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

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

data_o1_a
_database_code_depnum_ccdc_archive 'CCDC 2221607'
loop_
_audit_author_name
_audit_author_address
'Amar Ballabh'
;The Maharaja Sayajirao University of Baroda
India
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-07-25
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
BAMAR.CHEM@GMAIL.COM
VARSHABHARDWAJ16@GMAIL.COM
_chemical_name_common            ?
_chemical_name_systematic        N-cyclohexyl-3,3-dimethylbutanamide
_chemical_formula_moiety         '0.157(C12 H23 N O)'
_chemical_formula_sum            'C1.88 H3.61 N0.16 O0.16'
_chemical_formula_weight         30.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   23.20(3)
_cell_length_b                   10.861(13)
_cell_length_c                   10.066(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.07(4)
_cell_angle_gamma                90
_cell_volume                     2537(6)
_cell_formula_units_Z            51
_cell_measurement_reflns_used    15253
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      25.245
_cell_measurement_theta_min      2.070
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91788
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction)'
_exptl_absorpt_special_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_preparation       'ACID CHLORIDE REACTED WITH AMINE'
_exptl_crystal_recrystallization_method 
'SOLUTION CRYSTALLIAZATION AT LOW TEMPERATURE'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2183
_diffrn_reflns_av_unetI/netI     0.2623
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14766
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_min         2.070
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Mo
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1222
_reflns_number_total             4452
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2741
_refine_ls_R_factor_gt           0.0927
_refine_ls_restrained_S_all      0.867
_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)+(0.1345P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.3467
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00C), C00E(H00)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00D(H00Z,H), C00F(H00G,H00H), C00G(H1,HA), C00K(H00L,H00M),
 C00M(H4,HF), C00N(H00Q,H00R), C00O(H00S,H00T), C00P(H00U,H00V), C00Q(H5,HG),
 C00R(H6,HH), C00S(H7,HI)
2.c Aromatic/amide H refined with riding coordinates:
 N003(H003), N004(H004)
2.d Idealised Me refined as rotating group:
 C00B(H00D,H00E,H00F), C00C(H00W,H00X,H00Y), C00H(H00I,H00J,H00K), C00I(H2,HB,
 HC), C00J(H3,HD,HE), C00L(H00N,H00O,H00P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.39350(19) 0.2431(4) 0.3653(4) 0.0805(14) Uani 1 1 d . . . . .
O002 O 0.10651(19) 0.7438(4) 0.3657(4) 0.0795(14) Uani 1 1 d . . . . .
N003 N 0.4193(2) 0.2651(4) 0.1509(4) 0.0619(14) Uani 1 1 d . . . . .
H003 H 0.407187 0.278727 0.069288 0.074 Uiso 1 1 calc R U . . .
N004 N 0.0816(2) 0.7647(4) 0.1499(5) 0.0625(14) Uani 1 1 d . . . . .
H004 H 0.094163 0.777542 0.068579 0.075 Uiso 1 1 calc R U . . .
C005 C 0.3794(3) 0.2553(4) 0.2459(5) 0.0573(15) Uani 1 1 d . . . . .
C006 C 0.1204(3) 0.7547(5) 0.2469(6) 0.0594(15) Uani 1 1 d . . . . .
C007 C 0.2123(2) 0.6314(5) 0.2004(5) 0.0608(16) Uani 1 1 d . . . . .
C008 C 0.3173(3) 0.2582(5) 0.2034(5) 0.0617(16) Uani 1 1 d . . . . .
H00A H 0.315001 0.295091 0.113579 0.074 Uiso 1 1 calc R U . . .
H00B H 0.295760 0.312575 0.264699 0.074 Uiso 1 1 calc R U . . .
C009 C 0.2872(2) 0.1312(5) 0.2000(5) 0.0607(16) Uani 1 1 d . . . . .
C00A C 0.4801(3) 0.2553(5) 0.1713(5) 0.0586(16) Uani 1 1 d . . . . .
H00C H 0.488500 0.274622 0.266506 0.070 Uiso 1 1 calc R U . . .
