# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_paibp
_database_code_depnum_ccdc_archive 'CCDC 1855060'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;
_audit_creation_date             2017-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H37 N3 O6'
_chemical_formula_sum            'C28 H38 N4 O5'
_chemical_formula_weight         510.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.9854(3)
_cell_length_b                   19.6802(8)
_cell_length_c                   23.5930(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2779.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3140
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.7590
_cell_measurement_theta_min      2.2140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12653
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.373
_diffrn_reflns_theta_min         2.013
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 114.00   1.00   40.00    --   27.09  77.00  30.00  131
  2  ω    -17.00 114.00   1.00   40.00    --   27.09  77.00 -90.00  131
  3  ω    -50.00  13.00   1.00   40.00    --   27.09 -57.00 -60.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0846298000
_diffrn_orient_matrix_UB_12      0.0077863000
_diffrn_orient_matrix_UB_13      -0.0200155000
_diffrn_orient_matrix_UB_21      -0.0035138000
_diffrn_orient_matrix_UB_22      -0.0345905000
_diffrn_orient_matrix_UB_23      -0.0084366000
_diffrn_orient_matrix_UB_31      -0.0830130000
_diffrn_orient_matrix_UB_32      -0.0065515000
_diffrn_orient_matrix_UB_33      0.0207330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.627
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.779
_reflns_number_gt                4512
_reflns_number_total             5452
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 1432 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      0.987
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1548
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00P(H00P)
2.b Secondary CH2 refined with riding coordinates:
 C00N(H00D,H00F), C00R(H00Q,H00R)
2.c Aromatic/amide H refined with riding coordinates:
 N007(H007), N008(H008), N009(H009), C00E(H00E), C00L(H00L), C00M(H00M),
 C00S(H00S), C00U(H00W), C00W(H00Z), C00X(H00), C00Y(H0AA), C00Z(H1AA),
 C011(H011)
2.d Idealised Me refined as rotating group:
 C00J(H00A,H00B,H00C), C00O(H00G,H00I,H00J), C00Q(H00K,H00N,H00O), C00T(H00T,
 H00U,H00V), C00V(H00X,H00Y,H), C010(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_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
O001 O -0.2133(4) 0.31561(11) 0.40218(11) 0.0201(6) Uani 1 1 d . . . . .
O002 O 0.0448(4) 0.44197(12) 0.47156(11) 0.0227(6) Uani 1 1 d . . . . .
O003 O 0.3961(4) 0.56737(12) 0.39325(11) 0.0225(6) Uani 1 1 d . . . . .
O004 O 0.6945(5) 0.48799(11) 0.29259(11) 0.0275(7) Uani 1 1 d . . . . .
O005 O 0.6458(5) 0.58116(12) 0.23531(11) 0.0235(6) Uani 1 1 d . . . . .
O006 O 0.1243(5) 0.27796(14) 0.43050(12) 0.0291(7) Uani 1 1 d . . . . .
N007 N 0.6102(5) 0.49594(13) 0.44651(13) 0.0170(6) Uani 1 1 d . . . . .
H007 H 0.7401 0.4776 0.4495 0.020 Uiso 1 1 calc R . . . .
N008 N 0.7666(5) 0.59494(14) 0.32380(12) 0.0181(7) Uani 1 1 d . . . . .
H008 H 0.7898 0.6366 0.3145 0.022 Uiso 1 1 calc R . . . .
N009 N 0.2792(5) 0.41253(15) 0.40068(13) 0.0236(7) Uani 1 1 d . . . . .
H009 H 0.4122 0.4143 0.3870 0.028 Uiso 1 1 calc R . . . .
C00A C 0.5797(6) 0.54544(16) 0.40685(15) 0.0176(7) Uani 1 1 d . . . . .
C00B C 0.2336(6) 0.44275(16) 0.45055(15) 0.0184(8) Uani 1 1 d . . . . .
C00C C 0.6996(7) 0.54906(17) 0.28407(15) 0.0201(8) Uani 1 1 d . . . . .
