# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_PP-NDI
_database_code_depnum_ccdc_archive 'CCDC 2171334'
loop_
_audit_author_name
_audit_author_address
'Deepak Bansal'
;luxembourg institute of science and technology
Luxembourg
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H44 Br0 N4 O4'
_chemical_formula_sum            'C34 H44 Br0 N4 O4'
_chemical_formula_weight         572.73

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'
Br Br -0.2901 2.4595 '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                   4.7183(13)
_cell_length_b                   12.508(3)
_cell_length_c                   13.014(4)
_cell_angle_alpha                78.569(8)
_cell_angle_beta                 86.876(8)
_cell_angle_gamma                82.105(8)
_cell_volume                     745.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2634
_cell_measurement_theta_min      2.528
_cell_measurement_theta_max      24.998

_exptl_crystal_description       blocks
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19100
_diffrn_reflns_av_unetI/netI     0.1243
_diffrn_reflns_av_R_equivalents  0.1508
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.528
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2634
_reflns_number_gt                1195
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1593P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.089(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2634
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1903
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2603
_refine_ls_wR_factor_gt          0.2131
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_restrained_S_all      0.892
_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
C1 C 0.5486(9) 0.6056(3) 0.6487(3) 0.0408(11) Uani 1 1 d . . . . .
C2 C 0.7939(8) 0.5298(3) 0.6185(3) 0.0379(10) Uani 1 1 d . . . . .
C3 C 0.8805(8) 0.5366(3) 0.5111(3) 0.0367(10) Uani 1 1 d . . . . .
C4 C 0.7274(8) 0.6119(3) 0.4321(3) 0.0377(10) Uani 1 1 d . . . . .
C5 C 0.4838(9) 0.6866(3) 0.4603(3) 0.0425(11) Uani 1 1 d . . . . .
C6 C 0.8191(9) 0.6184(3) 0.3255(3) 0.0418(11) Uani 1 1 d . . . . .
C7 C 0.9395(9) 0.4566(3) 0.6958(3) 0.0420(11) Uani 1 1 d . . . . .
H7 H 0.878786 0.455503 0.765145 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7697(10) 0.7066(3) 0.1351(3) 0.0458(12) Uani 1 1 d . . . . .
C9 C 0.6482(11) 0.8212(4) 0.0808(3) 0.0652(15) Uani 1 1 d . . . . .
H9A H 0.440916 0.829049 0.087413 0.078 Uiso 1 1 calc R U . . .
H9B H 0.714602 0.875016 0.114951 0.078 Uiso 1 1 calc R U . . .
C10 C 0.7377(13) 0.8433(4) -0.0346(3) 0.0738(16) Uani 1 1 d . . . . .
H10A H 0.942556 0.845852 -0.041114 0.089 Uiso 1 1 calc R U . . .
H10B H 0.642842 0.914464 -0.068252 0.089 Uiso 1 1 calc R U . . .
C11 C 0.6625(12) 0.7553(4) -0.0900(3) 0.0723(15) Uani 1 1 d . . . . .
H11A H 0.455968 0.760129 -0.092704 0.087 Uiso 1 1 calc R U . . .
H11B H 0.738665 0.768172 -0.161487 0.087 Uiso 1 1 calc R U . . .
C12 C 0.7813(11) 0.6413(4) -0.0348(3) 0.0647(14) Uani 1 1 d . . . . .
H12A H 0.988784 0.633227 -0.039790 0.078 Uiso 1 1 calc R U . . .
H12B H 0.717052 0.587104 -0.068974 0.078 Uiso 1 1 calc R U . . .
C13 C 0.6852(10) 0.6206(3) 0.0799(3) 0.0530(13) Uani 1 1 d . . . . .
H13A H 0.478908 0.621862 0.084948 0.064 Uiso 1 1 calc R U . . .
H13B H 0.771271 0.548317 0.114219 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1771(8) 0.7598(3) 0.5969(3) 0.0434(11) Uani 1 1 d . . . . .
H14A H 0.075832 0.725462 0.658865 0.052 Uiso 1 1 calc R U . . .
H14B H 0.042127 0.782490 0.540600 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2920(10) 0.8596(3) 0.6189(3) 0.0522(12) Uani 1 1 d . . . . .
