# 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_0.3GPa_0.0%P
_database_code_depnum_ccdc_archive 'CCDC 1408903'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#====================================================================
# start Validation Reply Form
_vrf_PLAT029_0.3GPa_0.0%P        
;
PROBLEM: diffrn_measured_fraction_theta_full Low .......      0.301 Note 

RESPONSE: A low fraction of unique reflections is typical for data 
collections in a high-pressure cell. 

;
_vrf_PLAT201_0.3GPa_0.0%P        
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         17 Report

RESPONSE: The treatment of some non-H atoms isotropically is a consequence of 
the high-pressure data collection and the low fraction of unique reflections 
measured. This is not unusual for high-pressure data collections.

;
# end Validation Reply Form
#====================================================================   
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H37 N O3'
_chemical_formula_weight         459.60

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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0695(4)
_cell_length_b                   8.3911(7)
_cell_length_c                   26.115(6)
_cell_angle_alpha                89.456(12)
_cell_angle_beta                 84.079(12)
_cell_angle_gamma                76.113(6)
_cell_volume                     1284.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_pressure       300000
_cell_measurement_reflns_used    683
_cell_measurement_theta_min      6.76
_cell_measurement_theta_max      21.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_ambient_pressure         300000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            5511
_diffrn_reflns_av_unetI/netI     0.1295
_diffrn_reflns_av_R_equivalents  0.1366
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         6.755
_diffrn_reflns_theta_max         24.228
_diffrn_reflns_theta_full        24.228
_diffrn_measured_fraction_theta_max 0.301
_diffrn_measured_fraction_theta_full 0.301
_diffrn_reflns_Laue_measured_fraction_max 0.301
_diffrn_reflns_Laue_measured_fraction_full 0.301
_diffrn_reflns_point_group_measured_fraction_max 0.301
_diffrn_reflns_point_group_measured_fraction_full 0.301
_reflns_number_total             1239
_reflns_number_gt                626
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0928P)²+1.7921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1239
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1794
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_ref         0.2370
_refine_ls_wR_factor_gt          0.1863
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.7704(11) 0.3916(8) 0.5259(8) 0.090(15) Uani 1 1 d . . . . .
H1A H 0.7474 0.4574 0.4990 0.135 Uiso 1 1 calc R U . . .
H1B H 0.6659 0.4312 0.5520 0.135 Uiso 1 1 calc R U . . .
H1C H 0.9089 0.3860 0.5352 0.135 Uiso 1 1 calc R U . . .
O1 O 1.2316(10) 0.8279(9) 0.1988(7) 0.086(13) Uani 1 1 d . . . . .
O2 O 0.5694(10) 0.4871(7) 0.4005(7) 0.092(12) Uani 1 1 d . . . . .
O3 O 0.8440(13) 0.5576(8) 0.4371(8) 0.123(14) Uani 1 1 d . . . . .
C6 C 0.8522(9) 0.9441(6) 0.1799(4) 0.0455(11) Uiso 1 1 d G U . . .
C1 C 0.7972(9) 0.8717(5) 0.1363(4) 0.0455(11) Uiso 1 1 d G U . . .
C2 C 0.6388(9) 0.9678(6) 0.1070(4) 0.0455(11) Uiso 1 1 d G U . . .
H2 H 0.6015 0.9212 0.0780 0.055 Uiso 1 1 d G U . . .
C3 C 0.5344(9) 1.1297(6) 0.1193(4) 0.0455(11) Uiso 1 1 d G U . . .
C4 C 0.5931(9) 1.1972(5) 0.1629(4) 0.0455(11) Uiso 1 1 d G U . . .
H4 H 0.5244 1.3061 0.1718 0.055 Uiso 1 1 d G U . . .
C5 C 0.7518(10) 1.1067(7) 0.1936(4) 0.0455(11) Uiso 1 1 d G U . . .
C7 C 1.0262(15) 0.8424(10) 0.2106(9) 0.049(3) Uiso 1 1 d . . . . .
C8 C 0.9485(9) 0.7626(7) 0.2589(4) 0.0451(11) Uiso 1 1 d G U . . .
C9 C 1.1117(6) 0.6673(7) 0.2875(4) 0.0451(11) Uiso 1 1 d G U . . .
H9 H 1.2657 0.6500 0.2758 0.054 Uiso 1 1 d G U . . .
C10 C 1.0469(8) 0.5986(7) 0.3330(4) 0.0451(11) Uiso 1 1 d G U . . .
H10 H 1.1578 0.5377 0.3522 0.054 Uiso 1 1 d G U . . .
C11 C 0.8177(9) 0.6192(7) 0.3504(4) 0.0451(11) Uiso 1 1 d G U . . .
C12 C 0.6551(6) 0.7108(7) 0.3212(4) 0.0451(11) Uiso 1 1 d G U . . .
H12 H 0.5009 0.7243 0.3322 0.054 Uiso 1 1 d G U . . .
C13 C 0.7200(8) 0.7822(7) 0.2760(4) 0.0451(11) Uiso 1 1 d G U . . .
H13 H 0.6092 0.8439 0.2569 0.054 Uiso 1 1 d G U . . .
C14 C 0.7365(18) 0.5491(11) 0.3994(11) 0.048(3) Uiso 1 1 d . . . . .
C15 C 0.9045(17) 0.6953(11) 0.1207(11) 0.052(3) Uiso 1 1 d . . . . .
H15 H 0.9935 0.6442 0.1483 0.062 Uiso 1 1 calc R U . . .
C16 C 1.061(2) 0.6881(12) 0.0744(13) 0.14(3) Uani 1 1 d . . . . .
H16A H 1.1280 0.5754 0.0647 0.217 Uiso 1 1 calc R U . . .
H16B H 0.9789 0.7422 0.0470 0.217 Uiso 1 1 calc R U . . .
H16C H 1.1784 0.7417 0.0807 0.217 Uiso 1 1 calc R U . . .
C17 C 0.7243(19) 0.5986(11) 0.1140(12) 0.13(2) Uani 1 1 d . . . . .
H17A H 0.6239 0.6059 0.1453 0.196 Uiso 1 1 calc R U . . .
H17B H 0.6378 0.6439 0.0863 0.196 Uiso 1 1 calc R U . . .
H17C H 0.7984 0.4857 0.1063 0.196 Uiso 1 1 calc R U . . .
C18 C 0.3697(15) 1.2342(11) 0.0865(10) 0.050(3) Uiso 1 1 d . . . . .
H18 H 0.2998 1.3380 0.1050 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4975(17) 1.2725(12) 0.0361(12) 0.13(2) Uani 1 1 d . . . . .
H19A H 0.3914 1.3394 0.0152 0.202 Uiso 1 1 calc R U . . .
H19B H 0.6095 1.3302 0.0436 0.202 Uiso 1 1 calc R U . . .
H19C H 0.5719 1.1718 0.0180 0.202 Uiso 1 1 calc R U . . .
C20 C 0.1781(15) 1.1547(12) 0.0739(10) 0.10(2) Uani 1 1 d . . . . .
H20A H 0.0787 1.2272 0.0528 0.143 Uiso 1 1 calc R U . . .
H20B H 0.2433 1.0528 0.0556 0.143 Uiso 1 1 calc R U . . .
H20C H 0.0926 1.1345 0.1052 0.143 Uiso 1 1 calc R U . . .
C21 C 0.8138(16) 1.1862(12) 0.2417(10) 0.055(3) Uiso 1 1 d . . . . .
H21 H 0.8994 1.0980 0.2619 0.067 Uiso 1 1 calc R U . . .
C22 C 0.972(2) 1.2973(15) 0.2237(13) 0.12(2) Uani 1 1 d . . . . .
H22A H 1.1010 1.2353 0.2021 0.183 Uiso 1 1 calc R U . . .
H22B H 0.8907 1.3870 0.2048 0.183 Uiso 1 1 calc R U . . .
H22C H 1.0240 1.3393 0.2531 0.183 Uiso 1 1 calc R U . . .
C23 C 0.608(2) 1.2777(16) 0.2759(14) 0.14(3) Uani 1 1 d . . . . .
H23A H 0.5129 1.2046 0.2864 0.214 Uiso 1 1 calc R U . . .
H23B H 0.6571 1.3196 0.3057 0.214 Uiso 1 1 calc R U . . .
H23C H 0.5239 1.3673 0.2574 0.214 Uiso 1 1 calc R U . . .
C24 C 0.7518(17) 0.2233(12) 0.5113(11) 0.072(3) Uiso 1 1 d . . . . .
H24A H 0.6017 0.2310 0.5004 0.087 Uiso 1 1 calc R U . . .
H24B H 0.8636 0.1823 0.4823 0.087 Uiso 1 1 calc R U . . .
C25 C 0.7876(11) 0.1038(8) 0.5538(5) 0.056(3) Uiso 1 1 d G . . . .
C26 C 0.9690(11) 0.0851(8) 0.5835(6) 0.060(3) Uiso 1 1 d G . . . .
H26 H 1.0706 0.1522 0.5779 0.072 Uiso 1 1 d G U . . .
C27 C 1.0002(11) -0.0322(8) 0.6213(5) 0.077(3) Uiso 1 1 d G . . . .
H27 H 1.1203 -0.0412 0.6414 0.092 Uiso 1 1 d G U . . .
C28 C 0.8584(12) -0.1340(8) 0.6294(5) 0.078(3) Uiso 1 1 d G . . . .
H28 H 0.8830 -0.2143 0.6544 0.093 Uiso 1 1 d G U . . .
C29 C 0.6785(11) -0.1181(8) 0.6006(6) 0.077(3) Uiso 1 1 d G . . . .
H29 H 0.5804 -0.1879 0.6060 0.092 Uiso 1 1 d G U . . .
C30 C 0.6425(11) 0.0016(8) 0.5635(5) 0.073(3) Uiso 1 1 d G . . . .
H30 H 0.5175 0.0131 0.5448 0.087 Uiso 1 1 d G U . . .


_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
N1 C24 1.499(15) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O1 C7 1.230(10) . ?
O2 C14 1.244(11) . ?
O3 C14 1.25(3) . ?
C6 C5 1.3879 . ?
C6 C1 1.4011 . ?
C6 C7 1.489(15) . ?
C1 C2 1.3879 . ?
C1 C15 1.509(13) . ?
C2 C3 1.3795 . ?
C2 H2 0.9299 . ?
C3 C4 1.3912 . ?
C3 C18 1.499(17) . ?
C4 C5 1.3945 . ?
C4 H4 0.9298 . ?
C5 C21 1.55(2) . ?
C7 C8 1.51(2) . ?
C8 C13 1.3835 . ?
C8 C9 1.3928 . ?
C9 C10 1.3766 . ?
C9 H9 0.9300 . ?
C10 C11 1.3885 . ?
C10 H10 0.9300 . ?
C11 C12 1.3886 . ?
C11 C14 1.49(2) . ?
C12 C13 1.3834 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.45(3) . ?
C15 C17 1.533(15) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.53(3) . ?
C18 C20 1.537(16) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.51(3) . ?
C21 C22 1.530(16) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.49(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.3746 . ?
C25 C26 1.3893 . ?
C26 C27 1.3821 . ?
C26 H26 0.9299 . ?
C27 C28 1.3516 . ?
C27 H27 0.9300 . ?
C28 C29 1.3687 . ?
C28 H28 0.9302 . ?
C29 C30 1.3846 . ?
C29 H29 0.9299 . ?
C30 H30 0.9300 . ?

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
C24 N1 H1A 109.5 . . ?
C24 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C24 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 C6 C1 121.3 . . ?
C5 C6 C7 120.7(8) . . ?
C1 C6 C7 118.0(8) . . ?
C2 C1 C6 117.9 . . ?
C2 C1 C15 119.9(10) . . ?
C6 C1 C15 122.2(10) . . ?
C3 C2 C1 122.7 . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 117.7 . . ?
C2 C3 C18 122.3(9) . . ?
C4 C3 C18 119.9(9) . . ?
C3 C4 C5 122.1 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 118.2 . . ?
C6 C5 C21 121.1(5) . . ?
C4 C5 C21 120.7(5) . . ?
O1 C7 C6 121.5(14) . . ?
O1 C7 C8 119.2(12) . . ?
C6 C7 C8 119.2(8) . . ?
C13 C8 C9 118.9 . . ?
C13 C8 C7 122.0(5) . . ?
C9 C8 C7 119.1(5) . . ?
C10 C9 C8 120.6 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.7 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 118.7 . . ?
C10 C11 C14 123.3(6) . . ?
C12 C11 C14 118.0(6) . . ?
C13 C12 C11 120.7 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 120.4 . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O2 C14 O3 124(2) . . ?
O2 C14 C11 119.3(19) . . ?
O3 C14 C11 116.4(10) . . ?
C16 C15 C1 110.1(9) . . ?
C16 C15 C17 112(2) . . ?
C1 C15 C17 111.9(8) . . ?
C16 C15 H15 107.7 . . ?
C1 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 C19 109.7(8) . . ?
C3 C18 C20 113.4(8) . . ?
C19 C18 C20 108.8(19) . . ?
C3 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 111.6(12) . . ?
C23 C21 C5 113.3(11) . . ?
C22 C21 C5 108.4(18) . . ?
C23 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C5 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N1 113.6(17) . . ?
C25 C24 H24A 108.9 . . ?
N1 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
N1 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C30 C25 C26 117.4 . . ?
C30 C25 C24 119.7(6) . . ?
C26 C25 C24 122.9(6) . . ?
C27 C26 C25 120.7 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.8 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.4 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?

_refine_diff_density_max         0.159
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.029

####################################################################### 
# 
# 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_0.3GPa_19.7%P
_database_code_depnum_ccdc_archive 'CCDC 1408904'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#====================================================================
# start Validation Reply Form
_vrf_PLAT029_0.3GPa_19.7%P       
;
PROBLEM: diffrn_measured_fraction_theta_full Low .......      0.302 Note 

RESPONSE: A low fraction of unique reflections is typical for data 
collections in a high-pressure cell. 