C00D C 0.0100(6) 0.31852(19) 0.40549(16) 0.0211(8) Uani 1 1 d . . . . .
C00E C 0.0588(7) 0.23342(18) 0.28165(16) 0.0254(9) Uani 1 1 d . . . . .
H00E H 0.1841 0.2135 0.2980 0.030 Uiso 1 1 calc R . . . .
C00F C 0.0354(6) 0.30389(17) 0.28300(15) 0.0204(8) Uani 1 1 d . . . . .
C00G C 0.7717(6) 0.69967(16) 0.41378(15) 0.0190(8) Uani 1 1 d . . . . .
C00H C 0.7987(6) 0.57292(16) 0.38200(15) 0.0167(7) Uani 1 1 d . . . . .
H00H H 0.9078 0.5358 0.3819 0.020 Uiso 1 1 calc R . . . .
C00I C 0.5770(7) 0.54175(18) 0.18473(16) 0.0219(8) Uani 1 1 d . . . . .
C00J C 0.5278(6) 0.41450(17) 0.52044(16) 0.0206(8) Uani 1 1 d . . . . .
H00A H 0.5713 0.3775 0.4963 0.031 Uiso 1 1 calc GR . . . .
H00B H 0.4158 0.3992 0.5466 0.031 Uiso 1 1 calc GR . . . .
H00C H 0.6557 0.4305 0.5411 0.031 Uiso 1 1 calc GR . . . .
C00K C 0.4327(6) 0.47270(17) 0.48410(16) 0.0192(8) Uani 1 1 d . . . . .
C00L C -0.1539(7) 0.3320(2) 0.25799(17) 0.0275(9) Uani 1 1 d . . . . .
H00L H -0.1745 0.3789 0.2587 0.033 Uiso 1 1 calc R . . . .
C00M C 0.8683(7) 0.75327(17) 0.38342(17) 0.0252(9) Uani 1 1 d . . . . .
H00M H 1.0045 0.7468 0.3652 0.030 Uiso 1 1 calc R . . . .
C00N C 0.8964(7) 0.63207(16) 0.41821(16) 0.0202(8) Uani 1 1 d . . . . .
H00D H 0.8976 0.6181 0.4576 0.024 Uiso 1 1 calc R . . . .
H00F H 1.0503 0.6394 0.4069 0.024 Uiso 1 1 calc R . . . .
C00O C 0.3496(6) 0.53095(18) 0.52203(16) 0.0214(8) Uani 1 1 d . . . . .
H00G H 0.4718 0.5483 0.5441 0.032 Uiso 1 1 calc GR . . . .
H00I H 0.2351 0.5143 0.5469 0.032 Uiso 1 1 calc GR . . . .
H00J H 0.2899 0.5666 0.4988 0.032 Uiso 1 1 calc GR . . . .
C00P C 0.1039(7) 0.37691(18) 0.36998(16) 0.0218(8) Uani 1 1 d . . . . .
H00P H -0.0165 0.4088 0.3608 0.026 Uiso 1 1 calc R . . . .
C00Q C -0.3115(7) 0.25654(18) 0.42952(17) 0.0249(9) Uani 1 1 d . . . . .
H00K H -0.2597 0.2160 0.4111 0.037 Uiso 1 1 calc GR . . . .
H00N H -0.4713 0.2590 0.4268 0.037 Uiso 1 1 calc GR . . . .
H00O H -0.2683 0.2556 0.4687 0.037 Uiso 1 1 calc GR . . . .
C00R C 0.2025(7) 0.3476(2) 0.31465(16) 0.0281(9) Uani 1 1 d . . . . .
H00Q H 0.2496 0.3847 0.2904 0.034 Uiso 1 1 calc R . . . .
H00R H 0.3332 0.3205 0.3236 0.034 Uiso 1 1 calc R . . . .
C00S C 0.7620(8) 0.81623(19) 0.38021(18) 0.0324(10) Uani 1 1 d . . . . .
