# Electronic Supplementary Material (ESI) for RSC Sustainability.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_sadm
_database_code_depnum_ccdc_archive 'CCDC 2220003'
loop_
_audit_author_name
_audit_author_address
'Samantha Piper'
;Monash University
Australia
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2022-11-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H88 N2 O4'
_chemical_formula_sum            'C44 H88 N2 O4'
_chemical_formula_weight         709.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   4.9030(10)
_cell_length_b                   5.4300(11)
_cell_length_c                   43.425(9)
_cell_angle_alpha                88.35(3)
_cell_angle_beta                 92.03(3)
_cell_angle_gamma                71.30(3)
_cell_volume                     1093.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4529
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      32.283
_cell_measurement_theta_min      0.939
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4543
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1530 before and 0.0858 after correction.
The Ratio of minimum to maximum transmission is 0.6087.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.724
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            18816
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.724
_diffrn_reflns_theta_full        25.249
_diffrn_reflns_theta_max         32.283
_diffrn_reflns_theta_min         0.939
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.724
_diffrn_measurement_device_type  'Dectris Eiger 16m'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.710923
_diffrn_source                   'MX2 beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3165
_reflns_number_total             5613
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       Blue-Ice
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1827P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.2807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H21A(0.062) H21B(0.062) H22A(0.062) H22B(0.062) H18A(0.064)
 H18B(0.064) H13A(0.069) H13B(0.069) H16A(0.066) H16B(0.066) H20A(0.064)
 H20B(0.064) H12A(0.07) H12B(0.07) H9A(0.072) H9B(0.072) H17A(0.067)
 H17B(0.067) H14A(0.068) H14B(0.068) H10A(0.072) H10B(0.072) H11A(0.071)
 H11B(0.071) H7A(0.073) H7B(0.073) H15A(0.069) H15B(0.069) H8A(0.073)
 H8B(0.073) H5A(0.076) H5B(0.076) H6A(0.076) H6B(0.076) H3A(0.08) H3B(0.08)
 H4A(0.079) H4B(0.079) H2A(0.093) H2B(0.093) H1A(0.124) H1B(0.124) H1C(0.124)
 Fixed X: H21A(1.028742) H21B(0.885062) H22A(0.696718) H22B(0.830004)
 H18A(0.081751) H18B(0.050304) H13A(0.304527) H13B(0.301199) H16A(-0.023226)
 H16B(-0.031497) H20A(0.418931) H20B(0.566522) H12A(-0.153458) H12B(-0.157195)
 H9A(0.199042) H9B(0.189402) H17A(0.435905) H17B(0.452432) H14A(-0.094306)
 H14B(-0.099296) H10A(-0.206126) H10B(-0.212761) H11A(0.24925) H11B(0.244165)
 H7A(0.147721) H7B(0.134788) H15A(0.367832) H15B(0.360035) H8A(-0.256532) H8B(-
 0.267882) H5A(0.098483) H5B(0.081433) H6A(-0.307562) H6B(-0.320963)
 H3A(0.049647) H3B(0.024448) H4A(-0.356338) H4B(-0.375118) H2A(-0.396966) H2B(-
 0.437648) H1A(-0.032456) H1B(-0.003696) H1C(-0.280726)
 Fixed Y: H21A(-1.305124) H21B(-1.088018) H22A(-1.381736) H22B(-1.598323)
 H18A(-0.556099) H18B(-0.330021) H13A(0.21213) H13B(0.430872) H16A(-0.200069)
 H16B(0.019704) H20A(-1.083137) H20B(-1.294298) H12A(0.473436) H12B(0.692179)
 H9A(0.872955) H9B(1.093912) H17A(-0.225528) H17B(-0.442777) H14A(0.139873)
 H14B(0.359706) H10A(0.803245) H10B(1.022465) H11A(0.542473) H11B(0.76192)
 H7A(1.203417) H7B(1.424926) H15A(-0.115404) H15B(0.103598) H8A(1.130368)
 H8B(1.350998) H5A(1.532335) H5B(1.755851) H6A(1.458642) H6B(1.680084)
 H3A(1.861222) H3B(2.087906) H4A(1.783431) H4B(2.006568) H2A(2.102442)
 H2B(2.325559) H1A(2.42037) H1B(2.203735) H1C(2.459889)
 Fixed Z: H21A(0.545546) H21B(0.518851) H22A(0.493152) H22B(0.520174)
 H18A(0.628183) H18B(0.602216) H13A(0.736723) H13B(0.71114) H16A(0.668313)
 H16B(0.642564) H20A(0.533473) H20B(0.560737) H12A(0.752283) H12B(0.726664)
 H9A(0.820023) H9B(0.794464) H17A(0.628148) H17B(0.654472) H14A(0.710269)
 H14B(0.684728) H10A(0.794444) H10B(0.768774) H11A(0.778369) H11B(0.752807)
 H7A(0.861848) H7B(0.836242) H15A(0.695075) H15B(0.669371) H8A(0.836634)
 H8B(0.810965) H5A(0.90368) H5B(0.878182) H6A(0.878739) H6B(0.8531)
 H3A(0.945539) H3B(0.920193) H4A(0.921139) H4B(0.895536) H2A(0.964712)
 H2B(0.938431) H1A(0.960622) H1B(0.987423) H1C(0.984746)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4244(3) -0.6276(3) 0.60127(3) 0.0543(4) Uani 1 1 d . . . . .
