# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_DIHO-cage@CHCl3
_database_code_depnum_ccdc_archive 'CCDC 2361427'
loop_
_audit_author_name
_audit_author_address
'Lukman Olawale Alimi'
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2024-06-09 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;
_audit_creation_date             2023-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C36 H42 N8 O6'
_chemical_formula_sum            'C38 H44 Cl6 N8 O6'
_chemical_formula_weight         921.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.3748(3)
_cell_length_b                   14.5735(2)
_cell_length_c                   16.4860(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.7580(10)
_cell_angle_gamma                90
_cell_volume                     4192.43(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8823
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.144
_cell_measurement_theta_min      3.952
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.207
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0855 before and 0.0718 after correction.
The Ratio of minimum to maximum transmission is 0.8957.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.985
_exptl_transmission_factor_min   0.976
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29392
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_min         3.952
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2965
_reflns_number_total             3687
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.024
_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)+(0.0539P)²+8.4894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1099
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C2(H2A,H2B), C13(H13A,H13B), C14(H14A,H14B), C11(H11A,H11B),
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C10(H10), C15(H15), C18(H18), C3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Cl1 Cl 0.33218(4) 0.83075(5) 0.51233(5) 0.0365(2) Uani 1 1 d . . . . .
Cl2 Cl 0.45568(4) 0.94975(5) 0.62878(5) 0.0371(2) Uani 1 1 d . . . . .
Cl3 Cl 0.48079(4) 0.75389(5) 0.62487(5) 0.0408(2) Uani 1 1 d . . . . .
O2 O 0.32699(11) 0.32079(13) 0.51571(13) 0.0254(4) Uani 1 1 d . . . . .
O1 O 0.56534(11) 0.56876(13) 0.67082(13) 0.0252(4) Uani 1 1 d . . . . .
O3 O 0.44986(12) 0.17239(14) 0.88376(12) 0.0269(4) Uani 1 1 d . . . . .
N1 N 0.22003(11) 0.35448(14) 0.73533(14) 0.0198(5) Uani 1 1 d . . . . .
N4 N 0.31221(12) 0.17961(14) 0.75753(14) 0.0210(5) Uani 1 1 d . . . . .
N2 N 0.25091(12) 0.42312(15) 0.57974(14) 0.0218(5) Uani 1 1 d . . . . .
N3 N 0.64670(12) 0.45964(15) 0.62174(14) 0.0219(5) Uani 1 1 d . . . . .
C16 C 0.42124(14) 0.17526(17) 0.72561(17) 0.0198(5) Uani 1 1 d . . . . .
C7 C 0.51559(14) 0.42791(17) 0.58823(17) 0.0206(5) Uani 1 1 d . . . . .
C4 C 0.37843(14) 0.45926(18) 0.60166(16) 0.0210(5) Uani 1 1 d . . . . .
C8 C 0.45394(14) 0.36721(18) 0.54856(17) 0.0217(5) Uani 1 1 d . . . . .
H8 H 0.458925 0.315029 0.516976 0.026 Uiso 1 1 calc R U . . .
C5 C 0.43935(14) 0.52126(18) 0.63907(17) 0.0217(5) Uani 1 1 d . . . . .
H5 H 0.434004 0.574173 0.669520 0.026 Uiso 1 1 calc R U . . .
C10 C 0.58794(14) 0.40778(18) 0.58440(16) 0.0212(5) Uani 1 1 d . . . . .
H10 H 0.591492 0.354511 0.553218 0.025 Uiso 1 1 calc R U . . .
C17 C 0.47433(15) 0.17351(17) 0.81733(17) 0.0207(5) Uani 1 1 d . . . . .
C12 C 0.21489(14) 0.42833(18) 0.79303(17) 0.0219(6) Uani 1 1 d . . . . .
H12A H 0.167918 0.419057 0.801703 0.026 Uiso 1 1 calc R U . . .
H12B H 0.209503 0.487537 0.761401 0.026 Uiso 1 1 calc R U . . .
C15 C 0.33899(14) 0.17913(17) 0.69918(17) 0.0221(6) Uani 1 1 d . . . . .
H15 H 0.304538 0.181348 0.637005 0.027 Uiso 1 1 calc R U . . .
C18 C 0.55182(14) 0.17429(17) 0.84059(17) 0.0217(5) Uani 1 1 d . . . . .
H18 H 0.587404 0.174164 0.902372 0.026 Uiso 1 1 calc R U . . .
C9 C 0.38580(14) 0.38212(17) 0.55467(16) 0.0204(5) Uani 1 1 d . . . . .
C3 C 0.30886(14) 0.47593(18) 0.61265(16) 0.0212(5) Uani 1 1 d . . . . .
H3A H 0.306676 0.528344 0.645724 0.025 Uiso 1 1 calc R U . . .
C2 C 0.18361(14) 0.44615(18) 0.59386(17) 0.0238(6) Uani 1 1 d . . . . .
H2A H 0.139660 0.457952 0.534898 0.029 Uiso 1 1 calc R U . . .
H2B H 0.193841 0.503038 0.630072 0.029 Uiso 1 1 calc R U . . .
C13 C 0.20655(14) 0.26534(17) 0.76741(17) 0.0220(5) Uani 1 1 d . . . . .
H13A H 0.151459 0.260129 0.752844 0.026 Uiso 1 1 calc R U . . .
H13B H 0.235760 0.263030 0.833765 0.026 Uiso 1 1 calc R U . . .
C6 C 0.50717(14) 0.50671(17) 0.63240(17) 0.0208(5) Uani 1 1 d . . . . .
C14 C 0.22946(14) 0.18348(17) 0.72687(18) 0.0229(6) Uani 1 1 d . . . . .
H14A H 0.211902 0.126160 0.744219 0.027 Uiso 1 1 calc R U . . .
H14B H 0.203941 0.188134 0.660358 0.027 Uiso 1 1 calc R U . . .
C11 C 0.71671(14) 0.43472(19) 0.61469(17) 0.0235(6) Uani 1 1 d . . . . .
H11A H 0.727479 0.481185 0.577893 0.028 Uiso 1 1 calc R U . . .
H11B H 0.709285 0.374850 0.583642 0.028 Uiso 1 1 calc R U . . .
C1 C 0.16298(14) 0.36976(18) 0.64175(17) 0.0221(5) Uani 1 1 d . . . . .
H1A H 0.113071 0.384348 0.641738 0.027 Uiso 1 1 calc R U . . .
H1B H 0.156606 0.312140 0.607413 0.027 Uiso 1 1 calc R U . . .
C19 C 0.43270(15) 0.84971(19) 0.56246(19) 0.0271(6) Uani 1 1 d . . . . .
H19 H 0.448903 0.858874 0.513115 0.033 Uiso 1 1 calc R U . . .
H1 H 0.5993(19) 0.553(2) 0.665(2) 0.030(10) Uiso 1 1 d . . . . .
H2 H 0.297(2) 0.337(3) 0.525(3) 0.046(13) Uiso 1 1 d . . . . .
H3 H 0.407(2) 0.175(2) 0.860(2) 0.034(10) 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
Cl1 C19 1.776(3) . ?
Cl2 C19 1.760(3) . ?
Cl3 C19 1.745(3) . ?
O2 C9 1.369(3) . ?
O2 H2 0.70(4) . ?
O1 C6 1.367(3) . ?
O1 H1 0.75(3) . ?
O3 C17 1.370(3) . ?
O3 H3 0.75(3) . ?
N1 C12 1.468(3) . ?
N1 C13 1.468(3) . ?
N1 C1 1.473(3) . ?
N4 C15 1.276(3) . ?
N4 C14 1.458(3) . ?
N2 C3 1.272(3) . ?
N2 C2 1.460(3) . ?
N3 C10 1.280(3) . ?
N3 C11 1.457(3) . ?
C16 C17 1.412(3) . ?
C16 C15 1.459(4) . ?
C16 C18 1.400(4) 2_656 ?
C7 C8 1.399(4) . ?
C7 C10 1.460(4) . ?
C7 C6 1.407(4) . ?
C4 C5 1.399(4) . ?
C4 C9 1.407(4) . ?
C4 C3 1.456(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(4) . ?
C10 H10 0.9500 . ?
C17 C18 1.379(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.525(3) 2_656 ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
C3 H3A 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.515(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.525(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C19 H19 1.0000 . ?

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
C9 O2 H2 106(3) . . ?
C6 O1 H1 109(3) . . ?
C17 O3 H3 106(3) . . ?
C12 N1 C13 110.03(19) . . ?
C12 N1 C1 109.66(19) . . ?
C13 N1 C1 109.94(19) . . ?
C15 N4 C14 119.0(2) . . ?
C3 N2 C2 118.5(2) . . ?
C10 N3 C11 118.6(2) . . ?
C17 C16 C15 120.9(2) . . ?
C18 C16 C17 119.3(2) 2_656 . ?
C18 C16 C15 119.8(2) 2_656 . ?
C8 C7 C10 119.6(2) . . ?
C8 C7 C6 119.4(2) . . ?
C6 C7 C10 121.1(2) . . ?
C5 C4 C9 119.4(2) . . ?
C5 C4 C3 119.1(2) . . ?
C9 C4 C3 121.5(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.5 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
N3 C10 C7 122.1(2) . . ?
N3 C10 H10 119.0 . . ?
C7 C10 H10 119.0 . . ?
O3 C17 C16 120.8(2) . . ?
O3 C17 C18 119.4(2) . . ?
C18 C17 C16 119.8(2) . . ?
N1 C12 H12A 108.6 . . ?
N1 C12 H12B 108.6 . . ?
N1 C12 C11 114.6(2) . 2_656 ?
H12A C12 H12B 107.6 . . ?
C11 C12 H12A 108.6 2_656 . ?
C11 C12 H12B 108.6 2_656 . ?
N4 C15 C16 121.6(2) . . ?
N4 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C16 C18 H18 119.6 2_656 . ?
C17 C18 C16 120.9(2) . 2_656 ?
C17 C18 H18 119.6 . . ?
O2 C9 C4 121.1(2) . . ?
O2 C9 C8 119.3(2) . . ?
C8 C9 C4 119.6(2) . . ?
N2 C3 C4 122.6(2) . . ?
N2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
N2 C2 C1 111.7(2) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
N1 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
N1 C13 C14 113.8(2) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
O1 C6 C7 121.5(2) . . ?
O1 C6 C5 118.9(2) . . ?
C5 C6 C7 119.6(2) . . ?
N4 C14 C13 111.4(2) . . ?
N4 C14 H14A 109.4 . . ?
N4 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N3 C11 C12 111.8(2) . 2_656 ?
N3 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C12 C11 H11A 109.3 2_656 . ?
C12 C11 H11B 109.3 2_656 . ?
H11A C11 H11B 107.9 . . ?
N1 C1 C2 114.1(2) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
Cl1 C19 H19 108.1 . . ?
Cl2 C19 Cl1 110.38(15) . . ?
Cl2 C19 H19 108.1 . . ?
Cl3 C19 Cl1 110.28(15) . . ?
Cl3 C19 Cl2 111.76(15) . . ?
Cl3 C19 H19 108.1 . . ?