;
_vrf_PLAT201_0.3GPa_19.7%P       
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         24 Report

RESPONSE: The treatment of some non-H atoms isotropically is a consequence of 
the high-pressure data collection and the low fraction of unique reflections 
measured. This is not unusual for high-pressure data collections.
;

# end Validation Reply Form
#====================================================================  

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H37 N O3'
_chemical_formula_weight         459.60

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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0634(5)
_cell_length_b                   8.4240(8)
_cell_length_c                   26.071(6)
_cell_angle_alpha                89.426(14)
_cell_angle_beta                 83.996(13)
_cell_angle_gamma                76.122(8)
_cell_volume                     1285.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_pressure       300000
_cell_measurement_reflns_used    644
_cell_measurement_theta_min      6.72
_cell_measurement_theta_max      21.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_ambient_pressure         300000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            5482
_diffrn_reflns_av_unetI/netI     0.1413
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         6.740
_diffrn_reflns_theta_max         24.136
_diffrn_reflns_theta_full        24.136
_diffrn_measured_fraction_theta_max 0.302
_diffrn_measured_fraction_theta_full 0.302
_diffrn_reflns_Laue_measured_fraction_max 0.302
_diffrn_reflns_Laue_measured_fraction_full 0.302
_diffrn_reflns_point_group_measured_fraction_max 0.302
_diffrn_reflns_point_group_measured_fraction_full 0.302
_reflns_number_total             1238
_reflns_number_gt                603
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²+1.9165P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1238
_refine_ls_number_parameters     127
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.2094
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.2827
_refine_ls_wR_factor_gt          0.2188
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.7712(12) 0.3913(9) 0.5251(8) 0.087(16) Uani 1 1 d . . . A 1
H1A H 0.7496 0.4564 0.4980 0.131 Uiso 1 1 calc R U . A 1
H1B H 0.6653 0.4311 0.5510 0.131 Uiso 1 1 calc R U . A 1
H1C H 0.9092 0.3860 0.5348 0.131 Uiso 1 1 calc R U . A 1
O1 O 1.2283(16) 0.8407(14) 0.2001(10) 0.062(4) Uiso 0.803(16) 1 d . U P B 1
O2 O 0.5697(10) 0.4879(8) 0.4010(7) 0.100(13) Uani 1 1 d . . . B 1
O3 O 0.8465(14) 0.5571(10) 0.4377(8) 0.123(16) Uani 1 1 d . . . B 1
C6 C 0.8486(10) 0.9456(7) 0.1796(4) 0.0515(14) Uiso 1 1 d DG U . B 1
C1 C 0.7936(10) 0.8740(5) 0.1359(5) 0.0515(14) Uiso 1 1 d DG U . B 1
C2 C 0.6356(10) 0.9702(7) 0.1066(4) 0.0515(14) Uiso 1 1 d DG U . B 1
H2 H 0.5983 0.9241 0.0775 0.062 Uiso 1 1 d G U . B 1
C3 C 0.5315(10) 1.1316(7) 0.1190(4) 0.0515(14) Uiso 1 1 d G U . B 1
C4 C 0.5902(10) 1.1983(6) 0.1627(5) 0.0515(14) Uiso 1 1 d G U . B 1
H4 H 0.5217 1.3068 0.1718 0.062 Uiso 1 1 d G U . B 1
C5 C 0.7485(11) 1.1076(8) 0.1935(4) 0.0515(14) Uiso 1 1 d DG U . B 1
C7 C 1.0243(18) 0.8484(14) 0.2101(11) 0.035(4) Uiso 0.803(16) 1 d . U P B 1
C8 C 0.9459(10) 0.7624(8) 0.2588(4) 0.0470(13) Uiso 1 1 d DG U . B 1
C9 C 1.1090(7) 0.6669(8) 0.2873(5) 0.0470(13) Uiso 1 1 d G U . B 1
H9 H 1.2631 0.6492 0.2755 0.056 Uiso 1 1 d G U . B 1
C10 C 1.0440(9) 0.5984(8) 0.3328(5) 0.0470(13) Uiso 1 1 d G U . B 1
H10 H 1.1548 0.5372 0.3519 0.056 Uiso 1 1 d G U . B 1
C11 C 0.8145(10) 0.6196(8) 0.3504(4) 0.0470(13) Uiso 1 1 d G U . B 1
C12 C 0.6519(7) 0.7115(8) 0.3213(5) 0.0470(13) Uiso 1 1 d G U . B 1
H12 H 0.4976 0.7254 0.3323 0.056 Uiso 1 1 d G U . B 1
C13 C 0.7171(9) 0.7827(8) 0.2760(5) 0.0470(13) Uiso 1 1 d G U . B 1
H13 H 0.6064 0.8445 0.2569 0.056 Uiso 1 1 d G U . B 1
C14 C 0.741(2) 0.5504(12) 0.4007(11) 0.044(3) Uiso 1 1 d . . . B 1
C15 C 0.905(2) 0.6945(14) 0.1140(15) 0.041(4) Uiso 0.803(16) 1 d . U P B 1
H15 H 0.9957 0.6420 0.1412 0.049 Uiso 0.803(16) 1 calc R U P B 1
C16 C 1.058(3) 0.6854(18) 0.0729(17) 0.068(5) Uiso 0.803(16) 1 d . U P B 1
H16A H 1.1613 0.7518 0.0788 0.102 Uiso 0.803(16) 1 calc R U P B 1
H16B H 1.1414 0.5739 0.0671 0.102 Uiso 0.803(16) 1 calc R U P B 1
H16C H 0.9803 0.7241 0.0432 0.102 Uiso 0.803(16) 1 calc R U P B 1
C17 C 0.725(3) 0.5960(16) 0.1117(13) 0.064(4) Uiso 0.803(16) 1 d . U P B 1
H17A H 0.6247 0.6119 0.1433 0.097 Uiso 0.803(16) 1 calc R U P B 1
H17B H 0.6375 0.6322 0.0833 0.097 Uiso 0.803(16) 1 calc R U P B 1
H17C H 0.7985 0.4820 0.1071 0.097 Uiso 0.803(16) 1 calc R U P B 1
C18 C 0.3686(16) 1.2341(12) 0.0829(10) 0.052(3) Uiso 1 1 d . . . B 1
H18 H 0.2947 1.3374 0.1012 0.063 Uiso 1 1 calc R U . B 1
C19 C 0.4967(19) 1.2748(14) 0.0364(12) 0.077(4) Uiso 1 1 d . . . B 1
H19A H 0.6140 1.3246 0.0456 0.115 Uiso 1 1 calc R U . B 1
H19B H 0.5652 1.1769 0.0164 0.115 Uiso 1 1 calc R U . B 1
H19C H 0.3954 1.3495 0.0164 0.115 Uiso 1 1 calc R U . B 1
C20 C 0.1787(17) 1.1541(13) 0.0710(11) 0.073(4) Uiso 1 1 d . . . B 1
H20A H 0.0987 1.1294 0.1027 0.110 Uiso 1 1 calc R U . B 1
H20B H 0.0740 1.2276 0.0513 0.110 Uiso 1 1 calc R U . B 1
H20C H 0.2438 1.0549 0.0514 0.110 Uiso 1 1 calc R U . B 1
C21 C 0.8071(17) 1.1882(13) 0.2412(11) 0.060(3) Uiso 1 1 d . . . B 1
H21 H 0.8928 1.1007 0.2616 0.072 Uiso 1 1 calc R U . B 1
C22 C 0.969(2) 1.2965(18) 0.2222(15) 0.123(6) Uiso 1 1 d . . . B 1
H22A H 1.0961 1.2330 0.2003 0.185 Uiso 1 1 calc R U . B 1
H22B H 0.8887 1.3862 0.2032 0.185 Uiso 1 1 calc R U . B 1
H22C H 1.0242 1.3381 0.2513 0.185 Uiso 1 1 calc R U . B 1
C23 C 0.608(2) 1.2778(17) 0.2752(14) 0.110(5) Uiso 1 1 d . . . B 1
H23A H 0.6584 1.3242 0.3039 0.164 Uiso 1 1 calc R U . B 1
H23B H 0.5181 1.3636 0.2562 0.164 Uiso 1 1 calc R U . B 1
H23C H 0.5162 1.2040 0.2875 0.164 Uiso 1 1 calc R U . B 1
C24 C 0.7534(19) 0.2246(13) 0.5107(12) 0.073(4) Uiso 1 1 d . . . A 1
H24A H 0.8667 0.1837 0.4818 0.088 Uiso 1 1 calc R U . A 1
H24B H 0.6040 0.2323 0.4993 0.088 Uiso 1 1 calc R U . A 1
C25 C 0.7870(13) 0.1042(9) 0.5535(6) 0.056(3) Uiso 1 1 d G . . A 1
C26 C 0.9683(12) 0.0859(9) 0.5833(7) 0.061(3) Uiso 1 1 d G . . A 1
H26 H 1.0691 0.1535 0.5778 0.073 Uiso 1 1 d G U . A 1
C27 C 1.0003(13) -0.0315(9) 0.6209(6) 0.076(4) Uiso 1 1 d G . . A 1
H27 H 1.1203 -0.0403 0.6411 0.091 Uiso 1 1 d G U . A 1
C28 C 0.8596(13) -0.1339(9) 0.6288(6) 0.079(4) Uiso 1 1 d G . . A 1
H28 H 0.8848 -0.2143 0.6537 0.095 Uiso 1 1 d G U . A 1
C29 C 0.6799(13) -0.1185(10) 0.6000(6) 0.080(4) Uiso 1 1 d G . . A 1
H29 H 0.5825 -0.1886 0.6053 0.096 Uiso 1 1 d G U . A 1
C30 C 0.6429(12) 0.0014(9) 0.5630(6) 0.077(4) Uiso 1 1 d G . . A 1
H30 H 0.5181 0.0126 0.5443 0.093 Uiso 1 1 d G U . A 1
C7P C 0.993(5) 0.794(3) 0.2015(7) 0.059(11) Uiso 0.197(16) 1 d D U P B 2
C15P C 0.943(9) 0.712(3) 0.1497(17) 0.053(11) Uiso 0.197(16) 1 d D U P B 2
C16P C 1.135(10) 0.710(6) 0.106(4) 0.053(9) Uiso 0.197(16) 1 d D U P B 2
H16D H 1.2344 0.7738 0.1171 0.079 Uiso 0.197(16) 1 calc R U P B 2
H16E H 1.2201 0.5997 0.0993 0.079 Uiso 0.197(16) 1 calc R U P B 2
H16F H 1.0703 0.7561 0.0760 0.079 Uiso 0.197(16) 1 calc R U P B 2
C17P C 0.832(10) 0.605(6) 0.120(3) 0.055(9) Uiso 0.197(16) 1 d D U P B 2
H17D H 0.6991 0.5875 0.1399 0.082 Uiso 0.197(16) 1 calc R U P B 2
H17E H 0.7890 0.6587 0.0882 0.082 Uiso 0.197(16) 1 calc R U P B 2
H17F H 0.9388 0.5022 0.1116 0.082 Uiso 0.197(16) 1 calc R U P B 2
O1P O 1.232(5) 0.781(5) 0.185(3) 0.043(8) Uiso 0.197(16) 1 d D U P B 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
N1 C24 1.488(16) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O1 C7 1.223(13) . ?
O2 C14 1.272(12) . ?
O3 C14 1.22(3) . ?
C6 C5 1.3885 . ?
C6 C1 1.4009 . ?
C6 C7 1.478(18) . ?
C1 C2 1.3874 . ?
C1 C15 1.59(2) . ?
C2 C3 1.3800 . ?
C2 H2 0.9297 . ?
C3 C4 1.3909 . ?
C3 C18 1.542(18) . ?
C4 C5 1.3941 . ?
C4 H4 0.9301 . ?
C5 C21 1.54(3) . ?
C7 C8 1.54(2) . ?
C8 C13 1.3830 . ?
C8 C9 1.3923 . ?
C9 C10 1.3760 . ?
C9 H9 0.9297 . ?
C10 C11 1.3881 . ?
C10 H10 0.9297 . ?
C11 C12 1.3882 . ?
C11 C14 1.50(3) . ?
C12 C13 1.3829 . ?
C12 H12 0.9297 . ?
C13 H13 0.9297 . ?
C15 C16 1.33(4) . ?
C15 C17 1.53(2) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.45(3) . ?
C18 C20 1.526(16) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.47(3) . ?
C21 C22 1.538(19) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.50(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.3746 . ?
C25 C26 1.3887 . ?
C26 C27 1.3818 . ?
C26 H26 0.9300 . ?
C27 C28 1.3516 . ?
C27 H27 0.9296 . ?
C28 C29 1.3682 . ?
C28 H28 0.9301 . ?
C29 C30 1.3844 . ?
C29 H29 0.9300 . ?
C30 H30 0.9295 . ?
C7P O1P 1.448(10) . ?
C7P C15P 1.613(10) . ?
C15P C17P 1.510(11) . ?
C15P C16P 1.533(11) . ?
C16P H16D 0.9600 . ?
C16P H16E 0.9600 . ?
C16P H16F 0.9600 . ?
C17P H17D 0.9600 . ?
C17P H17E 0.9600 . ?
C17P H17F 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
C24 N1 H1A 109.5 . . ?
C24 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C24 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 C6 C1 121.4 . . ?
C5 C6 C7 119.5(10) . . ?
C1 C6 C7 119.1(10) . . ?
C2 C1 C6 117.9 . . ?
C2 C1 C15 115.6(12) . . ?
C6 C1 C15 126.4(11) . . ?
C3 C2 C1 122.7 . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 117.7 . . ?
C2 C3 C18 119.8(9) . . ?
C4 C3 C18 122.3(9) . . ?
C3 C4 C5 122.0 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 118.3 . . ?
C6 C5 C21 122.1(6) . . ?
C4 C5 C21 119.7(6) . . ?
O1 C7 C6 122.8(18) . . ?
O1 C7 C8 118.5(16) . . ?
C6 C7 C8 118.6(9) . . ?
C13 C8 C9 118.9 . . ?
C13 C8 C7 121.6(6) . . ?
C9 C8 C7 119.4(6) . . ?
C10 C9 C8 120.6 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.7 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 118.7 . . ?
C10 C11 C14 121.3(6) . . ?
C12 C11 C14 120.0(6) . . ?
C13 C12 C11 120.7 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 120.4 . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O3 C14 O2 125(2) . . ?
O3 C14 C11 119.1(12) . . ?
O2 C14 C11 116.0(19) . . ?
C16 C15 C17 117(3) . . ?
C16 C15 C1 114.9(14) . . ?
C17 C15 C1 111.3(12) . . ?
C16 C15 H15 103.9 . . ?
C17 C15 H15 103.9 . . ?
C1 C15 H15 103.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 112(2) . . ?
C19 C18 C3 110.5(9) . . ?
C20 C18 C3 113.0(9) . . ?
C19 C18 H18 106.9 . . ?
C20 C18 H18 106.9 . . ?
C3 C18 H18 106.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C5 114.6(12) . . ?
C23 C21 C22 112.6(14) . . ?
C5 C21 C22 107(2) . . ?
C23 C21 H21 107.3 . . ?
C5 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C25 114.1(18) . . ?
N1 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
N1 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C30 C25 C26 117.4 . . ?
C30 C25 C24 120.3(7) . . ?
C26 C25 C24 122.2(7) . . ?
C27 C26 C25 120.7 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.9 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.4 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O1P C7P C15P 95(4) . . ?
C17P C15P C16P 93(4) . . ?
C17P C15P C7P 155(6) . . ?
C16P C15P C7P 110(5) . . ?
C15P C16P H16D 109.5 . . ?
C15P C16P H16E 109.5 . . ?
H16D C16P H16E 109.5 . . ?
C15P C16P H16F 109.5 . . ?
H16D C16P H16F 109.5 . . ?
H16E C16P H16F 109.5 . . ?
C15P C17P H17D 109.5 . . ?
C15P C17P H17E 109.5 . . ?
H17D C17P H17E 109.5 . . ?
C15P C17P H17F 109.5 . . ?
H17D C17P H17F 109.5 . . ?
H17E C17P H17F 109.5 . . ?

_refine_diff_density_max         0.188
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.034

####################################################################### 
# 
# 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_0.3GPa_28.9%P
_database_code_depnum_ccdc_archive 'CCDC 1408905'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#====================================================================
# start Validation Reply Form
_vrf_PLAT029_0.3GPa_28.9%P       
;
PROBLEM: diffrn_measured_fraction_theta_full Low .......      0.300 Note 

RESPONSE: A low fraction of unique reflections is typical for data 
collections in a high-pressure cell. 

;
_vrf_PLAT201_0.3GPa_28.9%P       
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         24 Report

RESPONSE: The treatment of some non-H atoms isotropically is a consequence of 
the high-pressure data collection and the low fraction of unique reflections 
measured. This is not unusual for high-pressure data collections.