O2 O 0.1229(3) -0.8238(3) 0.57986(3) 0.0609(4) Uani 1 1 d . . . . .
N1 N 0.5950(3) -0.9381(3) 0.56840(4) 0.0528(4) Uani 1 1 d D . . . .
C19 C 0.3618(4) -0.8010(3) 0.58268(4) 0.0503(4) Uani 1 1 d . . . . .
C21 C 0.8616(4) -1.2381(4) 0.53065(4) 0.0514(4) Uani 1 1 d . . . . .
H21A H 1.028742 -1.305124 0.545546 0.062 Uiso 1 1 calc R U . . .
H21B H 0.885062 -1.088018 0.518851 0.062 Uiso 1 1 calc R U . . .
C22 C 0.8601(4) -1.4507(3) 0.50847(4) 0.0517(4) Uani 1 1 d . . . . .
H22A H 0.696718 -1.381736 0.493152 0.062 Uiso 1 1 calc R U . . .
H22B H 0.830004 -1.598323 0.520174 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1868(4) -0.4553(4) 0.61709(4) 0.0536(5) Uani 1 1 d . . . . .
H18A H 0.081751 -0.556099 0.628183 0.064 Uiso 1 1 calc R U . . .
H18B H 0.050304 -0.330021 0.602216 0.064 Uiso 1 1 calc R U . . .
C13 C 0.1777(4) 0.3494(4) 0.72235(5) 0.0576(5) Uani 1 1 d . . . . .
H13A H 0.304527 0.212130 0.736723 0.069 Uiso 1 1 calc R U . . .
H13B H 0.301199 0.430872 0.711140 0.069 Uiso 1 1 calc R U . . .
C16 C 0.0967(4) -0.1134(4) 0.65730(4) 0.0551(5) Uani 1 1 d . . . . .
H16A H -0.023226 -0.200069 0.668313 0.066 Uiso 1 1 calc R U . . .
H16B H -0.031497 0.019704 0.642564 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5875(4) -1.1466(4) 0.54824(4) 0.0534(5) Uani 1 1 d . . . . .
H20A H 0.418931 -1.083137 0.533473 0.064 Uiso 1 1 calc R U . . .
H20B H 0.566522 -1.294298 0.560737 0.064 Uiso 1 1 calc R U . . .
C12 C -0.0302(4) 0.5548(4) 0.74101(5) 0.0581(5) Uani 1 1 d . . . . .
H12A H -0.153458 0.473436 0.752283 0.070 Uiso 1 1 calc R U . . .
H12B H -0.157195 0.692179 0.726664 0.070 Uiso 1 1 calc R U . . .
C9 C 0.0690(4) 1.0106(4) 0.80593(5) 0.0600(5) Uani 1 1 d . . . . .
H9A H 0.199042 0.872955 0.820023 0.072 Uiso 1 1 calc R U . . .
H9B H 0.189402 1.093912 0.794464 0.072 Uiso 1 1 calc R U . . .
C17 C 0.3203(4) -0.3140(4) 0.63960(5) 0.0561(5) Uani 1 1 d . . . . .
H17A H 0.435905 -0.225528 0.628148 0.067 Uiso 1 1 calc R U . . .
H17B H 0.452432 -0.442777 0.654472 0.067 Uiso 1 1 calc R U . . .