H15A H 0.383113 0.895810 0.555322 0.063 Uiso 1 1 calc R U . . .
H15B H 0.437569 0.835584 0.671378 0.063 Uiso 1 1 calc R U . . .
C16 C 0.0661(10) 0.9420(4) 0.6571(4) 0.0619(14) Uani 1 1 d . . . . .
H16A H -0.067789 0.972318 0.601529 0.074 Uiso 1 1 calc R U . . .
H16B H -0.039423 0.904131 0.716082 0.074 Uiso 1 1 calc R U . . .
C17 C 0.1851(13) 1.0339(4) 0.6897(5) 0.099(2) Uani 1 1 d . . . . .
H17A H 0.031671 1.083103 0.713007 0.148 Uiso 1 1 calc R U . . .
H17B H 0.314314 1.004855 0.745948 0.148 Uiso 1 1 calc R U . . .
H17C H 0.285927 1.073090 0.631314 0.148 Uiso 1 1 calc R U . . .
N1 N 0.4097(7) 0.6793(2) 0.5669(2) 0.0418(9) Uani 1 1 d . . . . .
N2 N 0.6828(9) 0.6899(3) 0.2465(2) 0.0506(11) Uani 1 1 d . . . . .
O1 O 0.4729(6) 0.6060(2) 0.7394(2) 0.0556(9) Uani 1 1 d . . . . .
O2 O 0.3433(6) 0.7566(2) 0.3963(2) 0.0557(9) Uani 1 1 d . . . . .
H2 H 0.530(11) 0.735(4) 0.264(4) 0.078(17) Uiso 1 1 d . . . . .
H8 H 0.989(7) 0.710(2) 0.130(2) 0.026(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
C1 O1 1.216(4) . ?
C1 N1 1.390(5) . ?
C1 C2 1.480(5) . ?
C2 C7 1.365(5) . ?
C2 C3 1.424(5) . ?
C3 C3 1.407(7) 2_766 ?
C3 C4 1.405(5) . ?
C4 C6 1.420(5) . ?
C4 C5 1.458(6) . ?
C5 O2 1.229(4) . ?
C5 N1 1.401(5) . ?
C6 N2 1.349(5) . ?
C6 C7 1.424(5) 2_766 ?
C7 H7 0.9300 . ?
C8 N2 1.468(5) . ?
C8 C9 1.516(6) . ?
C8 C13 1.512(6) . ?
C8 H8 1.04(3) . ?
C9 C10 1.520(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.519(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.510(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.518(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N1 1.475(4) . ?
C14 C15 1.510(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.513(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.488(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N2 H2 0.90(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 121.0(4) . . ?
O1 C1 C2 122.8(3) . . ?
N1 C1 C2 116.1(3) . . ?
C7 C2 C3 121.2(4) . . ?
C7 C2 C1 118.5(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C3 C4 122.5(4) 2_766 . ?
C3 C3 C2 116.8(4) 2_766 . ?
C4 C3 C2 120.6(3) . . ?
C3 C4 C6 119.8(4) . . ?
C3 C4 C5 119.9(3) . . ?
C6 C4 C5 120.2(3) . . ?
O2 C5 N1 118.3(4) . . ?
O2 C5 C4 123.9(4) . . ?
N1 C5 C4 117.7(3) . . ?
N2 C6 C4 122.5(4) . . ?
N2 C6 C7 120.5(4) . 2_766 ?
C4 C6 C7 117.0(3) . 2_766 ?
C2 C7 C6 122.6(4) . 2_766 ?
C2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 2_766 . ?
N2 C8 C9 109.4(4) . . ?
N2 C8 C13 113.2(3) . . ?
C9 C8 C13 110.8(3) . . ?
N2 C8 H8 107.6(17) . . ?
C9 C8 H8 102.9(17) . . ?
C13 C8 H8 112.3(18) . . ?
C10 C9 C8 111.4(4) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 111.6(4) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 111.7(4) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 111.1(4) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C8 C13 C12 111.1(3) . . ?
C8 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C8 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N1 C14 C15 111.3(3) . . ?
N1 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N1 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 113.9(4) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 113.5(4) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 N1 C5 125.3(3) . . ?
C1 N1 C14 116.4(3) . . ?
C5 N1 C14 118.2(3) . . ?