;
# end Validation Reply Form
#====================================================================  
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H37 N O3'
_chemical_formula_weight         459.60

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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0554(4)
_cell_length_b                   8.4590(4)
_cell_length_c                   25.964(6)
_cell_angle_alpha                89.446(9)
_cell_angle_beta                 83.899(11)
_cell_angle_gamma                76.113(5)
_cell_volume                     1283.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_pressure       300000
_cell_measurement_reflns_used    503
_cell_measurement_theta_min      6.71
_cell_measurement_theta_max      18.95

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_ambient_pressure         300000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            5436
_diffrn_reflns_av_unetI/netI     0.1438
_diffrn_reflns_av_R_equivalents  0.1424
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         6.791
_diffrn_reflns_theta_max         24.135
_diffrn_reflns_theta_full        24.135
_diffrn_measured_fraction_theta_max 0.300
_diffrn_measured_fraction_theta_full 0.300
_diffrn_reflns_Laue_measured_fraction_max 0.300
_diffrn_reflns_Laue_measured_fraction_full 0.300
_diffrn_reflns_point_group_measured_fraction_max 0.300
_diffrn_reflns_point_group_measured_fraction_full 0.300
_reflns_number_total             1226
_reflns_number_gt                561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1470P)²+2.1811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1226
_refine_ls_number_parameters     127
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.2241
_refine_ls_R_factor_gt           0.1087
_refine_ls_wR_factor_ref         0.3392
_refine_ls_wR_factor_gt          0.2639
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.7732(14) 0.3902(10) 0.5233(9) 0.076(19) Uani 1 1 d . . . A 1
H1A H 0.7492 0.4528 0.4957 0.115 Uiso 1 1 calc R U . A 1
H1B H 0.6695 0.4321 0.5496 0.115 Uiso 1 1 calc R U . A 1
H1C H 0.9127 0.3858 0.5321 0.115 Uiso 1 1 calc R U . A 1
O1 O 1.223(2) 0.8493(17) 0.2012(13) 0.069(4) Uiso 0.711(18) 1 d . U P B 1
O2 O 0.5668(12) 0.4902(9) 0.4017(9) 0.144(13) Uani 1 1 d . U . B 1
O3 O 0.8458(16) 0.5569(11) 0.4364(10) 0.155(13) Uani 1 1 d . U . B 1
C6 C 0.8426(12) 0.9497(9) 0.1789(5) 0.0662(17) Uiso 1 1 d DG U . B 1
C1 C 0.7910(12) 0.8767(7) 0.1350(5) 0.0662(17) Uiso 1 1 d DG U . B 1
C2 C 0.6335(12) 0.9708(9) 0.1051(5) 0.0662(17) Uiso 1 1 d DG U . B 1
H2 H 0.5984 0.9238 0.0758 0.079 Uiso 1 1 d G U . B 1
C3 C 0.5267(11) 1.1314(8) 0.1171(5) 0.0662(17) Uiso 1 1 d G U . B 1
C4 C 0.5821(12) 1.1995(7) 0.1611(5) 0.0662(17) Uiso 1 1 d G U . B 1
H4 H 0.5117 1.3075 0.1698 0.079 Uiso 1 1 d G U . B 1
C5 C 0.7397(13) 1.1110(10) 0.1924(5) 0.0662(17) Uiso 1 1 d DG U . B 1
C7 C 1.019(2) 0.8501(19) 0.2100(15) 0.048(5) Uiso 0.711(18) 1 d . U P B 1
C8 C 0.9420(12) 0.7608(9) 0.2562(5) 0.0588(16) Uiso 1 1 d DG U . B 1
C9 C 1.1064(8) 0.6666(9) 0.2847(6) 0.0588(16) Uiso 1 1 d G U . B 1
H9 H 1.2605 0.6492 0.2726 0.071 Uiso 1 1 d G U . B 1
C10 C 1.0427(10) 0.5989(9) 0.3307(5) 0.0588(16) Uiso 1 1 d G U . B 1
H10 H 1.1544 0.5387 0.3498 0.071 Uiso 1 1 d G U . B 1
C11 C 0.8133(12) 0.6197(9) 0.3488(5) 0.0588(16) Uiso 1 1 d G U . B 1
C12 C 0.6494(8) 0.7103(9) 0.3196(5) 0.0588(16) Uiso 1 1 d G U . B 1
H12 H 0.4951 0.7238 0.3310 0.071 Uiso 1 1 d G U . B 1
C13 C 0.7132(10) 0.7805(9) 0.2739(5) 0.0588(16) Uiso 1 1 d G U . B 1
H13 H 0.6016 0.8415 0.2548 0.071 Uiso 1 1 d G U . B 1
C14 C 0.738(2) 0.5479(14) 0.3988(13) 0.054(4) Uiso 1 1 d . . . B 1
C15 C 0.896(3) 0.6961(18) 0.1189(18) 0.052(5) Uiso 0.711(18) 1 d . U P B 1
H15 H 0.9831 0.6445 0.1468 0.062 Uiso 0.711(18) 1 calc R U P B 1
C16 C 1.055(4) 0.686(2) 0.073(2) 0.080(6) Uiso 0.711(18) 1 d . U P B 1
H16A H 1.1654 0.7466 0.0783 0.119 Uiso 0.711(18) 1 calc R U P B 1
H16B H 1.1310 0.5739 0.0655 0.119 Uiso 0.711(18) 1 calc R U P B 1
H16C H 0.9730 0.7301 0.0442 0.119 Uiso 0.711(18) 1 calc R U P B 1
C17 C 0.719(3) 0.601(2) 0.1113(19) 0.077(5) Uiso 0.711(18) 1 d . U P B 1
H17A H 0.6148 0.6090 0.1423 0.115 Uiso 0.711(18) 1 calc R U P B 1
H17B H 0.6361 0.6449 0.0828 0.115 Uiso 0.711(18) 1 calc R U P B 1
H17C H 0.7942 0.4887 0.1041 0.115 Uiso 0.711(18) 1 calc R U P B 1
C18 C 0.3612(19) 1.2318(14) 0.0832(12) 0.067(4) Uiso 1 1 d . . . B 1
H18 H 0.2889 1.3330 0.1027 0.080 Uiso 1 1 calc R U . B 1
C19 C 0.488(2) 1.2791(16) 0.0363(14) 0.092(5) Uiso 1 1 d . . . B 1
H19A H 0.6081 1.3255 0.0461 0.138 Uiso 1 1 calc R U . B 1
H19B H 0.5539 1.1846 0.0146 0.138 Uiso 1 1 calc R U . B 1
H19C H 0.3859 1.3579 0.0177 0.138 Uiso 1 1 calc R U . B 1
C20 C 0.174(2) 1.1592(15) 0.0716(12) 0.086(4) Uiso 1 1 d . . . B 1
H20A H 0.0968 1.1308 0.1034 0.129 Uiso 1 1 calc R U . B 1
H20B H 0.0668 1.2363 0.0535 0.129 Uiso 1 1 calc R U . B 1
H20C H 0.2348 1.0631 0.0504 0.129 Uiso 1 1 calc R U . B 1
C21 C 0.801(2) 1.1864(17) 0.2398(14) 0.087(5) Uiso 1 1 d . . . B 1
H21 H 0.8779 1.0974 0.2609 0.105 Uiso 1 1 calc R U . B 1
C22 C 0.967(3) 1.294(2) 0.225(2) 0.159(8) Uiso 1 1 d . . . B 1
H22A H 1.0983 1.2322 0.2042 0.239 Uiso 1 1 calc R U . B 1
H22B H 0.8924 1.3860 0.2066 0.239 Uiso 1 1 calc R U . B 1
H22C H 1.0139 1.3307 0.2564 0.239 Uiso 1 1 calc R U . B 1
C23 C 0.601(3) 1.280(2) 0.2719(17) 0.131(6) Uiso 1 1 d . . . B 1
H23A H 0.6500 1.3249 0.3013 0.196 Uiso 1 1 calc R U . B 1
H23B H 0.5197 1.3666 0.2520 0.196 Uiso 1 1 calc R U . B 1
H23C H 0.5032 1.2100 0.2835 0.196 Uiso 1 1 calc R U . B 1
C24 C 0.754(2) 0.2254(15) 0.5110(13) 0.085(4) Uiso 1 1 d . . . A 1
H24A H 0.8642 0.1838 0.4815 0.102 Uiso 1 1 calc R U . A 1
H24B H 0.6029 0.2336 0.5003 0.102 Uiso 1 1 calc R U . A 1
C25 C 0.7891(15) 0.1033(10) 0.5529(7) 0.066(3) Uiso 1 1 d G . . A 1
C26 C 0.9707(14) 0.0843(11) 0.5827(8) 0.073(4) Uiso 1 1 d G . . A 1
H26 H 1.0730 0.1505 0.5769 0.087 Uiso 1 1 d G U . A 1
C27 C 1.0011(15) -0.0318(11) 0.6208(7) 0.095(5) Uiso 1 1 d G . . A 1
H27 H 1.1214 -0.0410 0.6410 0.114 Uiso 1 1 d G U . A 1
C28 C 0.8583(16) -0.1323(11) 0.6291(7) 0.091(5) Uiso 1 1 d G . . A 1
H28 H 0.8823 -0.2118 0.6542 0.109 Uiso 1 1 d G U . A 1
C29 C 0.6780(15) -0.1162(11) 0.6002(7) 0.097(5) Uiso 1 1 d G . . A 1
H29 H 0.5792 -0.1850 0.6057 0.116 Uiso 1 1 d G U . A 1
C30 C 0.6428(14) 0.0024(11) 0.5628(7) 0.082(4) Uiso 1 1 d G . . A 1
H30 H 0.5176 0.0140 0.5440 0.098 Uiso 1 1 d G U . A 1
C7P C 0.995(4) 0.801(3) 0.1997(7) 0.062(10) Uiso 0.289(18) 1 d D U P B 2
C15P C 0.962(6) 0.722(2) 0.1456(15) 0.064(10) Uiso 0.289(18) 1 d D U P B 2
C16P C 1.144(7) 0.711(5) 0.099(2) 0.060(8) Uiso 0.289(18) 1 d D U P B 2
H16D H 1.2287 0.7918 0.1030 0.091 Uiso 0.289(18) 1 calc R U P B 2
H16E H 1.2456 0.6048 0.0974 0.091 Uiso 0.289(18) 1 calc R U P B 2
H16F H 1.0704 0.7302 0.0678 0.091 Uiso 0.289(18) 1 calc R U P B 2
C17P C 0.827(8) 0.596(5) 0.140(4) 0.074(9) Uiso 0.289(18) 1 d D U P B 2
H17D H 0.7133 0.6034 0.1693 0.111 Uiso 0.289(18) 1 calc R U P B 2
H17E H 0.7528 0.6146 0.1088 0.111 Uiso 0.289(18) 1 calc R U P B 2
H17F H 0.9280 0.4891 0.1384 0.111 Uiso 0.289(18) 1 calc R U P B 2
O1P O 1.236(4) 0.786(4) 0.185(2) 0.054(7) Uiso 0.289(18) 1 d D U P B 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
N1 C24 1.469(18) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O1 C7 1.226(17) . ?
O2 C14 1.245(13) . ?
O3 C14 1.24(3) . ?
C6 C5 1.3879 . ?
C6 C1 1.4006 . ?
C6 C7 1.50(2) . ?
C1 C2 1.3877 . ?
C1 C15 1.55(2) . ?
C2 C3 1.3796 . ?
C2 H2 0.9295 . ?
C3 C4 1.3905 . ?
C3 C18 1.51(2) . ?
C4 C5 1.3944 . ?
C4 H4 0.9297 . ?
C5 C21 1.51(3) . ?
C7 C8 1.50(3) . ?
C8 C13 1.3830 . ?
C8 C9 1.3927 . ?
C9 C10 1.3763 . ?
C9 H9 0.9297 . ?
C10 C11 1.3880 . ?
C10 H10 0.9300 . ?
C11 C12 1.3885 . ?
C11 C14 1.50(3) . ?
C12 C13 1.3833 . ?
C12 H12 0.9297 . ?
C13 H13 0.9300 . ?
C15 C16 1.44(6) . ?
C15 C17 1.51(3) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.474(17) . ?
C18 C19 1.47(4) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.45(3) . ?
C21 C22 1.53(2) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.49(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.3744 . ?
C25 C26 1.3887 . ?
C26 C27 1.3824 . ?
C26 H26 0.9298 . ?
C27 C28 1.3514 . ?
C27 H27 0.9297 . ?
C28 C29 1.3682 . ?
C28 H28 0.9303 . ?
C29 C30 1.3849 . ?
C29 H29 0.9298 . ?
C30 H30 0.9296 . ?
C7P O1P 1.447(10) . ?
C7P C15P 1.612(10) . ?
C15P C17P 1.509(10) . ?
C15P C16P 1.532(11) . ?
C16P H16D 0.9600 . ?
C16P H16E 0.9600 . ?
C16P H16F 0.9600 . ?
C17P H17D 0.9600 . ?
C17P H17E 0.9600 . ?
C17P H17F 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
C24 N1 H1A 109.5 . . ?
C24 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C24 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 C6 C1 121.3 . . ?
C5 C6 C7 120.7(12) . . ?
C1 C6 C7 117.9(13) . . ?
C2 C1 C6 117.9 . . ?
C2 C1 C15 118.6(15) . . ?
C6 C1 C15 123.5(15) . . ?
C3 C2 C1 122.7 . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 117.7 . . ?
C2 C3 C18 121.6(11) . . ?
C4 C3 C18 120.7(11) . . ?
C3 C4 C5 122.1 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 118.3 . . ?
C6 C5 C21 120.0(8) . . ?
C4 C5 C21 121.7(8) . . ?
O1 C7 C6 122(2) . . ?
O1 C7 C8 119(2) . . ?
C6 C7 C8 118.7(12) . . ?
C13 C8 C9 118.9 . . ?
C13 C8 C7 122.1(7) . . ?
C9 C8 C7 118.8(8) . . ?
C10 C9 C8 120.6 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.6 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 118.7 . . ?
C10 C11 C14 121.9(7) . . ?
C12 C11 C14 119.4(7) . . ?
C13 C12 C11 120.7 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.6 . . ?
C8 C13 C12 120.4 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
O3 C14 O2 123(2) . . ?
O3 C14 C11 117.5(13) . . ?
O2 C14 C11 119(2) . . ?
C16 C15 C17 110(4) . . ?
C16 C15 C1 110.2(15) . . ?
C17 C15 C1 113.6(13) . . ?
C16 C15 H15 107.4 . . ?
C17 C15 H15 107.4 . . ?
C1 C15 H15 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 113(2) . . ?
C20 C18 C3 115.1(11) . . ?
C19 C18 C3 109.6(11) . . ?
C20 C18 H18 106.2 . . ?
C19 C18 H18 106.2 . . ?
C3 C18 H18 106.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C5 113.0(15) . . ?
C23 C21 C22 109.4(18) . . ?
C5 C21 C22 112(3) . . ?
C23 C21 H21 107.5 . . ?
C5 C21 H21 107.5 . . ?
C22 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C25 117(2) . . ?
N1 C24 H24A 108.0 . . ?
C25 C24 H24A 108.0 . . ?
N1 C24 H24B 108.0 . . ?
C25 C24 H24B 108.0 . . ?
H24A C24 H24B 107.3 . . ?
C30 C25 C26 117.4 . . ?
C30 C25 C24 120.6(8) . . ?
C26 C25 C24 122.0(8) . . ?
C27 C26 C25 120.7 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.9 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.5 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.4 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O1P C7P C15P 93(3) . . ?
C17P C15P C16P 110(4) . . ?
C17P C15P C7P 125(6) . . ?
C16P C15P C7P 120(4) . . ?
C15P C16P H16D 109.5 . . ?
C15P C16P H16E 109.5 . . ?
H16D C16P H16E 109.5 . . ?
C15P C16P H16F 109.5 . . ?
H16D C16P H16F 109.5 . . ?
H16E C16P H16F 109.5 . . ?
C15P C17P H17D 109.5 . . ?
C15P C17P H17E 109.5 . . ?
H17D C17P H17E 109.5 . . ?
C15P C17P H17F 109.5 . . ?
H17D C17P H17F 109.5 . . ?
H17E C17P H17F 109.5 . . ?

_refine_diff_density_max         0.166
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_0.3GPa_38%P
_database_code_depnum_ccdc_archive 'CCDC 1408906'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#====================================================================
# start Validation Reply Form
_vrf_ATOM007_0.3GPa_38%P         
;
PROBLEM: _atom_site_aniso_label is missing

RESPONSE: The treatment of all non-H atoms isotropically is a consequence of 
the high-pressure data collection and the low fraction of unique reflections 
measured. This is not unusual for high-pressure data collections.

;
_vrf_PLAT029_0.3GPa_38%P         
;
PROBLEM: diffrn_measured_fraction_theta_full Low .......      0.284 Note 

RESPONSE: A low fraction of unique reflections is typical for data 
collections in a high-pressure cell. 

;
_vrf_PLAT201_0.3GPa_38%P         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         26 Report

RESPONSE: The treatment of some non-H atoms isotropically is a consequence of 
the high-pressure data collection and the low fraction of unique reflections 
measured. This is not unusual for high-pressure data collections.