C14 C 0.0281(4) 0.2228(4) 0.69910(5) 0.0571(5) Uani 1 1 d . . . . .
H14A H -0.094306 0.139873 0.710269 0.068 Uiso 1 1 calc R U . . .
H14B H -0.099296 0.359706 0.684728 0.068 Uiso 1 1 calc R U . . .
C10 C -0.0842(4) 0.8850(4) 0.78300(5) 0.0601(5) Uani 1 1 d . . . . .
H10A H -0.206126 0.803245 0.794444 0.072 Uiso 1 1 calc R U . . .
H10B H -0.212761 1.022465 0.768774 0.072 Uiso 1 1 calc R U . . .
C11 C 0.1214(4) 0.6802(4) 0.76413(5) 0.0592(5) Uani 1 1 d . . . . .
H11A H 0.249250 0.542473 0.778369 0.071 Uiso 1 1 calc R U . . .
H11B H 0.244165 0.761920 0.752807 0.071 Uiso 1 1 calc R U . . .
C7 C 0.0160(4) 1.3407(4) 0.84784(5) 0.0609(5) Uani 1 1 d . . . . .
H7A H 0.147721 1.203417 0.861848 0.073 Uiso 1 1 calc R U . . .
H7B H 0.134788 1.424926 0.836242 0.073 Uiso 1 1 calc R U . . .
C15 C 0.2389(4) 0.0195(4) 0.68059(5) 0.0572(5) Uani 1 1 d . . . . .
H15A H 0.367832 -0.115404 0.695075 0.069 Uiso 1 1 calc R U . . .
H15B H 0.360035 0.103598 0.669371 0.069 Uiso 1 1 calc R U . . .
C8 C -0.1370(4) 1.2139(4) 0.82506(5) 0.0608(5) Uani 1 1 d . . . . .
H8A H -0.256532 1.130368 0.836634 0.073 Uiso 1 1 calc R U . . .
H8B H -0.267882 1.350998 0.810965 0.073 Uiso 1 1 calc R U . . .
C5 C -0.0352(5) 1.6697(4) 0.88984(5) 0.0630(5) Uani 1 1 d . . . . .
H5A H 0.098483 1.532335 0.903680 0.076 Uiso 1 1 calc R U . . .
H5B H 0.081433 1.755851 0.878182 0.076 Uiso 1 1 calc R U . . .
C6 C -0.1891(5) 1.5429(4) 0.86710(5) 0.0630(5) Uani 1 1 d . . . . .
H6A H -0.307562 1.458642 0.878739 0.076 Uiso 1 1 calc R U . . .
H6B H -0.320963 1.680084 0.853100 0.076 Uiso 1 1 calc R U . . .
C3 C -0.0879(5) 1.9982(5) 0.93197(5) 0.0668(6) Uani 1 1 d . . . . .
H3A H 0.049647 1.861222 0.945539 0.080 Uiso 1 1 calc R U . . .
H3B H 0.024448 2.087906 0.920193 0.080 Uiso 1 1 calc R U . . .
C4 C -0.2406(5) 1.8699(5) 0.90939(5) 0.0660(6) Uani 1 1 d . . . . .
H4A H -0.356338 1.783431 0.921139 0.079 Uiso 1 1 calc R U . . .
H4B H -0.375118 2.006568 0.895536 0.079 Uiso 1 1 calc R U . . .
C2 C -0.2930(5) 2.1939(5) 0.95196(6) 0.0775(7) Uani 1 1 d . . . . .
H2A H -0.396966 2.102442 0.964712 0.093 Uiso 1 1 calc R U . . .
H2B H -0.437648 2.325559 0.938431 0.093 Uiso 1 1 calc R U . . .
C1 C -0.1387(6) 2.3318(6) 0.97308(6) 0.0826(7) Uani 1 1 d . . . . .
H1A H -0.032456 2.420370 0.960622 0.124 Uiso 1 1 calc R U . . .
H1B H -0.003696 2.203735 0.987423 0.124 Uiso 1 1 calc R U . . .
H1C H -0.280726 2.459889 0.984746 0.124 Uiso 1 1 calc R U . . .
H1 H 0.764(4) -0.911(4) 0.5727(4) 0.059(5) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C19 1.3580(19) . ?
O1 C18 1.449(2) . ?
O2 C19 1.219(2) . ?
N1 C19 1.333(2) . ?
N1 C20 1.460(2) . ?