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
O3 C17 C18 C16 179.9(2) . . . 2_656 ?
N1 C13 C14 N4 67.3(3) . . . . ?
N2 C2 C1 N1 66.7(3) . . . . ?
C16 C17 C18 C16 -1.1(3) . . . 2_656 ?
C7 C8 C9 O2 -179.4(2) . . . . ?
C7 C8 C9 C4 -0.2(4) . . . . ?
C4 C5 C6 O1 -179.3(2) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C8 C7 C10 N3 -178.0(2) . . . . ?
C8 C7 C6 O1 -178.9(2) . . . . ?
C8 C7 C6 C5 2.5(4) . . . . ?
C5 C4 C9 O2 -178.8(2) . . . . ?
C5 C4 C9 C8 2.0(4) . . . . ?
C5 C4 C3 N2 179.3(2) . . . . ?
C10 N3 C11 C12 -125.4(2) . . . 2_656 ?
C10 C7 C8 C9 177.0(2) . . . . ?
C10 C7 C6 O1 2.1(4) . . . . ?
C10 C7 C6 C5 -176.5(2) . . . . ?
C17 C16 C15 N4 -1.1(4) . . . . ?
C12 N1 C13 C14 -166.0(2) . . . . ?
C12 N1 C1 C2 74.4(3) . . . . ?
C15 N4 C14 C13 -123.5(2) . . . . ?
C15 C16 C17 O3 2.1(4) . . . . ?
C15 C16 C17 C18 -176.9(2) . . . . ?
C18 C16 C17 O3 -178.6(2) 2_656 . . . ?
C18 C16 C17 C18 2.4(3) 2_656 . . . ?
C18 C16 C15 N4 179.6(2) 2_656 . . . ?
C9 C4 C5 C6 -1.6(4) . . . . ?
C9 C4 C3 N2 -1.0(4) . . . . ?
C3 N2 C2 C1 -121.7(2) . . . . ?
C3 C4 C5 C6 178.2(2) . . . . ?
C3 C4 C9 O2 1.5(4) . . . . ?
C3 C4 C9 C8 -177.7(2) . . . . ?
C2 N2 C3 C4 -179.5(2) . . . . ?
C13 N1 C12 C11 74.1(3) . . . 2_656 ?
C13 N1 C1 C2 -164.5(2) . . . . ?
C6 C7 C8 C9 -2.1(4) . . . . ?
C6 C7 C10 N3 1.0(4) . . . . ?
C14 N4 C15 C16 -180.0(2) . . . . ?
C11 N3 C10 C7 -179.9(2) . . . . ?
C1 N1 C12 C11 -164.9(2) . . . 2_656 ?
C1 N1 C13 C14 73.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_DIHO-cage@Tol
_database_code_depnum_ccdc_archive 'CCDC 2361430'
loop_
_audit_author_name
_audit_author_address
'Lukman Olawale Alimi'
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2024-06-09 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;
_audit_creation_date             2024-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 N8 O6, C7 H8'
_chemical_formula_sum            'C43 H50 N8 O6'
_chemical_formula_weight         774.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.658(3)
_cell_length_b                   9.8012(18)
_cell_length_c                   30.782(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.251(12)
_cell_angle_gamma                90
_cell_volume                     4067.0(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5110
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      57.169
_cell_measurement_theta_min      2.909
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1078 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.8611.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.985
_exptl_transmission_factor_min   0.976
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            36177
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        65.083
_diffrn_reflns_theta_max         65.083
_diffrn_reflns_theta_min         2.909
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3527
_reflns_number_total             6639
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      0.997
_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)+(0.1020P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1873
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C13(H13A,H13B), C34(H34A,H34B), C33(H33A,H33B), C11(H11A,
 H11B), C23(H23A,H23B), C12(H12A,H12B), C24(H24A,H24B), C21(H21A,H21B),
 C22(H22A,H22B), C2(H2A,H2B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C31(H31), C36(H36), C17(H17), C25(H25), C32(H32), C10(H10), C6(H6A),
  C28(H28), C20(H20), C9(H9), C3(H3A), C42(H42), C38(H38), C39(H39), C40(H40),
 C41(H41)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5), O6(H6), O3(H3), O2(H2), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O4 O 0.66380(16) 0.4225(3) 0.73176(6) 0.0674(6) Uani 1 1 d . . . . .
H4 H 0.647150 0.486152 0.747341 0.101 Uiso 1 1 calc R U . . .
O5 O 0.87065(17) 0.2473(2) 0.64434(7) 0.0723(7) Uani 1 1 d . . . . .
H5 H 0.884571 0.235942 0.618976 0.108 Uiso 1 1 calc R U . . .
O6 O 0.98049(18) 0.7641(3) 0.70433(7) 0.0731(7) Uani 1 1 d . . . . .
H6 H 0.969265 0.774331 0.730179 0.110 Uiso 1 1 calc R U . . .
O3 O 0.51704(18) 0.5136(3) 0.55595(7) 0.0815(8) Uani 1 1 d . . . . .
H3 H 0.542352 0.457820 0.540262 0.122 Uiso 1 1 calc R U . . .
O2 O 0.59479(16) 0.9145(3) 0.63799(7) 0.0838(8) Uani 1 1 d . . . . .
H2 H 0.616017 0.951658 0.662272 0.126 Uiso 1 1 calc R U . . .
N7 N 0.90231(18) 0.7023(3) 0.77481(8) 0.0598(7) Uani 1 1 d . . . . .
O1 O 0.90700(17) 0.7879(3) 0.55203(8) 0.0878(8) Uani 1 1 d . . . . .
H1 H 0.888246 0.734000 0.531141 0.132 Uiso 1 1 calc R U . . .
N5 N 0.72449(18) 0.8736(3) 0.78761(7) 0.0578(7) Uani 1 1 d . . . . .
N6 N 0.58232(17) 0.6526(3) 0.74837(9) 0.0626(7) Uani 1 1 d . . . . .
N4 N 0.7241(2) 1.0171(3) 0.70038(9) 0.0664(8) Uani 1 1 d . . . . .
N9 N 0.78235(19) 0.3334(3) 0.49018(8) 0.0664(8) Uani 1 1 d . . . . .
N10 N 0.60860(18) 0.2929(3) 0.53947(9) 0.0658(8) Uani 1 1 d . . . . .
N8 N 0.93581(18) 0.3119(3) 0.57235(8) 0.0670(8) Uani 1 1 d . . . . .
N3 N 0.7789(2) 0.6479(3) 0.49565(8) 0.0735(8) Uani 1 1 d . . . . .
C35 C 0.9513(2) 0.6365(4) 0.68967(10) 0.0571(8) Uani 1 1 d . . . . .
C30 C 0.6262(2) 0.4467(4) 0.68855(10) 0.0571(8) Uani 1 1 d . . . . .
C15 C 0.8842(2) 0.5857(4) 0.75847(10) 0.0581(8) Uani 1 1 d . . . . .
H15 H 0.853673 0.520389 0.774771 0.070 Uiso 1 1 calc R U . . .
C16 C 0.9078(2) 0.5459(4) 0.71590(9) 0.0554(8) Uani 1 1 d . . . . .
C18 C 0.8967(2) 0.3756(4) 0.65846(10) 0.0579(8) Uani 1 1 d . . . . .
C29 C 0.5692(2) 0.5632(4) 0.67528(10) 0.0576(8) Uani 1 1 d . . . . .
C31 C 0.6457(2) 0.3535(4) 0.65735(10) 0.0588(8) Uani 1 1 d . . . . .
H31 H 0.683359 0.274063 0.666445 0.071 Uiso 1 1 calc R U . . .
C36 C 0.9647(2) 0.5973(4) 0.64808(10) 0.0613(9) Uani 1 1 d . . . . .
H36 H 0.993562 0.659955 0.630274 0.074 Uiso 1 1 calc R U . . .
C26 C 0.6110(2) 0.3744(3) 0.61268(10) 0.0554(8) Uani 1 1 d . . . . .
C17 C 0.8823(2) 0.4159(4) 0.69966(10) 0.0599(9) Uani 1 1 d . . . . .
H17 H 0.854042 0.353159 0.717652 0.072 Uiso 1 1 calc R U . . .
C7 C 0.7699(2) 0.9213(4) 0.63532(10) 0.0612(9) Uani 1 1 d . . . . .
C19 C 0.9374(2) 0.4693(4) 0.63148(10) 0.0571(8) Uani 1 1 d . . . . .
C25 C 0.6379(2) 0.2780(4) 0.58060(11) 0.0614(9) Uani 1 1 d . . . . .
H25 H 0.678320 0.201862 0.590621 0.074 Uiso 1 1 calc R U . . .
C4 C 0.7327(2) 0.7741(4) 0.55603(10) 0.0627(9) Uani 1 1 d . . . . .
C27 C 0.5527(2) 0.4891(4) 0.59947(10) 0.0607(9) Uani 1 1 d . . . . .
C32 C 0.5510(2) 0.6650(4) 0.70742(11) 0.0645(9) Uani 1 1 d . . . . .
H32 H 0.514039 0.744125 0.697347 0.077 Uiso 1 1 calc R U . . .
C10 C 0.7927(3) 0.9860(3) 0.67813(10) 0.0640(9) Uani 1 1 d . . . . .
H10 H 0.859804 1.005772 0.689937 0.077 Uiso 1 1 calc R U . . .
C14 C 0.8718(2) 0.7326(4) 0.81700(9) 0.0618(9) Uani 1 1 d . . . . .
H14A H 0.930644 0.731972 0.840419 0.074 Uiso 1 1 calc R U . . .
H14B H 0.825565 0.660999 0.823968 0.074 Uiso 1 1 calc R U . . .
C8 C 0.6731(2) 0.8826(4) 0.61707(11) 0.0644(9) Uani 1 1 d . . . . .
C13 C 0.8217(2) 0.8695(4) 0.81615(10) 0.0637(9) Uani 1 1 d . . . . .
H13A H 0.812944 0.893980 0.846499 0.076 Uiso 1 1 calc R U . . .
H13B H 0.865369 0.938976 0.805903 0.076 Uiso 1 1 calc R U . . .
C6 C 0.8465(2) 0.8902(4) 0.61182(10) 0.0666(9) Uani 1 1 d . . . . .
H6A H 0.911997 0.919719 0.622862 0.080 Uiso 1 1 calc R U . . .
C28 C 0.5322(2) 0.5810(4) 0.63076(10) 0.0662(9) Uani 1 1 d . . . . .
H28 H 0.491884 0.658113 0.621751 0.079 Uiso 1 1 calc R U . . .
C20 C 0.9525(2) 0.4307(4) 0.58763(10) 0.0638(9) Uani 1 1 d . . . . .
H20 H 0.976095 0.497786 0.569556 0.077 Uiso 1 1 calc R U . . .
C34 C 0.6499(2) 0.8057(4) 0.80916(10) 0.0658(9) Uani 1 1 d . . . . .
H34A H 0.629195 0.868834 0.831111 0.079 Uiso 1 1 calc R U . . .
H34B H 0.680497 0.724926 0.825225 0.079 Uiso 1 1 calc R U . . .
C5 C 0.8290(2) 0.8179(4) 0.57305(11) 0.0668(9) Uani 1 1 d . . . . .
C33 C 0.5581(2) 0.7601(4) 0.77777(10) 0.0701(10) Uani 1 1 d . . . . .
H33A H 0.507770 0.726026 0.794922 0.084 Uiso 1 1 calc R U . . .
H33B H 0.529433 0.839074 0.760093 0.084 Uiso 1 1 calc R U . . .
C11 C 0.7510(3) 1.0802(4) 0.74338(10) 0.0718(10) Uani 1 1 d . . . . .
H11A H 0.735366 1.178802 0.741194 0.086 Uiso 1 1 calc R U . . .
H11B H 0.823277 1.070320 0.753305 0.086 Uiso 1 1 calc R U . . .
C37 C 0.3158(3) 1.0374(4) 0.60249(11) 0.0709(10) Uani 1 1 d . . . . .
C9 C 0.6556(2) 0.8112(4) 0.57838(11) 0.0686(10) Uani 1 1 d . . . . .
H9 H 0.589523 0.786390 0.566471 0.082 Uiso 1 1 calc R U . . .
C3 C 0.7118(3) 0.6887(4) 0.51709(10) 0.0699(10) Uani 1 1 d . . . . .
H3A H 0.645095 0.662001 0.507117 0.084 Uiso 1 1 calc R U . . .
C23 C 0.6856(2) 0.2672(4) 0.47347(10) 0.0720(10) Uani 1 1 d . . . . .
H23A H 0.695269 0.200746 0.450299 0.086 Uiso 1 1 calc R U . . .
H23B H 0.638579 0.337588 0.459762 0.086 Uiso 1 1 calc R U . . .
C12 C 0.6955(3) 1.0149(4) 0.77675(10) 0.0709(10) Uani 1 1 d . . . . .
H12A H 0.706738 1.069856 0.804092 0.085 Uiso 1 1 calc R U . . .
H12B H 0.623590 1.017330 0.765146 0.085 Uiso 1 1 calc R U . . .
C24 C 0.6402(3) 0.1941(4) 0.50872(10) 0.0719(10) Uani 1 1 d . . . . .
H24A H 0.582363 0.139909 0.494852 0.086 Uiso 1 1 calc R U . . .
H24B H 0.689447 0.130699 0.524952 0.086 Uiso 1 1 calc R U . . .
C42 C 0.3396(3) 0.9518(4) 0.63811(12) 0.0774(10) Uani 1 1 d . . . . .
H42 H 0.407057 0.940853 0.651184 0.093 Uiso 1 1 calc R U . . .
C38 C 0.2166(3) 1.0508(4) 0.58360(12) 0.0778(11) Uani 1 1 d . . . . .
H38 H 0.198938 1.109953 0.559146 0.093 Uiso 1 1 calc R U . . .
C21 C 0.9547(2) 0.2814(4) 0.52810(10) 0.0780(11) Uani 1 1 d . . . . .
H21A H 1.007123 0.210947 0.529700 0.094 Uiso 1 1 calc R U . . .
H21B H 0.978886 0.364626 0.514998 0.094 Uiso 1 1 calc R U . . .
C22 C 0.8615(2) 0.2306(4) 0.49893(11) 0.0759(11) Uani 1 1 d . . . . .
H22A H 0.879057 0.199988 0.470529 0.091 Uiso 1 1 calc R U . . .
H22B H 0.835748 0.150556 0.513143 0.091 Uiso 1 1 calc R U . . .
C2 C 0.7479(3) 0.5653(4) 0.45631(11) 0.0795(11) Uani 1 1 d . . . . .
H2A H 0.757642 0.618087 0.429923 0.095 Uiso 1 1 calc R U . . .
H2B H 0.676368 0.544007 0.453850 0.095 Uiso 1 1 calc R U . . .
C1 C 0.8062(3) 0.4334(4) 0.45774(11) 0.0789(11) Uani 1 1 d . . . . .
H1A H 0.793767 0.390987 0.428178 0.095 Uiso 1 1 calc R U . . .
H1B H 0.877855 0.455159 0.464512 0.095 Uiso 1 1 calc R U . . .
C39 C 0.1448(3) 0.9804(5) 0.59967(15) 0.0945(13) Uani 1 1 d . . . . .
H39 H 0.077553 0.989869 0.586108 0.113 Uiso 1 1 calc R U . . .
C40 C 0.1682(4) 0.8952(5) 0.63548(16) 0.1014(15) Uani 1 1 d . . . . .
H40 H 0.117795 0.846207 0.646758 0.122 Uiso 1 1 calc R U . . .
C43 C 0.3951(3) 1.1129(5) 0.58372(13) 0.0969(13) Uani 1 1 d . . . . .
H43A H 0.400652 1.205915 0.595525 0.145 Uiso 1 1 calc R U . . .
H43B H 0.377734 1.116413 0.551582 0.145 Uiso 1 1 calc R U . . .
H43C H 0.458642 1.065604 0.591787 0.145 Uiso 1 1 calc R U . . .
C41 C 0.2673(4) 0.8824(4) 0.65483(13) 0.0964(13) Uani 1 1 d . . . . .
H41 H 0.284674 0.825030 0.679763 0.116 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
O4 H4 0.8400 . ?
O4 C30 1.367(3) . ?
O5 H5 0.8400 . ?
O5 C18 1.359(4) . ?
O6 H6 0.8400 . ?
O6 C35 1.367(4) . ?
O3 H3 0.8400 . ?
O3 C27 1.371(4) . ?
O2 H2 0.8400 . ?
O2 C8 1.370(4) . ?
N7 C15 1.257(4) . ?
N7 C14 1.457(4) . ?
O1 H1 0.8400 . ?
O1 C5 1.364(4) . ?
N5 C13 1.470(4) . ?
N5 C34 1.463(4) . ?
N5 C12 1.464(4) . ?
N6 C32 1.270(4) . ?
N6 C33 1.461(4) . ?
N4 C10 1.283(4) . ?
N4 C11 1.453(4) . ?
N9 C23 1.488(4) . ?
N9 C22 1.470(4) . ?
N9 C1 1.473(4) . ?
N10 C25 1.273(4) . ?
N10 C24 1.467(4) . ?
N8 C20 1.263(4) . ?
N8 C21 1.458(4) . ?
N3 C3 1.277(4) . ?
N3 C2 1.462(4) . ?
C35 C16 1.395(4) . ?
C35 C36 1.377(4) . ?
C30 C29 1.405(4) . ?
C30 C31 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.452(4) . ?
C16 C17 1.392(5) . ?
C18 C17 1.372(4) . ?
C18 C19 1.411(4) . ?
C29 C32 1.454(4) . ?
C29 C28 1.393(4) . ?
C31 H31 0.9500 . ?
C31 C26 1.396(4) . ?
C36 H36 0.9500 . ?
C36 C19 1.383(5) . ?
C26 C25 1.456(4) . ?
C26 C27 1.400(4) . ?
C17 H17 0.9500 . ?
C7 C10 1.451(4) . ?
C7 C8 1.403(4) . ?
C7 C6 1.398(4) . ?
C19 C20 1.448(4) . ?
C25 H25 0.9500 . ?
C4 C5 1.402(5) . ?
C4 C9 1.395(4) . ?
C4 C3 1.452(5) . ?
C27 C28 1.380(4) . ?
C32 H32 0.9500 . ?
C10 H10 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.504(5) . ?
C8 C9 1.369(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C6 H6A 0.9500 . ?
C6 C5 1.376(4) . ?
C28 H28 0.9500 . ?
C20 H20 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.521(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.513(4) . ?
C37 C42 1.377(5) . ?
C37 C38 1.393(5) . ?
C37 C43 1.502(5) . ?
C9 H9 0.9500 . ?
C3 H3A 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C42 H42 0.9500 . ?
C42 C41 1.366(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.356(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.519(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.515(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C40 1.379(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41 H41 0.9500 . ?

