134(2) 0.6795(13) 0.9087(6) 0.060(3) Uani 0.38(2) 1 d PU A 1
H19D H 0.2215 0.7028 0.9329 0.090 Uiso 0.38(2) 1 calc PR A 1
H19E H 0.1000 0.6167 0.9432 0.090 Uiso 0.38(2) 1 calc PR A 1
H19F H 0.0415 0.7663 0.9001 0.090 Uiso 0.38(2) 1 calc PR A 1
C31B C 0.801(3) 0.0101(18) 0.8072(8) 0.128(7) Uani 0.407(15) 1 d PU B 1
H31D H 0.7120 -0.0193 0.7896 0.192 Uiso 0.407(15) 1 calc PR B 1
H31E H 0.8944 -0.0735 0.8197 0.192 Uiso 0.407(15) 1 calc PR B 1
H31F H 0.8317 0.0635 0.7656 0.192 Uiso 0.407(15) 1 calc PR B 1
C29B C 0.747(2) 0.0314(14) 0.9427(5) 0.170(8) Uani 0.407(15) 1 d PDU B 1
H29D H 0.6342 0.0494 0.9596 0.256 Uiso 0.407(15) 1 calc PR B 1
H29E H 0.8014 0.0681 0.9820 0.256 Uiso 0.407(15) 1 calc PR B 1
H29F H 0.8034 -0.0705 0.9365 0.256 Uiso 0.407(15) 1 calc PR B 1
C26B C 0.132(3) 0.289(3) 0.7588(13) 0.104(7) Uani 0.36(2) 1 d PU A 1
H26D H 0.1841 0.1859 0.7603 0.156 Uiso 0.36(2) 1 calc PR A 1
H26E H 0.1796 0.3267 0.7157 0.156 Uiso 0.36(2) 1 calc PR A 1
H26F H 0.0153 0.3129 0.7508 0.156 Uiso 0.36(2) 1 calc PR A 1
C28B C 0.1016(19) 0.321(4) 0.9034(6) 0.124(9) Uani 0.36(2) 1 d PU A 1
H28D H 0.0905 0.3978 0.9402 0.186 Uiso 0.36(2) 1 calc PR A 1
H28E H 0.1784 0.2326 0.9236 0.186 Uiso 0.36(2) 1 calc PR A 1
H28F H -0.0044 0.3109 0.8969 0.186 Uiso 0.36(2) 1 calc PR A 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
O14 C11 1.2275(19) . ?
O16 H16 0.8400 . ?
O16 C8 1.419(2) . ?
O17A C2 1.474(8) . ?
O17A C18A 1.440(8) . ?
N12 C11 1.3409(19) . ?
N12 C9 1.466(2) . ?
N12 C10 1.4605(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(2) . ?
C24 C23 1.370(2) . ?
C11 C6 1.518(2) . ?
C9 H9 1.0000 . ?
C9 C8 1.520(3) . ?
C9 C1 1.531(2) . ?
C25 C20 1.405(2) . ?
C25 C33 1.522(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(2) . ?
C22 C21 1.384(3) . ?
C8 H8 1.0000 . ?
C8 C7 1.524(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.531(2) . ?
C23 C30 1.515(2) . ?
C20 C21 1.403(3) . ?
C20 C18A 1.575(9) . ?
C20 C18B 1.501(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.533(3) . ?
C6 H6 1.0000 . ?
C6 C15 1.516(2) . ?
C10 H10 1.0000 . ?
C10 C2 1.521(2) . ?
C10 C3 1.533(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C33 1.526(3) . ?
C2 H2 1.0000 . ?
C2 O17B 1.361(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 C27 1.531(2) . ?
C33 H33 1.0000 . ?
C33 C32 1.531(3) . ?
C18A H18A 1.0000 . ?
C18A C19A 1.527(8) . ?
C30 H30A 1.0000 . ?
C30 H30 1.0000 . ?
C30 C31A 1.525(8) . ?
C30 C29A 1.477(6) . ?
C30 C31B 1.408(15) . ?
C30 C29B 1.342(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.497(3) . ?
C27 H27A 1.0000 . ?
C27 H27 1.0000 . ?
C27 C26A 1.495(10) . ?
C27 C28A 1.639(7) . ?
C27 C26B 1.48(2) . ?
C27 C28B 1.350(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C4 C5 1.315(4) . ?
C4 C13 1.521(5) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
O17B C18B 1.416(14) . ?
C18B H18B 1.0000 . ?
C18B C19B 1.519(14) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?

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
C8 O16 H16 109.5 . . ?
C18A O17A C2 109.6(5) . . ?
C11 N12 C9 122.00(13) . . ?
C11 N12 C10 123.77(13) . . ?
C10 N12 C9 112.85(12) . . ?
C25 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C23 C24 C25 123.17(15) . . ?
O14 C11 N12 122.77(14) . . ?
O14 C11 C6 123.93(14) . . ?
N12 C11 C6 113.27(14) . . ?
N12 C9 H9 109.7 . . ?
N12 C9 C8 109.32(12) . . ?
N12 C9 C1 103.60(13) . . ?
C8 C9 H9 109.7 . . ?
C8 C9 C1 114.48(15) . . ?
C1 C9 H9 109.7 . . ?
C24 C25 C20 118.68(16) . . ?
C24 C25 C33 116.23(15) . . ?
C20 C25 C33 125.07(15) . . ?
C23 C22 H22 118.9 . . ?
C23 C22 C21 122.16(17) . . ?
C21 C22 H22 118.9 . . ?
O16 C8 C9 109.17(14) . . ?
O16 C8 H8 107.9 . . ?
O16 C8 C7 112.95(14) . . ?
C9 C8 H8 107.9 . . ?
C9 C8 C7 110.87(15) . . ?
C7 C8 H8 107.9 . . ?
C9 C1 H1A 110.8 . . ?
C9 C1 H1B 110.8 . . ?
C9 C1 C2 104.67(13) . . ?
H1A C1 H1B 108.9 . . ?
C2 C1 H1A 110.8 . . ?
C2 C1 H1B 110.8 . . ?
C24 C23 C22 117.49(15) . . ?
C24 C23 C30 120.77(16) . . ?
C22 C23 C30 121.74(17) . . ?
C25 C20 C18A 114.5(4) . . ?
C25 C20 C18B 133.3(7) . . ?
C21 C20 C25 119.07(14) . . ?
C21 C20 C18A 126.3(4) . . ?
C21 C20 C18B 107.6(7) . . ?
C18B C20 C18A 19.2(5) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C8 C7 C6 114.51(14) . . ?
H7A C7 H7B 107.6 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C11 C6 C7 111.36(13) . . ?
C11 C6 H6 107.0 . . ?
C7 C6 H6 107.0 . . ?
C15 C6 C11 111.71(15) . . ?