;
# end Validation Reply Form
#====================================================================  

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H37 N O3'
_chemical_formula_weight         459.60

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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0463(7)
_cell_length_b                   8.5062(7)
_cell_length_c                   25.806(7)
_cell_angle_alpha                89.348(14)
_cell_angle_beta                 83.848(17)
_cell_angle_gamma                76.058(9)
_cell_volume                     1280.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_pressure       300000
_cell_measurement_reflns_used    451
_cell_measurement_theta_min      6.69
_cell_measurement_theta_max      20.91

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_ambient_pressure         300000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            4957
_diffrn_reflns_av_unetI/netI     0.1813
_diffrn_reflns_av_R_equivalents  0.1757
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         6.792
_diffrn_reflns_theta_max         24.150
_diffrn_reflns_theta_full        24.150
_diffrn_measured_fraction_theta_max 0.284
_diffrn_measured_fraction_theta_full 0.284
_diffrn_reflns_Laue_measured_fraction_max 0.284
_diffrn_reflns_Laue_measured_fraction_full 0.284
_diffrn_reflns_point_group_measured_fraction_max 0.284
_diffrn_reflns_point_group_measured_fraction_full 0.284
_reflns_number_total             1159
_reflns_number_gt                459
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1159
_refine_ls_number_parameters     112
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.2813
_refine_ls_R_factor_gt           0.1244
_refine_ls_wR_factor_ref         0.3968
_refine_ls_wR_factor_gt          0.2994
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.7758(15) 0.3893(11) 0.5224(9) 0.067(3) Uiso 1 1 d . . . A 1
H1A H 0.7531 0.4547 0.4953 0.101 Uiso 1 1 calc R U . A 1
H1B H 0.6720 0.4290 0.5491 0.101 Uiso 1 1 calc R U . A 1
H1C H 0.9157 0.3821 0.5315 0.101 Uiso 1 1 calc R U . A 1
O1 O 1.210(3) 0.859(2) 0.1995(15) 0.065(5) Uiso 0.62(2) 1 d . U P B 1
O2 O 0.5637(15) 0.4943(10) 0.4035(9) 0.080(3) Uiso 1 1 d . . . B 1
O3 O 0.8465(18) 0.5561(11) 0.4372(10) 0.092(4) Uiso 1 1 d . . . B 1
C6 C 0.8327(15) 0.9561(11) 0.1781(6) 0.073(2) Uiso 1 1 d DG U . B 1
C1 C 0.7823(15) 0.8843(8) 0.1336(6) 0.073(2) Uiso 1 1 d DG U . B 1
C2 C 0.6243(14) 0.9782(10) 0.1036(6) 0.073(2) Uiso 1 1 d DG U . B 1
H2 H 0.5900 0.9319 0.0739 0.088 Uiso 1 1 d G U . B 1
C3 C 0.5157(12) 1.1374(10) 0.1161(6) 0.073(2) Uiso 1 1 d G U . B 1
C4 C 0.5699(14) 1.2044(9) 0.1606(6) 0.073(2) Uiso 1 1 d G U . B 1
H4 H 0.4984 1.3115 0.1696 0.088 Uiso 1 1 d G U . B 1
C5 C 0.7281(16) 1.1160(12) 0.1920(6) 0.073(2) Uiso 1 1 d DG U . B 1
C7 C 1.004(3) 0.857(2) 0.2102(18) 0.050(6) Uiso 0.62(2) 1 d . U P B 1
C8 C 0.9332(14) 0.7645(10) 0.2554(6) 0.065(2) Uiso 1 1 d DG U . B 1
C9 C 1.0997(9) 0.6702(10) 0.2836(6) 0.065(2) Uiso 1 1 d G U . B 1
H9 H 1.2537 0.6537 0.2711 0.078 Uiso 1 1 d G U . B 1
C10 C 1.0381(12) 0.6011(10) 0.3297(6) 0.065(2) Uiso 1 1 d G U . B 1
H10 H 1.1512 0.5409 0.3486 0.078 Uiso 1 1 d G U . B 1
C11 C 0.8089(14) 0.6206(10) 0.3483(6) 0.065(2) Uiso 1 1 d G U . B 1
C12 C 0.6428(10) 0.7113(10) 0.3195(6) 0.065(2) Uiso 1 1 d G U . B 1
H12 H 0.4886 0.7240 0.3312 0.078 Uiso 1 1 d G U . B 1
C13 C 0.7045(12) 0.7830(10) 0.2736(6) 0.065(2) Uiso 1 1 d G U . B 1
H13 H 0.5916 0.8440 0.2548 0.078 Uiso 1 1 d G U . B 1
C14 C 0.743(2) 0.5566(15) 0.3974(14) 0.069(4) Uiso 1 1 d . . . B 1
C15 C 0.889(4) 0.703(2) 0.116(2) 0.060(6) Uiso 0.62(2) 1 d . U P B 1
H15 H 0.9727 0.6531 0.1445 0.072 Uiso 0.62(2) 1 calc R U P B 1
C16 C 1.061(4) 0.693(3) 0.073(3) 0.076(7) Uiso 0.62(2) 1 d . U P B 1
H16A H 1.1627 0.7596 0.0801 0.114 Uiso 0.62(2) 1 calc R U P B 1
H16B H 1.1471 0.5831 0.0674 0.114 Uiso 0.62(2) 1 calc R U P B 1
H16C H 0.9906 0.7313 0.0419 0.114 Uiso 0.62(2) 1 calc R U P B 1
C17 C 0.723(4) 0.609(2) 0.110(2) 0.070(6) Uiso 0.62(2) 1 d . U P B 1
H17A H 0.6157 0.6239 0.1412 0.105 Uiso 0.62(2) 1 calc R U P B 1
H17B H 0.6435 0.6450 0.0806 0.105 Uiso 0.62(2) 1 calc R U P B 1
H17C H 0.8000 0.4967 0.1061 0.105 Uiso 0.62(2) 1 calc R U P B 1
C18 C 0.351(2) 1.2361(16) 0.0818(14) 0.073(4) Uiso 1 1 d . . . B 1
H18 H 0.2722 1.3352 0.1015 0.087 Uiso 1 1 calc R U . B 1
C19 C 0.477(3) 1.2859(19) 0.0365(16) 0.103(6) Uiso 1 1 d . . . B 1
H19A H 0.5915 1.3355 0.0473 0.154 Uiso 1 1 calc R U . B 1
H19B H 0.5494 1.1929 0.0148 0.154 Uiso 1 1 calc R U . B 1
H19C H 0.3736 1.3623 0.0173 0.154 Uiso 1 1 calc R U . B 1
C20 C 0.170(2) 1.1582(17) 0.0682(14) 0.094(5) Uiso 1 1 d . . . B 1
H20A H 0.0914 1.1274 0.0995 0.141 Uiso 1 1 calc R U . B 1
H20B H 0.0631 1.2330 0.0494 0.141 Uiso 1 1 calc R U . B 1
H20C H 0.2388 1.0637 0.0469 0.141 Uiso 1 1 calc R U . B 1
C21 C 0.784(3) 1.192(2) 0.2372(17) 0.106(6) Uiso 1 1 d . . . B 1
H21 H 0.8548 1.1010 0.2582 0.127 Uiso 1 1 calc R U . B 1
C22 C 0.971(4) 1.281(3) 0.224(2) 0.172(10) Uiso 1 1 d . . . B 1
H22A H 1.0915 1.2156 0.2011 0.258 Uiso 1 1 calc R U . B 1
H22B H 0.9091 1.3817 0.2081 0.258 Uiso 1 1 calc R U . B 1
H22C H 1.0309 1.3020 0.2559 0.258 Uiso 1 1 calc R U . B 1
C23 C 0.598(3) 1.283(2) 0.2719(19) 0.135(7) Uiso 1 1 d . . . B 1
H23A H 0.6582 1.3273 0.2999 0.202 Uiso 1 1 calc R U . B 1
H23B H 0.5091 1.3702 0.2533 0.202 Uiso 1 1 calc R U . B 1
H23C H 0.5034 1.2139 0.2857 0.202 Uiso 1 1 calc R U . B 1
C24 C 0.753(2) 0.2260(15) 0.5079(13) 0.080(5) Uiso 1 1 d . . . A 1
H24A H 0.8644 0.1849 0.4782 0.097 Uiso 1 1 calc R U . A 1
H24B H 0.6018 0.2355 0.4971 0.097 Uiso 1 1 calc R U . A 1
C25 C 0.7894(17) 0.1042(12) 0.5520(7) 0.072(4) Uiso 1 1 d G . . A 1
C26 C 0.9715(16) 0.0845(12) 0.5819(8) 0.074(4) Uiso 1 1 d G . . A 1
H26 H 1.0743 0.1501 0.5762 0.089 Uiso 1 1 d G U . A 1
C27 C 1.0016(17) -0.0314(12) 0.6202(8) 0.088(5) Uiso 1 1 d G . . A 1
H27 H 1.1221 -0.0411 0.6405 0.106 Uiso 1 1 d G U . A 1
C28 C 0.8579(17) -0.1310(12) 0.6284(7) 0.099(5) Uiso 1 1 d G . . A 1
H28 H 0.8817 -0.2104 0.6537 0.119 Uiso 1 1 d G U . A 1
C29 C 0.6772(16) -0.1141(12) 0.5994(8) 0.090(5) Uiso 1 1 d G . . A 1
H29 H 0.5779 -0.1823 0.6049 0.108 Uiso 1 1 d G U . A 1
C30 C 0.6423(17) 0.0043(12) 0.5619(8) 0.089(5) Uiso 1 1 d G . . A 1
H30 H 0.5168 0.0164 0.5430 0.106 Uiso 1 1 d G U . A 1
C7P C 0.990(3) 0.811(3) 0.1994(8) 0.076(10) Uiso 0.38(2) 1 d D U P B 2
C15P C 0.943(4) 0.729(2) 0.1471(12) 0.071(10) Uiso 0.38(2) 1 d D U P B 2
C16P C 1.144(6) 0.711(4) 0.104(2) 0.067(8) Uiso 0.38(2) 1 d D U P B 2
H16D H 1.2210 0.7954 0.1079 0.100 Uiso 0.38(2) 1 calc R U P B 2
H16E H 1.2491 0.6073 0.1071 0.100 Uiso 0.38(2) 1 calc R U P B 2
H16F H 1.0871 0.7175 0.0707 0.100 Uiso 0.38(2) 1 calc R U P B 2
C17P C 0.827(6) 0.594(4) 0.140(3) 0.064(8) Uiso 0.38(2) 1 d D U P B 2
H17D H 0.7002 0.6024 0.1662 0.095 Uiso 0.38(2) 1 calc R U P B 2
H17E H 0.7727 0.6016 0.1061 0.095 Uiso 0.38(2) 1 calc R U P B 2
H17F H 0.9347 0.4915 0.1425 0.095 Uiso 0.38(2) 1 calc R U P B 2
O1P O 1.231(4) 0.803(4) 0.189(2) 0.063(7) Uiso 0.38(2) 1 d D U P B 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
N1 C24 1.484(19) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O1 C7 1.25(2) . ?
O2 C14 1.313(14) . ?
O3 C14 1.26(3) . ?
C6 C5 1.3883 . ?
C6 C1 1.4012 . ?
C6 C7 1.49(3) . ?
C1 C2 1.3878 . ?
C1 C15 1.58(3) . ?
C2 C3 1.3799 . ?
C2 H2 0.9300 . ?
C3 C4 1.3914 . ?
C3 C18 1.50(2) . ?
C4 C5 1.3945 . ?
C4 H4 0.9300 . ?
C5 C21 1.45(4) . ?
C7 C8 1.49(4) . ?
C8 C13 1.3834 . ?
C8 C9 1.3927 . ?
C9 C10 1.3762 . ?
C9 H9 0.9300 . ?
C10 C11 1.3885 . ?
C10 H10 0.9300 . ?
C11 C12 1.3886 . ?
C11 C14 1.43(3) . ?
C12 C13 1.3830 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.42(6) . ?
C15 C17 1.44(3) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.44(4) . ?
C18 C20 1.48(2) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.43(4) . ?
C21 C22 1.51(2) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.53(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.3747 . ?
C25 C26 1.3893 . ?
C26 C27 1.3819 . ?
C26 H26 0.9300 . ?
C27 C28 1.3517 . ?
C27 H27 0.9300 . ?
C28 C29 1.3688 . ?
C28 H28 0.9300 . ?
C29 C30 1.3844 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C7P O1P 1.443(10) . ?
C7P C15P 1.609(10) . ?
C15P C17P 1.504(10) . ?
C15P C16P 1.532(10) . ?
C16P H16D 0.9600 . ?
C16P H16E 0.9600 . ?
C16P H16F 0.9600 . ?
C17P H17D 0.9600 . ?
C17P H17E 0.9600 . ?
C17P H17F 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
C24 N1 H1A 109.5 . . ?
C24 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C24 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 C6 C1 121.4 . . ?
C5 C6 C7 120.2(16) . . ?
C1 C6 C7 118.5(16) . . ?
C2 C1 C6 117.9 . . ?
C2 C1 C15 117.4(17) . . ?
C6 C1 C15 124.7(17) . . ?
C3 C2 C1 122.7 . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 117.7 . . ?
C2 C3 C18 121.0(12) . . ?
C4 C3 C18 121.2(12) . . ?
C3 C4 C5 122.1 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 118.2 . . ?
C6 C5 C21 121.7(10) . . ?
C4 C5 C21 120.1(10) . . ?
O1 C7 C8 120(2) . . ?
O1 C7 C6 118(3) . . ?
C8 C7 C6 121.2(15) . . ?
C13 C8 C9 118.9 . . ?
C13 C8 C7 121.3(9) . . ?
C9 C8 C7 119.4(9) . . ?
C10 C9 C8 120.6 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.6 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 118.7 . . ?
C10 C11 C14 121.1(9) . . ?
C12 C11 C14 120.1(9) . . ?
C13 C12 C11 120.7 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.4 . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O3 C14 O2 115(3) . . ?
O3 C14 C11 124.3(14) . . ?
O2 C14 C11 120(2) . . ?
C16 C15 C17 116(4) . . ?
C16 C15 C1 110.9(19) . . ?
C17 C15 C1 114.3(18) . . ?
C16 C15 H15 104.7 . . ?
C17 C15 H15 104.7 . . ?
C1 C15 H15 104.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 113(3) . . ?
C19 C18 C3 109.4(12) . . ?
C20 C18 C3 114.6(12) . . ?
C19 C18 H18 106.6 . . ?
C20 C18 H18 106.6 . . ?
C3 C18 H18 106.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C5 117.8(17) . . ?
C23 C21 C22 112(2) . . ?
C5 C21 C22 113(3) . . ?
C23 C21 H21 103.9 . . ?
C5 C21 H21 103.9 . . ?
C22 C21 H21 103.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C25 114(2) . . ?
N1 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
N1 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C30 C25 C26 117.4 . . ?
C30 C25 C24 119.6(8) . . ?
C26 C25 C24 122.9(8) . . ?
C27 C26 C25 120.7 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.8 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.3 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O1P C7P C15P 101(2) . . ?
C17P C15P C16P 108(3) . . ?
C17P C15P C7P 131(4) . . ?
C16P C15P C7P 112(3) . . ?
C15P C16P H16D 109.5 . . ?
C15P C16P H16E 109.5 . . ?
H16D C16P H16E 109.5 . . ?
C15P C16P H16F 109.5 . . ?
H16D C16P H16F 109.5 . . ?
H16E C16P H16F 109.5 . . ?
C15P C17P H17D 109.5 . . ?
C15P C17P H17E 109.5 . . ?
H17D C17P H17E 109.5 . . ?
C15P C17P H17F 109.5 . . ?
H17D C17P H17F 109.5 . . ?
H17E C17P H17F 109.5 . . ?

_refine_diff_density_max         0.161
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.036

_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_0.3GPa_41%P
_database_code_depnum_ccdc_archive 'CCDC 1408907'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#====================================================================
# start Validation Reply Form
_vrf_ATOM007_0.3GPa_41%P         
;
PROBLEM: _atom_site_aniso_label is missing

RESPONSE: The treatment of all non-H atoms isotropically is a consequence of 
the high-pressure data collection and the low fraction of unique reflections 
measured. This is not unusual for high-pressure data collections.