H00S H 0.8273 0.8514 0.3598 0.039 Uiso 1 1 calc R . . . .
C00T C 0.7740(7) 0.5022(2) 0.16182(17) 0.0289(9) Uani 1 1 d . . . . .
H00T H 0.8977 0.5324 0.1560 0.043 Uiso 1 1 calc GR . . . .
H00U H 0.7336 0.4814 0.1265 0.043 Uiso 1 1 calc GR . . . .
H00V H 0.8157 0.4676 0.1885 0.043 Uiso 1 1 calc GR . . . .
C00U C 0.5682(7) 0.71101(19) 0.44092(16) 0.0243(9) Uani 1 1 d . . . . .
H00W H 0.5026 0.6761 0.4617 0.029 Uiso 1 1 calc R . . . .
C00V C 0.5091(7) 0.5981(2) 0.14346(17) 0.0288(9) Uani 1 1 d . . . . .
H00X H 0.3873 0.6236 0.1592 0.043 Uiso 1 1 calc GR . . . .
H00Y H 0.4637 0.5783 0.1081 0.043 Uiso 1 1 calc GR . . . .
H H 0.6339 0.6278 0.1372 0.043 Uiso 1 1 calc GR . . . .
C00W C 0.4616(7) 0.7738(2) 0.43746(18) 0.0319(10) Uani 1 1 d . . . . .
H00Z H 0.3247 0.7804 0.4553 0.038 Uiso 1 1 calc R . . . .
C00X C -0.3121(7) 0.2909(3) 0.23198(19) 0.0399(12) Uani 1 1 d . . . . .
H00 H -0.4366 0.3104 0.2149 0.048 Uiso 1 1 calc R . . . .
C00Y C 0.5609(8) 0.82652(19) 0.40717(18) 0.0322(10) Uani 1 1 d . . . . .
H0AA H 0.4913 0.8687 0.4052 0.039 Uiso 1 1 calc R . . . .
C00Z C -0.1006(8) 0.1924(2) 0.25641(19) 0.0366(11) Uani 1 1 d . . . . .
H1AA H -0.0823 0.1455 0.2565 0.044 Uiso 1 1 calc R . . . .
C010 C 0.3758(7) 0.4966(2) 0.19877(18) 0.0320(10) Uani 1 1 d . . . . .
H01A H 0.4245 0.4582 0.2205 0.048 Uiso 1 1 calc GR . . . .
H01B H 0.3077 0.4812 0.1642 0.048 Uiso 1 1 calc GR . . . .
H01C H 0.2690 0.5223 0.2203 0.048 Uiso 1 1 calc GR . . . .
C011 C -0.2853(8) 0.2205(2) 0.2313(2) 0.0424(12) Uani 1 1 d . . . . .
H011 H -0.3915 0.1930 0.2140 0.051 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00D 1.340(4) . ?
O001 C00Q 1.454(4) . ?
O002 C00B 1.234(4) . ?
O003 C00A 1.223(4) . ?
O004 C00C 1.219(4) . ?
O005 C00C 1.351(4) . ?
O005 C00I 1.482(4) . ?
O006 C00D 1.206(5) . ?
N007 H007 0.8600 . ?
N007 C00A 1.363(4) . ?
N007 C00K 1.458(5) . ?
N008 H008 0.8600 . ?
N008 C00C 1.362(5) . ?
N008 C00H 1.453(4) . ?
N009 H009 0.8600 . ?
N009 C00B 1.346(5) . ?
N009 C00P 1.455(5) . ?
C00A C00H 1.534(5) . ?
C00B C00K 1.548(5) . ?
C00D C00P 1.529(5) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.394(5) . ?
C00E C00Z 1.384(6) . ?
C00F C00L 1.392(5) . ?
C00F C00R 1.516(5) . ?
C00G C00M 1.400(5) . ?
C00G C00N 1.529(5) . ?
C00G C00U 1.394(6) . ?
C00H H00H 0.9800 . ?
C00H C00N 1.558(5) . ?