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
C30 O4 H4 109.5 . . ?
C18 O5 H5 109.5 . . ?
C35 O6 H6 109.5 . . ?
C27 O3 H3 109.5 . . ?
C8 O2 H2 109.5 . . ?
C15 N7 C14 118.4(3) . . ?
C5 O1 H1 109.5 . . ?
C34 N5 C13 110.2(2) . . ?
C34 N5 C12 110.6(3) . . ?
C12 N5 C13 110.3(3) . . ?
C32 N6 C33 118.2(3) . . ?
C10 N4 C11 119.2(3) . . ?
C22 N9 C23 110.5(3) . . ?
C22 N9 C1 110.1(3) . . ?
C1 N9 C23 109.7(3) . . ?
C25 N10 C24 119.2(3) . . ?
C20 N8 C21 119.3(3) . . ?
C3 N3 C2 117.8(3) . . ?
O6 C35 C16 121.3(3) . . ?
O6 C35 C36 119.1(3) . . ?
C36 C35 C16 119.5(3) . . ?
O4 C30 C29 121.8(3) . . ?
O4 C30 C31 118.5(3) . . ?
C31 C30 C29 119.6(3) . . ?
N7 C15 H15 118.4 . . ?
N7 C15 C16 123.2(3) . . ?
C16 C15 H15 118.4 . . ?
C35 C16 C15 121.9(3) . . ?
C17 C16 C35 118.7(3) . . ?
C17 C16 C15 119.4(3) . . ?
O5 C18 C17 119.5(3) . . ?
O5 C18 C19 121.4(3) . . ?
C17 C18 C19 119.0(3) . . ?
C30 C29 C32 120.5(3) . . ?
C28 C29 C30 119.0(3) . . ?
C28 C29 C32 120.5(3) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C26 121.0(3) . . ?
C26 C31 H31 119.5 . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C19 121.9(3) . . ?
C19 C36 H36 119.0 . . ?
C31 C26 C25 119.4(3) . . ?
C31 C26 C27 119.4(3) . . ?
C27 C26 C25 121.2(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C8 C7 C10 122.2(3) . . ?
C6 C7 C10 119.7(3) . . ?
C6 C7 C8 118.0(3) . . ?
C18 C19 C20 120.5(3) . . ?
C36 C19 C18 118.8(3) . . ?
C36 C19 C20 120.7(3) . . ?
N10 C25 C26 121.8(3) . . ?
N10 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C5 C4 C3 122.2(3) . . ?
C9 C4 C5 118.2(3) . . ?
C9 C4 C3 119.5(3) . . ?
O3 C27 C26 121.4(3) . . ?
O3 C27 C28 119.2(3) . . ?
C28 C27 C26 119.4(3) . . ?
N6 C32 C29 122.8(3) . . ?
N6 C32 H32 118.6 . . ?
C29 C32 H32 118.6 . . ?
N4 C10 C7 121.3(3) . . ?
N4 C10 H10 119.3 . . ?
C7 C10 H10 119.3 . . ?
N7 C14 H14A 109.4 . . ?
N7 C14 H14B 109.4 . . ?
N7 C14 C13 111.2(3) . . ?
H14A C14 H14B 108.0 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
O2 C8 C7 120.4(3) . . ?
C9 C8 O2 119.1(3) . . ?
C9 C8 C7 120.5(3) . . ?
N5 C13 C14 113.5(3) . . ?
N5 C13 H13A 108.9 . . ?
N5 C13 H13B 108.9 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6A 119.3 . . ?
C29 C28 H28 119.2 . . ?
C27 C28 C29 121.5(3) . . ?
C27 C28 H28 119.2 . . ?
N8 C20 C19 122.9(3) . . ?
N8 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
N5 C34 H34A 108.7 . . ?
N5 C34 H34B 108.7 . . ?
N5 C34 C33 114.1(3) . . ?
H34A C34 H34B 107.6 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
O1 C5 C4 120.9(3) . . ?
O1 C5 C6 118.9(3) . . ?
C6 C5 C4 120.2(3) . . ?
N6 C33 C34 111.1(3) . . ?
N6 C33 H33A 109.4 . . ?
N6 C33 H33B 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
N4 C11 H11A 109.4 . . ?
N4 C11 H11B 109.4 . . ?
N4 C11 C12 111.0(3) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C42 C37 C38 118.6(4) . . ?
C42 C37 C43 120.9(4) . . ?
C38 C37 C43 120.4(4) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 C4 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
N3 C3 C4 123.0(3) . . ?
N3 C3 H3A 118.5 . . ?
C4 C3 H3A 118.5 . . ?
N9 C23 H23A 108.8 . . ?
N9 C23 H23B 108.8 . . ?
N9 C23 C24 113.7(3) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
N5 C12 C11 114.1(3) . . ?
N5 C12 H12A 108.7 . . ?
N5 C12 H12B 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N10 C24 C23 110.3(3) . . ?
N10 C24 H24A 109.6 . . ?
N10 C24 H24B 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.7(4) . . ?
C41 C42 H42 119.6 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8(4) . . ?
C39 C38 H38 119.6 . . ?
N8 C21 H21A 109.4 . . ?
N8 C21 H21B 109.4 . . ?
N8 C21 C22 111.2(3) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
N9 C22 C21 113.9(3) . . ?
N9 C22 H22A 108.8 . . ?
N9 C22 H22B 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
N3 C2 H2A 109.3 . . ?
N3 C2 H2B 109.3 . . ?
N3 C2 C1 111.6(3) . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
N9 C1 C2 114.5(3) . . ?
N9 C1 H1A 108.6 . . ?
N9 C1 H1B 108.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.7(4) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.8(4) . . ?
C41 C40 H40 120.6 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?

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
O4 C30 C29 C32 2.0(5) . . . . ?
O4 C30 C29 C28 -179.3(3) . . . . ?
O4 C30 C31 C26 -178.7(3) . . . . ?
O5 C18 C17 C16 179.8(3) . . . . ?
O5 C18 C19 C36 -178.4(3) . . . . ?
O5 C18 C19 C20 0.1(4) . . . . ?
O6 C35 C16 C15 4.9(5) . . . . ?
O6 C35 C16 C17 -178.1(3) . . . . ?
O6 C35 C36 C19 179.5(3) . . . . ?
O3 C27 C28 C29 -178.0(3) . . . . ?
O2 C8 C9 C4 -179.0(3) . . . . ?
N7 C15 C16 C35 -1.0(5) . . . . ?
N7 C15 C16 C17 -178.0(3) . . . . ?
N7 C14 C13 N5 68.7(3) . . . . ?
N5 C34 C33 N6 66.2(4) . . . . ?
N4 C11 C12 N5 67.9(4) . . . . ?
N9 C23 C24 N10 68.6(4) . . . . ?
N8 C21 C22 N9 65.6(4) . . . . ?
N3 C2 C1 N9 70.7(4) . . . . ?
C35 C16 C17 C18 -1.4(5) . . . . ?
C35 C36 C19 C18 -1.4(5) . . . . ?
C35 C36 C19 C20 -179.9(3) . . . . ?
C30 C29 C32 N6 -2.1(5) . . . . ?
C30 C29 C28 C27 -2.0(5) . . . . ?
C30 C31 C26 C25 176.5(3) . . . . ?
C30 C31 C26 C27 -2.2(4) . . . . ?
C15 N7 C14 C13 -134.3(3) . . . . ?
C15 C16 C17 C18 175.6(3) . . . . ?
C16 C35 C36 C19 -0.8(5) . . . . ?
C18 C19 C20 N8 -4.0(5) . . . . ?
C29 C30 C31 C26 1.0(5) . . . . ?
C31 C30 C29 C32 -177.7(3) . . . . ?
C31 C30 C29 C28 1.0(4) . . . . ?
C31 C26 C25 N10 -179.6(3) . . . . ?
C31 C26 C27 O3 180.0(3) . . . . ?
C31 C26 C27 C28 1.3(5) . . . . ?
C36 C35 C16 C15 -174.7(3) . . . . ?
C36 C35 C16 C17 2.2(4) . . . . ?
C36 C19 C20 N8 174.5(3) . . . . ?
C26 C27 C28 C29 0.8(5) . . . . ?
C17 C18 C19 C36 2.2(4) . . . . ?
C17 C18 C19 C20 -179.3(3) . . . . ?
C7 C8 C9 C4 0.3(5) . . . . ?
C7 C6 C5 O1 -178.6(3) . . . . ?
C7 C6 C5 C4 0.4(5) . . . . ?
C19 C18 C17 C16 -0.8(5) . . . . ?
C25 N10 C24 C23 -127.5(3) . . . . ?
C25 C26 C27 O3 1.3(5) . . . . ?
C25 C26 C27 C28 -177.4(3) . . . . ?
C27 C26 C25 N10 -0.9(5) . . . . ?
C32 N6 C33 C34 -131.4(3) . . . . ?
C32 C29 C28 C27 176.8(3) . . . . ?
C10 N4 C11 C12 -134.9(3) . . . . ?
C10 C7 C8 O2 5.0(5) . . . . ?
C10 C7 C8 C9 -174.3(3) . . . . ?
C10 C7 C6 C5 174.0(3) . . . . ?
C14 N7 C15 C16 177.5(3) . . . . ?
C8 C7 C10 N4 -3.6(5) . . . . ?
C8 C7 C6 C5 -3.2(5) . . . . ?
C13 N5 C34 C33 -159.6(3) . . . . ?
C13 N5 C12 C11 74.6(3) . . . . ?
C6 C7 C10 N4 179.3(3) . . . . ?
C6 C7 C8 O2 -177.8(3) . . . . ?
C6 C7 C8 C9 2.9(5) . . . . ?
C28 C29 C32 N6 179.2(3) . . . . ?
C20 N8 C21 C22 -121.9(4) . . . . ?
C34 N5 C13 C14 76.3(3) . . . . ?
C34 N5 C12 C11 -163.3(3) . . . . ?
C5 C4 C9 C8 -3.2(5) . . . . ?
C5 C4 C3 N3 -0.2(6) . . . . ?
C33 N6 C32 C29 -179.0(3) . . . . ?
C11 N4 C10 C7 179.2(3) . . . . ?
C37 C42 C41 C40 1.2(6) . . . . ?
C37 C38 C39 C40 0.9(6) . . . . ?
C9 C4 C5 O1 -178.3(3) . . . . ?
C9 C4 C5 C6 2.8(5) . . . . ?
C9 C4 C3 N3 -178.1(3) . . . . ?
C3 N3 C2 C1 -127.3(4) . . . . ?
C3 C4 C5 O1 3.7(5) . . . . ?
C3 C4 C5 C6 -175.2(3) . . . . ?
C3 C4 C9 C8 174.9(3) . . . . ?
C23 N9 C22 C21 -163.0(3) . . . . ?
C23 N9 C1 C2 75.7(4) . . . . ?
C12 N5 C13 C14 -161.3(3) . . . . ?
C12 N5 C34 C33 78.2(3) . . . . ?
C24 N10 C25 C26 178.5(3) . . . . ?
C42 C37 C38 C39 -0.4(6) . . . . ?
C38 C37 C42 C41 -0.6(6) . . . . ?
C38 C39 C40 C41 -0.2(7) . . . . ?
C21 N8 C20 C19 -179.0(3) . . . . ?
C22 N9 C23 C24 75.0(3) . . . . ?
C22 N9 C1 C2 -162.5(3) . . . . ?
C2 N3 C3 C4 -178.4(3) . . . . ?
C1 N9 C23 C24 -163.4(3) . . . . ?
C1 N9 C22 C21 75.6(3) . . . . ?
C39 C40 C41 C42 -0.8(6) . . . . ?
C43 C37 C42 C41 -179.4(4) . . . . ?
C43 C37 C38 C39 178.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_DIHO-cage@Py
_database_code_depnum_ccdc_archive 'CCDC 2361429'
loop_
_audit_author_name
_audit_author_address
'Lukman Olawale Alimi'
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2024-06-09 deposited with the CCDC.	2024-08-27 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         ?
_chemical_formula_sum            'C36 H42 N8 O6'
_chemical_formula_weight         682.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.685(4)
_cell_length_b                   16.419(4)
_cell_length_c                   15.856(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.268(8)
_cell_angle_gamma                90
_cell_volume                     3481.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8984
_cell_measurement_theta_min      3.4121
_cell_measurement_theta_max      63.3322