C15 C6 C7 112.38(15) . . ?
C15 C6 H6 107.0 . . ?
N12 C10 H10 110.3 . . ?
N12 C10 C2 101.35(13) . . ?
N12 C10 C3 111.79(13) . . ?
C2 C10 H10 110.3 . . ?
C2 C10 C3 112.50(14) . . ?
C3 C10 H10 110.3 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
O17A C2 C1 117.3(3) . . ?
O17A C2 C10 103.7(4) . . ?
O17A C2 H2 115.3 . . ?
C1 C2 H2 107.8 . . ?
C10 C2 C1 103.79(13) . . ?
C10 C2 H2 107.8 . . ?
O17B C2 O17A 18.3(5) . . ?
O17B C2 C1 107.1(7) . . ?
O17B C2 C10 121.9(7) . . ?
O17B C2 H2 107.8 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C21 C20 119.40(15) . . ?
C22 C21 C27 116.84(19) . . ?
C20 C21 C27 123.74(17) . . ?
C25 C33 C34 111.50(15) . . ?
C25 C33 H33 108.0 . . ?
C25 C33 C32 111.11(15) . . ?
C34 C33 H33 108.0 . . ?
C34 C33 C32 109.98(19) . . ?
C32 C33 H33 108.0 . . ?
O17A C18A C20 115.0(6) . . ?
O17A C18A H18A 106.7 . . ?
O17A C18A C19A 107.0(5) . . ?
C20 C18A H18A 106.7 . . ?
C19A C18A C20 114.2(5) . . ?
C19A C18A H18A 106.7 . . ?
C23 C30 H30A 103.0 . . ?
C23 C30 H30 101.5 . . ?
C23 C30 C31A 109.6(4) . . ?
H30A C30 H30 28.1 . . ?
C31A C30 H30A 103.0 . . ?
C31A C30 H30 77.1 . . ?
C29A C30 C23 113.8(3) . . ?
C29A C30 H30A 103.0 . . ?
C29A C30 H30 126.9 . . ?
C29A C30 C31A 121.9(5) . . ?
C31B C30 C23 115.2(6) . . ?
C31B C30 H30A 123.7 . . ?
C31B C30 H30 101.5 . . ?
C31B C30 C31A 26.9(10) . . ?
C31B C30 C29A 97.8(8) . . ?
C29B C30 C23 115.5(5) . . ?
C29B C30 H30A 75.7 . . ?
C29B C30 H30 101.5 . . ?
C29B C30 C31A 134.0(5) . . ?
C29B C30 C29A 27.7(9) . . ?
C29B C30 C31B 117.6(8) . . ?
C10 C3 H3A 108.6 . . ?
C10 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C10 114.77(17) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C21 C27 H27A 110.0 . . ?
C21 C27 H27 101.4 . . ?
C21 C27 C28A 111.2(3) . . ?
H27A C27 H27 25.2 . . ?
C26A C27 C21 110.5(4) . . ?
C26A C27 H27A 110.0 . . ?
C26A C27 H27 92.4 . . ?
C26A C27 C28A 105.1(7) . . ?
C28A C27 H27A 110.0 . . ?
C28A C27 H27 133.8 . . ?
C26B C27 C21 114.8(10) . . ?
C26B C27 H27A 116.0 . . ?
C26B C27 H27 101.4 . . ?
C26B C27 C26A 11.3(15) . . ?
C26B C27 C28A 93.8(10) . . ?
C28B C27 C21 110.4(4) . . ?
C28B C27 H27A 76.2 . . ?
C28B C27 H27 101.4 . . ?
C28B C27 C26A 132.9(10) . . ?
C28B C27 C28A 37.2(11) . . ?
C28B C27 C26B 123.3(12) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C4 C13 115.9(2) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 C13 123.6(3) . . ?
C27 C26A H26A 109.5 . . ?
C27 C26A H26B 109.5 . . ?
C27 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 H5B 120.0 . . ?
H5A C5 H5B 120.0 . . ?
C30 C31A H31A 109.5 . . ?
C30 C31A H31B 109.5 . . ?
C30 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C30 C29A H29A 109.5 . . ?
C30 C29A H29B 109.5 . . ?
C30 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C2 O17B C18B 119.8(9) . . ?
C20 C18B H18B 110.8 . . ?
C20 C18B C19B 108.4(9) . . ?
O17B C18B C20 108.8(10) . . ?
O17B C18B H18B 110.8 . . ?
O17B C18B C19B 107.0(9) . . ?
C19B C18B H18B 110.8 . . ?
C30 C31B H31D 109.5 . . ?
C30 C31B H31E 109.5 . . ?
C30 C31B H31F 109.5 . . ?
C30 C29B H29D 109.5 . . ?
C30 C29B H29E 109.5 . . ?
C30 C29B H29F 109.5 . . ?
C27 C26B H26D 109.5 . . ?
C27 C26B H26E 109.5 . . ?
C27 C26B H26F 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
C27 C28B H28F 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
O16 H16 O14 0.84 2.00 2.8186(17) 166.3 2_666


####################################################################### 
# 
# 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_protalc2
_database_code_depnum_ccdc_archive 'CCDC 1401659'
_audit_update_record             
;
2015-05-19 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_audit_creation_date             2015-05-18
_audit_creation_method           
;
  Olex2 1.1
  (compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C37 H53 N O4'
_chemical_formula_sum            'C37 H53 N O4'
_chemical_formula_weight         575.80
_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 0.0181 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'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.3651(17)
_cell_length_b                   10.416(2)
_cell_length_c                   21.073(4)
_cell_angle_alpha                103.176(13)
_cell_angle_beta                 92.751(15)
_cell_angle_gamma                74.496(15)
_cell_volume                     1722.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      21.716
_cell_measurement_theta_min      18.180
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6911
_diffrn_reflns_theta_full        74.89
_diffrn_reflns_theta_max         75.00
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      297
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_dtime           1.195
_diffrn_detector_type            'scintillation LiI'
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker-Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.044286
_diffrn_orient_matrix_UB_12      0.012554
_diffrn_orient_matrix_UB_13      0.044876
_diffrn_orient_matrix_UB_21      0.021699
_diffrn_orient_matrix_UB_22      -0.101314
_diffrn_orient_matrix_UB_23      -0.006345
_diffrn_orient_matrix_UB_31      -0.113848
_diffrn_orient_matrix_UB_32      0.005170
_diffrn_orient_matrix_UB_33      -0.017934
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Cu
_diffrn_source_type              'fine-focus sealed tube'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 3 -1
3 4 -2

_diffrn_standards_decay_%        8
_diffrn_standards_decay_corr_max 1.111
_diffrn_standards_decay_corr_min 0.926
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_reflns_number_gt                4125
_reflns_number_total             6720
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0073(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6720
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1091P)²+0.3112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.2104
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O25 O -0.3587(2) -0.28089(17) -0.19550(8) 0.0610(5) Uani 1 1 d . . .