C00I C00T 1.513(6) . ?
C00I C00V 1.531(5) . ?
C00I C010 1.532(6) . ?
C00J H00A 0.9600 . ?
C00J H00B 0.9600 . ?
C00J H00C 0.9600 . ?
C00J C00K 1.540(5) . ?
C00K C00O 1.537(5) . ?
C00L H00L 0.9300 . ?
C00L C00X 1.389(6) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.395(5) . ?
C00N H00D 0.9700 . ?
C00N H00F 0.9700 . ?
C00O H00G 0.9600 . ?
C00O H00I 0.9600 . ?
C00O H00J 0.9600 . ?
C00P H00P 0.9800 . ?
C00P C00R 1.544(5) . ?
C00Q H00K 0.9600 . ?
C00Q H00N 0.9600 . ?
C00Q H00O 0.9600 . ?
C00R H00Q 0.9700 . ?
C00R H00R 0.9700 . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.377(6) . ?
C00T H00T 0.9600 . ?
C00T H00U 0.9600 . ?
C00T H00V 0.9600 . ?
C00U H00W 0.9300 . ?
C00U C00W 1.392(5) . ?
C00V H00X 0.9600 . ?
C00V H00Y 0.9600 . ?
C00V H 0.9600 . ?
C00W H00Z 0.9300 . ?
C00W C00Y 1.394(6) . ?
C00X H00 0.9300 . ?
C00X C011 1.394(7) . ?
C00Y H0AA 0.9300 . ?
C00Z H1AA 0.9300 . ?
C00Z C011 1.371(7) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H011 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
C00D O001 C00Q 114.3(3) . . ?
C00C O005 C00I 120.5(3) . . ?
C00A N007 H007 118.5 . . ?
C00A N007 C00K 123.0(3) . . ?
C00K N007 H007 118.5 . . ?
C00C N008 H008 120.3 . . ?
C00C N008 C00H 119.4(3) . . ?
C00H N008 H008 120.3 . . ?
C00B N009 H009 120.0 . . ?
C00B N009 C00P 120.1(3) . . ?
C00P N009 H009 120.0 . . ?
O003 C00A N007 123.6(3) . . ?
O003 C00A C00H 122.9(3) . . ?
N007 C00A C00H 113.6(3) . . ?
O002 C00B N009 122.1(3) . . ?
O002 C00B C00K 120.3(3) . . ?
N009 C00B C00K 117.3(3) . . ?
O004 C00C O005 126.5(3) . . ?
O004 C00C N008 123.2(3) . . ?
O005 C00C N008 110.2(3) . . ?
O001 C00D C00P 111.5(3) . . ?
O006 C00D O001 124.5(4) . . ?
O006 C00D C00P 123.9(4) . . ?
C00F C00E H00E 119.3 . . ?
C00Z C00E H00E 119.3 . . ?
C00Z C00E C00F 121.3(4) . . ?
C00E C00F C00R 120.6(4) . . ?
C00L C00F C00E 117.9(4) . . ?
C00L C00F C00R 121.3(3) . . ?
C00M C00G C00N 119.3(3) . . ?
C00U C00G C00M 118.4(3) . . ?
C00U C00G C00N 122.3(3) . . ?
N008 C00H C00A 110.7(3) . . ?
N008 C00H H00H 107.9 . . ?
N008 C00H C00N 110.2(3) . . ?
C00A C00H H00H 107.9 . . ?
C00A C00H C00N 112.0(3) . . ?
C00N C00H H00H 107.9 . . ?
O005 C00I C00T 109.9(3) . . ?
O005 C00I C00V 101.9(3) . . ?
O005 C00I C010 110.4(3) . . ?
C00T C00I C00V 110.6(3) . . ?
C00T C00I C010 113.0(3) . . ?
C00V C00I C010 110.4(3) . . ?
H00A C00J H00B 109.5 . . ?
H00A C00J H00C 109.5 . . ?
H00B C00J H00C 109.5 . . ?