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   0.976
_exptl_transmission_factor_max   0.985
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.473
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85187
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.375
_diffrn_reflns_theta_max         63.431
_diffrn_reflns_theta_full        63.431
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8602
_reflns_number_gt                7370
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0767P)²+0.3627P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8602
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_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
O2 O 0.64545(6) 0.46794(5) 0.68497(5) 0.03099(17) Uani 1 1 d . . . . .
O1 O 0.49682(6) 0.69954(5) 0.43666(5) 0.03123(17) Uani 1 1 d . . . . .
O5 O 0.85088(6) 0.48103(5) 0.50081(5) 0.03415(18) Uani 1 1 d . . . . .
O4 O 0.56596(6) 0.81746(5) 0.68362(5) 0.03473(18) Uani 1 1 d . . . . .
O3 O 0.89804(6) 0.84536(6) 0.53703(5) 0.03890(19) Uani 1 1 d . . . . .
O6 O 0.96940(6) 0.69125(5) 0.77722(5) 0.03564(18) Uani 1 1 d . . . . .
N4 N 0.58616(6) 0.61739(5) 0.33334(5) 0.02717(18) Uani 1 1 d . . . . .
N1 N 0.70725(6) 0.63829(5) 0.93301(5) 0.02723(18) Uani 1 1 d . . . . .
N3 N 0.56302(7) 0.55233(6) 0.79136(5) 0.02941(19) Uani 1 1 d . . . . .
N6 N 0.89369(7) 0.58625(6) 0.86931(6) 0.03057(19) Uani 1 1 d . . . . .
N7 N 0.69103(7) 0.79918(5) 0.83155(6) 0.02886(18) Uani 1 1 d . . . . .
N2 N 0.76391(6) 0.69235(6) 0.27333(5) 0.02869(19) Uani 1 1 d . . . . .
N5 N 0.91138(6) 0.59318(6) 0.40532(6) 0.0322(2) Uani 1 1 d . . . . .
N8 N 0.77264(7) 0.84362(6) 0.38628(6) 0.0352(2) Uani 1 1 d . . . . .
C31 C 0.89139(7) 0.56466(6) 0.71953(6) 0.0269(2) Uani 1 1 d . . . . .
C14 C 0.74576(8) 0.81840(6) 0.69907(6) 0.0268(2) Uani 1 1 d . . . . .
C2 C 0.59366(7) 0.57666(6) 0.47944(6) 0.02416(19) Uani 1 1 d . . . . .
C4 C 0.51584(7) 0.65003(6) 0.57958(6) 0.0270(2) Uani 1 1 d . . . . .
H4 H 0.476774 0.694386 0.592290 0.032 Uiso 1 1 calc R U . . .
C6 C 0.60951(7) 0.52587(6) 0.62521(6) 0.02490(19) Uani 1 1 d . . . . .
C1 C 0.61719(7) 0.56693(6) 0.39446(6) 0.0261(2) Uani 1 1 d . . . . .
H1 H 0.656667 0.521845 0.384325 0.031 Uiso 1 1 calc R U . . .
C3 C 0.53474(7) 0.64274(6) 0.49765(6) 0.02528(19) Uani 1 1 d . . . . .
C7 C 0.62917(7) 0.51880(6) 0.54325(6) 0.02567(19) Uani 1 1 d . . . . .
H7 H 0.667339 0.473974 0.530289 0.031 Uiso 1 1 calc R U . . .
C5 C 0.55348(7) 0.59290(6) 0.64439(6) 0.02522(19) Uani 1 1 d . . . . .
C19 C 0.64759(7) 0.82146(6) 0.64761(7) 0.0278(2) Uani 1 1 d . . . . .
C17 C 0.71784(8) 0.83467(6) 0.52004(7) 0.0286(2) Uani 1 1 d . . . . .
C29 C 0.87984(7) 0.53336(6) 0.56814(7) 0.0276(2) Uani 1 1 d . . . . .
C34 C 0.86858(8) 0.54133(6) 0.80222(7) 0.0288(2) Uani 1 1 d . . . . .
H34 H 0.834301 0.491639 0.806255 0.035 Uiso 1 1 calc R U . . .
C8 C 0.53529(7) 0.60435(7) 0.73084(6) 0.0280(2) Uani 1 1 d . . . . .
H8 H 0.501600 0.652189 0.742773 0.034 Uiso 1 1 calc R U . . .
C32 C 0.93941(7) 0.63919(6) 0.70959(7) 0.0285(2) Uani 1 1 d . . . . .
C16 C 0.81556(8) 0.83648(6) 0.57200(7) 0.0298(2) Uani 1 1 d . . . . .
C28 C 0.92487(7) 0.60899(7) 0.55767(7) 0.0283(2) Uani 1 1 d . . . . .
C23 C 0.66325(8) 0.67655(7) 0.22103(6) 0.0300(2) Uani 1 1 d . . . . .
H23A H 0.668416 0.668298 0.160284 0.036 Uiso 1 1 calc R U . . .
H23B H 0.621218 0.725307 0.222948 0.036 Uiso 1 1 calc R U . . .
C30 C 0.86325(7) 0.51244(6) 0.64859(7) 0.0288(2) Uani 1 1 d . . . . .
H30 H 0.832298 0.461864 0.655784 0.035 Uiso 1 1 calc R U . . .
C33 C 0.95512(8) 0.66038(7) 0.62899(7) 0.0315(2) Uani 1 1 d . . . . .
H33 H 0.986923 0.710599 0.621933 0.038 Uiso 1 1 calc R U . . .
C11 C 0.66837(9) 0.71658(7) 0.95641(7) 0.0317(2) Uani 1 1 d . . . . .
H11A H 0.677950 0.719199 1.020020 0.038 Uiso 1 1 calc R U . . .
H11B H 0.595555 0.718582 0.931973 0.038 Uiso 1 1 calc R U . . .
C24 C 0.61123(7) 0.60297(7) 0.25008(6) 0.0288(2) Uani 1 1 d . . . . .
H24A H 0.549413 0.591044 0.206679 0.035 Uiso 1 1 calc R U . . .
H24B H 0.655640 0.554890 0.254084 0.035 Uiso 1 1 calc R U . . .
C13 C 0.76323(8) 0.80637(6) 0.79255(7) 0.0280(2) Uani 1 1 d . . . . .
H13 H 0.830010 0.803842 0.825079 0.034 Uiso 1 1 calc R U . . .
C15 C 0.82787(8) 0.82752(7) 0.66049(7) 0.0304(2) Uani 1 1 d . . . . .
H15 H 0.893417 0.827573 0.695629 0.037 Uiso 1 1 calc R U . . .
C9 C 0.54277(8) 0.56941(7) 0.87609(7) 0.0334(2) Uani 1 1 d . . . . .
H9A H 0.498206 0.526745 0.891032 0.040 Uiso 1 1 calc R U . . .
H9B H 0.507921 0.622392 0.874599 0.040 Uiso 1 1 calc R U . . .
C27 C 0.93898(8) 0.63588(7) 0.47352(7) 0.0318(2) Uani 1 1 d . . . . .
H27 H 0.969865 0.687085 0.469227 0.038 Uiso 1 1 calc R U . . .
C18 C 0.63546(8) 0.82861(6) 0.55889(7) 0.0294(2) Uani 1 1 d . . . . .
H18 H 0.569902 0.829402 0.523795 0.035 Uiso 1 1 calc R U . . .
C20 C 0.70078(8) 0.83764(6) 0.42587(7) 0.0314(2) Uani 1 1 d . . . . .
H20 H 0.634140 0.835043 0.393075 0.038 Uiso 1 1 calc R U . . .
C10 C 0.63951(8) 0.57199(7) 0.94506(6) 0.0317(2) Uani 1 1 d . . . . .
H10A H 0.622470 0.578102 1.002371 0.038 Uiso 1 1 calc R U . . .
H10B H 0.674891 0.519434 0.944755 0.038 Uiso 1 1 calc R U . . .
C25 C 0.83534(8) 0.63127(8) 0.25518(7) 0.0345(2) Uani 1 1 d . . . . .
H25A H 0.853352 0.644874 0.199585 0.041 Uiso 1 1 calc R U . . .
H25B H 0.802228 0.577346 0.248638 0.041 Uiso 1 1 calc R U . . .
C36 C 0.80809(8) 0.62344(7) 0.98560(6) 0.0320(2) Uani 1 1 d . . . . .
H36A H 0.801918 0.606682 1.044218 0.038 Uiso 1 1 calc R U . . .
H36B H 0.846193 0.675119 0.991167 0.038 Uiso 1 1 calc R U . . .
C12 C 0.71692(9) 0.79137(6) 0.92562(7) 0.0324(2) Uani 1 1 d . . . . .
H12A H 0.694728 0.840763 0.952077 0.039 Uiso 1 1 calc R U . . .
H12B H 0.790470 0.787284 0.944878 0.039 Uiso 1 1 calc R U . . .
C35 C 0.86716(9) 0.55855(7) 0.94899(7) 0.0337(2) Uani 1 1 d . . . . .
H35A H 0.928858 0.545493 0.992064 0.040 Uiso 1 1 calc R U . . .
H35B H 0.826643 0.508246 0.937416 0.040 Uiso 1 1 calc R U . . .
C26 C 0.93089(8) 0.62537(8) 0.32486(7) 0.0366(3) Uani 1 1 d . . . . .
H26A H 0.979233 0.589523 0.304428 0.044 Uiso 1 1 calc R U . . .
H26B H 0.961378 0.680110 0.335412 0.044 Uiso 1 1 calc R U . . .
C22 C 0.79764(9) 0.77398(8) 0.25470(7) 0.0364(2) Uani 1 1 d . . . . .
H22A H 0.785794 0.780840 0.191300 0.044 Uiso 1 1 calc R U . . .
H22B H 0.870664 0.777649 0.277644 0.044 Uiso 1 1 calc R U . . .
C21 C 0.74710(10) 0.84403(8) 0.29192(7) 0.0389(3) Uani 1 1 d . . . . .
H21A H 0.768297 0.896361 0.270470 0.047 Uiso 1 1 calc R U . . .
H21B H 0.673680 0.839382 0.272007 0.047 Uiso 1 1 calc R U . . .
H9 H 0.6229(12) 0.4832(10) 0.7361(11) 0.052(4) Uiso 1 1 d . . . . .
H2 H 0.5165(14) 0.6817(11) 0.3875(12) 0.062(5) Uiso 1 1 d . . . . .
H3 H 0.5904(13) 0.8125(11) 0.7418(12) 0.062(5) Uiso 1 1 d . . . . .
H10 H 0.9478(14) 0.6668(11) 0.8230(12) 0.063(5) Uiso 1 1 d . . . . .
H5 H 0.8738(13) 0.8474(11) 0.4763(12) 0.062(5) Uiso 1 1 d . . . . .
H6 H 0.8691(15) 0.5091(13) 0.4562(13) 0.076(6) 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
O2 C6 1.3589(12) . ?
O1 C3 1.3642(12) . ?
O5 C29 1.3622(12) . ?
O4 C19 1.3598(13) . ?
O3 C16 1.3670(13) . ?
O6 C32 1.3646(12) . ?
N4 C1 1.2771(13) . ?
N4 C24 1.4523(13) . ?
N1 C10 1.4685(14) . ?
N1 C11 1.4686(13) . ?
N1 C36 1.4730(13) . ?
N3 C8 1.2804(14) . ?
N3 C9 1.4556(13) . ?
N6 C34 1.2801(14) . ?
N6 C35 1.4594(14) . ?
N7 C13 1.2775(14) . ?
N7 C12 1.4637(14) . ?
N2 C22 1.4679(15) . ?
N2 C25 1.4709(14) . ?
N2 C23 1.4721(13) . ?
N5 C27 1.2766(14) . ?
N5 C26 1.4570(15) . ?
N8 C20 1.2779(15) . ?
N8 C21 1.4624(14) . ?
C31 C30 1.4016(14) . ?
C31 C32 1.4137(14) . ?
C31 C34 1.4618(15) . ?
C14 C15 1.3970(15) . ?
C14 C19 1.4168(14) . ?
C14 C13 1.4638(14) . ?
C2 C7 1.3977(13) . ?
C2 C3 1.4175(14) . ?
C2 C1 1.4592(14) . ?
C4 C3 1.3827(14) . ?
C4 C5 1.4058(14) . ?
C6 C7 1.3867(14) . ?
C6 C5 1.4110(14) . ?
C5 C8 1.4564(14) . ?
C19 C18 1.3860(15) . ?
C17 C18 1.3985(15) . ?
C17 C16 1.4142(14) . ?
C17 C20 1.4621(15) . ?
C29 C30 1.3855(15) . ?
C29 C28 1.4117(15) . ?
C32 C33 1.3846(15) . ?
C16 C15 1.3850(15) . ?
C28 C33 1.4012(15) . ?
C28 C27 1.4567(15) . ?
C23 C24 1.5224(15) . ?
C11 C12 1.5250(16) . ?
C9 C10 1.5281(15) . ?
C25 C26 1.5252(15) . ?
C36 C35 1.5249(15) . ?
C22 C21 1.5241(18) . ?