C00B C 0.3213(3) 0.0423(5) 0.1095(6) 0.082(2) Uani 1 1 d . . . . .
H00D H 0.359513 0.027713 0.147778 0.123 Uiso 1 1 calc R U . . .
H00E H 0.325362 0.078779 0.021022 0.123 Uiso 1 1 calc R U . . .
H00F H 0.300496 -0.036025 0.102482 0.123 Uiso 1 1 calc R U . . .
C00C C 0.1790(3) 0.5413(5) 0.1108(6) 0.083(2) Uani 1 1 d . . . . .
H00W H 0.140482 0.527275 0.147922 0.124 Uiso 1 1 calc R U . . .
H00X H 0.199797 0.462998 0.106016 0.124 Uiso 1 1 calc R U . . .
H00Y H 0.175350 0.576392 0.021499 0.124 Uiso 1 1 calc R U . . .
C00D C 0.1821(3) 0.7579(5) 0.2032(6) 0.0632(16) Uani 1 1 d . . . . .
H00Z H 0.203820 0.812919 0.263755 0.076 Uiso 1 1 calc R U . . .
H H 0.183932 0.794253 0.113111 0.076 Uiso 1 1 calc R U . . .
C00E C 0.0195(3) 0.7555(5) 0.1707(5) 0.0590(16) Uani 1 1 d . . . . .
H00 H 0.011199 0.775552 0.265772 0.071 Uiso 1 1 calc R U . . .
C00F C 0.5129(3) 0.3473(6) 0.0844(6) 0.0779(19) Uani 1 1 d . . . . .
H00G H 0.502274 0.333856 -0.009727 0.093 Uiso 1 1 calc R U . . .
H00H H 0.501207 0.431939 0.108886 0.093 Uiso 1 1 calc R U . . .
C00G C -0.0122(3) 0.8475(6) 0.0840(6) 0.0758(19) Uani 1 1 d . . . . .
H1 H -0.001917 0.833460 -0.010226 0.091 Uiso 1 1 calc R U . . .
HA H -0.000111 0.932032 0.108120 0.091 Uiso 1 1 calc R U . . .
C00H C 0.2827(3) 0.0756(6) 0.3395(6) 0.086(2) Uani 1 1 d . . . . .
H00I H 0.261115 0.131699 0.397204 0.129 Uiso 1 1 calc R U . . .
H00J H 0.321471 0.063246 0.375884 0.129 Uiso 1 1 calc R U . . .
H00K H 0.262681 -0.003712 0.334618 0.129 Uiso 1 1 calc R U . . .
C00I C 0.2172(3) 0.5762(6) 0.3390(6) 0.092(2) Uani 1 1 d . . . . .
H2 H 0.178538 0.559281 0.373730 0.138 Uiso 1 1 calc R U . . .
HB H 0.236930 0.634498 0.397784 0.138 Uiso 1 1 calc R U . . .
HC H 0.239201 0.499330 0.334706 0.138 Uiso 1 1 calc R U . . .
C00J C 0.2732(3) 0.6490(6) 0.1423(7) 0.088(2) Uani 1 1 d . . . . .
H3 H 0.293713 0.570113 0.143367 0.132 Uiso 1 1 calc R U . . .
HD H 0.294386 0.709171 0.195931 0.132 Uiso 1 1 calc R U . . .
HE H 0.270161 0.678780 0.050663 0.132 Uiso 1 1 calc R U . . .
C00K C 0.5773(3) 0.3354(8) 0.0992(7) 0.097(2) Uani 1 1 d . . . . .
H00L H 0.588604 0.358603 0.190654 0.117 Uiso 1 1 calc R U . . .
H00M H 0.596509 0.392831 0.036988 0.117 Uiso 1 1 calc R U . . .
C00L C 0.2269(3) 0.1487(6) 0.1436(7) 0.089(2) Uani 1 1 d . . . . .
H00N H 0.229513 0.171846 0.049704 0.133 Uiso 1 1 calc R U . . .
H00O H 0.207054 0.213976 0.192926 0.133 Uiso 1 1 calc R U . . .