C00K C00J H00A 109.5 . . ?
C00K C00J H00B 109.5 . . ?
C00K C00J H00C 109.5 . . ?
N007 C00K C00B 111.7(3) . . ?
N007 C00K C00J 107.6(3) . . ?
N007 C00K C00O 110.9(3) . . ?
C00J C00K C00B 106.6(3) . . ?
C00O C00K C00B 109.4(3) . . ?
C00O C00K C00J 110.5(3) . . ?
C00F C00L H00L 119.7 . . ?
C00X C00L C00F 120.7(4) . . ?
C00X C00L H00L 119.7 . . ?
C00G C00M H00M 119.7 . . ?
C00S C00M C00G 120.6(4) . . ?
C00S C00M H00M 119.7 . . ?
C00G C00N C00H 115.4(3) . . ?
C00G C00N H00D 108.4 . . ?
C00G C00N H00F 108.4 . . ?
C00H C00N H00D 108.4 . . ?
C00H C00N H00F 108.4 . . ?
H00D C00N H00F 107.5 . . ?
C00K C00O H00G 109.5 . . ?
C00K C00O H00I 109.5 . . ?
C00K C00O H00J 109.5 . . ?
H00G C00O H00I 109.5 . . ?
H00G C00O H00J 109.5 . . ?
H00I C00O H00J 109.5 . . ?
N009 C00P C00D 110.8(3) . . ?
N009 C00P H00P 109.4 . . ?
N009 C00P C00R 109.0(3) . . ?
C00D C00P H00P 109.4 . . ?
C00D C00P C00R 108.8(3) . . ?
C00R C00P H00P 109.4 . . ?
O001 C00Q H00K 109.5 . . ?
O001 C00Q H00N 109.5 . . ?
O001 C00Q H00O 109.5 . . ?
H00K C00Q H00N 109.5 . . ?
H00K C00Q H00O 109.5 . . ?
H00N C00Q H00O 109.5 . . ?
C00F C00R C00P 112.1(3) . . ?
C00F C00R H00Q 109.2 . . ?
C00F C00R H00R 109.2 . . ?
C00P C00R H00Q 109.2 . . ?
C00P C00R H00R 109.2 . . ?
H00Q C00R H00R 107.9 . . ?
C00M C00S H00S 119.9 . . ?
C00Y C00S C00M 120.3(4) . . ?
C00Y C00S H00S 119.9 . . ?
C00I C00T H00T 109.5 . . ?
C00I C00T H00U 109.5 . . ?
C00I C00T H00V 109.5 . . ?
H00T C00T H00U 109.5 . . ?
H00T C00T H00V 109.5 . . ?
H00U C00T H00V 109.5 . . ?
C00G C00U H00W 119.5 . . ?
C00W C00U C00G 121.0(4) . . ?
C00W C00U H00W 119.5 . . ?
C00I C00V H00X 109.5 . . ?
C00I C00V H00Y 109.5 . . ?
C00I C00V H 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
H00X C00V H 109.5 . . ?
H00Y C00V H 109.5 . . ?
C00U C00W H00Z 120.1 . . ?
C00U C00W C00Y 119.7(4) . . ?
C00Y C00W H00Z 120.1 . . ?
C00L C00X H00 119.8 . . ?
C00L C00X C011 120.4(4) . . ?
C011 C00X H00 119.8 . . ?
C00S C00Y C00W 120.0(4) . . ?
C00S C00Y H0AA 120.0 . . ?
C00W C00Y H0AA 120.0 . . ?
C00E C00Z H1AA 119.8 . . ?
C011 C00Z C00E 120.4(4) . . ?
C011 C00Z H1AA 119.8 . . ?
C00I C010 H01A 109.5 . . ?
C00I C010 H01B 109.5 . . ?
C00I C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00X C011 H011 120.4 . . ?
C00Z C011 C00X 119.3(4) . . ?
C00Z C011 H011 120.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.631
_oxdiff_exptl_absorpt_empirical_full_min 0.241