C6 N2 C8 126.4(4) . . ?
C6 N2 H2 117(3) . . ?
C8 N2 H2 116(3) . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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_PPD
_database_code_depnum_ccdc_archive 'CCDC 2171335'
loop_
_audit_author_name
_audit_author_address
'Deepak Bansal'
;luxembourg institute of science and technology
Luxembourg
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H64 N8 O8'
_chemical_formula_sum            'C56 H64 N8 O8'
_chemical_formula_weight         977.15

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   14.7104(7)
_cell_length_b                   14.7104(7)
_cell_length_c                   23.995(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5192.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6552
_cell_measurement_theta_min      2.190
_cell_measurement_theta_max      28.458

_exptl_crystal_description       needles
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40315
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_av_R_equivalents  0.1305
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4582
_reflns_number_gt                2072
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0053(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   2(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4582
_refine_ls_number_parameters     328
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2363
_refine_ls_wR_factor_gt          0.1959
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_restrained_S_all      0.889
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3816(5) 0.1690(5) 0.5359(3) 0.0782(19) Uani 1 1 d . . . . .
C2 C 0.4291(5) 0.2452(5) 0.5172(3) 0.084(2) Uani 1 1 d . . . . .
H2 H 0.474509 0.270332 0.539334 0.101 Uiso 1 1 calc R U . . .
C3 C 0.4086(4) 0.2849(5) 0.4646(3) 0.0802(19) Uani 1 1 d . . . . .
C4 C 0.3466(5) 0.2391(5) 0.4295(3) 0.079(2) Uani 1 1 d . . . . .
C5 C 0.2295(5) 0.1250(5) 0.4181(3) 0.0754(19) Uani 1 1 d . . . . .
C6 C 0.1718(5) 0.0586(5) 0.4401(4) 0.085(2) Uani 1 1 d . . . . .
H6 H 0.127118 0.032942 0.417686 0.102 Uiso 1 1 calc R U . . .
C7 C 0.1804(5) 0.0304(5) 0.4954(4) 0.084(2) Uani 1 1 d . . . . .
C8 C 0.2545(5) 0.0624(5) 0.5260(3) 0.0779(19) Uani 1 1 d . . . . .
C9 C 0.3114(4) 0.1297(4) 0.5040(3) 0.0683(18) Uani 1 1 d . . . . .
C10 C 0.2974(4) 0.1641(4) 0.4501(3) 0.0640(17) Uani 1 1 d . . . . .
C11 C 0.4046(6) 0.1329(5) 0.5921(3) 0.097(2) Uani 1 1 d . . . . .
C12 C 0.3314(5) 0.2702(6) 0.3735(3) 0.088(2) Uani 1 1 d . . . . .
C13 C 0.2120(5) 0.1542(6) 0.3604(3) 0.085(2) Uani 1 1 d . . . . .
C14 C 0.2691(6) 0.0310(6) 0.5820(4) 0.095(2) Uani 1 1 d . . . . .
C23 C 0.0260(5) -0.0460(5) 0.4945(3) 0.089(2) Uani 1 1 d . . . . .
H23 H 0.032638 -0.054545 0.454202 0.107 Uiso 1 1 calc R U . . .
C24 C -0.0044(6) -0.1362(6) 0.5213(4) 0.128(3) Uani 1 1 d . . . . .
H24A H -0.011908 -0.128236 0.561140 0.153 Uiso 1 1 calc R U . . .
H24B H 0.041484 -0.182526 0.515148 0.153 Uiso 1 1 calc R U . . .
C25 C -0.0949(6) -0.1660(6) 0.4950(6) 0.160(5) Uani 1 1 d . . . . .
H25A H -0.086902 -0.174971 0.455252 0.192 Uiso 1 1 calc R U . . .
H25B H -0.114236 -0.223241 0.511213 0.192 Uiso 1 1 calc R U . . .
C26 C 0.4948(5) 0.4292(5) 0.4848(3) 0.082(2) Uani 1 1 d . . . . .
H26 H 0.529350 0.395543 0.512974 0.098 Uiso 1 1 calc R U . . .
C27 C 0.5611(5) 0.4849(6) 0.4505(3) 0.109(3) Uani 1 1 d . . . . .
H27A H 0.603115 0.443974 0.431993 0.131 Uiso 1 1 calc R U . . .