H00P H 0.205200 0.071674 0.151881 0.133 Uiso 1 1 calc R U . . .
C00M C -0.0771(3) 0.8356(7) 0.1007(7) 0.095(2) Uani 1 1 d . . . . .
H4 H -0.087816 0.858606 0.192530 0.114 Uiso 1 1 calc R U . . .
HF H -0.096709 0.893058 0.039142 0.114 Uiso 1 1 calc R U . . .
C00N C 0.5974(3) 0.2054(8) 0.0710(7) 0.098(2) Uani 1 1 d . . . . .
H00Q H 0.589937 0.185128 -0.023408 0.118 Uiso 1 1 calc R U . . .
H00R H 0.639371 0.199381 0.086844 0.118 Uiso 1 1 calc R U . . .
C00O C 0.5013(3) 0.1265(6) 0.1426(7) 0.085(2) Uani 1 1 d . . . . .
H00S H 0.490618 0.103869 0.050557 0.101 Uiso 1 1 calc R U . . .
H00T H 0.481957 0.068050 0.203436 0.101 Uiso 1 1 calc R U . . .
C00P C 0.5662(3) 0.1142(7) 0.1590(7) 0.096(2) Uani 1 1 d . . . . .
H00U H 0.576790 0.129065 0.252910 0.116 Uiso 1 1 calc R U . . .
H00V H 0.578167 0.029465 0.135477 0.116 Uiso 1 1 calc R U . . .
C00Q C -0.0019(3) 0.6270(6) 0.1432(7) 0.086(2) Uani 1 1 d . . . . .
H5 H 0.017543 0.568890 0.204425 0.103 Uiso 1 1 calc R U . . .
HG H 0.008640 0.603707 0.051341 0.103 Uiso 1 1 calc R U . . .
C00R C -0.0667(3) 0.6145(7) 0.1598(8) 0.099(2) Uani 1 1 d . . . . .
H6 H -0.078813 0.529944 0.135785 0.119 Uiso 1 1 calc R U . . .
HH H -0.077258 0.629088 0.253766 0.119 Uiso 1 1 calc R U . . .
C00S C -0.0972(3) 0.7055(9) 0.0728(8) 0.103(2) Uani 1 1 d . . . . .
H7 H -0.139216 0.699881 0.088238 0.123 Uiso 1 1 calc R U . . .
HI H -0.089770 0.685231 -0.021545 0.123 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
O001 C005 1.252(6) . ?
O002 C006 1.244(7) . ?
N003 H003 0.8800 . ?
N003 C005 1.337(7) . ?
N003 C00A 1.429(7) . ?
N004 H004 0.8800 . ?
N004 C006 1.331(7) . ?
N004 C00E 1.461(7) . ?
C005 C008 1.503(8) . ?
C006 C00D 1.500(9) . ?
C007 C00C 1.538(8) . ?
C007 C00D 1.542(7) . ?
C007 C00I 1.522(8) . ?
C007 C00J 1.542(8) . ?
C008 H00A 0.9900 . ?
C008 H00B 0.9900 . ?
C008 C009 1.546(7) . ?
C009 C00B 1.546(8) . ?
C009 C00H 1.532(7) . ?
C009 C00L 1.522(7) . ?
C00A H00C 1.0000 . ?
C00A C00F 1.531(8) . ?
C00A C00O 1.511(7) . ?
C00B H00D 0.9800 . ?
C00B H00E 0.9800 . ?
C00B H00F 0.9800 . ?
C00C H00W 0.9800 . ?
C00C H00X 0.9800 . ?
C00C H00Y 0.9800 . ?
C00D H00Z 0.9900 . ?
C00D H 0.9900 . ?
C00E H00 1.0000 . ?
C00E C00G 1.517(8) . ?
C00E C00Q 1.507(8) . ?
C00F H00G 0.9900 . ?
C00F H00H 0.9900 . ?
C00F C00K 1.507(9) . ?
C00G H1 0.9900 . ?
C00G HA 0.9900 . ?
C00G C00M 1.521(8) . ?