;
_vrf_PLAT029_0.3GPa_41%P         
;
PROBLEM: diffrn_measured_fraction_theta_full Low .......      0.302 Note 

RESPONSE: A low fraction of unique reflections is typical for data 
collections in a high-pressure cell. 

;
_vrf_PLAT201_0.3GPa_41%P         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         26 Report

RESPONSE: The treatment of some non-H atoms isotropically is a consequence of 
the high-pressure data collection and the low fraction of unique reflections 
measured. This is not unusual for high-pressure data collections.

;

# end Validation Reply Form
#==================================================================== 

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H37 N O3'
_chemical_formula_weight         459.60

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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0350(15)
_cell_length_b                   8.5245(15)
_cell_length_c                   25.662(9)
_cell_angle_alpha                89.33(3)
_cell_angle_beta                 84.02(4)
_cell_angle_gamma                76.051(18)
_cell_volume                     1274.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_pressure       300000
_cell_measurement_reflns_used    491
_cell_measurement_theta_min      6.68
_cell_measurement_theta_max      23.15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_ambient_pressure         300000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            5396
_diffrn_reflns_av_unetI/netI     0.1876
_diffrn_reflns_av_R_equivalents  0.1853
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         6.804
_diffrn_reflns_theta_max         24.116
_diffrn_reflns_theta_full        24.116
_diffrn_measured_fraction_theta_max 0.302
_diffrn_measured_fraction_theta_full 0.302
_diffrn_reflns_Laue_measured_fraction_max 0.302
_diffrn_reflns_Laue_measured_fraction_full 0.302
_diffrn_reflns_point_group_measured_fraction_max 0.302
_diffrn_reflns_point_group_measured_fraction_full 0.302
_reflns_number_total             1218
_reflns_number_gt                481
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1218
_refine_ls_number_parameters     111
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.2888
_refine_ls_R_factor_gt           0.1362
_refine_ls_wR_factor_ref         0.4260
_refine_ls_wR_factor_gt          0.3416
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.216
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.7763(16) 0.3875(11) 0.5227(11) 0.080(4) Uiso 1 1 d . . . A 1
H1A H 0.7564 0.4539 0.4957 0.120 Uiso 1 1 calc R U . A 1
H1B H 0.6695 0.4260 0.5491 0.120 Uiso 1 1 calc R U . A 1
H1C H 0.9148 0.3802 0.5330 0.120 Uiso 1 1 calc R U . A 1
O1 O 1.203(3) 0.866(2) 0.1970(15) 0.071(7) Uiso 0.59(3) 1 d . U P B 1
O2 O 0.5653(15) 0.4927(10) 0.4022(10) 0.092(3) Uiso 1 1 d . . . B 1
O3 O 0.8409(18) 0.5579(11) 0.4399(12) 0.108(4) Uiso 1 1 d . . . B 1
C6 C 0.8252(17) 0.9618(13) 0.1773(7) 0.092(3) Uiso 1 1 d DG U . B 1
C1 C 0.7767(16) 0.8880(9) 0.1328(7) 0.092(3) Uiso 1 1 d DG U . B 1
C2 C 0.6185(16) 0.9797(12) 0.1021(6) 0.092(3) Uiso 1 1 d DG U . B 1
H2 H 0.5855 0.9320 0.0725 0.110 Uiso 1 1 d G U . B 1
C3 C 0.5083(15) 1.1387(11) 0.1138(7) 0.092(3) Uiso 1 1 d G U . B 1
C4 C 0.5607(16) 1.2077(9) 0.1583(7) 0.092(3) Uiso 1 1 d G U . B 1
H4 H 0.4879 1.3147 0.1668 0.110 Uiso 1 1 d G U . B 1
C5 C 0.7188(19) 1.1216(14) 0.1905(7) 0.092(3) Uiso 1 1 d DG U . B 1
C7 C 1.001(4) 0.851(2) 0.2035(14) 0.062(8) Uiso 0.59(3) 1 d . U P B 1
C8 C 0.9282(15) 0.7694(10) 0.2538(6) 0.075(2) Uiso 1 1 d DG U . B 1
C9 C 1.0960(10) 0.6737(11) 0.2816(7) 0.075(2) Uiso 1 1 d G U . B 1
H9 H 1.2500 0.6576 0.2689 0.090 Uiso 1 1 d G U . B 1
C10 C 1.0360(13) 0.6029(11) 0.3276(7) 0.075(2) Uiso 1 1 d G U . B 1
H10 H 1.1500 0.5417 0.3463 0.090 Uiso 1 1 d G U . B 1
C11 C 0.8069(16) 0.6218(10) 0.3465(6) 0.075(2) Uiso 1 1 d G U . B 1
C12 C 0.6395(10) 0.7138(11) 0.3180(7) 0.075(2) Uiso 1 1 d G U . B 1
H12 H 0.4853 0.7262 0.3299 0.090 Uiso 1 1 d G U . B 1
C13 C 0.6997(13) 0.7873(10) 0.2722(6) 0.075(2) Uiso 1 1 d G U . B 1
H13 H 0.5858 0.8492 0.2537 0.090 Uiso 1 1 d G U . B 1
C14 C 0.745(3) 0.5558(15) 0.3935(15) 0.075(2) Uiso 1 1 d . U . B 1
C15 C 0.881(4) 0.717(2) 0.126(2) 0.058(7) Uiso 0.59(3) 1 d . U P B 1
H15 H 0.9681 0.6775 0.1553 0.070 Uiso 0.59(3) 1 calc R U P B 1
C16 C 1.050(6) 0.686(4) 0.072(3) 0.107(10) Uiso 0.59(3) 1 d . U P B 1
H16A H 1.1185 0.5719 0.0674 0.160 Uiso 0.59(3) 1 calc R U P B 1
H16B H 0.9643 0.7235 0.0428 0.160 Uiso 0.59(3) 1 calc R U P B 1
H16C H 1.1687 0.7425 0.0732 0.160 Uiso 0.59(3) 1 calc R U P B 1
C17 C 0.728(5) 0.603(3) 0.115(3) 0.085(8) Uiso 0.59(3) 1 d . U P B 1
H17A H 0.8195 0.4943 0.1115 0.127 Uiso 0.59(3) 1 calc R U P B 1
H17B H 0.6116 0.6094 0.1444 0.127 Uiso 0.59(3) 1 calc R U P B 1
H17C H 0.6561 0.6345 0.0839 0.127 Uiso 0.59(3) 1 calc R U P B 1
C18 C 0.342(3) 1.2377(18) 0.0819(16) 0.092(5) Uiso 1 1 d . . . B 1
H18 H 0.2669 1.3357 0.1025 0.110 Uiso 1 1 calc R U . B 1
C19 C 0.472(3) 1.2906(19) 0.0337(17) 0.110(6) Uiso 1 1 d . . . B 1
H19A H 0.3648 1.3559 0.0123 0.164 Uiso 1 1 calc R U . B 1
H19B H 0.5737 1.3523 0.0442 0.164 Uiso 1 1 calc R U . B 1
H19C H 0.5594 1.1970 0.0140 0.164 Uiso 1 1 calc R U . B 1
C20 C 0.159(2) 1.1626(16) 0.0685(14) 0.096(5) Uiso 1 1 d . . . B 1
H20A H 0.0579 1.2356 0.0477 0.143 Uiso 1 1 calc R U . B 1
H20B H 0.2259 1.0641 0.0491 0.143 Uiso 1 1 calc R U . B 1
H20C H 0.0732 1.1393 0.1001 0.143 Uiso 1 1 calc R U . B 1
C21 C 0.763(4) 1.197(3) 0.241(2) 0.144(8) Uiso 1 1 d . . . B 1
H21 H 0.8297 1.1027 0.2608 0.173 Uiso 1 1 calc R U . B 1
C22 C 0.958(4) 1.283(3) 0.231(2) 0.198(11) Uiso 1 1 d . . . B 1
H22A H 1.0772 1.2207 0.2065 0.297 Uiso 1 1 calc R U . B 1
H22B H 0.9014 1.3882 0.2172 0.297 Uiso 1 1 calc R U . B 1
H22C H 1.0198 1.2931 0.2635 0.297 Uiso 1 1 calc R U . B 1
C23 C 0.584(4) 1.288(3) 0.277(2) 0.175(9) Uiso 1 1 d . . . B 1
H23A H 0.6510 1.3242 0.3056 0.262 Uiso 1 1 calc R U . B 1
H23B H 0.4982 1.3801 0.2599 0.262 Uiso 1 1 calc R U . B 1
H23C H 0.4843 1.2214 0.2901 0.262 Uiso 1 1 calc R U . B 1
C24 C 0.756(3) 0.2245(17) 0.5068(16) 0.098(5) Uiso 1 1 d . . . A 1
H24A H 0.8711 0.1837 0.4777 0.118 Uiso 1 1 calc R U . A 1
H24B H 0.6063 0.2332 0.4951 0.118 Uiso 1 1 calc R U . A 1
C25 C 0.7888(19) 0.1069(13) 0.5515(8) 0.085(5) Uiso 1 1 d G . . A 1
C26 C 0.9684(18) 0.0873(13) 0.5826(9) 0.085(5) Uiso 1 1 d G . . A 1
H26 H 1.0686 0.1549 0.5781 0.102 Uiso 1 1 d G U . A 1
C27 C 0.9997(19) -0.0315(14) 0.6200(9) 0.113(6) Uiso 1 1 d G . . A 1
H27 H 1.1184 -0.0412 0.6411 0.135 Uiso 1 1 d G U . A 1
C28 C 0.860(2) -0.1339(13) 0.6265(8) 0.111(6) Uiso 1 1 d G . . A 1
H28 H 0.8846 -0.2151 0.6512 0.134 Uiso 1 1 d G U . A 1
C29 C 0.6818(19) -0.1172(14) 0.5963(9) 0.112(6) Uiso 1 1 d G . . A 1
H29 H 0.5851 -0.1873 0.6006 0.135 Uiso 1 1 d G U . A 1
C30 C 0.6456(18) 0.0039(13) 0.5596(8) 0.109(6) Uiso 1 1 d G . . A 1
H30 H 0.5217 0.0159 0.5399 0.131 Uiso 1 1 d G U . A 1
C7P C 0.984(3) 0.816(3) 0.1978(8) 0.109(15) Uiso 0.41(3) 1 d D U P B 2
C15P C 0.958(5) 0.738(2) 0.1427(14) 0.088(13) Uiso 0.41(3) 1 d D U P B 2
C16P C 1.136(6) 0.714(4) 0.0948(19) 0.069(11) Uiso 0.41(3) 1 d D U P B 2
H16D H 1.2185 0.7976 0.0942 0.104 Uiso 0.41(3) 1 calc R U P B 2
H16E H 1.2416 0.6105 0.0964 0.104 Uiso 0.41(3) 1 calc R U P B 2
H16F H 1.0600 0.7194 0.0635 0.104 Uiso 0.41(3) 1 calc R U P B 2
C17P C 0.830(6) 0.607(3) 0.143(3) 0.059(10) Uiso 0.41(3) 1 d D U P B 2
H17D H 0.7179 0.6209 0.1731 0.088 Uiso 0.41(3) 1 calc R U P B 2
H17E H 0.7547 0.6120 0.1117 0.088 Uiso 0.41(3) 1 calc R U P B 2
H17F H 0.9363 0.5032 0.1446 0.088 Uiso 0.41(3) 1 calc R U P B 2
O1P O 1.226(4) 0.810(4) 0.197(2) 0.073(9) Uiso 0.41(3) 1 d D U P B 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
N1 C24 1.49(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O1 C7 1.25(2) . ?
O2 C14 1.320(15) . ?
O3 C14 1.38(4) . ?
C6 C5 1.3876 . ?
C6 C1 1.3990 . ?
C6 C7 1.46(3) . ?
C1 C2 1.3877 . ?
C1 C15 1.45(2) . ?
C2 C3 1.3793 . ?
C2 H2 0.9285 . ?
C3 C4 1.3891 . ?
C3 C18 1.46(3) . ?
C4 C5 1.3942 . ?
C4 H4 0.9296 . ?
C5 C21 1.52(5) . ?
C7 C8 1.53(4) . ?
C8 C13 1.3832 . ?
C8 C9 1.3926 . ?
C9 C10 1.3758 . ?
C9 H9 0.9299 . ?
C10 C11 1.3883 . ?
C10 H10 0.9299 . ?
C11 C14 1.38(3) . ?
C11 C12 1.3885 . ?
C12 C13 1.3826 . ?
C12 H12 0.9298 . ?
C13 H13 0.9299 . ?
C15 C17 1.53(4) . ?
C15 C16 1.62(8) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.48(2) . ?
C18 C19 1.52(4) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.43(5) . ?
C21 C22 1.53(3) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.51(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.3733 . ?
C25 C26 1.3882 . ?
C26 C27 1.3817 . ?
C26 H26 0.9290 . ?
C27 C28 1.3502 . ?
C27 H27 0.9292 . ?
C28 C29 1.3676 . ?
C28 H28 0.9299 . ?
C29 C30 1.3842 . ?
C29 H29 0.9290 . ?
C30 H30 0.9293 . ?
C7P O1P 1.443(10) . ?
C7P C15P 1.607(10) . ?
C15P C17P 1.508(10) . ?
C15P C16P 1.527(10) . ?
C16P H16D 0.9600 . ?
C16P H16E 0.9600 . ?
C16P H16F 0.9600 . ?
C17P H17D 0.9600 . ?
C17P H17E 0.9600 . ?
C17P H17F 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
C24 N1 H1A 109.5 . . ?
C24 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C24 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 C6 C1 121.3 . . ?
C5 C6 C7 128.0(12) . . ?
C1 C6 C7 110.7(13) . . ?
C2 C1 C6 117.9 . . ?
C2 C1 C15 125(2) . . ?
C6 C1 C15 116(2) . . ?
C3 C2 C1 122.8 . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 117.7 . . ?
C2 C3 C18 123.7(15) . . ?
C4 C3 C18 118.6(15) . . ?
C3 C4 C5 122.0 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 118.3 . . ?
C6 C5 C21 120.7(13) . . ?
C4 C5 C21 120.9(13) . . ?
O1 C7 C6 119(3) . . ?
O1 C7 C8 117(2) . . ?
C6 C7 C8 118.8(19) . . ?
C13 C8 C9 118.9 . . ?
C13 C8 C7 121.7(10) . . ?
C9 C8 C7 119.3(10) . . ?
C10 C9 C8 120.6 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.6 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C14 C11 C10 121.1(10) . . ?
C14 C11 C12 120.1(10) . . ?
C10 C11 C12 118.7 . . ?
C13 C12 C11 120.7 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.4 . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O2 C14 C11 124(2) . . ?
O2 C14 O3 109(3) . . ?
C11 C14 O3 127.2(15) . . ?
C1 C15 C17 118.7(16) . . ?
C1 C15 C16 110(3) . . ?
C17 C15 C16 99(4) . . ?
C1 C15 H15 109.5 . . ?
C17 C15 H15 109.5 . . ?
C16 C15 H15 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 C20 115.1(13) . . ?
C3 C18 C19 108.5(14) . . ?
C20 C18 C19 112(3) . . ?
C3 C18 H18 106.9 . . ?
C20 C18 H18 106.9 . . ?
C19 C18 H18 106.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C5 124(2) . . ?
C23 C21 C22 110(3) . . ?
C5 C21 C22 112(4) . . ?
C23 C21 H21 102.8 . . ?
C5 C21 H21 102.8 . . ?
C22 C21 H21 102.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C25 112(2) . . ?
N1 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
N1 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C30 C25 C26 117.4 . . ?
C30 C25 C24 118.9(10) . . ?
C26 C25 C24 123.5(9) . . ?
C27 C26 C25 120.8 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.9 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.5 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.4 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.4 . . ?
O1P C7P C15P 105(3) . . ?
C17P C15P C16P 109(3) . . ?
C17P C15P C7P 118(4) . . ?
C16P C15P C7P 125(3) . . ?
C15P C16P H16D 109.5 . . ?
C15P C16P H16E 109.5 . . ?
H16D C16P H16E 109.5 . . ?
C15P C16P H16F 109.5 . . ?
H16D C16P H16F 109.5 . . ?
H16E C16P H16F 109.5 . . ?
C15P C17P H17D 109.5 . . ?
C15P C17P H17E 109.5 . . ?
H17D C17P H17E 109.5 . . ?
C15P C17P H17F 109.5 . . ?
H17D C17P H17F 109.5 . . ?
H17E C17P H17F 109.5 . . ?