H27B H 0.527581 0.517194 0.421822 0.131 Uiso 1 1 calc R U . . .
C28 C 0.6135(5) 0.5512(6) 0.4837(4) 0.116(3) Uani 1 1 d . . . . .
H28A H 0.651324 0.587247 0.459077 0.140 Uiso 1 1 calc R U . . .
H28B H 0.652987 0.518946 0.509315 0.140 Uiso 1 1 calc R U . . .
N1 N 0.3441(5) 0.0663(4) 0.6113(3) 0.105(2) Uani 1 1 d . . . . .
N2 N 0.2646(4) 0.2255(4) 0.3418(3) 0.0914(18) Uani 1 1 d . . . . .
N3 N 0.1146(4) -0.0260(4) 0.5187(3) 0.099(2) Uani 1 1 d . . . . .
H3 H 0.127344 -0.051258 0.550124 0.119 Uiso 1 1 calc R U . . .
N4 N 0.4476(4) 0.3640(4) 0.4499(2) 0.0884(18) Uani 1 1 d . . . . .
H4 H 0.444062 0.377763 0.415107 0.106 Uiso 1 1 calc R U . . .
O1 O 0.4688(5) 0.1572(5) 0.6177(3) 0.153(3) Uani 1 1 d . . . . .
O2 O 0.2227(4) -0.0254(4) 0.6065(2) 0.115(2) Uani 1 1 d . . . . .
O3 O 0.3703(4) 0.3354(4) 0.3512(2) 0.116(2) Uani 1 1 d . . . . .
O4 O 0.1552(4) 0.1198(4) 0.3307(2) 0.1146(19) Uani 1 1 d . . . . .
C15 C 0.3594(7) 0.0343(7) 0.6704(4) 0.131(3) Uani 1 1 d . . . . .
H15A H 0.387168 0.082336 0.692233 0.158 Uiso 1 1 calc R U . . .
H15B H 0.301785 0.018427 0.687484 0.158 Uiso 1 1 calc R U . . .
C16 C 0.4182(9) -0.0440(9) 0.6691(5) 0.177(5) Uani 1 1 d D . . . .
H16A H 0.476983 -0.026625 0.654224 0.213 Uiso 1 1 calc R U . . .
H16B H 0.392348 -0.089759 0.644690 0.213 Uiso 1 1 calc R U . . .
C19 C 0.2480(6) 0.2558(6) 0.2837(3) 0.110(3) Uani 1 1 d . . . . .
H19A H 0.268081 0.318267 0.279686 0.132 Uiso 1 1 calc R U . . .
H19B H 0.183144 0.254144 0.276280 0.132 Uiso 1 1 calc R U . . .
C20 C 0.2956(8) 0.1986(7) 0.2419(4) 0.139(4) Uani 1 1 d . . . . .
H20A H 0.278392 0.135465 0.246901 0.167 Uiso 1 1 calc R U . . .
H20B H 0.360787 0.203408 0.247250 0.167 Uiso 1 1 calc R U . . .
C17 C 0.4304(19) -0.0838(15) 0.7276(10) 0.363(17) Uani 1 1 d D . . . .
H17A H 0.370802 -0.092172 0.744177 0.436 Uiso 1 1 calc R U . . .
H17B H 0.458195 -0.143356 0.724224 0.436 Uiso 1 1 calc R U . . .
C18 C 0.482(2) -0.0326(16) 0.7627(8) 0.331(15) Uani 1 1 d D . . . .
H18A H 0.485866 -0.062305 0.798212 0.496 Uiso 1 1 calc R U . . .
H18B H 0.541483 -0.025292 0.747310 0.496 Uiso 1 1 calc R U . . .
H18C H 0.453935 0.025984 0.767299 0.496 Uiso 1 1 calc R U . . .
C21 C 0.2701(11) 0.2303(9) 0.1812(5) 0.196(6) Uani 1 1 d . . . . .
H21A H 0.204386 0.230148 0.178019 0.235 Uiso 1 1 calc R U . . .
H21B H 0.290183 0.292719 0.176774 0.235 Uiso 1 1 calc R U . . .
C22 C 0.3045(18) 0.1810(15) 0.1386(7) 0.338(16) Uani 1 1 d . . . . .