C00H H00I 0.9800 . ?
C00H H00J 0.9800 . ?
C00H H00K 0.9800 . ?
C00I H2 0.9800 . ?
C00I HB 0.9800 . ?
C00I HC 0.9800 . ?
C00J H3 0.9800 . ?
C00J HD 0.9800 . ?
C00J HE 0.9800 . ?
C00K H00L 0.9900 . ?
C00K H00M 0.9900 . ?
C00K C00N 1.514(10) . ?
C00L H00N 0.9800 . ?
C00L H00O 0.9800 . ?
C00L H00P 0.9800 . ?
C00M H4 0.9900 . ?
C00M HF 0.9900 . ?
C00M C00S 1.513(10) . ?
C00N H00Q 0.9900 . ?
C00N H00R 0.9900 . ?
C00N C00P 1.513(9) . ?
C00O H00S 0.9900 . ?
C00O H00T 0.9900 . ?
C00O C00P 1.520(8) . ?
C00P H00U 0.9900 . ?
C00P H00V 0.9900 . ?
C00Q H5 0.9900 . ?
C00Q HG 0.9900 . ?
C00Q C00R 1.519(8) . ?
C00R H6 0.9900 . ?
C00R HH 0.9900 . ?
C00R C00S 1.497(9) . ?
C00S H7 0.9900 . ?
C00S HI 0.9900 . ?

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
C005 N003 H003 117.4 . . ?
C005 N003 C00A 125.2(5) . . ?
C00A N003 H003 117.4 . . ?
C006 N004 H004 118.1 . . ?
C006 N004 C00E 123.7(5) . . ?
C00E N004 H004 118.1 . . ?
O001 C005 N003 120.9(6) . . ?
O001 C005 C008 121.7(5) . . ?
N003 C005 C008 117.3(5) . . ?
O002 C006 N004 122.5(6) . . ?
O002 C006 C00D 122.1(6) . . ?
N004 C006 C00D 115.3(5) . . ?
C00C C007 C00D 110.5(5) . . ?
C00C C007 C00J 108.5(5) . . ?
C00D C007 C00J 108.2(5) . . ?
C00I C007 C00C 108.9(5) . . ?
C00I C007 C00D 111.6(5) . . ?
C00I C007 C00J 109.2(5) . . ?
C005 C008 H00A 108.5 . . ?
C005 C008 H00B 108.5 . . ?
C005 C008 C009 114.9(4) . . ?
H00A C008 H00B 107.5 . . ?
C009 C008 H00A 108.5 . . ?
C009 C008 H00B 108.6 . . ?
C008 C009 C00B 109.8(5) . . ?
C00H C009 C008 111.3(5) . . ?
C00H C009 C00B 109.2(5) . . ?
C00L C009 C008 108.2(5) . . ?
C00L C009 C00B 109.2(5) . . ?
C00L C009 C00H 109.1(5) . . ?
N003 C00A H00C 108.3 . . ?
N003 C00A C00F 111.1(5) . . ?
N003 C00A C00O 111.3(5) . . ?
C00F C00A H00C 108.3 . . ?
C00O C00A H00C 108.3 . . ?
C00O C00A C00F 109.4(5) . . ?
C009 C00B H00D 109.5 . . ?
C009 C00B H00E 109.5 . . ?
C009 C00B H00F 109.5 . . ?
H00D C00B H00E 109.5 . . ?
H00D C00B H00F 109.5 . . ?
H00E C00B H00F 109.5 . . ?
C007 C00C H00W 109.5 . . ?
C007 C00C H00X 109.5 . . ?
C007 C00C H00Y 109.5 . . ?
H00W C00C H00X 109.5 . . ?
H00W C00C H00Y 109.5 . . ?
H00X C00C H00Y 109.5 . . ?
C006 C00D C007 114.7(4) . . ?
C006 C00D H00Z 108.6 . . ?
C006 C00D H 108.6 . . ?
C007 C00D H00Z 108.6 . . ?
C007 C00D H 108.6 . . ?
H00Z C00D H 107.6 . . ?