_refine_diff_density_max         0.166
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_0.9GPa_0.0%P
_database_code_depnum_ccdc_archive 'CCDC 1408908'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#====================================================================
# start Validation Reply Form
_vrf_PLAT029_0.9GPa_0.0%P        
;
PROBLEM: diffrn_measured_fraction_theta_full Low .......      0.268 Note 

RESPONSE: A low fraction of unique reflections is typical for data 
collections in a high-pressure cell. 

;
_vrf_PLAT201_0.9GPa_0.0%P        
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         23 Report

RESPONSE: The treatment of some non-H atoms isotropically is a consequence of 
the high-pressure data collection and the low fraction of unique reflections 
measured. This is not unusual for high-pressure data collections.

;
# end Validation Reply Form
#====================================================================   

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H37 N O3'
_chemical_formula_weight         459.60

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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.8708(10)
_cell_length_b                   8.2465(9)
_cell_length_c                   25.906(9)
_cell_angle_alpha                90.242(18)
_cell_angle_beta                 83.83(3)
_cell_angle_gamma                75.925(12)
_cell_volume                     1208.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_pressure       900000
_cell_measurement_reflns_used    382
_cell_measurement_theta_min      6.99
_cell_measurement_theta_max      18.68

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_ambient_pressure         900000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            4748
_diffrn_reflns_av_unetI/netI     0.1784
_diffrn_reflns_av_R_equivalents  0.1760
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         6.917
_diffrn_reflns_theta_max         24.241
_diffrn_reflns_theta_full        24.241
_diffrn_measured_fraction_theta_max 0.268
_diffrn_measured_fraction_theta_full 0.268
_diffrn_reflns_Laue_measured_fraction_max 0.268
_diffrn_reflns_Laue_measured_fraction_full 0.268
_diffrn_reflns_point_group_measured_fraction_max 0.268
_diffrn_reflns_point_group_measured_fraction_full 0.268
_reflns_number_total             1052
_reflns_number_gt                477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1796P)²+2.4617P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1052
_refine_ls_number_parameters     106
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2353
_refine_ls_R_factor_gt           0.1118
_refine_ls_wR_factor_ref         0.3629
_refine_ls_wR_factor_gt          0.2701
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.771(2) 0.3903(14) 0.5247(12) 0.059(4) Uiso 1 1 d . . . . .
H1A H 0.7421 0.4543 0.4974 0.088 Uiso 1 1 calc R U . . .
H1B H 0.6724 0.4364 0.5522 0.088 Uiso 1 1 calc R U . . .
H1C H 0.9194 0.3813 0.5313 0.088 Uiso 1 1 calc R U . . .
O1 O 1.2474(18) 0.8228(14) 0.1966(11) 0.07(2) Uani 1 1 d . . . . .
O2 O 0.5670(17) 0.4768(12) 0.3994(11) 0.129(17) Uani 1 1 d . U . . .
O3 O 0.838(2) 0.5609(13) 0.4385(12) 0.113(19) Uani 1 1 d . U . . .
C6 C 0.8517(16) 0.9399(10) 0.1777(7) 0.0457(18) Uiso 1 1 d G U . . .
C1 C 0.7948(16) 0.8654(8) 0.1338(7) 0.0457(18) Uiso 1 1 d G U . . .
C2 C 0.6323(15) 0.9635(10) 0.1045(7) 0.0457(18) Uiso 1 1 d G U . . .
H2 H 0.5938 0.9155 0.0751 0.055 Uiso 1 1 d G U . . .
C3 C 0.5257(16) 1.1293(10) 0.1171(7) 0.0457(18) Uiso 1 1 d G U . . .
C4 C 0.5864(16) 1.1988(8) 0.1611(7) 0.0457(18) Uiso 1 1 d G U . . .
H4 H 0.5162 1.3104 0.1702 0.055 Uiso 1 1 d G U . . .
C5 C 0.7492(17) 1.1065(11) 0.1918(7) 0.0457(18) Uiso 1 1 d G U . . .
C7 C 1.036(3) 0.8422(16) 0.2104(15) 0.046(4) Uiso 1 1 d . . . . .
C8 C 0.9545(15) 0.7649(11) 0.2570(7) 0.0469(19) Uiso 1 1 d G U . . .
C9 C 1.1228(11) 0.6644(12) 0.2848(7) 0.0469(19) Uiso 1 1 d G U . . .
H9 H 1.2824 0.6446 0.2725 0.056 Uiso 1 1 d G U . . .
C10 C 1.0551(13) 0.5943(12) 0.3302(7) 0.0469(19) Uiso 1 1 d G U . . .
H10 H 1.1696 0.5299 0.3488 0.056 Uiso 1 1 d G U . . .
C11 C 0.8175(15) 0.6186(12) 0.3484(7) 0.0469(19) Uiso 1 1 d G U . . .
C12 C 0.6496(11) 0.7154(12) 0.3200(7) 0.0469(19) Uiso 1 1 d G U . . .
H12 H 0.4898 0.7313 0.3315 0.056 Uiso 1 1 d G U . . .
C13 C 0.7176(13) 0.7882(12) 0.2748(7) 0.0469(19) Uiso 1 1 d G U . . .
H13 H 0.6033 0.8533 0.2563 0.056 Uiso 1 1 d G U . . .
C14 C 0.742(3) 0.5436(19) 0.3996(18) 0.053(5) Uiso 1 1 d . . . . .
C15 C 0.907(3) 0.6873(16) 0.1152(15) 0.046(4) Uiso 1 1 d . . . . .
H15 H 1.0042 0.6355 0.1420 0.055 Uiso 1 1 calc R U . . .
C16 C 1.068(3) 0.680(2) 0.067(2) 0.080(6) Uiso 1 1 d . . . . .
H16A H 1.1358 0.5649 0.0567 0.120 Uiso 1 1 calc R U . . .
H16B H 0.9820 0.7364 0.0405 0.120 Uiso 1 1 calc R U . . .
H16C H 1.1915 0.7326 0.0736 0.120 Uiso 1 1 calc R U . . .
C17 C 0.726(3) 0.5854(19) 0.1105(17) 0.072(5) Uiso 1 1 d . . . . .
H17A H 0.6252 0.5942 0.1425 0.107 Uiso 1 1 calc R U . . .
H17B H 0.6331 0.6273 0.0829 0.107 Uiso 1 1 calc R U . . .
H17C H 0.8065 0.4704 0.1029 0.107 Uiso 1 1 calc R U . . .
C18 C 0.359(3) 1.2315(19) 0.0824(16) 0.055(4) Uiso 1 1 d . . . . .
H18 H 0.2838 1.3376 0.1012 0.066 Uiso 1 1 calc R U . . .
C19 C 0.486(3) 1.271(2) 0.0359(18) 0.068(5) Uiso 1 1 d . . . . .
H19A H 0.3771 1.3364 0.0144 0.102 Uiso 1 1 calc R U . . .
H19B H 0.5950 1.3345 0.0446 0.102 Uiso 1 1 calc R U . . .
H19C H 0.5720 1.1699 0.0175 0.102 Uiso 1 1 calc R U . . .
C20 C 0.158(3) 1.1519(19) 0.0697(16) 0.067(5) Uiso 1 1 d . . . . .
H20A H 0.0756 1.1262 0.1014 0.100 Uiso 1 1 calc R U . . .
H20B H 0.0506 1.2290 0.0506 0.100 Uiso 1 1 calc R U . . .
H20C H 0.2243 1.0510 0.0491 0.100 Uiso 1 1 calc R U . . .
C21 C 0.814(2) 1.1856(17) 0.2369(15) 0.046(4) Uiso 1 1 d . . . . .
H21 H 0.9120 1.0952 0.2550 0.056 Uiso 1 1 calc R U . . .
C22 C 0.960(3) 1.314(2) 0.226(2) 0.100(7) Uiso 1 1 d . . . . .
H22A H 0.9909 1.3568 0.2584 0.150 Uiso 1 1 calc R U . . .
H22B H 1.1062 1.2616 0.2059 0.150 Uiso 1 1 calc R U . . .
H22C H 0.8733 1.4039 0.2072 0.150 Uiso 1 1 calc R U . . .
C23 C 0.597(4) 1.276(3) 0.279(2) 0.113(7) Uiso 1 1 d . . . . .
H23A H 0.6563 1.3239 0.3070 0.170 Uiso 1 1 calc R U . . .
H23B H 0.4902 1.3626 0.2628 0.170 Uiso 1 1 calc R U . . .
H23C H 0.5143 1.1951 0.2925 0.170 Uiso 1 1 calc R U . . .
C24 C 0.738(3) 0.2225(19) 0.5132(17) 0.071(5) Uiso 1 1 d . . . . .
H24A H 0.8430 0.1759 0.4825 0.086 Uiso 1 1 calc R U . . .
H24B H 0.5773 0.2351 0.5050 0.086 Uiso 1 1 calc R U . . .
C25 C 0.7802(19) 0.1007(14) 0.5552(8) 0.054(4) Uiso 1 1 d G . . . .
C26 C 0.9681(18) 0.0878(13) 0.5845(9) 0.052(4) Uiso 1 1 d G . . . .
H26 H 1.0681 0.1593 0.5786 0.063 Uiso 1 1 d G U . . .
C27 C 1.0083(19) -0.0302(14) 0.6223(9) 0.065(5) Uiso 1 1 d G . . . .
H27 H 1.1325 -0.0352 0.6422 0.077 Uiso 1 1 d G U . . .
C28 C 0.869(2) -0.1383(14) 0.6308(8) 0.067(5) Uiso 1 1 d G . . . .
H28 H 0.8999 -0.2190 0.6558 0.081 Uiso 1 1 d G U . . .
C29 C 0.6829(19) -0.1283(14) 0.6024(9) 0.069(5) Uiso 1 1 d G . . . .
H29 H 0.5867 -0.2024 0.6081 0.083 Uiso 1 1 d G U . . .
C30 C 0.6377(18) -0.0079(13) 0.5653(9) 0.067(5) Uiso 1 1 d G . . . .
H30 H 0.5084 -0.0004 0.5469 0.080 Uiso 1 1 d G U . . .


_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
N1 C24 1.48(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O1 C7 1.23(2) . ?
O2 C14 1.276(18) . ?
O3 C14 1.23(4) . ?
C6 C5 1.3886 . ?
C6 C1 1.4007 . ?
C6 C7 1.52(2) . ?
C1 C2 1.3877 . ?
C1 C15 1.51(2) . ?
C2 C3 1.3803 . ?
C2 H2 0.9296 . ?
C3 C4 1.3908 . ?
C3 C18 1.51(2) . ?
C4 C5 1.3943 . ?
C4 H4 0.9302 . ?
C5 C21 1.46(3) . ?
C7 C8 1.46(3) . ?
C8 C13 1.3843 . ?
C8 C9 1.3927 . ?
C9 C10 1.3759 . ?
C9 H9 0.9306 . ?
C10 C11 1.3893 . ?
C10 H10 0.9299 . ?
C11 C12 1.3885 . ?
C11 C14 1.53(4) . ?
C12 C13 1.3827 . ?
C12 H12 0.9306 . ?
C13 H13 0.9300 . ?
C15 C16 1.47(5) . ?
C15 C17 1.52(2) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.43(5) . ?
C18 C20 1.54(2) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.52(2) . ?
C21 C23 1.61(5) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.48(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.3747 . ?
C25 C26 1.3891 . ?
C26 C27 1.3815 . ?
C26 H26 0.9300 . ?
C27 C28 1.3517 . ?
C27 H27 0.9298 . ?
C28 C29 1.3686 . ?
C28 H28 0.9297 . ?
C29 C30 1.3840 . ?
C29 H29 0.9300 . ?
C30 H30 0.9299 . ?

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
C24 N1 H1A 109.5 . . ?
C24 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C24 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 C6 C1 121.4 . . ?
C5 C6 C7 117.8(12) . . ?
C1 C6 C7 120.8(12) . . ?
C2 C1 C6 117.9 . . ?
C2 C1 C15 118.1(13) . . ?
C6 C1 C15 123.9(13) . . ?
C3 C2 C1 122.7 . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 117.7 . . ?
C2 C3 C18 120.3(13) . . ?
C4 C3 C18 121.9(13) . . ?
C3 C4 C5 122.0 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 118.3 . . ?
C6 C5 C21 121.3(8) . . ?
C4 C5 C21 120.4(8) . . ?
O1 C7 C8 120.9(17) . . ?
O1 C7 C6 121(2) . . ?
C8 C7 C6 118.3(13) . . ?
C13 C8 C9 118.9 . . ?
C13 C8 C7 122.7(8) . . ?
C9 C8 C7 118.4(8) . . ?
C10 C9 C8 120.5 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.7 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.7 . . ?
C12 C11 C14 120.5(8) . . ?
C10 C11 C14 120.8(9) . . ?
C13 C12 C11 120.6 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.4 . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.8 . . ?
O3 C14 O2 124(3) . . ?
O3 C14 C11 119.4(17) . . ?
O2 C14 C11 116(3) . . ?
C16 C15 C1 111.7(15) . . ?
C16 C15 C17 112(3) . . ?
C1 C15 C17 112.7(14) . . ?
C16 C15 H15 106.5 . . ?
C1 C15 H15 106.5 . . ?
C17 C15 H15 106.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C3 110.8(14) . . ?
C19 C18 C20 111(3) . . ?
C3 C18 C20 114.3(14) . . ?
C19 C18 H18 106.8 . . ?
C3 C18 H18 106.8 . . ?
C20 C18 H18 106.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C21 C22 117(3) . . ?
C5 C21 C23 115.6(15) . . ?
C22 C21 C23 105(2) . . ?
C5 C21 H21 106.0 . . ?
C22 C21 H21 106.0 . . ?
C23 C21 H21 106.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C25 116(3) . . ?
N1 C24 H24A 108.3 . . ?
C25 C24 H24A 108.3 . . ?
N1 C24 H24B 108.3 . . ?
C25 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C30 C25 C26 117.5 . . ?
C30 C25 C24 120.8(9) . . ?
C26 C25 C24 121.8(9) . . ?
C27 C26 C25 120.7 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.8 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.3 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?

_refine_diff_density_max         0.181
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_0.9GPa_17%P
_database_code_depnum_ccdc_archive 'CCDC 1408909'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#====================================================================
# start Validation Reply Form
_vrf_ATOM007_0.9GPa_17%P         
;
PROBLEM: _atom_site_aniso_label is missing

RESPONSE: The treatment of all non-H atoms isotropically is a consequence of 
the high-pressure data collection and the low fraction of unique reflections 
measured. This is not unusual for high-pressure data collections.

;
_vrf_PLAT029_0.9GPa_17%P         
;
PROBLEM: diffrn_measured_fraction_theta_full Low .......      0.270 Note 

RESPONSE: A low fraction of unique reflections is typical for data 
collections in a high-pressure cell. 

;
_vrf_PLAT201_0.9GPa_17%P         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         26 Report

RESPONSE: The treatment of some non-H atoms isotropically is a consequence of 
the high-pressure data collection and the low fraction of unique reflections 
measured. This is not unusual for high-pressure data collections.