O15 O -0.2243(3) -0.19434(18) -0.39710(9) 0.0687(5) Uani 1 1 d . . .
O14 O -0.6680(3) -0.3113(2) -0.40922(10) 0.0794(6) Uani 1 1 d . . .
N12 N -0.4143(3) -0.3760(2) -0.36716(10) 0.0568(5) Uani 1 1 d . . .
O23 O -0.1383(3) -0.1211(2) -0.68314(11) 0.0841(6) Uani 1 1 d . . .
C2 C -0.3596(3) -0.2767(2) -0.26240(12) 0.0547(6) Uani 1 1 d . . .
H2 H -0.3972 -0.1814 -0.2664 0.066 Uiso 1 1 calc R . .
C28 C -0.4314(3) -0.0379(2) -0.13888(12) 0.0531(6) Uani 1 1 d . . .
C17 C -0.1187(4) -0.1210(3) -0.48539(14) 0.0636(7) Uani 1 1 d . . .
C33 C -0.5872(3) -0.0295(2) -0.11288(12) 0.0530(6) Uani 1 1 d . . .
C10 C -0.4751(3) -0.3567(2) -0.30089(12) 0.0540(6) Uani 1 1 d . . .
H10 H -0.5900 -0.3003 -0.2961 0.065 Uiso 1 1 calc R . .
C41 C -0.6413(3) -0.1516(3) -0.10306(13) 0.0613(7) Uani 1 1 d . . .
H41 H -0.5455 -0.2316 -0.1133 0.074 Uiso 1 1 calc R . .
C1 C -0.1916(3) -0.3429(3) -0.29667(13) 0.0647(7) Uani 1 1 d . . .
H1A H -0.1274 -0.4157 -0.2769 0.078 Uiso 1 1 calc R . .
H1B H -0.1290 -0.2759 -0.2944 0.078 Uiso 1 1 calc R . .
C11 C -0.5166(4) -0.3417(2) -0.41574(13) 0.0621(7) Uani 1 1 d . . .
C3 C -0.4623(4) -0.4927(3) -0.28174(13) 0.0624(7) Uani 1 1 d . . .
H3A H -0.3473 -0.5461 -0.2860 0.075 Uiso 1 1 calc R . .
H3B H -0.4948 -0.4738 -0.2363 0.075 Uiso 1 1 calc R . .
C32 C -0.7013(3) 0.0985(2) -0.09638(13) 0.0603(6) Uani 1 1 d . . .
H32 H -0.8036 0.1043 -0.0789 0.072 Uiso 1 1 calc R . .
C29 C -0.3965(3) 0.0825(3) -0.14746(13) 0.0581(6) Uani 1 1 d . . .
C19 C -0.2677(4) -0.0378(3) -0.57542(15) 0.0669(7) Uani 1 1 d . . .
H19 H -0.3614 0.0170 -0.5907 0.080 Uiso 1 1 calc R . .
C31 C -0.6692(3) 0.2169(3) -0.10488(15) 0.0649(7) Uani 1 1 d . . .
C9 C -0.2322(3) -0.3995(2) -0.36727(13) 0.0599(7) Uani 1 1 d . . .
H9 H -0.1821 -0.4985 -0.3776 0.072 Uiso 1 1 calc R . .
C6 C -0.4392(4) -0.3377(3) -0.47746(14) 0.0719(8) Uani 1 1 d . . .
H6A H -0.4700 -0.2439 -0.4824 0.086 Uiso 1 1 calc R . .
H6B H -0.4866 -0.3910 -0.5136 0.086 Uiso 1 1 calc R . .
C21 C -0.0003(4) -0.1948(3) -0.59375(16) 0.0710(8) Uani 1 1 d . . .
H21 H 0.0871 -0.2473 -0.6219 0.085 Uiso 1 1 calc R . .
C22 C 0.0094(4) -0.1965(3) -0.52851(17) 0.0717(8) Uani 1 1 d . . .
H22 H 0.1043 -0.2497 -0.5131 0.086 Uiso 1 1 calc R . .
C20 C -0.1392(4) -0.1156(3) -0.61757(13) 0.0609(7) Uani 1 1 d . . .
C8 C -0.1745(4) -0.3401(3) -0.41842(13) 0.0663(7) Uani 1 1 d . . .
H8 H -0.0534 -0.3716 -0.4228 0.080 Uiso 1 1 calc R . .
C7 C -0.2527(4) -0.3899(3) -0.48286(14) 0.0765(9) Uani 1 1 d . . .
H7A H -0.2124 -0.3576 -0.5171 0.092 Uiso 1 1 calc R . .
H7B H -0.2214 -0.4890 -0.4943 0.092 Uiso 1 1 calc R . .
C30 C -0.5172(4) 0.2055(3) -0.13096(15) 0.0659(7) Uani 1 1 d . . .
H30 H -0.4943 0.2839 -0.1378 0.079 Uiso 1 1 calc R . .
C27 C -0.2278(4) -0.2222(3) -0.09349(15) 0.0805(9) Uani 1 1 d . . .
H27A H -0.1548 -0.3125 -0.1057 0.121 Uiso 1 1 calc R . .
H27B H -0.3167 -0.2236 -0.0667 0.121 Uiso 1 1 calc R . .
H27C H -0.1671 -0.1609 -0.0696 0.121 Uiso 1 1 calc R . .
C4 C -0.5674(4) -0.5765(3) -0.32191(14) 0.0650(7) Uani 1 1 d . . .
C35 C -0.2335(4) 0.0857(3) -0.17435(17) 0.0756(8) Uani 1 1 d . . .
H35 H -0.1522 0.0004 -0.1707 0.091 Uiso 1 1 calc R . .
C26 C -0.2989(3) -0.1740(3) -0.15458(13) 0.0603(6) Uani 1 1 d . . .
H26 H -0.2079 -0.1611 -0.1779 0.072 Uiso 1 1 calc R . .
C18 C -0.2564(4) -0.0418(3) -0.51020(15) 0.0675(7) Uani 1 1 d . . .
H18 H -0.3441 0.0103 -0.4822 0.081 Uiso 1 1 calc R . .
C16 C -0.1120(5) -0.1255(3) -0.41515(16) 0.0802(9) Uani 1 1 d . . .
H16A H 0.0002 -0.1713 -0.4051 0.096 Uiso 1 1 calc R . .
H16B H -0.1376 -0.0326 -0.3891 0.096 Uiso 1 1 calc R . .
C38 C -0.7971(4) 0.3537(3) -0.0878(2) 0.0904(11) Uani 1 1 d . . .
H38 H -0.8960 0.3385 -0.0708 0.108 Uiso 1 1 calc R . .