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 N4 C24 118.64(9) . . ?
C10 N1 C11 110.08(9) . . ?
C10 N1 C36 110.18(8) . . ?
C11 N1 C36 110.36(8) . . ?
C8 N3 C9 118.62(10) . . ?
C34 N6 C35 117.88(10) . . ?
C13 N7 C12 117.17(9) . . ?
C22 N2 C25 109.44(9) . . ?
C22 N2 C23 110.13(8) . . ?
C25 N2 C23 110.54(8) . . ?
C27 N5 C26 117.79(10) . . ?
C20 N8 C21 117.48(10) . . ?
C30 C31 C32 119.67(10) . . ?
C30 C31 C34 119.00(9) . . ?
C32 C31 C34 121.32(9) . . ?
C15 C14 C19 119.77(10) . . ?
C15 C14 C13 118.97(9) . . ?
C19 C14 C13 121.26(10) . . ?
C7 C2 C3 119.88(9) . . ?
C7 C2 C1 118.88(9) . . ?
C3 C2 C1 121.24(9) . . ?
C3 C4 C5 121.09(9) . . ?
O2 C6 C7 118.77(9) . . ?
O2 C6 C5 121.90(9) . . ?
C7 C6 C5 119.33(9) . . ?
N4 C1 C2 121.77(9) . . ?
O1 C3 C4 119.20(9) . . ?
O1 C3 C2 121.74(9) . . ?
C4 C3 C2 119.06(9) . . ?
C6 C7 C2 120.97(9) . . ?
C4 C5 C6 119.63(9) . . ?
C4 C5 C8 119.51(9) . . ?
C6 C5 C8 120.86(9) . . ?
O4 C19 C18 119.89(9) . . ?
O4 C19 C14 121.30(9) . . ?
C18 C19 C14 118.81(10) . . ?
C18 C17 C16 119.73(10) . . ?
C18 C17 C20 118.91(9) . . ?
C16 C17 C20 121.35(10) . . ?
O5 C29 C30 119.20(10) . . ?
O5 C29 C28 121.62(10) . . ?
C30 C29 C28 119.17(9) . . ?
N6 C34 C31 121.57(10) . . ?
N3 C8 C5 122.45(10) . . ?
O6 C32 C33 119.21(10) . . ?
O6 C32 C31 121.60(10) . . ?
C33 C32 C31 119.18(9) . . ?
O3 C16 C15 119.28(9) . . ?
O3 C16 C17 121.73(10) . . ?
C15 C16 C17 118.98(10) . . ?
C33 C28 C29 119.75(10) . . ?
C33 C28 C27 118.87(10) . . ?
C29 C28 C27 121.36(9) . . ?
N2 C23 C24 114.28(8) . . ?
C29 C30 C31 121.09(10) . . ?
C32 C33 C28 121.09(10) . . ?
N1 C11 C12 114.71(9) . . ?
N4 C24 C23 111.20(8) . . ?
N7 C13 C14 121.72(9) . . ?
C16 C15 C14 121.26(9) . . ?
N3 C9 C10 111.10(9) . . ?
N5 C27 C28 122.45(10) . . ?
C19 C18 C17 121.28(9) . . ?
N8 C20 C17 122.12(10) . . ?
N1 C10 C9 113.72(9) . . ?
N2 C25 C26 113.87(9) . . ?
N1 C36 C35 114.13(8) . . ?
N7 C12 C11 111.67(9) . . ?
N6 C35 C36 111.18(9) . . ?
N5 C26 C25 111.65(9) . . ?
N2 C22 C21 115.03(9) . . ?
N8 C21 C22 111.30(10) . . ?

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_DIHO-cage@Tol_Py
_database_code_depnum_ccdc_archive 'CCDC 2361431'
loop_
_audit_author_name
_audit_author_address
'Lukman Olawale Alimi'
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2024-06-09 deposited with the CCDC.	2024-08-27 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         ?
_chemical_formula_sum            'C43 H50 N8 O6'
_chemical_formula_weight         774.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.5377(7)
_cell_length_b                   9.7771(5)
_cell_length_c                   30.4812(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.479(2)
_cell_angle_gamma                90
_cell_volume                     3979.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9722
_cell_measurement_theta_min      3.3932
_cell_measurement_theta_max      66.6038