;
# end Validation Reply Form
#====================================================================  

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H37 N O3'
_chemical_formula_weight         459.60

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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.8654(12)
_cell_length_b                   8.2731(10)
_cell_length_c                   25.827(9)
_cell_angle_alpha                90.200(19)
_cell_angle_beta                 83.68(3)
_cell_angle_gamma                75.915(15)
_cell_volume                     1207.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    356
_cell_measurement_theta_min      7.00
_cell_measurement_theta_max      20.01

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_ambient_pressure         900000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            4774
_diffrn_reflns_av_unetI/netI     0.1980
_diffrn_reflns_av_R_equivalents  0.1829
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         6.905
_diffrn_reflns_theta_max         24.346
_diffrn_reflns_theta_full        24.346
_diffrn_measured_fraction_theta_max 0.270
_diffrn_measured_fraction_theta_full 0.270
_diffrn_reflns_Laue_measured_fraction_max 0.270
_diffrn_reflns_Laue_measured_fraction_full 0.270
_diffrn_reflns_point_group_measured_fraction_max 0.270
_diffrn_reflns_point_group_measured_fraction_full 0.270
_reflns_number_total             1069
_reflns_number_gt                464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1069
_refine_ls_number_parameters     112
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.2835
_refine_ls_R_factor_gt           0.1415
_refine_ls_wR_factor_ref         0.4244
_refine_ls_wR_factor_gt          0.3240
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.218
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.773(2) 0.3893(15) 0.5240(13) 0.059(4) Uiso 1 1 d . . . A 1
H1A H 0.7449 0.4548 0.4970 0.089 Uiso 1 1 calc R U . A 1
H1B H 0.6746 0.4343 0.5518 0.089 Uiso 1 1 calc R U . A 1
H1C H 0.9218 0.3788 0.5306 0.089 Uiso 1 1 calc R U . A 1
O1 O 1.238(3) 0.838(2) 0.1973(16) 0.063(5) Uiso 0.83(2) 1 d . U P B 1
O2 O 0.570(2) 0.4774(13) 0.3976(12) 0.069(4) Uiso 1 1 d . . . B 1
O3 O 0.836(2) 0.5615(14) 0.4385(13) 0.072(4) Uiso 1 1 d . . . B 1
C6 C 0.8437(18) 0.9454(12) 0.1790(8) 0.051(2) Uiso 1 1 d DG U . B 1
C1 C 0.7882(18) 0.8704(9) 0.1349(8) 0.051(2) Uiso 1 1 d DG U . B 1
C2 C 0.6266(18) 0.9675(12) 0.1052(7) 0.051(2) Uiso 1 1 d DG U . B 1
H2 H 0.5890 0.9191 0.0758 0.062 Uiso 1 1 d G U . B 1
C3 C 0.5195(17) 1.1330(11) 0.1176(8) 0.051(2) Uiso 1 1 d G U . B 1
C4 C 0.5788(19) 1.2030(9) 0.1617(8) 0.051(2) Uiso 1 1 d G U . B 1
H4 H 0.5083 1.3143 0.1707 0.062 Uiso 1 1 d G U . B 1
C5 C 0.7407(19) 1.1116(13) 0.1929(8) 0.051(2) Uiso 1 1 d DG U . B 1
C7 C 1.024(3) 0.848(2) 0.211(2) 0.047(6) Uiso 0.83(2) 1 d . U P B 1
C8 C 0.9476(17) 0.7648(13) 0.2566(7) 0.053(2) Uiso 1 1 d DG U . B 1
C9 C 1.1188(12) 0.6649(14) 0.2837(8) 0.053(2) Uiso 1 1 d G U . B 1
H9 H 1.2778 0.6457 0.2708 0.063 Uiso 1 1 d G U . B 1
C10 C 1.0548(15) 0.5942(14) 0.3295(8) 0.053(2) Uiso 1 1 d G U . B 1
H10 H 1.1712 0.5302 0.3477 0.063 Uiso 1 1 d G U . B 1
C11 C 0.8181(18) 0.6176(13) 0.3487(7) 0.053(2) Uiso 1 1 d G U . B 1
C12 C 0.6472(12) 0.7138(14) 0.3209(8) 0.053(2) Uiso 1 1 d G U . B 1
H12 H 0.4879 0.7292 0.3330 0.063 Uiso 1 1 d G U . B 1
C13 C 0.7115(15) 0.7872(13) 0.2754(8) 0.053(2) Uiso 1 1 d G U . B 1
H13 H 0.5952 0.8520 0.2572 0.063 Uiso 1 1 d G U . B 1
C14 C 0.743(3) 0.548(2) 0.3969(19) 0.062(6) Uiso 1 1 d . . . B 1
C15 C 0.902(4) 0.689(2) 0.113(2) 0.041(5) Uiso 0.83(2) 1 d . U P B 1
H15 H 0.9936 0.6320 0.1404 0.050 Uiso 0.83(2) 1 calc R U P B 1
C16 C 1.064(4) 0.679(3) 0.069(3) 0.063(6) Uiso 0.83(2) 1 d . U P B 1
H16A H 1.1749 0.7441 0.0747 0.094 Uiso 0.83(2) 1 calc R U P B 1
H16B H 1.1478 0.5653 0.0613 0.094 Uiso 0.83(2) 1 calc R U P B 1
H16C H 0.9814 0.7223 0.0398 0.094 Uiso 0.83(2) 1 calc R U P B 1
C17 C 0.724(4) 0.583(3) 0.103(2) 0.072(6) Uiso 0.83(2) 1 d . U P B 1
H17A H 0.6119 0.5891 0.1337 0.107 Uiso 0.83(2) 1 calc R U P B 1
H17B H 0.6414 0.6263 0.0742 0.107 Uiso 0.83(2) 1 calc R U P B 1
H17C H 0.8078 0.4692 0.0957 0.107 Uiso 0.83(2) 1 calc R U P B 1
C18 C 0.350(3) 1.233(2) 0.0820(18) 0.056(5) Uiso 1 1 d . . . B 1
H18 H 0.2715 1.3383 0.1007 0.067 Uiso 1 1 calc R U . B 1
C19 C 0.480(3) 1.274(2) 0.0360(19) 0.064(5) Uiso 1 1 d . . . B 1
H19A H 0.3715 1.3372 0.0139 0.096 Uiso 1 1 calc R U . B 1
H19B H 0.5845 1.3397 0.0453 0.096 Uiso 1 1 calc R U . B 1
H19C H 0.5704 1.1738 0.0178 0.096 Uiso 1 1 calc R U . B 1
C20 C 0.155(3) 1.150(2) 0.0697(18) 0.075(6) Uiso 1 1 d . . . B 1
H20A H 0.0728 1.1240 0.1016 0.112 Uiso 1 1 calc R U . B 1
H20B H 0.0456 1.2242 0.0503 0.112 Uiso 1 1 calc R U . B 1
H20C H 0.2241 1.0488 0.0494 0.112 Uiso 1 1 calc R U . B 1
C21 C 0.807(3) 1.189(2) 0.2373(17) 0.058(5) Uiso 1 1 d . . . B 1
H21 H 0.9022 1.0976 0.2557 0.069 Uiso 1 1 calc R U . B 1
C22 C 0.969(4) 1.308(3) 0.222(2) 0.116(8) Uiso 1 1 d . . . B 1
H22A H 1.0066 1.3550 0.2532 0.174 Uiso 1 1 calc R U . B 1
H22B H 1.1120 1.2471 0.2022 0.174 Uiso 1 1 calc R U . B 1
H22C H 0.8880 1.3959 0.2018 0.174 Uiso 1 1 calc R U . B 1
C23 C 0.596(5) 1.280(3) 0.278(3) 0.125(9) Uiso 1 1 d . . . B 1
H23A H 0.6565 1.3268 0.3062 0.188 Uiso 1 1 calc R U . B 1
H23B H 0.4916 1.3669 0.2617 0.188 Uiso 1 1 calc R U . B 1
H23C H 0.5103 1.2010 0.2919 0.188 Uiso 1 1 calc R U . B 1
C24 C 0.737(3) 0.220(2) 0.5114(18) 0.068(5) Uiso 1 1 d . . . A 1
H24A H 0.5758 0.2329 0.5034 0.082 Uiso 1 1 calc R U . A 1
H24B H 0.8424 0.1731 0.4805 0.082 Uiso 1 1 calc R U . A 1
C25 C 0.781(2) 0.1014(16) 0.5548(9) 0.057(5) Uiso 1 1 d G . . A 1
C26 C 0.967(2) 0.0893(15) 0.5849(10) 0.055(5) Uiso 1 1 d G . . A 1
H26 H 1.0653 0.1618 0.5795 0.066 Uiso 1 1 d G U . A 1
C27 C 1.006(2) -0.0291(15) 0.6226(9) 0.069(5) Uiso 1 1 d G . . A 1
H27 H 1.1290 -0.0335 0.6429 0.083 Uiso 1 1 d G U . A 1
C28 C 0.869(2) -0.1385(16) 0.6303(9) 0.070(5) Uiso 1 1 d G . . A 1
H28 H 0.8997 -0.2195 0.6552 0.084 Uiso 1 1 d G U . A 1
C29 C 0.685(2) -0.1294(15) 0.6012(10) 0.065(5) Uiso 1 1 d G . . A 1
H29 H 0.5904 -0.2044 0.6063 0.078 Uiso 1 1 d G U . A 1
C30 C 0.640(2) -0.0086(15) 0.5642(9) 0.076(6) Uiso 1 1 d G . . A 1
H30 H 0.5126 -0.0018 0.5452 0.091 Uiso 1 1 d G U . A 1
C7P C 1.008(7) 0.795(4) 0.1992(9) 0.051(12) Uiso 0.17(2) 1 d D U P B 2
C15P C 0.951(9) 0.708(4) 0.1479(14) 0.045(12) Uiso 0.17(2) 1 d D U P B 2
C16P C 1.138(15) 0.711(12) 0.102(4) 0.061(10) Uiso 0.17(2) 1 d D U P B 2
H16D H 1.2446 0.7742 0.1119 0.092 Uiso 0.17(2) 1 calc R U P B 2
H16E H 1.2249 0.5994 0.0920 0.092 Uiso 0.17(2) 1 calc R U P B 2
H16F H 1.0618 0.7624 0.0729 0.092 Uiso 0.17(2) 1 calc R U P B 2
C17P C 0.787(14) 0.608(10) 0.131(5) 0.062(10) Uiso 0.17(2) 1 d D U P B 2
H17D H 0.6676 0.6042 0.1593 0.093 Uiso 0.17(2) 1 calc R U P B 2
H17E H 0.7121 0.6597 0.1018 0.093 Uiso 0.17(2) 1 calc R U P B 2
H17F H 0.8752 0.4967 0.1209 0.093 Uiso 0.17(2) 1 calc R U P B 2
O1P O 1.249(8) 0.780(10) 0.176(5) 0.052(10) Uiso 0.17(2) 1 d D U P B 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
N1 C24 1.51(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O1 C7 1.25(3) . ?
O2 C14 1.286(18) . ?
O3 C14 1.28(4) . ?
C6 C5 1.3884 . ?
C6 C1 1.4016 . ?
C6 C7 1.50(3) . ?
C1 C2 1.3880 . ?
C1 C15 1.56(3) . ?
C2 C3 1.3800 . ?
C2 H2 0.9302 . ?
C3 C4 1.3917 . ?
C3 C18 1.52(3) . ?
C4 C5 1.3947 . ?
C4 H4 0.9300 . ?
C5 C21 1.45(4) . ?
C7 C8 1.44(4) . ?
C8 C13 1.3836 . ?
C8 C9 1.3929 . ?
C9 C10 1.3763 . ?
C9 H9 0.9301 . ?
C10 C11 1.3886 . ?
C10 H10 0.9301 . ?
C11 C12 1.3888 . ?
C11 C14 1.44(4) . ?
C12 C13 1.3830 . ?
C12 H12 0.9301 . ?
C13 H13 0.9302 . ?
C15 C16 1.40(7) . ?
C15 C17 1.56(3) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.43(5) . ?
C18 C20 1.53(2) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.55(3) . ?
C21 C23 1.57(6) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.50(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.3746 . ?
C25 C26 1.3896 . ?
C26 C27 1.3819 . ?
C26 H26 0.9299 . ?
C27 C28 1.3516 . ?
C27 H27 0.9302 . ?
C28 C29 1.3691 . ?
C28 H28 0.9300 . ?
C29 C30 1.3844 . ?
C29 H29 0.9299 . ?
C30 H30 0.9302 . ?
C7P O1P 1.449(11) . ?
C7P C15P 1.612(11) . ?
C15P C17P 1.509(11) . ?
C15P C16P 1.532(11) . ?
C16P H16D 0.9600 . ?
C16P H16E 0.9600 . ?
C16P H16F 0.9600 . ?
C17P H17D 0.9600 . ?
C17P H17E 0.9600 . ?
C17P H17F 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
C24 N1 H1A 109.5 . . ?
C24 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C24 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 C6 C1 121.4 . . ?
C5 C6 C7 118.5(16) . . ?
C1 C6 C7 120.1(16) . . ?
C2 C1 C6 117.9 . . ?
C2 C1 C15 115.6(15) . . ?
C6 C1 C15 126.4(15) . . ?
C3 C2 C1 122.7 . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 117.7 . . ?
C2 C3 C18 119.6(14) . . ?
C4 C3 C18 122.7(14) . . ?
C3 C4 C5 122.1 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 118.2 . . ?
C6 C5 C21 120.6(9) . . ?
C4 C5 C21 121.2(9) . . ?
O1 C7 C8 122(2) . . ?
O1 C7 C6 119(3) . . ?
C8 C7 C6 119.6(16) . . ?
C13 C8 C9 118.9 . . ?
C13 C8 C7 122.4(10) . . ?
C9 C8 C7 118.6(10) . . ?
C10 C9 C8 120.6 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.6 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 118.7 . . ?
C10 C11 C14 122.6(10) . . ?
C12 C11 C14 118.7(10) . . ?
C13 C12 C11 120.7 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.4 . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O3 C14 O2 120(3) . . ?
O3 C14 C11 121.7(18) . . ?
O2 C14 C11 118(3) . . ?
C16 C15 C17 109(4) . . ?
C16 C15 C1 114.0(18) . . ?
C17 C15 C1 115.2(18) . . ?
C16 C15 H15 106.0 . . ?
C17 C15 H15 106.0 . . ?
C1 C15 H15 106.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C3 110.2(15) . . ?
C19 C18 C20 112(4) . . ?
C3 C18 C20 113.9(16) . . ?
C19 C18 H18 106.7 . . ?
C3 C18 H18 106.7 . . ?
C20 C18 H18 106.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C21 C22 113(3) . . ?
C5 C21 C23 115.4(18) . . ?
C22 C21 C23 109(2) . . ?
C5 C21 H21 106.0 . . ?
C22 C21 H21 106.0 . . ?
C23 C21 H21 106.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N1 113(3) . . ?
C25 C24 H24A 109.0 . . ?
N1 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
N1 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C30 C25 C26 117.4 . . ?
C30 C25 C24 119.1(10) . . ?
C26 C25 C24 123.4(9) . . ?
C27 C26 C25 120.7 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.8 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.3 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O1P C7P C15P 90(6) . . ?
C17P C15P C16P 108(3) . . ?
C17P C15P C7P 141(6) . . ?
C16P C15P C7P 111(5) . . ?
C15P C16P H16D 109.5 . . ?
C15P C16P H16E 109.5 . . ?
H16D C16P H16E 109.5 . . ?
C15P C16P H16F 109.5 . . ?
H16D C16P H16F 109.5 . . ?
H16E C16P H16F 109.5 . . ?
C15P C17P H17D 109.5 . . ?
C15P C17P H17E 109.5 . . ?
H17D C17P H17E 109.5 . . ?
C15P C17P H17F 109.5 . . ?
H17D C17P H17F 109.5 . . ?
H17E C17P H17F 109.5 . . ?

_refine_diff_density_max         0.215
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_0.9GPa_22%P
_database_code_depnum_ccdc_archive 'CCDC 1408910'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#====================================================================
# start Validation Reply Form
_vrf_ATOM007_0.9GPa_22%P         
;
PROBLEM: _atom_site_aniso_label is missing

RESPONSE: The treatment of all non-H atoms isotropically is a consequence of 
the high-pressure data collection and the low fraction of unique reflections 
measured. This is not unusual for high-pressure data collections.

;
_vrf_PLAT029_0.9GPa_22%P         
;
PROBLEM: diffrn_measured_fraction_theta_full Low .......      0.285 Note 

RESPONSE: A low fraction of unique reflections is typical for data 
collections in a high-pressure cell. 

;
_vrf_PLAT201_0.9GPa_22%P         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         26 Report

RESPONSE: The treatment of some non-H atoms isotropically is a consequence of 
the high-pressure data collection and the low fraction of unique reflections 
measured. This is not unusual for high-pressure data collections.