C40 C -0.7783(4) -0.1793(3) -0.15012(17) 0.0824(9) Uani 1 1 d . . .
H40A H -0.7412 -0.1911 -0.1940 0.124 Uiso 1 1 calc R . .
H40B H -0.8751 -0.1034 -0.1407 0.124 Uiso 1 1 calc R . .
H40C H -0.8049 -0.2607 -0.1454 0.124 Uiso 1 1 calc R . .
C13 C -0.5008(5) -0.6966(3) -0.35942(18) 0.0898(10) Uani 1 1 d . . .
H13A H -0.3861 -0.7316 -0.3615 0.108 Uiso 1 1 calc R . .
H13B H -0.5682 -0.7468 -0.3839 0.108 Uiso 1 1 calc R . .
C42 C -0.6939(5) -0.1358(3) -0.03315(17) 0.0945(11) Uani 1 1 d . . .
H42A H -0.7949 -0.0644 -0.0232 0.142 Uiso 1 1 calc R . .
H42B H -0.6085 -0.1130 -0.0042 0.142 Uiso 1 1 calc R . .
H42C H -0.7116 -0.2202 -0.0278 0.142 Uiso 1 1 calc R . .
C5 C -0.7519(4) -0.5157(4) -0.31679(19) 0.0925(10) Uani 1 1 d . . .
H5A H -0.7815 -0.4394 -0.3374 0.139 Uiso 1 1 calc R . .
H5B H -0.7851 -0.4853 -0.2717 0.139 Uiso 1 1 calc R . .
H5C H -0.8071 -0.5834 -0.3380 0.139 Uiso 1 1 calc R . .
C24 C -0.2764(6) -0.0395(5) -0.70970(19) 0.1130(14) Uani 1 1 d . . .
H24A H -0.2914 0.0548 -0.6882 0.169 Uiso 1 1 calc R . .
H24B H -0.3741 -0.0672 -0.7035 0.169 Uiso 1 1 calc R . .
H24C H -0.2575 -0.0506 -0.7554 0.169 Uiso 1 1 calc R . .
C37 C -0.8479(6) 0.4113(4) -0.1481(3) 0.1343(18) Uani 1 1 d . . .
H37A H -0.8974 0.3502 -0.1788 0.201 Uiso 1 1 calc R . .
H37B H -0.7517 0.4210 -0.1677 0.201 Uiso 1 1 calc R . .
H37C H -0.9265 0.4990 -0.1359 0.201 Uiso 1 1 calc R . .
C36 C -0.1658(6) 0.2018(6) -0.1373(2) 0.1302(18) Uani 1 1 d . . .
H36A H -0.1542 0.1975 -0.0922 0.195 Uiso 1 1 calc R . .
H36B H -0.2407 0.2874 -0.1409 0.195 Uiso 1 1 calc R . .
H36C H -0.0594 0.1942 -0.1552 0.195 Uiso 1 1 calc R . .
C34 C -0.2451(6) 0.0880(6) -0.2450(2) 0.1308(18) Uani 1 1 d . . .
H34A H -0.3264 0.1691 -0.2507 0.196 Uiso 1 1 calc R . .
H34B H -0.2773 0.0089 -0.2689 0.196 Uiso 1 1 calc R . .
H34C H -0.1392 0.0876 -0.2609 0.196 Uiso 1 1 calc R . .
C39 C -0.7356(6) 0.4548(4) -0.0343(3) 0.1326(18) Uani 1 1 d . . .
H39A H -0.6397 0.4731 -0.0499 0.199 Uiso 1 1 calc R . .
H39B H -0.7067 0.4165 0.0033 0.199 Uiso 1 1 calc R . .
H39C H -0.8216 0.5385 -0.0228 0.199 Uiso 1 1 calc R . .


_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
O25 C2 1.420(3) . ?
O25 C26 1.432(3) . ?
O15 C8 1.432(3) . ?
O15 C16 1.436(3) . ?
O14 C11 1.227(3) . ?
N12 C10 1.461(3) . ?
N12 C11 1.352(4) . ?
N12 C9 1.476(3) . ?
O23 C20 1.370(3) . ?
O23 C24 1.415(4) . ?
C2 H2 0.9800 . ?
C2 C10 1.527(3) . ?
C2 C1 1.525(4) . ?
C28 C33 1.411(3) . ?
C28 C29 1.413(4) . ?
C28 C26 1.526(3) . ?
C17 C22 1.382(4) . ?
C17 C18 1.383(4) . ?
C17 C16 1.489(4) . ?
C33 C41 1.517(3) . ?
C33 C32 1.396(3) . ?
C10 H10 0.9800 . ?
C10 C3 1.535(3) . ?
C41 H41 0.9800 . ?
C41 C40 1.522(4) . ?
C41 C42 1.518(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C9 1.528(4) . ?
C11 C6 1.494(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.501(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.381(4) . ?
C29 C30 1.386(4) . ?
C29 C35 1.513(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(4) . ?
C19 C18 1.382(4) . ?
C31 C30 1.375(4) . ?
C31 C38 1.514(4) . ?
C9 H9 0.9800 . ?
C9 C8 1.514(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.509(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(4) . ?
C21 C20 1.379(4) . ?
C22 H22 0.9300 . ?
C8 H8 0.9800 . ?
C8 C7 1.522(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C30 H30 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C26 1.525(4) . ?
C4 C13 1.311(4) . ?
C4 C5 1.503(4) . ?
C35 H35 0.9800 . ?
C35 C36 1.512(5) . ?
C35 C34 1.493(5) . ?
C26 H26 0.9800 . ?
C18 H18 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C38 H38 0.9800 . ?
C38 C37 1.521(6) . ?
C38 C39 1.529(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C13 H13A 0.9300 . ?
C13 H13B 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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 O25 C26 112.68(19) . . ?
C8 O15 C16 114.7(2) . . ?
C10 N12 C9 109.9(2) . . ?
C11 N12 C10 122.2(2) . . ?
C11 N12 C9 125.9(2) . . ?
C20 O23 C24 118.3(3) . . ?
O25 C2 H2 109.1 . . ?
O25 C2 C10 111.1(2) . . ?
O25 C2 C1 113.9(2) . . ?
C10 C2 H2 109.1 . . ?
C1 C2 H2 109.1 . . ?
C1 C2 C10 104.3(2) . . ?
C33 C28 C29 119.2(2) . . ?
C33 C28 C26 120.6(2) . . ?
C29 C28 C26 120.2(2) . . ?
C22 C17 C18 117.3(3) . . ?
C22 C17 C16 122.0(3) . . ?
C18 C17 C16 120.7(3) . . ?
C28 C33 C41 124.2(2) . . ?
C32 C33 C28 118.4(2) . . ?
C32 C33 C41 117.4(2) . . ?
N12 C10 C2 100.32(19) . . ?