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   0.976
_exptl_transmission_factor_max   0.985
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.714
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72942
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.940
_diffrn_reflns_theta_max         66.698
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7014
_reflns_number_gt                6607
_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       'SAINT V8.40B (?, 2016)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0404P)²+1.4427P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7014
_refine_ls_number_parameters     539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
O3 O 0.33437(6) 0.42842(9) 0.26666(3) 0.02837(19) Uani 1 1 d . . . . .
O6 O 0.12891(7) 0.24896(9) 0.35541(3) 0.0304(2) Uani 1 1 d . . . . .
O5 O 0.02000(7) 0.77045(9) 0.29488(3) 0.0304(2) Uani 1 1 d . . . . .
O4 O 0.48279(7) 0.51616(10) 0.44460(3) 0.0330(2) Uani 1 1 d . . . . .
O2 O 0.40724(7) 0.91981(10) 0.36053(3) 0.0348(2) Uani 1 1 d . . . . .
O1 O 0.09264(7) 0.79046(10) 0.44820(3) 0.0353(2) Uani 1 1 d . . . . .
N8 N 0.27575(7) 0.88010(10) 0.21021(3) 0.0249(2) Uani 1 1 d . . . . .
N4 N 0.21831(8) 0.33523(11) 0.51077(3) 0.0283(2) Uani 1 1 d . . . . .
N5 N 0.41818(7) 0.65830(11) 0.25038(3) 0.0271(2) Uani 1 1 d . . . . .
N7 N 0.09687(7) 0.70765(11) 0.22368(3) 0.0260(2) Uani 1 1 d . . . . .
N6 N 0.27644(8) 1.02401(10) 0.29826(3) 0.0285(2) Uani 1 1 d . . . . .
N3 N 0.06293(7) 0.31418(11) 0.42818(3) 0.0288(2) Uani 1 1 d . . . . .
N1 N 0.22337(8) 0.65133(11) 0.50478(3) 0.0302(2) Uani 1 1 d . . . . .
N2 N 0.39177(7) 0.29314(11) 0.46078(3) 0.0283(2) Uani 1 1 d . . . . .
C18 C 0.35263(9) 0.35721(12) 0.34181(4) 0.0256(3) Uani 1 1 d . . . . .
H18 H 0.314088 0.278051 0.332535 0.031 Uiso 1 1 calc R U . . .
C17 C 0.37204(8) 0.45073(12) 0.31022(4) 0.0245(2) Uani 1 1 d . . . . .
C35 C 0.12743(9) 0.73709(13) 0.18092(4) 0.0264(3) Uani 1 1 d . . . . .
H35A H 0.067940 0.735453 0.157193 0.032 Uiso 1 1 calc R U . . .
H35B H 0.174421 0.665518 0.174154 0.032 Uiso 1 1 calc R U . . .
C20 C 0.44740(9) 0.49280(13) 0.40078(4) 0.0265(3) Uani 1 1 d . . . . .
C33 C 0.10311(8) 0.37830(12) 0.34128(4) 0.0253(3) Uani 1 1 d . . . . .
C29 C 0.03589(9) 0.60377(13) 0.35213(4) 0.0262(3) Uani 1 1 d . . . . .
H29 H 0.008055 0.666891 0.370408 0.031 Uiso 1 1 calc R U . . .
C4 C 0.26916(9) 0.77824(13) 0.44366(4) 0.0275(3) Uani 1 1 d . . . . .
C21 C 0.46813(9) 0.58539(13) 0.36915(4) 0.0281(3) Uani 1 1 d . . . . .
H21 H 0.508913 0.662646 0.378313 0.034 Uiso 1 1 calc R U . . .
C36 C 0.17773(9) 0.87605(12) 0.18156(4) 0.0267(3) Uani 1 1 d . . . . .
H36A H 0.185979 0.900592 0.150860 0.032 Uiso 1 1 calc R U . . .
H36B H 0.133659 0.945472 0.191987 0.032 Uiso 1 1 calc R U . . .
C19 C 0.38837(9) 0.37661(12) 0.38693(4) 0.0252(3) Uani 1 1 d . . . . .
C28 C 0.06319(8) 0.47281(13) 0.36857(4) 0.0253(3) Uani 1 1 d . . . . .
C8 C 0.32948(9) 0.88841(13) 0.38184(4) 0.0279(3) Uani 1 1 d . . . . .
C10 C 0.20734(9) 0.99236(12) 0.32040(4) 0.0275(3) Uani 1 1 d . . . . .
H10 H 0.139600 1.011946 0.308279 0.033 Uiso 1 1 calc R U . . .
C14 C 0.44293(9) 0.76515(13) 0.22061(4) 0.0302(3) Uani 1 1 d . . . . .
H14A H 0.493806 0.730160 0.203542 0.036 Uiso 1 1 calc R U . . .
H14B H 0.472206 0.844278 0.238440 0.036 Uiso 1 1 calc R U . . .
C13 C 0.35119(9) 0.81175(13) 0.18848(4) 0.0276(3) Uani 1 1 d . . . . .
H13A H 0.372698 0.875264 0.166576 0.033 Uiso 1 1 calc R U . . .
H13B H 0.320122 0.731214 0.171975 0.033 Uiso 1 1 calc R U . . .
C24 C 0.31442(9) 0.26751(14) 0.52754(4) 0.0302(3) Uani 1 1 d . . . . .
H24A H 0.303858 0.200034 0.550542 0.036 Uiso 1 1 calc R U . . .
H24B H 0.362372 0.336904 0.541925 0.036 Uiso 1 1 calc R U . . .
C7 C 0.23031(9) 0.92668(12) 0.36395(4) 0.0267(3) Uani 1 1 d . . . . .
C3 C 0.29106(10) 0.69161(13) 0.48305(4) 0.0293(3) Uani 1 1 d . . . . .
H3A H 0.358336 0.664057 0.492935 0.035 Uiso 1 1 calc R U . . .
C30 C 0.04867(9) 0.64275(12) 0.30990(4) 0.0252(3) Uani 1 1 d . . . . .
C22 C 0.36133(9) 0.27894(13) 0.41920(4) 0.0265(3) Uani 1 1 d . . . . .
H22 H 0.320084 0.203044 0.408953 0.032 Uiso 1 1 calc R U . . .
C32 C 0.11683(9) 0.41785(13) 0.29925(4) 0.0260(3) Uani 1 1 d . . . . .
H32 H 0.143900 0.354369 0.280831 0.031 Uiso 1 1 calc R U . . .
C16 C 0.43033(8) 0.56757(12) 0.32405(4) 0.0254(3) Uani 1 1 d . . . . .
C15 C 0.45011(9) 0.67031(13) 0.29191(4) 0.0274(3) Uani 1 1 d . . . . .
H15 H 0.488137 0.748930 0.302305 0.033 Uiso 1 1 calc R U . . .
C27 C 0.04774(9) 0.43551(13) 0.41309(4) 0.0271(3) Uani 1 1 d . . . . .
H27 H 0.025672 0.503504 0.431532 0.032 Uiso 1 1 calc R U . . .
C38 C 0.21442(10) 0.55540(14) 0.08119(4) 0.0330(3) Uani 1 1 d . . . . .
H38 H 0.197355 0.613423 0.056086 0.040 Uiso 1 1 calc R U . . .
C6 C 0.15302(9) 0.89510(13) 0.38756(4) 0.0284(3) Uani 1 1 d . . . . .
H6A H 0.086801 0.924468 0.376313 0.034 Uiso 1 1 calc R U . . .
C12 C 0.30537(10) 1.02190(13) 0.22091(4) 0.0296(3) Uani 1 1 d . . . . .
H12A H 0.293723 1.076588 0.193205 0.036 Uiso 1 1 calc R U . . .
H12B H 0.378054 1.024289 0.232594 0.036 Uiso 1 1 calc R U . . .
C34 C 0.11538(9) 0.58848(13) 0.23994(4) 0.0254(3) Uani 1 1 d . . . . .
H34 H 0.145608 0.522960 0.223330 0.030 Uiso 1 1 calc R U . . .
C9 C 0.34711(9) 0.81514(13) 0.42109(4) 0.0294(3) Uani 1 1 d . . . . .
H9 H 0.413745 0.789211 0.433044 0.035 Uiso 1 1 calc R U . . .
C37 C 0.31451(10) 0.54151(13) 0.10077(4) 0.0310(3) Uani 1 1 d . . . . .
C5 C 0.17086(9) 0.82209(13) 0.42692(4) 0.0282(3) Uani 1 1 d . . . . .
C1 C 0.19541(10) 0.43523(14) 0.54350(4) 0.0328(3) Uani 1 1 d . . . . .
H1A H 0.208979 0.392940 0.573402 0.039 Uiso 1 1 calc R U . . .
H1B H 0.123063 0.457040 0.536979 0.039 Uiso 1 1 calc R U . . .
C25 C 0.13770(10) 0.23297(14) 0.50255(4) 0.0314(3) Uani 1 1 d . . . . .
H25A H 0.120003 0.204192 0.531414 0.038 Uiso 1 1 calc R U . . .
H25B H 0.162791 0.151438 0.488568 0.038 Uiso 1 1 calc R U . . .
C31 C 0.09171(8) 0.54938(12) 0.28322(4) 0.0248(3) Uani 1 1 d . . . . .
C42 C 0.33709(11) 0.45724(13) 0.13771(5) 0.0345(3) Uani 1 1 d . . . . .
H42 H 0.404823 0.446902 0.151609 0.041 Uiso 1 1 calc R U . . .
C23 C 0.36040(10) 0.19483(13) 0.49157(4) 0.0307(3) Uani 1 1 d . . . . .
H23A H 0.418923 0.140487 0.505532 0.037 Uiso 1 1 calc R U . . .
H23B H 0.310682 0.131259 0.475093 0.037 Uiso 1 1 calc R U . . .
C11 C 0.24940(10) 1.08823(13) 0.25483(4) 0.0310(3) Uani 1 1 d . . . . .
H11A H 0.265827 1.186898 0.257209 0.037 Uiso 1 1 calc R U . . .
H11B H 0.176359 1.079243 0.244708 0.037 Uiso 1 1 calc R U . . .
C26 C 0.04393(9) 0.28458(14) 0.47285(4) 0.0316(3) Uani 1 1 d . . . . .
H26A H -0.009445 0.214670 0.471259 0.038 Uiso 1 1 calc R U . . .
H26B H 0.020087 0.368584 0.485933 0.038 Uiso 1 1 calc R U . . .
C43 C 0.39692(11) 0.61461(15) 0.08236(5) 0.0403(3) Uani 1 1 d . . . . .
H43A H 0.402013 0.708962 0.093355 0.060 Uiso 1 1 calc R U . . .
H43B H 0.381656 0.615061 0.049797 0.060 Uiso 1 1 calc R U . . .
H43C H 0.460625 0.567288 0.091972 0.060 Uiso 1 1 calc R U . . .
C2 C 0.25466(10) 0.56825(14) 0.54453(4) 0.0331(3) Uani 1 1 d . . . . .
H2A H 0.245399 0.621562 0.571167 0.040 Uiso 1 1 calc R U . . .
H2B H 0.326806 0.546646 0.546979 0.040 Uiso 1 1 calc R U . . .
C41 C 0.26233(12) 0.38795(14) 0.15460(5) 0.0392(3) Uani 1 1 d . . . . .
H41 H 0.279044 0.330943 0.179978 0.047 Uiso 1 1 calc R U . . .
C39 C 0.13953(11) 0.48572(15) 0.09786(5) 0.0370(3) Uani 1 1 d . . . . .
H39 H 0.071719 0.495732 0.084031 0.044 Uiso 1 1 calc R U . . .
C40 C 0.16323(11) 0.40165(14) 0.13456(5) 0.0397(3) Uani 1 1 d . . . . .
H40 H 0.111955 0.353620 0.145961 0.048 Uiso 1 1 calc R U . . .
H5 H 0.0374(14) 0.7769(19) 0.2669(6) 0.056(5) Uiso 1 1 d . . . . .
H6 H 0.1096(14) 0.242(2) 0.3848(6) 0.061(5) Uiso 1 1 d . . . . .
H1 H 0.1231(15) 0.734(2) 0.4732(7) 0.066(6) Uiso 1 1 d . . . . .
H2 H 0.3758(14) 0.963(2) 0.3326(7) 0.062(5) Uiso 1 1 d . . . . .
H4 H 0.4569(15) 0.446(2) 0.4596(6) 0.062(5) Uiso 1 1 d . . . . .
H3 H 0.3552(14) 0.500(2) 0.2513(6) 0.055(5) 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
O3 C17 1.3591(15) . ?
O3 H3 0.91(2) . ?
O6 C33 1.3628(15) . ?
O6 H6 0.975(19) . ?
O5 C30 1.3641(15) . ?
O5 H5 0.923(19) . ?
O4 C20 1.3619(15) . ?
O4 H4 0.92(2) . ?
O2 C8 1.3600(15) . ?
O2 H2 0.98(2) . ?
O1 C5 1.3652(15) . ?
O1 H1 0.98(2) . ?
N8 C36 1.4640(16) . ?
N8 C12 1.4651(15) . ?
N8 C13 1.4666(15) . ?
N4 C1 1.4661(17) . ?
N4 C25 1.4707(17) . ?
N4 C24 1.4744(16) . ?
N5 C15 1.2740(16) . ?
N5 C14 1.4584(16) . ?
N7 C34 1.2748(16) . ?
N7 C35 1.4596(15) . ?
N6 C10 1.2784(16) . ?
N6 C11 1.4565(16) . ?
N3 C27 1.2767(17) . ?
N3 C26 1.4556(16) . ?
N1 C3 1.2781(17) . ?
N1 C2 1.4622(17) . ?
N2 C22 1.2743(16) . ?
N2 C23 1.4547(16) . ?
C18 C17 1.3841(18) . ?
C18 C19 1.3936(17) . ?
C18 H18 0.9500 . ?
C17 C16 1.4128(17) . ?
C35 C36 1.5184(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C20 C21 1.3846(18) . ?
C20 C19 1.4130(17) . ?
C33 C32 1.3797(17) . ?
C33 C28 1.4091(17) . ?
C29 C30 1.3802(17) . ?
C29 C28 1.4022(17) . ?
C29 H29 0.9500 . ?
C4 C9 1.3985(18) . ?
C4 C5 1.4111(18) . ?
C4 C3 1.4593(18) . ?
C21 C16 1.3965(17) . ?
C21 H21 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C19 C22 1.4602(17) . ?
C28 C27 1.4533(17) . ?
C8 C9 1.3812(18) . ?
C8 C7 1.4137(18) . ?
C10 C7 1.4613(18) . ?
C10 H10 0.9500 . ?
C14 C13 1.5195(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C24 C23 1.5230(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C7 C6 1.3986(18) . ?
C3 H3A 0.9500 . ?
C30 C31 1.4110(17) . ?
C22 H22 0.9500 . ?
C32 C31 1.3977(17) . ?
C32 H32 0.9500 . ?
C16 C15 1.4584(18) . ?
C15 H15 0.9500 . ?
C27 H27 0.9500 . ?
C38 C39 1.386(2) . ?
C38 C37 1.3943(19) . ?
C38 H38 0.9500 . ?
C6 C5 1.3825(18) . ?
C6 H6A 0.9500 . ?
C12 C11 1.5237(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C34 C31 1.4587(17) . ?
C34 H34 0.9500 . ?
C9 H9 0.9500 . ?
C37 C42 1.3879(19) . ?
C37 C43 1.5089(19) . ?
C1 C2 1.5256(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C25 C26 1.5190(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C42 C41 1.386(2) . ?
C42 H42 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C41 C40 1.386(2) . ?
C41 H41 0.9500 . ?
C39 C40 1.383(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

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
C17 O3 H3 106.2(12) . . ?
C33 O6 H6 105.3(12) . . ?
C30 O5 H5 105.7(12) . . ?
C20 O4 H4 105.1(12) . . ?
C8 O2 H2 104.6(11) . . ?
C5 O1 H1 103.8(12) . . ?
C36 N8 C12 110.27(10) . . ?
C36 N8 C13 110.39(9) . . ?
C12 N8 C13 110.27(9) . . ?
C1 N4 C25 109.58(10) . . ?
C1 N4 C24 109.69(10) . . ?
C25 N4 C24 109.97(10) . . ?
C15 N5 C14 118.49(11) . . ?
C34 N7 C35 117.46(10) . . ?
C10 N6 C11 119.21(11) . . ?
C27 N3 C26 118.62(11) . . ?
C3 N1 C2 117.78(11) . . ?
C22 N2 C23 119.26(11) . . ?
C17 C18 C19 121.45(11) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
O3 C17 C18 119.33(11) . . ?
O3 C17 C16 121.50(11) . . ?
C18 C17 C16 119.16(11) . . ?
N7 C35 C36 110.95(10) . . ?
N7 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
N7 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
O4 C20 C21 119.63(11) . . ?
O4 C20 C19 121.22(11) . . ?
C21 C20 C19 119.15(11) . . ?
O6 C33 C32 119.13(11) . . ?
O6 C33 C28 121.69(11) . . ?
C32 C33 C28 119.19(11) . . ?
C30 C29 C28 121.28(11) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C9 C4 C5 119.13(12) . . ?
C9 C4 C3 119.13(11) . . ?
C5 C4 C3 121.70(11) . . ?
C20 C21 C16 121.36(11) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
N8 C36 C35 113.10(10) . . ?
N8 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
N8 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C18 C19 C20 119.46(11) . . ?
C18 C19 C22 119.40(11) . . ?
C20 C19 C22 121.11(11) . . ?
C29 C28 C33 119.47(11) . . ?
C29 C28 C27 119.53(11) . . ?
C33 C28 C27 120.98(11) . . ?
O2 C8 C9 119.59(11) . . ?
O2 C8 C7 121.11(11) . . ?
C9 C8 C7 119.28(11) . . ?
N6 C10 C7 121.41(12) . . ?
N6 C10 H10 119.3 . . ?
C7 C10 H10 119.3 . . ?
N5 C14 C13 111.63(10) . . ?
N5 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N5 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N8 C13 C14 113.67(10) . . ?
N8 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N8 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N4 C24 C23 113.69(10) . . ?
N4 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
N4 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C6 C7 C8 119.11(11) . . ?
C6 C7 C10 119.95(11) . . ?
C8 C7 C10 120.88(11) . . ?
N1 C3 C4 122.65(12) . . ?
N1 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
O5 C30 C29 119.56(11) . . ?
O5 C30 C31 121.36(11) . . ?
C29 C30 C31 119.08(11) . . ?
N2 C22 C19 121.53(11) . . ?
N2 C22 H22 119.2 . . ?
C19 C22 H22 119.2 . . ?
C33 C32 C31 121.35(11) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C21 C16 C17 119.39(11) . . ?
C21 C16 C15 119.82(11) . . ?
C17 C16 C15 120.79(11) . . ?
N5 C15 C16 122.29(11) . . ?
N5 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
N3 C27 C28 122.02(12) . . ?
N3 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C39 C38 C37 120.88(13) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C5 C6 C7 121.46(12) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
N8 C12 C11 113.92(10) . . ?
N8 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
N8 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N7 C34 C31 122.20(11) . . ?
N7 C34 H34 118.9 . . ?
C31 C34 H34 118.9 . . ?
C8 C9 C4 121.54(12) . . ?
C8 C9 H9 119.2 . . ?
C4 C9 H9 119.2 . . ?
C42 C37 C38 118.28(12) . . ?
C42 C37 C43 120.35(12) . . ?
C38 C37 C43 121.37(12) . . ?
O1 C5 C6 119.40(11) . . ?
O1 C5 C4 121.23(11) . . ?
C6 C5 C4 119.35(11) . . ?
N4 C1 C2 114.40(10) . . ?
N4 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
N4 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
N4 C25 C26 113.55(11) . . ?
N4 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N4 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C32 C31 C30 119.57(11) . . ?
C32 C31 C34 118.71(11) . . ?
C30 C31 C34 121.66(11) . . ?
C41 C42 C37 120.99(13) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
N2 C23 C24 110.70(11) . . ?
N2 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N6 C11 C12 110.77(10) . . ?
N6 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N3 C26 C25 111.37(10) . . ?
N3 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
N3 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 C2 C1 112.15(11) . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C42 C41 C40 120.14(13) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C39 C38 120.17(13) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.52(13) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?