N1 H1 0.900(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.527(2) . ?
C21 C20 1.517(3) . ?
C22 C22 1.527(3) 2_726 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.514(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.523(3) . ?
C13 C14 1.530(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.523(3) . ?
C16 C15 1.531(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.528(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.528(3) . ?
C9 C8 1.525(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.522(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.527(3) . ?
C7 C6 1.524(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.529(3) . ?
C5 C4 1.526(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.526(3) . ?
C3 C2 1.524(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.526(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 O1 C18 116.72(13) . . ?
C19 N1 C20 121.31(14) . . ?
C19 N1 H1 118.9(13) . . ?
C20 N1 H1 119.6(13) . . ?
O2 C19 O1 123.44(16) . . ?
O2 C19 N1 125.91(16) . . ?
N1 C19 O1 110.66(14) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C20 C21 C22 112.55(13) . . ?
C21 C22 C22 112.61(16) . 2_726 ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C22 C22 H22A 109.1 2_726 . ?
C22 C22 H22B 109.1 2_726 . ?
H22A C22 H22B 107.8 . . ?
O1 C18 H18A 110.5 . . ?
O1 C18 H18B 110.5 . . ?
O1 C18 C17 105.96(14) . . ?
H18A C18 H18B 108.7 . . ?
C17 C18 H18A 110.5 . . ?
C17 C18 H18B 110.5 . . ?
H13A C13 H13B 107.7 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C12 C13 C14 113.76(16) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C17 C16 C15 111.53(15) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
N1 C20 C21 110.57(13) . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C13 C12 C11 113.34(16) . . ?
H12A C12 H12B 107.7 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C8 C9 C10 113.47(17) . . ?
C18 C17 C16 112.87(15) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 113.01(15) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 C9 113.47(17) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 C12 113.79(16) . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C6 C7 C8 113.61(17) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C14 C15 C16 114.43(15) . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C9 C8 C7 113.47(17) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113.44(17) . . ?
C7 C6 C5 113.47(17) . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C2 C3 C4 113.53(19) . . ?
C5 C4 C3 113.59(18) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C3 C2 C1 112.9(2) . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O2 0.900(15) 1.982(15) 2.879(2) 175.1(19) 1_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C18 C17 C16 177.31(15) . . . . ?
C19 O1 C18 C17 171.55(15) . . . . ?
C19 N1 C20 C21 170.00(16) . . . . ?
C22 C21 C20 N1 -178.24(15) . . . . ?
C18 O1 C19 O2 -3.1(3) . . . . ?
C18 O1 C19 N1 176.91(15) . . . . ?
C13 C12 C11 C10 -179.75(17) . . . . ?
C13 C14 C15 C16 179.39(16) . . . . ?
C20 N1 C19 O1 176.96(15) . . . . ?
C20 N1 C19 O2 -3.1(3) . . . . ?
C20 C21 C22 C22 -178.12(19) . . . 2_726 ?
C12 C13 C14 C15 179.69(17) . . . . ?
C9 C10 C11 C12 -179.67(17) . . . . ?
C17 C16 C15 C14 179.92(17) . . . . ?
C14 C13 C12 C11 -179.91(17) . . . . ?
C10 C9 C8 C7 -179.64(17) . . . . ?
C15 C16 C17 C18 178.12(16) . . . . ?
C8 C9 C10 C11 -179.44(17) . . . . ?
C8 C7 C6 C5 -179.90(18) . . . . ?
C6 C7 C8 C9 -179.70(18) . . . . ?
C6 C5 C4 C3 -179.63(19) . . . . ?
C4 C5 C6 C7 -179.31(18) . . . . ?
C4 C3 C2 C1 -176.7(2) . . . . ?
C2 C3 C4 C5 -178.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_sadm                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.925 Why?  
RESPONSE: data were limited by hardware constraints, including a phi 
axis rotation only and the minimum available detector distance. The
overall data to parameter ratio is greater than 10. 