N12 C10 H10 110.1 . . ?
N12 C10 C3 112.5(2) . . ?
C2 C10 H10 110.1 . . ?
C2 C10 C3 113.4(2) . . ?
C3 C10 H10 110.1 . . ?
C33 C41 H41 107.5 . . ?
C33 C41 C40 110.8(2) . . ?
C33 C41 C42 112.5(2) . . ?
C40 C41 H41 107.5 . . ?
C42 C41 H41 107.5 . . ?
C42 C41 C40 111.0(3) . . ?
C2 C1 H1A 110.8 . . ?
C2 C1 H1B 110.8 . . ?
C2 C1 C9 105.0(2) . . ?
H1A C1 H1B 108.8 . . ?
C9 C1 H1A 110.8 . . ?
C9 C1 H1B 110.8 . . ?
O14 C11 N12 121.6(3) . . ?
O14 C11 C6 120.7(3) . . ?
N12 C11 C6 117.7(3) . . ?
C10 C3 H3A 108.8 . . ?
C10 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C10 114.0(2) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C33 C32 H32 118.5 . . ?
C31 C32 C33 123.0(3) . . ?
C31 C32 H32 118.5 . . ?
C28 C29 C35 123.7(2) . . ?
C30 C29 C28 119.0(2) . . ?
C30 C29 C35 117.3(2) . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C32 C31 C38 121.7(3) . . ?
C30 C31 C32 117.3(2) . . ?
C30 C31 C38 120.9(3) . . ?
N12 C9 C1 104.4(2) . . ?
N12 C9 H9 108.1 . . ?
N12 C9 C8 111.7(2) . . ?
C1 C9 H9 108.1 . . ?
C8 C9 C1 116.3(2) . . ?
C8 C9 H9 108.1 . . ?
C11 C6 H6A 108.2 . . ?
C11 C6 H6B 108.2 . . ?
C11 C6 C7 116.3(3) . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C17 C22 H22 119.2 . . ?
C21 C22 C17 121.5(3) . . ?
C21 C22 H22 119.2 . . ?
O23 C20 C19 124.5(3) . . ?
O23 C20 C21 116.1(3) . . ?
C19 C20 C21 119.4(3) . . ?
O15 C8 C9 107.7(2) . . ?
O15 C8 H8 109.6 . . ?
O15 C8 C7 112.2(2) . . ?
C9 C8 H8 109.6 . . ?
C9 C8 C7 108.1(2) . . ?
C7 C8 H8 109.6 . . ?
C6 C7 C8 110.1(2) . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
C29 C30 H30 118.5 . . ?
C31 C30 C29 123.0(2) . . ?
C31 C30 H30 118.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C3 C4 C5 116.6(3) . . ?
C13 C4 C3 121.4(3) . . ?
C13 C4 C5 122.0(3) . . ?
C29 C35 H35 107.0 . . ?
C36 C35 C29 114.0(3) . . ?
C36 C35 H35 107.0 . . ?
C34 C35 C29 111.5(3) . . ?
C34 C35 H35 107.0 . . ?
C34 C35 C36 109.9(3) . . ?
O25 C26 C28 112.7(2) . . ?
O25 C26 C27 108.0(2) . . ?
O25 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C27 C26 C28 112.5(2) . . ?
C27 C26 H26 107.8 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 H18 119.0 . . ?
O15 C16 C17 113.6(2) . . ?
O15 C16 H16A 108.8 . . ?
O15 C16 H16B 108.8 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C31 C38 H38 107.6 . . ?
C31 C38 C37 111.0(3) . . ?
C31 C38 C39 111.5(3) . . ?
C37 C38 H38 107.6 . . ?
C37 C38 C39 111.4(3) . . ?
C39 C38 H38 107.6 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4 C13 H13A 120.0 . . ?
C4 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O23 C24 H24A 109.5 . . ?
O23 C24 H24B 109.5 . . ?
O23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?


####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1401660'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_audit_creation_date             2015-05-05
_audit_creation_method           
;
  Olex2 1.1
  (compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C37 H55 N O3'
_chemical_formula_sum            'C37 H55 N O3'
_chemical_formula_weight         561.82
_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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   10.274(2)
_cell_length_b                   25.257(5)
_cell_length_c                   26.703(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6929(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.081361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1403 before and 0.0820 after correction.
The Ratio of minimum to maximum transmission is 0.0814.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18729
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.67
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3469
_reflns_number_total             5954
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5954
_refine_ls_number_restraints     452
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0990
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1149P)²+13.1707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2408
_refine_ls_wR_factor_ref         0.2808
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O24 O 0.02589(17) 0.48684(7) 0.67017(7) 0.0386(5) Uani 1 1 d U . .
O14 O -0.08305(19) 0.56536(8) 0.83799(8) 0.0475(6) Uani 1 1 d U . .
H14 H -0.1425 0.5791 0.8208 0.071 Uiso 1 1 calc R . .
O16 O 0.2350(2) 0.67928(7) 0.64058(8) 0.0503(6) Uani 1 1 d U . .
N12 N 0.1779(2) 0.60206(8) 0.71913(9) 0.0358(6) Uani 1 1 d U . .
C29 C 0.3308(3) 0.40276(13) 0.56082(15) 0.0654(10) Uani 1 1 d U . .
H29 H 0.3705 0.4050 0.5288 0.078 Uiso 1 1 calc R . .
C33A C 0.2362(8) 0.5147(2) 0.5203(3) 0.136(3) Uani 0.759(7) 1 d PU A 2
H33A H 0.2268 0.5328 0.5526 0.205 Uiso 0.759(7) 1 calc PR A 2
H33B H 0.1989 0.5368 0.4938 0.205 Uiso 0.759(7) 1 calc PR A 2
H33C H 0.3287 0.5086 0.5135 0.205 Uiso 0.759(7) 1 calc PR A 2
C4 C 0.0378(3) 0.56725(11) 0.81045(11) 0.0385(8) Uani 1 1 d U . .
C39 C 0.0904(4) 0.32777(13) 0.70725(15) 0.0660(11) Uani 1 1 d U A .
H39A H 0.0254 0.3220 0.6809 0.099 Uiso 1 1 calc R . .
H39B H 0.0499 0.3227 0.7401 0.099 Uiso 1 1 calc R . .
H39C H 0.1619 0.3024 0.7031 0.099 Uiso 1 1 calc R . .
C23 C 0.4597(4) 0.68267(14) 0.58028(14) 0.0637(11) Uani 1 1 d U . .
H23 H 0.4334 0.6490 0.5925 0.076 Uiso 1 1 calc R . .
C11 C 0.1890(3) 0.63280(10) 0.76594(11) 0.0373(7) Uani 1 1 d U . .
H11 H 0.2667 0.6188 0.7842 0.045 Uiso 1 1 calc R . .