H22A H 0.284522 0.206479 0.103836 0.508 Uiso 1 1 calc R U . . .
H22B H 0.369657 0.182113 0.140185 0.508 Uiso 1 1 calc R U . . .
H22C H 0.283569 0.119330 0.141434 0.508 Uiso 1 1 calc R 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
C1 C2 1.395(9) . ?
C1 C9 1.409(9) . ?
C1 C11 1.487(10) . ?
C2 C3 1.422(10) . ?
C2 H2 0.9300 . ?
C3 N4 1.345(8) . ?
C3 C4 1.413(9) . ?
C4 C10 1.408(9) . ?
C4 C12 1.437(10) . ?
C5 C6 1.398(10) . ?
C5 C10 1.386(9) . ?
C5 C13 1.472(11) . ?
C6 C7 1.396(10) . ?
C6 H6 0.9300 . ?
C7 N3 1.392(9) . ?
C7 C8 1.395(9) . ?
C8 C9 1.399(9) . ?
C8 C14 1.438(10) . ?
C9 C10 1.405(9) . ?
C11 O1 1.183(9) . ?
C11 N1 1.401(10) . ?
C12 O3 1.238(8) . ?
C12 N2 1.406(9) . ?
C13 O4 1.208(8) . ?
C13 N2 1.379(9) . ?
C14 O2 1.225(9) . ?
C14 N1 1.409(10) . ?
C23 N3 1.458(9) . ?
C23 C23 1.521(14) 6_556 ?
C23 C24 1.541(11) . ?
C23 H23 0.9800 . ?
C24 C25 1.537(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C25 1.50(2) 6_556 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N4 1.450(8) . ?
C26 C26 1.547(14) 6_556 ?
C26 C27 1.517(10) . ?
C26 H26 0.9800 . ?
C27 C28 1.478(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C28 1.513(18) 6_556 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
N1 C15 1.510(11) . ?
N2 C19 1.484(9) . ?
N3 H3 0.8600 . ?
N4 H4 0.8600 . ?
C15 C16 1.440(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.532(19) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C19 C20 1.485(12) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.574(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C17 C18 1.359(19) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C22 1.35(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 121.5(7) . . ?
C2 C1 C11 117.7(7) . . ?
C9 C1 C11 120.8(7) . . ?
C1 C2 C3 120.6(6) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
N4 C3 C4 122.0(7) . . ?
N4 C3 C2 119.9(7) . . ?
C4 C3 C2 118.1(7) . . ?
C10 C4 C3 119.7(7) . . ?
C10 C4 C12 119.8(7) . . ?
C3 C4 C12 120.4(7) . . ?
C6 C5 C10 121.2(7) . . ?
C6 C5 C13 117.0(7) . . ?
C10 C5 C13 121.8(7) . . ?
C5 C6 C7 120.9(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
N3 C7 C8 122.2(8) . . ?
N3 C7 C6 119.8(7) . . ?
C8 C7 C6 118.0(7) . . ?
C7 C8 C9 120.6(7) . . ?
C7 C8 C14 120.0(7) . . ?
C9 C8 C14 119.3(7) . . ?
C1 C9 C10 117.3(6) . . ?
C1 C9 C8 121.6(7) . . ?
C10 C9 C8 120.9(6) . . ?
C5 C10 C9 117.8(6) . . ?
C5 C10 C4 120.1(7) . . ?
C9 C10 C4 122.0(6) . . ?
O1 C11 N1 123.1(7) . . ?
O1 C11 C1 123.0(8) . . ?
N1 C11 C1 113.9(7) . . ?
O3 C12 N2 116.8(7) . . ?
O3 C12 C4 125.4(7) . . ?
N2 C12 C4 117.8(7) . . ?
O4 C13 N2 121.1(8) . . ?
O4 C13 C5 123.6(8) . . ?
N2 C13 C5 115.3(7) . . ?
O2 C14 C8 125.7(8) . . ?
O2 C14 N1 116.6(8) . . ?
C8 C14 N1 117.7(8) . . ?
N3 C23 C23 114.4(5) . 6_556 ?
N3 C23 C24 105.4(7) . . ?
C23 C23 C24 109.0(6) 6_556 . ?
N3 C23 H23 109.3 . . ?
C23 C23 H23 109.3 6_556 . ?