;
####################################################################### 
# 
# 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_c18-mdp_1c_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2220004'
loop_
_audit_author_name
_audit_author_address
'Craig M. Forsyth'
;Monash University
Australia
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H86 N2 O4'
_chemical_formula_sum            'C51 H86 N2 O4'
_chemical_formula_weight         791.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   5.0770(10)
_cell_length_b                   93.923(19)
_cell_length_c                   5.4320(11)
_cell_angle_alpha                90
_cell_angle_beta                 115.03(3)
_cell_angle_gamma                90
_cell_volume                     2347.0(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5340
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.119
_cell_measurement_theta_min      0.434
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1791
_diffrn_reflns_av_unetI/netI     0.1170
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       115
_diffrn_reflns_limit_k_min       -115
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            28231
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         0.434
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Dectris Eiger 16m'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.710764
_diffrn_source                   'MX2 beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2836
_reflns_number_total             4285
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       XDS
_computing_data_collection       Blue-Ice
_computing_data_reduction        XDS
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.1254
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1554P)²+2.7786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3363
_refine_ls_wR_factor_ref         0.3481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C3(0.5) H3(0.5) C3'(0.5) H3'(0.5) C4(0.5) H4(0.5) C4'(0.5)
 H4'(0.5) C6(0.5) H6(0.5) C6'(0.5) H6'(0.5) C7(0.5) H7(0.5) C7'(0.5) H7'(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
  C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
2.b Me refined with riding coordinates:
 C33(H33A,H33B,H33C)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C3'(H3'), C4(H4), C4'(H4'), C6(H6), C6'(H6'), C7(H7), C7'(H7')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1478(6) 0.19482(3) 1.7120(7) 0.0453(8) Uani 1 1 d . . . . .
O2 O -0.2749(6) 0.18373(3) 1.4599(7) 0.0458(8) Uani 1 1 d . . . . .
N1 N -0.2712(7) 0.20027(4) 1.7529(8) 0.0433(9) Uani 1 1 d . . . . .
C1 C -0.1093(9) 0.19332(4) 1.6489(9) 0.0403(10) Uani 1 1 d . . . . .
C2 C -0.1729(8) 0.21218(4) 1.9267(9) 0.0404(10) Uani 1 1 d . . . . .
C3 C -0.3705(16) 0.22261(9) 1.9039(19) 0.044(2) Uani 0.5 1 d . . P A 1
H3 H -0.566373 0.221619 1.773867 0.053 Uiso 0.5 1 calc R U P A 1
C3' C -0.2824(18) 0.21438(9) 2.116(2) 0.048(2) Uani 0.5 1 d . . P A 2
H3' H -0.415263 0.207772 2.133439 0.057 Uiso 0.5 1 calc R U P A 2
C4 C -0.2880(17) 0.23467(8) 2.0689(19) 0.041(2) Uani 0.5 1 d . . P A 1
H4 H -0.429560 0.241697 2.050745 0.049 Uiso 0.5 1 calc R U P A 1
C4' C -0.1967(17) 0.22644(8) 2.2835(19) 0.0406(19) Uani 0.5 1 d . . P A 2
H4' H -0.267392 0.227774 2.418255 0.049 Uiso 0.5 1 calc R U P A 2
C5 C -0.0087(8) 0.23657(4) 2.2557(10) 0.0411(10) Uani 1 1 d . . . . .
C6 C 0.1965(18) 0.22603(8) 2.2891(19) 0.042(2) Uani 0.5 1 d . . P A 1
H6 H 0.391465 0.227154 2.420433 0.050 Uiso 0.5 1 calc R U P A 1
C6' C 0.0820(17) 0.23406(9) 2.053(2) 0.044(2) Uani 0.5 1 d . . P A 2
H6' H 0.205439 0.240879 2.026255 0.053 Uiso 0.5 1 calc R U P A 2
C7 C 0.1135(16) 0.21374(8) 2.1276(19) 0.042(2) Uani 0.5 1 d . . P A 1
H7 H 0.251626 0.206404 2.153968 0.051 Uiso 0.5 1 calc R U P A 1
C7' C 0.0034(16) 0.22223(9) 1.8885(19) 0.043(2) Uani 0.5 1 d . . P A 2
H7' H 0.069840 0.221028 1.750479 0.051 Uiso 0.5 1 calc R U P A 2
C8 C 0.0723(12) 0.250000 2.4254(14) 0.0429(14) Uani 1 2 d S T P A .
H8A H -0.026755 0.250000 2.548028 0.051 Uiso 1 2 calc R U P . .
H8B H 0.284522 0.250000 2.539837 0.051 Uiso 1 2 calc R U P . .
C16 C -0.1196(8) 0.17567(4) 1.3356(9) 0.0430(10) Uani 1 1 d . . . . .