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
C19 C18 C17 O3 -179.05(10) . . . . ?
C19 C18 C17 C16 0.72(17) . . . . ?
C34 N7 C35 C36 -135.28(11) . . . . ?
O4 C20 C21 C16 -177.77(11) . . . . ?
C19 C20 C21 C16 1.25(18) . . . . ?
C12 N8 C36 C35 -161.74(10) . . . . ?
C13 N8 C36 C35 76.17(12) . . . . ?
N7 C35 C36 N8 69.20(13) . . . . ?
C17 C18 C19 C20 -1.26(17) . . . . ?
C17 C18 C19 C22 176.67(11) . . . . ?
O4 C20 C19 C18 179.27(11) . . . . ?
C21 C20 C19 C18 0.27(17) . . . . ?
O4 C20 C19 C22 1.38(17) . . . . ?
C21 C20 C19 C22 -177.62(11) . . . . ?
C30 C29 C28 C33 -0.94(18) . . . . ?
C30 C29 C28 C27 -179.52(11) . . . . ?
O6 C33 C28 C29 -178.68(10) . . . . ?
C32 C33 C28 C29 1.59(17) . . . . ?
O6 C33 C28 C27 -0.12(17) . . . . ?
C32 C33 C28 C27 -179.85(11) . . . . ?
C11 N6 C10 C7 179.46(10) . . . . ?
C15 N5 C14 C13 -131.81(12) . . . . ?
C36 N8 C13 C14 -158.89(10) . . . . ?
C12 N8 C13 C14 79.02(12) . . . . ?
N5 C14 C13 N8 65.65(14) . . . . ?
C1 N4 C24 C23 -162.67(11) . . . . ?
C25 N4 C24 C23 76.75(13) . . . . ?
O2 C8 C7 C6 -178.47(11) . . . . ?
C9 C8 C7 C6 3.06(18) . . . . ?
O2 C8 C7 C10 4.52(18) . . . . ?
C9 C8 C7 C10 -173.96(11) . . . . ?
N6 C10 C7 C6 179.12(11) . . . . ?
N6 C10 C7 C8 -3.89(18) . . . . ?
C2 N1 C3 C4 -178.17(11) . . . . ?
C9 C4 C3 N1 -178.43(12) . . . . ?
C5 C4 C3 N1 -0.51(19) . . . . ?
C28 C29 C30 O5 179.16(11) . . . . ?
C28 C29 C30 C31 -1.13(18) . . . . ?
C23 N2 C22 C19 178.37(10) . . . . ?
C18 C19 C22 N2 -179.54(11) . . . . ?
C20 C19 C22 N2 -1.65(18) . . . . ?
O6 C33 C32 C31 -179.91(10) . . . . ?
C28 C33 C32 C31 -0.17(18) . . . . ?
C20 C21 C16 C17 -1.79(18) . . . . ?
C20 C21 C16 C15 177.32(11) . . . . ?
O3 C17 C16 C21 -179.44(10) . . . . ?
C18 C17 C16 C21 0.79(17) . . . . ?
O3 C17 C16 C15 1.46(17) . . . . ?
C18 C17 C16 C15 -178.31(11) . . . . ?
C14 N5 C15 C16 -179.06(11) . . . . ?
C21 C16 C15 N5 179.32(11) . . . . ?
C17 C16 C15 N5 -1.58(18) . . . . ?
C26 N3 C27 C28 -178.88(11) . . . . ?
C29 C28 C27 N3 173.67(11) . . . . ?
C33 C28 C27 N3 -4.89(18) . . . . ?
C8 C7 C6 C5 -2.94(18) . . . . ?
C10 C7 C6 C5 174.10(11) . . . . ?
C36 N8 C12 C11 74.62(13) . . . . ?
C13 N8 C12 C11 -163.22(10) . . . . ?
C35 N7 C34 C31 177.59(10) . . . . ?
O2 C8 C9 C4 -178.70(11) . . . . ?
C7 C8 C9 C4 -0.20(19) . . . . ?
C5 C4 C9 C8 -2.81(19) . . . . ?
C3 C4 C9 C8 175.17(12) . . . . ?
C39 C38 C37 C42 -0.70(19) . . . . ?
C39 C38 C37 C43 178.74(13) . . . . ?
C7 C6 C5 O1 -178.25(11) . . . . ?
C7 C6 C5 C4 -0.07(19) . . . . ?
C9 C4 C5 O1 -178.93(11) . . . . ?
C3 C4 C5 O1 3.14(18) . . . . ?
C9 C4 C5 C6 2.93(18) . . . . ?
C3 C4 C5 C6 -174.99(11) . . . . ?
C25 N4 C1 C2 -162.30(11) . . . . ?
C24 N4 C1 C2 76.89(13) . . . . ?
C1 N4 C25 C26 76.65(13) . . . . ?
C24 N4 C25 C26 -162.71(11) . . . . ?
C33 C32 C31 C30 -1.91(18) . . . . ?
C33 C32 C31 C34 175.16(11) . . . . ?
O5 C30 C31 C32 -177.76(10) . . . . ?
C29 C30 C31 C32 2.54(17) . . . . ?
O5 C30 C31 C34 5.26(17) . . . . ?
C29 C30 C31 C34 -174.44(11) . . . . ?
N7 C34 C31 C32 -178.31(11) . . . . ?
N7 C34 C31 C30 -1.30(18) . . . . ?
C38 C37 C42 C41 0.36(19) . . . . ?
C43 C37 C42 C41 -179.09(13) . . . . ?
C22 N2 C23 C24 -126.97(12) . . . . ?
N4 C24 C23 N2 67.51(14) . . . . ?
C10 N6 C11 C12 -134.40(12) . . . . ?
N8 C12 C11 N6 67.24(14) . . . . ?
C27 N3 C26 C25 -120.76(13) . . . . ?
N4 C25 C26 N3 64.92(15) . . . . ?
C3 N1 C2 C1 -127.22(12) . . . . ?
N4 C1 C2 N1 70.30(14) . . . . ?
C37 C42 C41 C40 0.2(2) . . . . ?
C37 C38 C39 C40 0.4(2) . . . . ?
C38 C39 C40 C41 0.2(2) . . . . ?
C42 C41 C40 C39 -0.5(2) . . . . ?

_refine_diff_density_max         0.193
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.035



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DIHO-cage@DCM
_database_code_depnum_ccdc_archive 'CCDC 2361428'
loop_
_audit_author_name
_audit_author_address
'Lukman Olawale Alimi'
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2024-06-09 deposited with the CCDC.	2024-08-27 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         'C36 H42 N8 O6, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H46 Cl4 N8 O6'
_chemical_formula_weight         852.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.3524(5)
_cell_length_b                   14.3350(4)
_cell_length_c                   18.8597(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.765(2)
_cell_angle_gamma                90
_cell_volume                     4046.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      4.008
_cell_measurement_theta_max      68.088