C24 C23 H23 109.3 . . ?
C23 C24 C25 109.0(8) . . ?
C23 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C25 C25 C24 109.9(8) 6_556 . ?
C25 C25 H25A 109.7 6_556 . ?
C24 C25 H25A 109.7 . . ?
C25 C25 H25B 109.7 6_556 . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N4 C26 C26 112.7(5) . 6_556 ?
N4 C26 C27 110.5(6) . . ?
C26 C26 C27 108.7(5) 6_556 . ?
N4 C26 H26 108.3 . . ?
C26 C26 H26 108.3 6_556 . ?
C27 C26 H26 108.3 . . ?
C28 C27 C26 113.5(7) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 C28 111.3(6) . 6_556 ?
C27 C28 H28A 109.4 . . ?
C28 C28 H28A 109.4 6_556 . ?
C27 C28 H28B 109.4 . . ?
C28 C28 H28B 109.4 6_556 . ?
H28A C28 H28B 108.0 . . ?
C11 N1 C14 126.2(7) . . ?
C11 N1 C15 115.7(7) . . ?
C14 N1 C15 118.0(7) . . ?
C13 N2 C12 125.0(7) . . ?
C13 N2 C19 116.1(7) . . ?
C12 N2 C19 118.9(7) . . ?
C7 N3 C23 125.6(7) . . ?
C7 N3 H3 117.2 . . ?
C23 N3 H3 117.2 . . ?
C3 N4 C26 128.6(6) . . ?
C3 N4 H4 115.7 . . ?
C26 N4 H4 115.7 . . ?
C16 C15 N1 108.6(9) . . ?
C16 C15 H15A 110.0 . . ?
N1 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
N1 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C15 C16 C17 110.9(14) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N2 C19 C20 112.7(7) . . ?
N2 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N2 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 C21 110.1(9) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C18 C17 C16 115(2) . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17B 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 C20 116.9(15) . . ?
C22 C21 H21A 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 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 . . ?

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
C9 C1 C2 C3 -0.9(10) . . . . ?
C11 C1 C2 C3 -178.0(6) . . . . ?
C1 C2 C3 N4 172.6(7) . . . . ?
C1 C2 C3 C4 -7.0(10) . . . . ?
N4 C3 C4 C10 -170.5(6) . . . . ?
C2 C3 C4 C10 9.1(9) . . . . ?
N4 C3 C4 C12 7.7(10) . . . . ?
C2 C3 C4 C12 -172.7(6) . . . . ?
C10 C5 C6 C7 0.7(9) . . . . ?
C13 C5 C6 C7 -176.6(6) . . . . ?
C5 C6 C7 N3 171.0(6) . . . . ?
C5 C6 C7 C8 -7.3(9) . . . . ?
N3 C7 C8 C9 -170.1(6) . . . . ?
C6 C7 C8 C9 8.1(9) . . . . ?
N3 C7 C8 C14 5.4(10) . . . . ?
C6 C7 C8 C14 -176.4(6) . . . . ?
C2 C1 C9 C10 6.6(9) . . . . ?
C11 C1 C9 C10 -176.4(6) . . . . ?
C2 C1 C9 C8 -170.0(6) . . . . ?
C11 C1 C9 C8 7.0(9) . . . . ?
C7 C8 C9 C1 174.2(6) . . . . ?
C14 C8 C9 C1 -1.4(9) . . . . ?
C7 C8 C9 C10 -2.4(9) . . . . ?
C14 C8 C9 C10 -177.9(6) . . . . ?
C6 C5 C10 C9 5.1(8) . . . . ?
C13 C5 C10 C9 -177.7(6) . . . . ?
C6 C5 C10 C4 -171.5(6) . . . . ?
C13 C5 C10 C4 5.7(9) . . . . ?
C1 C9 C10 C5 179.0(6) . . . . ?
C8 C9 C10 C5 -4.2(8) . . . . ?
C1 C9 C10 C4 -4.5(9) . . . . ?
C8 C9 C10 C4 172.2(6) . . . . ?
C3 C4 C10 C5 173.0(6) . . . . ?
C12 C4 C10 C5 -5.2(9) . . . . ?
C3 C4 C10 C9 -3.4(9) . . . . ?
C12 C4 C10 C9 178.4(6) . . . . ?