C17 C 0.2415(4) 0.72151(14) 0.60439(15) 0.0638(11) Uani 1 1 d U . .
H17A H 0.2183 0.7554 0.6207 0.077 Uiso 1 1 calc R . .
H17B H 0.1779 0.7148 0.5773 0.077 Uiso 1 1 calc R . .
C41 C 0.2359(4) 0.39632(15) 0.74758(14) 0.0721(12) Uani 1 1 d U A .
H41A H 0.3053 0.3697 0.7484 0.108 Uiso 1 1 calc R . .
H41B H 0.1867 0.3950 0.7790 0.108 Uiso 1 1 calc R . .
H41C H 0.2742 0.4316 0.7435 0.108 Uiso 1 1 calc R . .
C2 C 0.1214(3) 0.52807(10) 0.67174(12) 0.0391(8) Uani 1 1 d U . .
H2 H 0.2052 0.5147 0.6575 0.047 Uiso 1 1 calc R . .
C34 C 0.1644(5) 0.46138(17) 0.52217(14) 0.0894(13) Uani 1 1 d DU . .
H34A H 0.0713 0.4699 0.5296 0.107 Uiso 0.759(7) 1 calc PR A 2
H34 H 0.0973 0.4871 0.5341 0.107 Uiso 0.241(7) 1 calc PR A 1
C38A C 0.6098(4) 0.37648(19) 0.55286(19) 0.0704(15) Uani 0.827(4) 1 d PU B 1
H38A H 0.5667 0.3846 0.5210 0.106 Uiso 0.827(4) 1 calc PR B 1
H38B H 0.6886 0.3558 0.5464 0.106 Uiso 0.827(4) 1 calc PR B 1
H38C H 0.6332 0.4095 0.5699 0.106 Uiso 0.827(4) 1 calc PR B 1
C25 C 0.0272(3) 0.45803(11) 0.62428(11) 0.0386(7) Uani 1 1 d U A .
H25 H 0.0195 0.4843 0.5964 0.046 Uiso 1 1 d R . .
C19 C 0.4169(4) 0.77414(14) 0.56408(16) 0.0749(12) Uani 1 1 d U . .
H19 H 0.3602 0.8038 0.5655 0.090 Uiso 1 1 calc R . .
C35B C 0.1640(8) 0.4319(3) 0.4746(2) 0.131(3) Uani 0.759(7) 1 d PDU A 2
H35A H 0.2538 0.4259 0.4636 0.197 Uiso 0.759(7) 1 calc PR A 2
H35B H 0.1175 0.4524 0.4491 0.197 Uiso 0.759(7) 1 calc PR A 2
H35C H 0.1204 0.3978 0.4794 0.197 Uiso 0.759(7) 1 calc PR A 2
C10 C 0.1429(3) 0.54543(10) 0.72632(11) 0.0361(7) Uani 1 1 d U . .
H10 H 0.2188 0.5259 0.7407 0.043 Uiso 1 1 calc R . .
C22 C 0.5812(4) 0.68928(17) 0.56013(15) 0.0793(13) Uani 1 1 d U . .
H22 H 0.6386 0.6598 0.5586 0.095 Uiso 1 1 calc R . .
C27 C 0.1531(3) 0.42624(10) 0.61515(11) 0.0381(7) Uani 1 1 d U . .
C20 C 0.5381(5) 0.77979(17) 0.54379(18) 0.0910(14) Uani 1 1 d U . .
H20 H 0.5642 0.8131 0.5308 0.109 Uiso 1 1 calc R . .
C9 C 0.0819(3) 0.62255(10) 0.68325(12) 0.0385(7) Uani 1 1 d U . .
H9 H -0.0049 0.6233 0.7001 0.046 Uiso 1 1 calc R . .
C21 C 0.6224(4) 0.73766(19) 0.54206(16) 0.0858(14) Uani 1 1 d U . .
H21 H 0.7074 0.7417 0.5287 0.103 Uiso 1 1 calc R . .
C3 C 0.0236(3) 0.53835(11) 0.76042(11) 0.0372(7) Uani 1 1 d U . .
H3A H -0.0546 0.5518 0.7429 0.045 Uiso 1 1 calc R . .
H3B H 0.0103 0.5001 0.7669 0.045 Uiso 1 1 calc R . .
C37 C 0.5179(4) 0.34470(19) 0.5859(2) 0.1131(16) Uani 1 1 d DU . .
H37 H 0.4878 0.3168 0.5620 0.136 Uiso 0.827(4) 1 calc PR B 1
H37A H 0.5411 0.3618 0.5533 0.136 Uiso 0.173(4) 1 calc PR B 2
C8 C 0.1155(3) 0.67868(10) 0.66705(12) 0.0429(8) Uani 1 1 d U . .
H8 H 0.0450 0.6923 0.6447 0.051 Uiso 1 1 calc R . .
C36A C 0.5749(5) 0.3139(2) 0.6234(2) 0.0908(17) Uani 0.827(4) 1 d PDU B 1
H36A H 0.6122 0.3371 0.6491 0.136 Uiso 0.827(4) 1 calc PR B 1
H36B H 0.6439 0.2920 0.6088 0.136 Uiso 0.827(4) 1 calc PR B 1
H36C H 0.5087 0.2911 0.6386 0.136 Uiso 0.827(4) 1 calc PR B 1
C6 C 0.2190(3) 0.69108(11) 0.75252(12) 0.0408(8) Uani 1 1 d U . .
H6 H 0.3065 0.6917 0.7361 0.049 Uiso 1 1 calc R . .
C5 C 0.0727(3) 0.62566(10) 0.80046(12) 0.0384(8) Uani 1 1 d U . .
H5A H -0.0037 0.6435 0.7854 0.046 Uiso 1 1 calc R . .
H5B H 0.0914 0.6432 0.8328 0.046 Uiso 1 1 calc R . .
C32 C 0.2083(3) 0.39428(11) 0.65293(12) 0.0399(7) Uani 1 1 d U A .
C7 C 0.1211(3) 0.71308(11) 0.71460(13) 0.0458(8) Uani 1 1 d U . .
H7A H 0.1463 0.7496 0.7054 0.055 Uiso 1 1 calc R . .
H7B H 0.0337 0.7144 0.7301 0.055 Uiso 1 1 calc R . .
C40 C 0.1441(3) 0.38474(12) 0.70341(12) 0.0495(9) Uani 1 1 d U . .
H40 H 0.0686 0.4095 0.7061 0.059 Uiso 1 1 calc R A .
C1 C 0.0791(3) 0.57902(11) 0.64313(13) 0.0512(9) Uani 1 1 d U . .
H1A H 0.1405 0.5871 0.6156 0.061 Uiso 1 1 calc R . .
H1B H -0.0094 0.5750 0.6290 0.061 Uiso 1 1 calc R . .