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   0.976
_exptl_transmission_factor_max   0.985
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.125
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82129
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.953
_diffrn_reflns_theta_max         68.275
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7412
_reflns_number_gt                5864
_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 2018/2 (Sheldrick, 2018)'
_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)+(0.0776P)²+5.1183P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7412
_refine_ls_number_parameters     529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Cl1 Cl 0.68201(6) 0.22496(6) 0.66026(5) 0.0432(2) Uani 1 1 d . . . . .
Cl2 Cl 0.69529(6) 0.12120(8) 0.53299(5) 0.0555(3) Uani 1 1 d . . . . .
Cl3 Cl -0.18474(6) 0.18559(8) 0.34816(5) 0.0589(3) Uani 1 1 d . . . . .
Cl4 Cl -0.15308(7) 0.04773(6) 0.46950(5) 0.0545(3) Uani 1 1 d . . . . .
O6 O 0.19308(13) 0.34491(13) 0.68150(11) 0.0229(4) Uani 1 1 d . . . . .
O3 O 0.07069(13) 0.17834(14) 0.46631(12) 0.0262(4) Uani 1 1 d . . . . .
O4 O 0.43873(13) 0.17090(15) 0.56299(12) 0.0259(4) Uani 1 1 d . . . . .
O2 O 0.30852(14) 0.31134(13) 0.34038(11) 0.0243(4) Uani 1 1 d . . . . .
O1 O 0.39455(13) 0.59805(13) 0.55465(11) 0.0250(4) Uani 1 1 d . . . . .
O5 O 0.10325(13) 0.58186(14) 0.42984(12) 0.0264(4) Uani 1 1 d . . . . .
N7 N -0.02021(14) 0.46047(15) 0.35232(12) 0.0205(5) Uani 1 1 d . . . . .
N2 N 0.51907(14) 0.48894(15) 0.64892(12) 0.0209(5) Uani 1 1 d . . . . .
N1 N 0.51108(14) 0.39125(14) 0.78964(12) 0.0182(4) Uani 1 1 d . . . . .
N6 N 0.32438(14) 0.45787(15) 0.75505(12) 0.0206(5) Uani 1 1 d . . . . .
N5 N 0.44872(14) 0.20698(14) 0.70137(12) 0.0199(4) Uani 1 1 d . . . . .
N4 N 0.06043(14) 0.16948(15) 0.32560(12) 0.0210(5) Uani 1 1 d . . . . .
N8 N -0.00854(14) 0.34094(14) 0.22331(12) 0.0182(4) Uani 1 1 d . . . . .
N3 N 0.17456(14) 0.41417(16) 0.25176(12) 0.0223(5) Uani 1 1 d . . . . .
C7 C 0.27631(17) 0.46393(18) 0.37766(15) 0.0201(5) Uani 1 1 d . . . . .
C28 C 0.22319(17) 0.48460(18) 0.62366(14) 0.0199(5) Uani 1 1 d . . . . .
C4 C 0.42198(17) 0.44168(18) 0.52032(14) 0.0204(5) Uani 1 1 d . . . . .
C16 C 0.20055(17) 0.16694(17) 0.43558(15) 0.0202(5) Uani 1 1 d . . . . .
C33 C 0.17272(17) 0.40334(18) 0.61931(14) 0.0194(5) Uani 1 1 d . . . . .
C19 C 0.30893(17) 0.18774(17) 0.59296(14) 0.0195(5) Uani 1 1 d . . . . .
C34 C 0.00323(17) 0.41184(18) 0.41415(15) 0.0205(5) Uani 1 1 d . . . . .
H34 H -0.028894 0.356369 0.413397 0.025 Uiso 1 1 calc R U . . .
C32 C 0.10119(16) 0.38161(18) 0.55076(14) 0.0196(5) Uani 1 1 d . . . . .
H32 H 0.067590 0.326662 0.548082 0.023 Uiso 1 1 calc R U . . .
C36 C -0.07293(17) 0.41640(18) 0.21394(14) 0.0199(5) Uani 1 1 d . . . . .
H36A H -0.128285 0.403155 0.167685 0.024 Uiso 1 1 calc R U . . .
H36B H -0.047745 0.475496 0.204343 0.024 Uiso 1 1 calc R U . . .
C17 C 0.16124(17) 0.17697(17) 0.48928(15) 0.0211(5) Uani 1 1 d . . . . .
C30 C 0.12601(17) 0.52216(18) 0.49080(15) 0.0204(5) Uani 1 1 d . . . . .
C31 C 0.07743(16) 0.43845(18) 0.48574(14) 0.0193(5) Uani 1 1 d . . . . .
C21 C 0.29368(17) 0.16356(18) 0.46192(15) 0.0218(5) Uani 1 1 d . . . . .
H21 H 0.319888 0.154404 0.425730 0.026 Uiso 1 1 calc R U . . .
C18 C 0.21602(17) 0.18794(18) 0.56697(15) 0.0214(5) Uani 1 1 d . . . . .
H18 H 0.189854 0.195769 0.603332 0.026 Uiso 1 1 calc R U . . .
C27 C 0.30057(16) 0.50794(18) 0.69402(15) 0.0207(5) Uani 1 1 d . . . . .
H27 H 0.334351 0.562050 0.694534 0.025 Uiso 1 1 calc R U . . .
C6 C 0.30032(17) 0.53529(18) 0.43277(15) 0.0216(5) Uani 1 1 d . . . . .
H6 H 0.266305 0.591226 0.421784 0.026 Uiso 1 1 calc R U . . .
C5 C 0.37270(17) 0.52588(18) 0.50299(15) 0.0204(5) Uani 1 1 d . . . . .
C8 C 0.32767(17) 0.38142(18) 0.39339(15) 0.0205(5) Uani 1 1 d . . . . .
C15 C 0.14543(17) 0.16438(18) 0.35220(15) 0.0214(5) Uani 1 1 d . . . . .
H15 H 0.173616 0.158805 0.317119 0.026 Uiso 1 1 calc R U . . .
C10 C 0.19847(17) 0.47604(18) 0.30509(15) 0.0211(5) Uani 1 1 d . . . . .
H10 H 0.164351 0.531685 0.297112 0.025 Uiso 1 1 calc R U . . .
C3 C 0.49672(17) 0.42764(18) 0.59524(15) 0.0211(5) Uani 1 1 d . . . . .
H3 H 0.529703 0.371111 0.604291 0.025 Uiso 1 1 calc R U . . .
C20 C 0.34829(17) 0.17333(18) 0.53976(15) 0.0210(5) Uani 1 1 d . . . . .
C22 C 0.36373(17) 0.20359(17) 0.67501(15) 0.0204(5) Uani 1 1 d . . . . .
H22 H 0.335271 0.211597 0.709677 0.025 Uiso 1 1 calc R U . . .
C13 C -0.05361(17) 0.25058(18) 0.21425(15) 0.0213(5) Uani 1 1 d . . . . .
H13A H -0.093063 0.241576 0.158891 0.026 Uiso 1 1 calc R U . . .
H13B H -0.091884 0.251753 0.243688 0.026 Uiso 1 1 calc R U . . .
C23 C 0.49865(17) 0.21690(18) 0.78516(14) 0.0216(5) Uani 1 1 d . . . . .
H23A H 0.535188 0.160237 0.805669 0.026 Uiso 1 1 calc R U . . .
H23B H 0.455994 0.222194 0.810175 0.026 Uiso 1 1 calc R U . . .
C35 C -0.09694(17) 0.42964(19) 0.28356(14) 0.0222(5) Uani 1 1 d . . . . .
H35A H -0.145356 0.476408 0.270600 0.027 Uiso 1 1 calc R U . . .
H35B H -0.119517 0.369957 0.295074 0.027 Uiso 1 1 calc R U . . .
C1 C 0.57137(17) 0.46773(18) 0.79085(14) 0.0213(5) Uani 1 1 d . . . . .
H1A H 0.626839 0.462325 0.838541 0.026 Uiso 1 1 calc R U . . .
H1B H 0.542634 0.527658 0.793484 0.026 Uiso 1 1 calc R U . . .
C26 C 0.40243(17) 0.48565(19) 0.82343(15) 0.0219(5) Uani 1 1 d . . . . .
H26A H 0.384360 0.498274 0.866693 0.026 Uiso 1 1 calc R U . . .
H26B H 0.427663 0.543824 0.812254 0.026 Uiso 1 1 calc R U . . .
C2 C 0.59631(17) 0.47029(19) 0.72117(15) 0.0221(5) Uani 1 1 d . . . . .
H2A H 0.641854 0.519338 0.729344 0.027 Uiso 1 1 calc R U . . .
H2B H 0.623017 0.409690 0.716916 0.027 Uiso 1 1 calc R U . . .
C24 C 0.55948(17) 0.30201(18) 0.80601(15) 0.0208(5) Uani 1 1 d . . . . .
H24A H 0.599014 0.299346 0.861856 0.025 Uiso 1 1 calc R U . . .
H24B H 0.597842 0.299551 0.776690 0.025 Uiso 1 1 calc R U . . .
C29 C 0.19796(17) 0.54343(18) 0.55906(15) 0.0213(5) Uani 1 1 d . . . . .
H29 H 0.230882 0.599010 0.562170 0.026 Uiso 1 1 calc R U . . .
C9 C 0.39904(17) 0.37141(18) 0.46438(15) 0.0214(5) Uani 1 1 d . . . . .
H9 H 0.433148 0.315533 0.475280 0.026 Uiso 1 1 calc R U . . .
C11 C 0.09560(17) 0.43062(19) 0.18084(14) 0.0228(5) Uani 1 1 d . . . . .
H11A H 0.113462 0.436952 0.136765 0.027 Uiso 1 1 calc R U . . .
H11B H 0.066769 0.489640 0.185592 0.027 Uiso 1 1 calc R U . . .
C12 C 0.02941(17) 0.35068(19) 0.16519(14) 0.0217(5) Uani 1 1 d . . . . .
H12A H -0.019978 0.360289 0.113784 0.026 Uiso 1 1 calc R U . . .
H12B H 0.059823 0.291723 0.162978 0.026 Uiso 1 1 calc R U . . .
C14 C 0.00984(17) 0.16782(18) 0.24163(14) 0.0215(5) Uani 1 1 d . . . . .
H14A H -0.024881 0.109144 0.226708 0.026 Uiso 1 1 calc R U . . .
H14B H 0.051851 0.169151 0.215779 0.026 Uiso 1 1 calc R U . . .
C25 C 0.47367(17) 0.40910(18) 0.84728(14) 0.0215(5) Uani 1 1 d . . . . .
H25A H 0.522788 0.427092 0.896836 0.026 Uiso 1 1 calc R U . . .
H25B H 0.447076 0.350631 0.856307 0.026 Uiso 1 1 calc R U . . .
C37 C 0.6322(2) 0.2016(2) 0.55841(19) 0.0380(7) Uani 1 1 d . . . . .
H37A H 0.571035 0.176893 0.544042 0.046 Uiso 1 1 calc R U . . .
H37B H 0.627585 0.260369 0.529453 0.046 Uiso 1 1 calc R U . . .
C38 C -0.1386(2) 0.1644(3) 0.44979(19) 0.0418(8) Uani 1 1 d . . . . .
H38A H -0.074052 0.179570 0.471884 0.050 Uiso 1 1 calc R U . . .
H38B H -0.168037 0.205396 0.474694 0.050 Uiso 1 1 calc R U . . .
H2 H 0.437(3) 0.580(3) 0.591(2) 0.046(11) Uiso 1 1 d . . . . .
H1 H 0.266(2) 0.326(2) 0.309(2) 0.030(10) Uiso 1 1 d . . . . .
H4 H 0.232(2) 0.366(2) 0.710(2) 0.029(10) Uiso 1 1 d . . . . .
H5 H 0.459(3) 0.181(3) 0.603(2) 0.046(13) Uiso 1 1 d . . . . .
H8 H 0.053(3) 0.174(3) 0.425(3) 0.062(15) Uiso 1 1 d . . . . .
H7 H 0.066(3) 0.558(3) 0.395(2) 0.039(11) 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
Cl1 C37 1.790(3) . ?
Cl2 C37 1.739(3) . ?
Cl3 C38 1.780(3) . ?
Cl4 C38 1.750(4) . ?
O6 C33 1.369(3) . ?
O3 C17 1.365(3) . ?
O4 C20 1.363(3) . ?
O2 C8 1.362(3) . ?
O1 C5 1.366(3) . ?
O5 C30 1.359(3) . ?
N7 C34 1.278(3) . ?
N7 C35 1.463(3) . ?
N2 C3 1.278(3) . ?
N2 C2 1.462(3) . ?
N1 C1 1.468(3) . ?
N1 C25 1.469(3) . ?
N1 C24 1.470(3) . ?
N6 C27 1.277(3) . ?
N6 C26 1.457(3) . ?
N5 C22 1.274(3) . ?
N5 C23 1.464(3) . ?
N4 C15 1.276(3) . ?
N4 C14 1.462(3) . ?
N8 C13 1.466(3) . ?
N8 C12 1.468(3) . ?
N8 C36 1.470(3) . ?
N3 C10 1.278(3) . ?
N3 C11 1.456(3) . ?
C7 C6 1.397(4) . ?
C7 C8 1.411(4) . ?
C7 C10 1.456(4) . ?
C28 C29 1.400(4) . ?
C28 C33 1.411(4) . ?
C28 C27 1.456(4) . ?
C4 C9 1.396(4) . ?
C4 C5 1.414(4) . ?
C4 C3 1.463(4) . ?
C16 C21 1.399(4) . ?
C16 C17 1.409(4) . ?
C16 C15 1.464(4) . ?
C33 C32 1.385(4) . ?
C19 C18 1.396(4) . ?
C19 C20 1.409(4) . ?
C19 C22 1.460(3) . ?
C34 C31 1.456(3) . ?
C32 C31 1.391(4) . ?
C36 C35 1.526(3) . ?
C17 C18 1.384(4) . ?
C30 C29 1.383(4) . ?
C30 C31 1.421(4) . ?
C21 C20 1.384(4) . ?
C6 C5 1.382(4) . ?
C8 C9 1.384(4) . ?
C13 C14 1.523(4) . ?
C23 C24 1.522(4) . ?
C1 C2 1.525(3) . ?
C26 C25 1.530(4) . ?
C11 C12 1.521(4) . ?

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
C34 N7 C35 118.6(2) . . ?
C3 N2 C2 118.5(2) . . ?
C1 N1 C25 109.6(2) . . ?
C1 N1 C24 110.19(19) . . ?
C25 N1 C24 110.22(19) . . ?
C27 N6 C26 119.0(2) . . ?
C22 N5 C23 118.1(2) . . ?
C15 N4 C14 118.4(2) . . ?
C13 N8 C12 109.94(19) . . ?
C13 N8 C36 109.52(19) . . ?
C12 N8 C36 109.77(19) . . ?
C10 N3 C11 119.2(2) . . ?
C6 C7 C8 119.5(2) . . ?
C6 C7 C10 119.3(2) . . ?
C8 C7 C10 121.2(2) . . ?
C29 C28 C33 119.1(2) . . ?
C29 C28 C27 119.8(2) . . ?
C33 C28 C27 121.1(2) . . ?
C9 C4 C5 119.1(2) . . ?
C9 C4 C3 119.7(2) . . ?
C5 C4 C3 121.1(2) . . ?
C21 C16 C17 119.7(2) . . ?
C21 C16 C15 119.4(2) . . ?
C17 C16 C15 120.8(2) . . ?
O6 C33 C32 119.0(2) . . ?
O6 C33 C28 121.4(2) . . ?
C32 C33 C28 119.6(2) . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 C22 119.2(2) . . ?
C20 C19 C22 121.1(2) . . ?
N7 C34 C31 122.3(2) . . ?
C33 C32 C31 121.5(2) . . ?
N8 C36 C35 114.1(2) . . ?
O3 C17 C18 119.4(2) . . ?
O3 C17 C16 121.6(2) . . ?
C18 C17 C16 119.0(2) . . ?
O5 C30 C29 119.2(2) . . ?
O5 C30 C31 121.3(2) . . ?
C29 C30 C31 119.4(2) . . ?
C32 C31 C30 119.0(2) . . ?
C32 C31 C34 119.8(2) . . ?
C30 C31 C34 121.2(2) . . ?
C20 C21 C16 121.2(2) . . ?
C17 C18 C19 121.3(2) . . ?
N6 C27 C28 122.0(2) . . ?
C5 C6 C7 121.1(2) . . ?
O1 C5 C6 119.1(2) . . ?
O1 C5 C4 121.4(2) . . ?
C6 C5 C4 119.5(2) . . ?
O2 C8 C9 119.2(2) . . ?
O2 C8 C7 121.5(2) . . ?
C9 C8 C7 119.2(2) . . ?
N4 C15 C16 121.5(2) . . ?
N3 C10 C7 122.1(2) . . ?
N2 C3 C4 122.1(2) . . ?
O4 C20 C21 119.4(2) . . ?
O4 C20 C19 121.5(2) . . ?
C21 C20 C19 119.1(2) . . ?
N5 C22 C19 121.8(2) . . ?
N8 C13 C14 114.0(2) . . ?
N5 C23 C24 112.3(2) . . ?
N7 C35 C36 112.0(2) . . ?
N1 C1 C2 114.6(2) . . ?
N6 C26 C25 110.8(2) . . ?
N2 C2 C1 112.1(2) . . ?
N1 C24 C23 113.8(2) . . ?
C30 C29 C28 121.2(2) . . ?
C8 C9 C4 121.4(2) . . ?
N3 C11 C12 110.8(2) . . ?
N8 C12 C11 114.1(2) . . ?
N4 C14 C13 111.4(2) . . ?
N1 C25 C26 113.7(2) . . ?
Cl2 C37 Cl1 110.83(17) . . ?
Cl4 C38 Cl3 110.90(19) . . ?

_refine_diff_density_max         0.958
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.069