C2 C1 C11 O1 -11.2(12) . . . . ?
C9 C1 C11 O1 171.7(8) . . . . ?
C2 C1 C11 N1 170.0(6) . . . . ?
C9 C1 C11 N1 -7.1(10) . . . . ?
C10 C4 C12 O3 179.8(7) . . . . ?
C3 C4 C12 O3 1.6(12) . . . . ?
C10 C4 C12 N2 2.2(10) . . . . ?
C3 C4 C12 N2 -176.0(6) . . . . ?
C6 C5 C13 O4 -5.0(10) . . . . ?
C10 C5 C13 O4 177.7(7) . . . . ?
C6 C5 C13 N2 174.2(6) . . . . ?
C10 C5 C13 N2 -3.1(9) . . . . ?
C7 C8 C14 O2 2.3(11) . . . . ?
C9 C8 C14 O2 177.8(7) . . . . ?
C7 C8 C14 N1 -179.1(6) . . . . ?
C9 C8 C14 N1 -3.6(10) . . . . ?
N3 C23 C24 C25 -176.2(7) . . . . ?
C23 C23 C24 C25 60.5(11) 6_556 . . . ?
C23 C24 C25 C25 -60.1(14) . . . 6_556 ?
N4 C26 C27 C28 -178.5(6) . . . . ?
C26 C26 C27 C28 57.4(9) 6_556 . . . ?
C26 C27 C28 C28 -55.2(11) . . . 6_556 ?
O1 C11 N1 C14 -176.7(9) . . . . ?
C1 C11 N1 C14 2.1(11) . . . . ?
O1 C11 N1 C15 6.8(12) . . . . ?
C1 C11 N1 C15 -174.3(7) . . . . ?
O2 C14 N1 C11 -178.1(7) . . . . ?
C8 C14 N1 C11 3.1(11) . . . . ?
O2 C14 N1 C15 -1.7(11) . . . . ?
C8 C14 N1 C15 179.5(7) . . . . ?
O4 C13 N2 C12 179.2(7) . . . . ?
C5 C13 N2 C12 -0.1(9) . . . . ?
O4 C13 N2 C19 -0.7(10) . . . . ?
C5 C13 N2 C19 180.0(6) . . . . ?
O3 C12 N2 C13 -177.4(7) . . . . ?
C4 C12 N2 C13 0.4(10) . . . . ?
O3 C12 N2 C19 2.6(11) . . . . ?
C4 C12 N2 C19 -179.6(7) . . . . ?
C8 C7 N3 C23 165.5(6) . . . . ?
C6 C7 N3 C23 -12.7(10) . . . . ?
C23 C23 N3 C7 -82.1(10) 6_556 . . . ?
C24 C23 N3 C7 158.1(7) . . . . ?
C4 C3 N4 C26 164.3(6) . . . . ?
C2 C3 N4 C26 -15.3(11) . . . . ?
C26 C26 N4 C3 -82.7(9) 6_556 . . . ?
C27 C26 N4 C3 155.5(7) . . . . ?
C11 N1 C15 C16 -92.2(10) . . . . ?
C14 N1 C15 C16 91.0(10) . . . . ?
N1 C15 C16 C17 -175.8(13) . . . . ?
C13 N2 C19 C20 -81.9(9) . . . . ?
C12 N2 C19 C20 98.2(9) . . . . ?
N2 C19 C20 C21 176.4(9) . . . . ?
C15 C16 C17 C18 -71(3) . . . . ?
C19 C20 C21 C22 -176.3(14) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.039



# start Validation Reply Form
_vrf_PLAT234_RR-1,2-DB           
;
PROBLEM: Large Hirshfeld Difference C21      --C22      .       0.28 Ang.  
RESPONSE: Due to flexible and disordered axial butyl chain.
;
_vrf_PLAT241_RR-1,2-DB           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C17 Check 
RESPONSE: Due to flexible and disordered axial butyl chain.
;
_vrf_PLAT242_RR-1,2-DB           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C16 Check 
RESPONSE: Due to flexible and disordered axial butyl chain.
;
_vrf_PLAT340_RR-1,2-DB           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01297 Ang.  
RESPONSE: Due to flexible and disordered axial butyl chain.
;
# end Validation Reply Form