H16A H 0.023878 0.169273 1.471170 0.052 Uiso 1 1 calc R U . . .
H16B H -0.014528 0.182209 1.265223 0.052 Uiso 1 1 calc R U . . .
C17 C -0.3389(8) 0.16712(4) 1.1072(10) 0.0440(10) Uani 1 1 d . . . . .
H17A H -0.471572 0.173635 0.965767 0.053 Uiso 1 1 calc R U . . .
H17B H -0.456633 0.161370 1.176389 0.053 Uiso 1 1 calc R U . . .
C18 C -0.1872(9) 0.15722(4) 0.9820(10) 0.0451(11) Uani 1 1 d . . . . .
H18A H -0.066387 0.163025 0.917112 0.054 Uiso 1 1 calc R U . . .
H18B H -0.056265 0.150691 1.124102 0.054 Uiso 1 1 calc R U . . .
C19 C -0.4012(8) 0.14848(5) 0.7461(10) 0.0456(11) Uani 1 1 d . . . . .
H19A H -0.522795 0.154998 0.598546 0.055 Uiso 1 1 calc R U . . .
H19B H -0.531369 0.143212 0.807643 0.055 Uiso 1 1 calc R U . . .
C20 C -0.2510(8) 0.13787(5) 0.6339(9) 0.0429(10) Uani 1 1 d . . . . .
H20A H -0.118663 0.143141 0.575176 0.051 Uiso 1 1 calc R U . . .
H20B H -0.131274 0.131293 0.781278 0.051 Uiso 1 1 calc R U . . .
C21 C -0.4618(8) 0.12916(5) 0.3955(10) 0.0439(10) Uani 1 1 d . . . . .
H21A H -0.596327 0.124036 0.453527 0.053 Uiso 1 1 calc R U . . .
H21B H -0.579352 0.135746 0.247215 0.053 Uiso 1 1 calc R U . . .
C22 C -0.3148(8) 0.11841(5) 0.2852(10) 0.0461(11) Uani 1 1 d . . . . .
H22A H -0.177769 0.123503 0.229945 0.055 Uiso 1 1 calc R U . . .
H22B H -0.200281 0.111702 0.432332 0.055 Uiso 1 1 calc R U . . .
C23 C -0.5264(8) 0.10997(5) 0.0445(10) 0.0449(11) Uani 1 1 d . . . . .
H23A H -0.638890 0.116679 -0.103354 0.054 Uiso 1 1 calc R U . . .
H23B H -0.665360 0.105010 0.099183 0.054 Uiso 1 1 calc R U . . .
C24 C -0.3813(9) 0.09900(5) -0.0649(10) 0.0474(11) Uani 1 1 d . . . . .
H24A H -0.239488 0.103930 -0.116104 0.057 Uiso 1 1 calc R U . . .
H24B H -0.272203 0.092170 0.081865 0.057 Uiso 1 1 calc R U . . .
C25 C -0.5926(9) 0.09080(5) -0.3087(10) 0.0470(11) Uani 1 1 d . . . . .
H25A H -0.697966 0.097615 -0.456900 0.056 Uiso 1 1 calc R U . . .
H25B H -0.737652 0.086093 -0.258741 0.056 Uiso 1 1 calc R U . . .
C26 C -0.4500(9) 0.07954(5) -0.4146(10) 0.0499(12) Uani 1 1 d . . . . .
H26A H -0.303345 0.084209 -0.462792 0.060 Uiso 1 1 calc R U . . .
H26B H -0.346912 0.072631 -0.267455 0.060 Uiso 1 1 calc R U . . .
C27 C -0.6626(9) 0.07155(5) -0.6601(10) 0.0483(11) Uani 1 1 d . . . . .
H27A H -0.764229 0.078451 -0.807800 0.058 Uiso 1 1 calc R U . . .
H27B H -0.810454 0.066968 -0.612416 0.058 Uiso 1 1 calc R U . . .
C28 C -0.5209(9) 0.06016(5) -0.7650(11) 0.0529(12) Uani 1 1 d . . . . .
H28A H -0.370803 0.064708 -0.809946 0.063 Uiso 1 1 calc R U . . .
H28B H -0.422255 0.053157 -0.618484 0.063 Uiso 1 1 calc R U . . .
C29 C -0.7361(9) 0.05233(5) -1.0153(11) 0.0530(12) Uani 1 1 d . . . . .