C31 C 0.3264(3) 0.36889(12) 0.64301(14) 0.0529(9) Uani 1 1 d U . .
H31 H 0.3643 0.3479 0.6687 0.064 Uiso 1 1 calc R A .
C18 C 0.3753(3) 0.72543(13) 0.58269(13) 0.0560(10) Uani 1 1 d U . .
C28 C 0.2162(3) 0.42928(12) 0.56883(13) 0.0517(9) Uani 1 1 d U A .
C15 C 0.2276(3) 0.72628(12) 0.79929(13) 0.0552(10) Uani 1 1 d U . .
H15A H 0.1402 0.7316 0.8131 0.083 Uiso 1 1 calc R . .
H15B H 0.2653 0.7606 0.7902 0.083 Uiso 1 1 calc R . .
H15C H 0.2828 0.7091 0.8244 0.083 Uiso 1 1 calc R . .
C26 C -0.0948(3) 0.42385(12) 0.62319(14) 0.0527(9) Uani 1 1 d U . .
H26A H -0.0909 0.3978 0.6503 0.079 Uiso 1 1 calc R A .
H26B H -0.1004 0.4055 0.5909 0.079 Uiso 1 1 calc R . .
H26C H -0.1718 0.4463 0.6276 0.079 Uiso 1 1 calc R . .
C13 C 0.1369(3) 0.54065(13) 0.84505(13) 0.0526(9) Uani 1 1 d U . .
H13A H 0.1432 0.5607 0.8764 0.079 Uiso 1 1 calc R . .
H13B H 0.2222 0.5399 0.8286 0.079 Uiso 1 1 calc R . .
H13C H 0.1087 0.5044 0.8523 0.079 Uiso 1 1 calc R . .
C30 C 0.3909(3) 0.37283(14) 0.59753(15) 0.0629(10) Uani 1 1 d U A .
C38B C 0.6126(12) 0.3705(8) 0.6195(7) 0.127(7) Uani 0.173(4) 1 d PDU B 2
H38D H 0.6982 0.3539 0.6152 0.191 Uiso 0.173(4) 1 calc PR B 2
H38E H 0.5842 0.3664 0.6543 0.191 Uiso 0.173(4) 1 calc PR B 2
H38F H 0.6185 0.4082 0.6113 0.191 Uiso 0.173(4) 1 calc PR B 2
C36B C 0.523(2) 0.2879(5) 0.5714(14) 0.152(9) Uani 0.173(4) 1 d PDU B 2
H36D H 0.5331 0.2661 0.6015 0.229 Uiso 0.173(4) 1 calc PR B 2
H36E H 0.5967 0.2819 0.5489 0.229 Uiso 0.173(4) 1 calc PR B 2
H36F H 0.4418 0.2782 0.5543 0.229 Uiso 0.173(4) 1 calc PR B 2
C35A C 0.098(2) 0.4207(7) 0.4898(7) 0.122(5) Uani 0.241(7) 1 d PDU A 1
H35D H 0.1550 0.3899 0.4858 0.183 Uiso 0.241(7) 1 calc PR A 1
H35E H 0.0793 0.4361 0.4569 0.183 Uiso 0.241(7) 1 calc PR A 1
H35F H 0.0163 0.4097 0.5056 0.183 Uiso 0.241(7) 1 calc PR A 1
C33B C 0.283(2) 0.4936(7) 0.5001(8) 0.142(6) Uani 0.241(7) 1 d PU A 1
H33D H 0.3326 0.5093 0.5276 0.213 Uiso 0.241(7) 1 calc PR A 1
H33E H 0.2501 0.5217 0.4781 0.213 Uiso 0.241(7) 1 calc PR A 1
H33F H 0.3390 0.4697 0.4809 0.213 Uiso 0.241(7) 1 calc PR A 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
O24 C2 1.431(3) . ?
O24 C25 1.425(3) . ?
O14 H14 0.8400 . ?
O14 C4 1.444(3) . ?
O16 C17 1.441(4) . ?
O16 C8 1.417(4) . ?
N12 C11 1.476(4) . ?
N12 C10 1.487(3) . ?
N12 C9 1.469(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.371(5) . ?
C29 C30 1.383(5) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33A C34 1.537(8) . ?
C4 C3 1.530(4) . ?
C4 C5 1.541(4) . ?
C4 C13 1.530(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.545(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.370(5) . ?
C23 C18 1.387(5) . ?
C11 H11 1.0000 . ?
C11 C6 1.546(4) . ?
C11 C5 1.520(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.495(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C40 1.538(5) . ?
C2 H2 1.0000 . ?
C2 C10 1.538(4) . ?
C2 C1 1.558(4) . ?
C34 H34A 1.0000 . ?
C34 H34 1.0000 . ?
C34 C35B 1.473(7) . ?
C34 C28 1.579(5) . ?
C34 C35A 1.506(15) . ?
C34 C33B 1.58(2) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38A C37 1.521(6) . ?
C25 H25 1.0001 . ?
C25 C27 1.542(4) . ?
C25 C26 1.522(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.365(6) . ?
C19 C18 1.394(5) . ?
C35B H35A 0.9800 . ?
C35B H35B 0.9800 . ?
C35B H35C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C3 1.538(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.380(6) . ?
C27 C32 1.411(4) . ?
C27 C28 1.399(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(6) . ?
C9 H9 1.0000 . ?
C9 C8 1.522(4) . ?
C9 C1 1.535(4) . ?
C21 H21 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C37 H37 1.0000 . ?
C37 H37A 1.0000 . ?
C37 C36A 1.396(6) . ?
C37 C30 1.518(5) . ?
C37 C38B 1.475(12) . ?
C37 C36B 1.487(13) . ?
C8 H8 1.0000 . ?
C8 C7 1.540(4) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.532(4) . ?
C6 C15 1.536(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C32 C40 1.520(4) . ?
C32 C31 1.397(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C40 H40 1.0000 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C30 1.387(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?

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
C25 O24 C2 113.0(2) . . ?
C4 O14 H14 109.5 . . ?
C8 O16 C17 112.5(2) . . ?
C11 N12 C10 114.5(2) . . ?
C9 N12 C11 114.7(2) . . ?
C9 N12 C10 105.1(2) . . ?
C28 C29 H29 118.7 . . ?
C28 C29 C30 122.7(3) . . ?
C30 C29 H29 118.7 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C34 C33A H33A 109.5 . . ?
C34 C33A H33B 109.5 . . ?
C34 C33A H33C 109.5 . . ?
O14 C4 C3 110.3(2) . . ?
O14 C4 C5 108.6(2) . . ?
O14 C4 C13 104.5(2) . . ?
C3 C4 C5 109.1(2) . . ?
C3 C4 C13 112.4(2) . . ?
C13 C4 C5 111.8(2) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C18 119.6(3) . . ?