;
# end Validation Reply Form
#==================================================================== 

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H37 N O3'
_chemical_formula_weight         459.60

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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.8605(14)
_cell_length_b                   8.2848(10)
_cell_length_c                   25.791(9)
_cell_angle_alpha                90.17(2)
_cell_angle_beta                 83.63(4)
_cell_angle_gamma                75.954(16)
_cell_volume                     1206.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_pressure       900000
_cell_measurement_reflns_used    328
_cell_measurement_theta_min      7.10
_cell_measurement_theta_max      18.53

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_ambient_pressure         900000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            4962
_diffrn_reflns_av_unetI/netI     0.2232
_diffrn_reflns_av_R_equivalents  0.2110
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         6.898
_diffrn_reflns_theta_max         24.314
_diffrn_reflns_theta_full        24.314
_diffrn_measured_fraction_theta_max 0.285
_diffrn_measured_fraction_theta_full 0.285
_diffrn_reflns_Laue_measured_fraction_max 0.285
_diffrn_reflns_Laue_measured_fraction_full 0.285
_diffrn_reflns_point_group_measured_fraction_max 0.285
_diffrn_reflns_point_group_measured_fraction_full 0.285
_reflns_number_total             1122
_reflns_number_gt                454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1122
_refine_ls_number_parameters     112
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.2990
_refine_ls_R_factor_gt           0.1408
_refine_ls_wR_factor_ref         0.4385
_refine_ls_wR_factor_gt          0.3361
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.774(2) 0.3895(15) 0.5241(12) 0.065(4) Uiso 1 1 d . . . A 1
H1A H 0.7481 0.4580 0.4977 0.098 Uiso 1 1 calc R U . A 1
H1B H 0.6713 0.4309 0.5518 0.098 Uiso 1 1 calc R U . A 1
H1C H 0.9207 0.3786 0.5319 0.098 Uiso 1 1 calc R U . A 1
O1 O 1.236(3) 0.840(2) 0.1962(17) 0.067(6) Uiso 0.78(2) 1 d . U P B 1
O2 O 0.569(2) 0.4784(13) 0.3983(12) 0.076(4) Uiso 1 1 d . . . B 1
O3 O 0.838(2) 0.5626(15) 0.4383(13) 0.082(4) Uiso 1 1 d . . . B 1
C6 C 0.8407(18) 0.9474(12) 0.1797(8) 0.058(2) Uiso 1 1 d DG U . B 1
C1 C 0.7855(19) 0.8719(10) 0.1356(8) 0.058(2) Uiso 1 1 d DG U . B 1
C2 C 0.6219(18) 0.9682(12) 0.1062(7) 0.058(2) Uiso 1 1 d DG U . B 1
H2 H 0.5844 0.9195 0.0767 0.069 Uiso 1 1 d G U . B 1
C3 C 0.5125(18) 1.1331(12) 0.1187(8) 0.058(2) Uiso 1 1 d G U . B 1
C4 C 0.5716(19) 1.2036(10) 0.1628(8) 0.058(2) Uiso 1 1 d G U . B 1
H4 H 0.4995 1.3146 0.1719 0.069 Uiso 1 1 d G U . B 1
C5 C 0.735(2) 1.1131(13) 0.1937(7) 0.058(2) Uiso 1 1 d DG U . B 1
C7 C 1.026(3) 0.849(2) 0.2076(18) 0.041(6) Uiso 0.78(2) 1 d . U P B 1
C8 C 0.9445(18) 0.7671(13) 0.2568(7) 0.058(2) Uiso 1 1 d DG U . B 1
C9 C 1.1150(12) 0.6666(14) 0.2841(8) 0.058(2) Uiso 1 1 d G U . B 1
H9 H 1.2742 0.6473 0.2713 0.070 Uiso 1 1 d G U . B 1
C10 C 1.0500(16) 0.5957(14) 0.3297(8) 0.058(2) Uiso 1 1 d G U . B 1
H10 H 1.1659 0.5313 0.3480 0.070 Uiso 1 1 d G U . B 1
C11 C 0.8130(18) 0.6193(14) 0.3487(7) 0.058(2) Uiso 1 1 d G U . B 1
C12 C 0.6429(13) 0.7161(14) 0.3208(8) 0.058(2) Uiso 1 1 d G U . B 1
H12 H 0.4834 0.7316 0.3328 0.070 Uiso 1 1 d G U . B 1
C13 C 0.7082(15) 0.7897(13) 0.2754(8) 0.058(2) Uiso 1 1 d G U . B 1
H13 H 0.5924 0.8548 0.2573 0.070 Uiso 1 1 d G U . B 1
C14 C 0.744(3) 0.549(2) 0.3993(18) 0.064(6) Uiso 1 1 d . . . B 1
C15 C 0.896(4) 0.694(2) 0.119(2) 0.049(6) Uiso 0.78(2) 1 d . U P B 1
H15 H 0.9896 0.6390 0.1464 0.058 Uiso 0.78(2) 1 calc R U P B 1
C16 C 1.061(4) 0.680(3) 0.065(3) 0.063(7) Uiso 0.78(2) 1 d . U P B 1
H16A H 1.1295 0.5643 0.0560 0.094 Uiso 0.78(2) 1 calc R U P B 1
H16B H 0.9689 0.7310 0.0387 0.094 Uiso 0.78(2) 1 calc R U P B 1
H16C H 1.1854 0.7347 0.0689 0.094 Uiso 0.78(2) 1 calc R U P B 1
C17 C 0.722(4) 0.588(3) 0.106(2) 0.071(6) Uiso 0.78(2) 1 d . U P B 1
H17A H 0.8101 0.4764 0.0957 0.106 Uiso 0.78(2) 1 calc R U P B 1
H17B H 0.6099 0.5854 0.1354 0.106 Uiso 0.78(2) 1 calc R U P B 1
H17C H 0.6397 0.6367 0.0771 0.106 Uiso 0.78(2) 1 calc R U P B 1
C18 C 0.347(3) 1.233(2) 0.0817(18) 0.060(5) Uiso 1 1 d . . . B 1
H18 H 0.2667 1.3390 0.0997 0.072 Uiso 1 1 calc R U . B 1
C19 C 0.480(3) 1.273(2) 0.0331(18) 0.067(5) Uiso 1 1 d . . . B 1
H19A H 0.6012 1.3250 0.0418 0.100 Uiso 1 1 calc R U . B 1
H19B H 0.5525 1.1721 0.0129 0.100 Uiso 1 1 calc R U . B 1
H19C H 0.3740 1.3470 0.0131 0.100 Uiso 1 1 calc R U . B 1
C20 C 0.154(3) 1.149(2) 0.0679(16) 0.072(5) Uiso 1 1 d . . . B 1
H20A H 0.0683 1.1237 0.0994 0.107 Uiso 1 1 calc R U . B 1
H20B H 0.0476 1.2236 0.0479 0.107 Uiso 1 1 calc R U . B 1
H20C H 0.2261 1.0487 0.0478 0.107 Uiso 1 1 calc R U . B 1
C21 C 0.800(3) 1.192(2) 0.2373(18) 0.077(6) Uiso 1 1 d . . . B 1
H21 H 0.8918 1.1020 0.2566 0.092 Uiso 1 1 calc R U . B 1
C22 C 0.965(4) 1.307(3) 0.222(2) 0.140(10) Uiso 1 1 d . . . B 1
H22A H 1.0002 1.3555 0.2536 0.210 Uiso 1 1 calc R U . B 1
H22B H 1.1091 1.2442 0.2034 0.210 Uiso 1 1 calc R U . B 1
H22C H 0.8884 1.3942 0.2012 0.210 Uiso 1 1 calc R U . B 1
C23 C 0.595(4) 1.284(3) 0.276(3) 0.122(8) Uiso 1 1 d . . . B 1
H23A H 0.6556 1.3325 0.3038 0.182 Uiso 1 1 calc R U . B 1
H23B H 0.4931 1.3697 0.2587 0.182 Uiso 1 1 calc R U . B 1
H23C H 0.5078 1.2068 0.2903 0.182 Uiso 1 1 calc R U . B 1
C24 C 0.740(3) 0.217(2) 0.5082(18) 0.077(6) Uiso 1 1 d . . . A 1
H24A H 0.5807 0.2283 0.4994 0.092 Uiso 1 1 calc R U . A 1
H24B H 0.8505 0.1716 0.4779 0.092 Uiso 1 1 calc R U . A 1
C25 C 0.785(2) 0.1016(15) 0.5538(9) 0.055(5) Uiso 1 1 d G . . A 1
C26 C 0.971(2) 0.0875(15) 0.5838(10) 0.061(5) Uiso 1 1 d G . . A 1
H26 H 1.0705 0.1591 0.5786 0.073 Uiso 1 1 d G U . A 1
C27 C 1.009(2) -0.0318(15) 0.6213(9) 0.073(6) Uiso 1 1 d G . . A 1
H27 H 1.1317 -0.0376 0.6417 0.088 Uiso 1 1 d G U . A 1
C28 C 0.870(2) -0.1401(15) 0.6288(9) 0.073(5) Uiso 1 1 d G . . A 1
H28 H 0.8993 -0.2216 0.6536 0.087 Uiso 1 1 d G U . A 1
C29 C 0.685(2) -0.1289(15) 0.5997(10) 0.068(5) Uiso 1 1 d G . . A 1
H29 H 0.5892 -0.2031 0.6046 0.082 Uiso 1 1 d G U . A 1
C30 C 0.642(2) -0.0073(15) 0.5629(9) 0.080(6) Uiso 1 1 d G . . A 1
H30 H 0.5139 0.0010 0.5440 0.096 Uiso 1 1 d G U . A 1
C7P C 0.997(7) 0.792(4) 0.1987(9) 0.050(12) Uiso 0.22(2) 1 d D U P B 2
C15P C 0.964(10) 0.711(4) 0.144(2) 0.045(12) Uiso 0.22(2) 1 d D U P B 2
C16P C 1.139(12) 0.707(9) 0.095(3) 0.062(10) Uiso 0.22(2) 1 d D U P B 2
H16D H 1.2395 0.7800 0.1004 0.094 Uiso 0.22(2) 1 calc R U P B 2
H16E H 1.2341 0.5957 0.0881 0.094 Uiso 0.22(2) 1 calc R U P B 2
H16F H 1.0534 0.7432 0.0658 0.094 Uiso 0.22(2) 1 calc R U P B 2
C17P C 0.808(12) 0.596(8) 0.135(4) 0.059(10) Uiso 0.22(2) 1 d D U P B 2
H17D H 0.6969 0.5968 0.1650 0.088 Uiso 0.22(2) 1 calc R U P B 2
H17E H 0.7231 0.6321 0.1052 0.088 Uiso 0.22(2) 1 calc R U P B 2
H17F H 0.9038 0.4845 0.1275 0.088 Uiso 0.22(2) 1 calc R U P B 2
O1P O 1.244(8) 0.788(8) 0.185(5) 0.056(9) Uiso 0.22(2) 1 d D U P B 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
N1 C24 1.55(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O1 C7 1.22(2) . ?
O2 C14 1.303(18) . ?
O3 C14 1.22(4) . ?
C6 C5 1.3904 . ?
C6 C1 1.4010 . ?
C6 C7 1.45(2) . ?
C1 C2 1.3880 . ?
C1 C15 1.50(3) . ?
C2 C3 1.3819 . ?
C2 H2 0.9298 . ?
C3 C4 1.3911 . ?
C3 C18 1.53(3) . ?
C4 C5 1.3945 . ?
C4 H4 0.9313 . ?
C5 C21 1.43(4) . ?
C7 C8 1.53(4) . ?
C8 C13 1.3820 . ?
C8 C9 1.3929 . ?
C9 C10 1.3745 . ?
C9 H9 0.9291 . ?
C10 C11 1.3871 . ?
C10 H10 0.9301 . ?
C11 C12 1.3887 . ?
C11 C14 1.49(4) . ?
C12 C13 1.3814 . ?
C12 H12 0.9291 . ?
C13 H13 0.9301 . ?
C15 C17 1.56(4) . ?
C15 C16 1.59(8) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.48(6) . ?
C18 C20 1.53(2) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.52(6) . ?
C21 C22 1.53(3) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.52(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.3745 . ?
C25 C26 1.3887 . ?
C26 C27 1.3817 . ?
C26 H26 0.9299 . ?
C27 C28 1.3516 . ?
C27 H27 0.9295 . ?
C28 C29 1.3683 . ?
C28 H28 0.9300 . ?
C29 C30 1.3842 . ?
C29 H29 0.9299 . ?
C30 H30 0.9296 . ?
C7P O1P 1.447(11) . ?
C7P C15P 1.613(10) . ?
C15P C17P 1.510(11) . ?
C15P C16P 1.532(11) . ?
C16P H16D 0.9600 . ?
C16P H16E 0.9600 . ?
C16P H16F 0.9600 . ?
C17P H17D 0.9600 . ?
C17P H17E 0.9600 . ?
C17P H17F 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
C24 N1 H1A 109.5 . . ?
C24 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C24 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 C6 C1 121.4 . . ?
C5 C6 C7 121.3(15) . . ?
C1 C6 C7 117.1(16) . . ?
C2 C1 C6 117.8 . . ?
C2 C1 C15 119.4(18) . . ?
C6 C1 C15 122.8(18) . . ?
C3 C2 C1 122.8 . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.5 . . ?
C2 C3 C4 117.8 . . ?
C2 C3 C18 118.9(14) . . ?
C4 C3 C18 123.1(14) . . ?
C3 C4 C5 122.0 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 118.3 . . ?
C6 C5 C21 121.3(10) . . ?
C4 C5 C21 120.3(10) . . ?
O1 C7 C6 124(3) . . ?
O1 C7 C8 120(3) . . ?
C6 C7 C8 116.2(17) . . ?
C13 C8 C9 119.0 . . ?
C13 C8 C7 122.5(9) . . ?
C9 C8 C7 118.6(9) . . ?
C10 C9 C8 120.6 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.6 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 118.8 . . ?
C10 C11 C14 120.5(10) . . ?
C12 C11 C14 120.7(10) . . ?
C13 C12 C11 120.7 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.3 . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O3 C14 O2 124(3) . . ?
O3 C14 C11 122.5(18) . . ?
O2 C14 C11 114(3) . . ?
C1 C15 C17 116.1(16) . . ?
C1 C15 C16 111(2) . . ?
C17 C15 C16 100(4) . . ?
C1 C15 H15 109.5 . . ?
C17 C15 H15 109.5 . . ?
C16 C15 H15 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 110(3) . . ?
C19 C18 C3 111.9(14) . . ?
C20 C18 C3 114.0(15) . . ?
C19 C18 H18 107.0 . . ?
C20 C18 H18 107.0 . . ?
C3 C18 H18 107.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C21 C23 115.4(18) . . ?
C5 C21 C22 114(3) . . ?
C23 C21 C22 109(2) . . ?
C5 C21 H21 105.7 . . ?
C23 C21 H21 105.7 . . ?
C22 C21 H21 105.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N1 109(3) . . ?
C25 C24 H24A 109.9 . . ?
N1 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
N1 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C30 C25 C26 117.4 . . ?
C30 C25 C24 117.4(10) . . ?
C26 C25 C24 124.9(10) . . ?
C27 C26 C25 120.7 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.9 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.4 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O1P C7P C15P 95(5) . . ?
C17P C15P C16P 109(3) . . ?
C17P C15P C7P 128(7) . . ?
C16P C15P C7P 122(6) . . ?
C15P C16P H16D 109.5 . . ?
C15P C16P H16E 109.5 . . ?
H16D C16P H16E 109.5 . . ?
C15P C16P H16F 109.5 . . ?
H16D C16P H16F 109.5 . . ?
H16E C16P H16F 109.5 . . ?
C15P C17P H17D 109.5 . . ?
C15P C17P H17E 109.5 . . ?
H17D C17P H17E 109.5 . . ?
C15P C17P H17F 109.5 . . ?
H17D C17P H17F 109.5 . . ?
H17E C17P H17F 109.5 . . ?

_refine_diff_density_max         0.197
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.051