H29A H -0.890162 0.048075 -0.972445 0.064 Uiso 1 1 calc R U . . .
H29B H -0.829502 0.059284 -1.164008 0.064 Uiso 1 1 calc R U . . .
C30 C -0.5962(10) 0.04063(5) -1.1137(11) 0.0586(13) Uani 1 1 d . . . . .
H30A H -0.505556 0.033586 -0.965995 0.070 Uiso 1 1 calc R U . . .
H30B H -0.439781 0.044852 -1.153514 0.070 Uiso 1 1 calc R U . . .
C31 C -0.8097(10) 0.03294(5) -1.3665(12) 0.0576(13) Uani 1 1 d . . . . .
H31A H -0.970386 0.029074 -1.328950 0.069 Uiso 1 1 calc R U . . .
H31B H -0.894200 0.039925 -1.516162 0.069 Uiso 1 1 calc R U . . .
C32 C -0.6743(12) 0.02088(6) -1.4590(14) 0.0770(18) Uani 1 1 d . . . . .
H32A H -0.510512 0.024678 -1.492515 0.092 Uiso 1 1 calc R U . . .
H32B H -0.594656 0.013740 -1.311621 0.092 Uiso 1 1 calc R U . . .
C33 C -0.8881(13) 0.01361(6) -1.7148(14) 0.0792(18) Uani 1 1 d . . . . .
H33A H -0.789207 0.005941 -1.764892 0.119 Uiso 1 1 calc R U . . .
H33B H -1.048698 0.009622 -1.681889 0.119 Uiso 1 1 calc R U . . .
H33C H -0.964513 0.020564 -1.862872 0.119 Uiso 1 1 calc R U . . .
H1 H -0.442(8) 0.1975(3) 1.709(8) 0.020(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.209(5) . ?
O2 C1 1.357(5) . ?
O2 C16 1.449(5) . ?
N1 C1 1.347(5) . ?
N1 C2 1.411(6) . ?
C2 C3 1.370(9) . ?
C2 C3' 1.377(10) . ?
C2 C7 1.408(9) . ?
C2 C7' 1.376(9) . ?
C3 C4 1.394(12) . ?
C3' C4' 1.401(13) . ?
C4 C5 1.362(9) . ?
C4' C5 1.401(9) . ?
C5 C6 1.392(9) . ?
C5 C6' 1.380(10) . ?
C5 C8 1.513(6) . ?
C6 C7 1.402(12) . ?
C6' C7' 1.376(12) . ?
C16 C17 1.502(6) . ?
C17 C18 1.538(6) . ?
C18 C19 1.523(6) . ?
C19 C20 1.529(5) . ?
C20 C21 1.522(6) . ?
C21 C22 1.521(5) . ?
C22 C23 1.518(6) . ?
C23 C24 1.526(6) . ?
C24 C25 1.515(6) . ?
C25 C26 1.525(6) . ?
C26 C27 1.513(6) . ?
C27 C28 1.527(6) . ?
C28 C29 1.526(6) . ?
C29 C30 1.523(6) . ?
C30 C31 1.524(7) . ?
C31 C32 1.517(7) . ?
C32 C33 1.516(8) . ?

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
C1 O2 C16 114.4(3) . . ?
C1 N1 C2 124.0(3) . . ?
O1 C1 O2 122.8(4) . . ?
O1 C1 N1 127.0(4) . . ?
N1 C1 O2 110.3(3) . . ?
C3 C2 N1 117.9(5) . . ?
C3 C2 C7 118.1(6) . . ?
C3' C2 N1 118.6(5) . . ?
C7 C2 N1 123.9(5) . . ?
C7' C2 N1 120.7(5) . . ?
C7' C2 C3' 120.2(6) . . ?
C2 C3 C4 120.9(7) . . ?
C2 C3' C4' 119.6(7) . . ?
C5 C4 C3 121.4(7) . . ?
C5 C4' C3' 121.2(7) . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 C8 119.5(5) . . ?
C4' C5 C8 121.5(5) . . ?
C6 C5 C8 121.2(5) . . ?
C6' C5 C4' 116.2(6) . . ?
C6' C5 C8 122.1(5) . . ?
C5 C6 C7 119.6(7) . . ?
C7' C6' C5 123.6(7) . . ?
C6 C7 C2 120.6(7) . . ?
C6' C7' C2 118.9(8) . . ?