C18 C23 H23 120.2 . . ?
N12 C11 H11 106.8 . . ?
N12 C11 C6 108.7(2) . . ?
N12 C11 C5 113.0(2) . . ?
C6 C11 H11 106.8 . . ?
C5 C11 H11 106.8 . . ?
C5 C11 C6 114.2(2) . . ?
O16 C17 H17A 109.5 . . ?
O16 C17 H17B 109.5 . . ?
O16 C17 C18 110.6(3) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
O24 C2 H2 109.4 . . ?
O24 C2 C10 109.5(2) . . ?
O24 C2 C1 113.3(2) . . ?
C10 C2 H2 109.4 . . ?
C10 C2 C1 105.6(2) . . ?
C1 C2 H2 109.4 . . ?
C33A C34 H34A 106.1 . . ?
C33A C34 H34 76.7 . . ?
C33A C34 C28 108.3(4) . . ?
C33A C34 C33B 33.5(7) . . ?
H34A C34 H34 30.5 . . ?
C35B C34 C33A 114.7(5) . . ?
C35B C34 H34A 106.1 . . ?
C35B C34 H34 127.0 . . ?
C35B C34 C28 115.0(4) . . ?
C35B C34 C35A 32.7(9) . . ?
C35B C34 C33B 86.6(9) . . ?
C28 C34 H34A 106.1 . . ?
C28 C34 H34 108.3 . . ?
C35A C34 C33A 142.9(8) . . ?
C35A C34 H34A 80.0 . . ?
C35A C34 H34 108.3 . . ?
C35A C34 C28 104.8(8) . . ?
C35A C34 C33B 119.1(12) . . ?
C33B C34 H34A 134.4 . . ?
C33B C34 H34 108.3 . . ?
C33B C34 C28 107.4(8) . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
O24 C25 H25 107.4 . . ?
O24 C25 C27 114.2(2) . . ?
O24 C25 C26 107.4(2) . . ?
C27 C25 H25 107.1 . . ?
C26 C25 H25 107.3 . . ?
C26 C25 C27 113.1(2) . . ?
C20 C19 H19 119.5 . . ?
C20 C19 C18 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C34 C35B H35A 109.5 . . ?
C34 C35B H35B 109.5 . . ?
C34 C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
N12 C10 C2 100.8(2) . . ?
N12 C10 H10 109.6 . . ?
N12 C10 C3 112.4(2) . . ?
C2 C10 H10 109.6 . . ?
C3 C10 C2 114.4(2) . . ?
C3 C10 H10 109.6 . . ?
C23 C22 H22 119.2 . . ?
C23 C22 C21 121.6(4) . . ?
C21 C22 H22 119.2 . . ?
C32 C27 C25 121.5(3) . . ?
C28 C27 C25 120.0(3) . . ?
C28 C27 C32 118.5(3) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
N12 C9 H9 108.2 . . ?
N12 C9 C8 111.2(2) . . ?
N12 C9 C1 102.4(2) . . ?
C8 C9 H9 108.2 . . ?
C8 C9 C1 118.2(3) . . ?
C1 C9 H9 108.2 . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 H21 120.6 . . ?
C4 C3 C10 112.7(2) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C10 C3 H3A 109.1 . . ?
C10 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C38A C37 H37 101.2 . . ?
C38A C37 H37A 28.3 . . ?
H37 C37 H37A 79.8 . . ?
C36A C37 C38A 116.7(4) . . ?
C36A C37 H37 101.2 . . ?
C36A C37 H37A 139.8 . . ?
C36A C37 C30 118.3(4) . . ?
C36A C37 C38B 62.1(9) . . ?
C36A C37 C36B 68.6(14) . . ?
C30 C37 C38A 113.9(4) . . ?
C30 C37 H37 101.2 . . ?
C30 C37 H37A 100.5 . . ?
C38B C37 C38A 73.2(8) . . ?
C38B C37 H37 154.6 . . ?
C38B C37 H37A 100.5 . . ?
C38B C37 C30 103.7(7) . . ?
C38B C37 C36B 124.1(14) . . ?
C36B C37 C38A 109.7(13) . . ?
C36B C37 H37 33.3 . . ?
C36B C37 H37A 100.5 . . ?
C36B C37 C30 122.3(11) . . ?
O16 C8 C9 110.4(2) . . ?
O16 C8 H8 109.0 . . ?
O16 C8 C7 111.9(2) . . ?
C9 C8 H8 109.0 . . ?
C9 C8 C7 107.5(3) . . ?
C7 C8 H8 109.0 . . ?
C37 C36A H36A 109.5 . . ?
C37 C36A H36B 109.5 . . ?
C37 C36A H36C 109.5 . . ?
C11 C6 H6 107.2 . . ?
C7 C6 C11 111.6(2) . . ?
C7 C6 H6 107.2 . . ?
C7 C6 C15 111.4(2) . . ?
C15 C6 C11 112.0(3) . . ?
C15 C6 H6 107.2 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C11 C5 C4 113.6(2) . . ?
C11 C5 H5A 108.8 . . ?
C11 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C27 C32 C40 123.4(3) . . ?
C31 C32 C27 118.4(3) . . ?
C31 C32 C40 118.2(3) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 C8 111.4(2) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C39 C40 H40 107.5 . . ?
C41 C40 C39 110.2(3) . . ?
C41 C40 H40 107.5 . . ?
C32 C40 C39 111.2(3) . . ?
C32 C40 C41 112.6(3) . . ?
C32 C40 H40 107.5 . . ?
C2 C1 H1A 110.9 . . ?
C2 C1 H1B 110.9 . . ?
C9 C1 C2 104.1(2) . . ?
C9 C1 H1A 110.9 . . ?
C9 C1 H1B 110.9 . . ?
H1A C1 H1B 109.0 . . ?
C32 C31 H31 118.4 . . ?
C30 C31 C32 123.2(3) . . ?
C30 C31 H31 118.4 . . ?
C23 C18 C17 122.8(3) . . ?
C23 C18 C19 118.6(3) . . ?
C19 C18 C17 118.6(3) . . ?
C29 C28 C34 114.7(3) . . ?
C29 C28 C27 120.6(3) . . ?
C27 C28 C34 124.7(3) . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C30 C37 119.6(4) . . ?
C29 C30 C31 116.5(3) . . ?
C31 C30 C37 123.8(3) . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C36B H36D 109.5 . . ?
C37 C36B H36E 109.5 . . ?
C37 C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C34 C35A H35D 109.5 . . ?
C34 C35A H35E 109.5 . . ?
C34 C35A H35F 109.5 . . ?
C34 C33B H33D 109.5 . . ?
C34 C33B H33E 109.5 . . ?
C34 C33B H33F 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
O14 H14 N12 0.84 2.21 3.035(3) 168.7 6_557