C5 C8 C5 112.9(6) 4_565 . ?
O2 C16 C17 107.7(3) . . ?
C16 C17 C18 110.7(3) . . ?
C19 C18 C17 112.7(3) . . ?
C18 C19 C20 112.9(3) . . ?
C21 C20 C19 113.5(3) . . ?
C22 C21 C20 114.0(3) . . ?
C23 C22 C21 113.6(3) . . ?
C22 C23 C24 113.9(3) . . ?
C25 C24 C23 113.8(3) . . ?
C24 C25 C26 114.1(3) . . ?
C27 C26 C25 113.6(3) . . ?
C26 C27 C28 113.8(3) . . ?
C29 C28 C27 113.4(4) . . ?
C30 C29 C28 113.4(4) . . ?
C29 C30 C31 113.5(4) . . ?
C32 C31 C30 113.8(4) . . ?
C33 C32 C31 113.0(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1 0.84(4) 2.10(4) 2.909(4) 161(3) 1_455 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C16 C17 C18 -174.8(3) . . . . ?
N1 C2 C3 C4 -179.9(7) . . . . ?
N1 C2 C3' C4' -177.5(6) . . . . ?
N1 C2 C7 C6 178.7(6) . . . . ?
N1 C2 C7' C6' 176.6(6) . . . . ?
C1 O2 C16 C17 -172.3(3) . . . . ?
C1 N1 C2 C3 145.0(6) . . . . ?
C1 N1 C2 C3' -149.9(6) . . . . ?
C1 N1 C2 C7 -37.0(8) . . . . ?
C1 N1 C2 C7' 37.2(7) . . . . ?
C2 N1 C1 O1 10.2(7) . . . . ?
C2 N1 C1 O2 -171.2(4) . . . . ?
C2 C3 C4 C5 0.8(13) . . . . ?
C2 C3' C4' C5 2.1(12) . . . . ?
C3 C2 C7 C6 -3.4(11) . . . . ?
C3 C4 C5 C6 -2.3(11) . . . . ?
C3 C4 C5 C8 178.5(7) . . . . ?
C3' C2 C7' C6' 3.8(11) . . . . ?
C3' C4' C5 C6' 0.9(11) . . . . ?
C3' C4' C5 C8 176.7(7) . . . . ?
C4 C5 C6 C7 0.9(11) . . . . ?
C4 C5 C8 C5 -54.5(8) . . . 4_565 ?
C4' C5 C6' C7' -1.7(11) . . . . ?
C4' C5 C8 C5 -121.2(6) . . . 4_565 ?
C5 C6 C7 C2 1.9(12) . . . . ?
C5 C6' C7' C2 -0.7(12) . . . . ?
C6 C5 C8 C5 126.3(5) . . . 4_565 ?
C6' C5 C8 C5 54.4(8) . . . 4_565 ?
C7 C2 C3 C4 2.1(11) . . . . ?
C7' C2 C3' C4' -4.6(11) . . . . ?
C8 C5 C6 C7 -179.9(7) . . . . ?
C8 C5 C6' C7' -177.5(7) . . . . ?
C16 O2 C1 O1 -1.4(6) . . . . ?
C16 O2 C1 N1 180.0(3) . . . . ?
C16 C17 C18 C19 -179.1(4) . . . . ?
C17 C18 C19 C20 -176.0(4) . . . . ?
C18 C19 C20 C21 -179.3(4) . . . . ?
C19 C20 C21 C22 -179.1(4) . . . . ?
C20 C21 C22 C23 -179.0(4) . . . . ?
C21 C22 C23 C24 -179.1(4) . . . . ?
C22 C23 C24 C25 -178.9(4) . . . . ?
C23 C24 C25 C26 -178.5(4) . . . . ?
C24 C25 C26 C27 -179.3(4) . . . . ?
C25 C26 C27 C28 -179.4(4) . . . . ?
C26 C27 C28 C29 -179.0(4) . . . . ?
C27 C28 C29 C30 -178.0(4) . . . . ?
C28 C29 C30 C31 -179.0(4) . . . . ?
C29 C30 C31 C32 -177.7(5) . . . . ?
C30 C31 C32 C33 -178.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_c18-mdp_1c_a_pl     
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.929 Why?  
RESPONSE: data were limited by hardware constraints, including a phi 
axis rotation only and the minimum available detector distance. The
overall data to parameter ratio is greater than 10. 
;