N004 C00E H00 108.3 . . ?
N004 C00E C00G 110.5(5) . . ?
N004 C00E C00Q 111.2(5) . . ?
C00G C00E H00 108.3 . . ?
C00Q C00E H00 108.3 . . ?
C00Q C00E C00G 110.2(5) . . ?
C00A C00F H00G 109.1 . . ?
C00A C00F H00H 109.1 . . ?
H00G C00F H00H 107.8 . . ?
C00K C00F C00A 112.5(6) . . ?
C00K C00F H00G 109.1 . . ?
C00K C00F H00H 109.1 . . ?
C00E C00G H1 109.4 . . ?
C00E C00G HA 109.4 . . ?
C00E C00G C00M 111.1(6) . . ?
H1 C00G HA 108.0 . . ?
C00M C00G H1 109.4 . . ?
C00M C00G HA 109.4 . . ?
C009 C00H H00I 109.5 . . ?
C009 C00H H00J 109.5 . . ?
C009 C00H H00K 109.5 . . ?
H00I C00H H00J 109.5 . . ?
H00I C00H H00K 109.5 . . ?
H00J C00H H00K 109.5 . . ?
C007 C00I H2 109.5 . . ?
C007 C00I HB 109.5 . . ?
C007 C00I HC 109.5 . . ?
H2 C00I HB 109.5 . . ?
H2 C00I HC 109.5 . . ?
HB C00I HC 109.5 . . ?
C007 C00J H3 109.5 . . ?
C007 C00J HD 109.5 . . ?
C007 C00J HE 109.5 . . ?
H3 C00J HD 109.5 . . ?
H3 C00J HE 109.5 . . ?
HD C00J HE 109.5 . . ?
C00F C00K H00L 109.3 . . ?
C00F C00K H00M 109.3 . . ?
C00F C00K C00N 111.5(6) . . ?
H00L C00K H00M 108.0 . . ?
C00N C00K H00L 109.3 . . ?
C00N C00K H00M 109.3 . . ?
C009 C00L H00N 109.5 . . ?
C009 C00L H00O 109.5 . . ?
C009 C00L H00P 109.5 . . ?
H00N C00L H00O 109.5 . . ?
H00N C00L H00P 109.5 . . ?
H00O C00L H00P 109.5 . . ?
C00G C00M H4 109.4 . . ?
C00G C00M HF 109.4 . . ?
H4 C00M HF 108.0 . . ?
C00S C00M C00G 111.3(6) . . ?
C00S C00M H4 109.4 . . ?
C00S C00M HF 109.4 . . ?
C00K C00N H00Q 109.5 . . ?
C00K C00N H00R 109.5 . . ?
H00Q C00N H00R 108.1 . . ?
C00P C00N C00K 110.7(6) . . ?
C00P C00N H00Q 109.5 . . ?
C00P C00N H00R 109.5 . . ?
C00A C00O H00S 109.1 . . ?
C00A C00O H00T 109.1 . . ?
C00A C00O C00P 112.6(6) . . ?
H00S C00O H00T 107.8 . . ?
C00P C00O H00S 109.1 . . ?
C00P C00O H00T 109.1 . . ?
C00N C00P C00O 110.7(6) . . ?
C00N C00P H00U 109.5 . . ?
C00N C00P H00V 109.5 . . ?
C00O C00P H00U 109.5 . . ?
C00O C00P H00V 109.5 . . ?
H00U C00P H00V 108.1 . . ?
C00E C00Q H5 109.0 . . ?
C00E C00Q HG 109.0 . . ?
C00E C00Q C00R 112.9(6) . . ?
H5 C00Q HG 107.8 . . ?
C00R C00Q H5 109.0 . . ?
C00R C00Q HG 109.0 . . ?
C00Q C00R H6 109.6 . . ?
C00Q C00R HH 109.6 . . ?
H6 C00R HH 108.2 . . ?
C00S C00R C00Q 110.1(6) . . ?
C00S C00R H6 109.6 . . ?
C00S C00R HH 109.6 . . ?
C00M C00S H7 109.4 . . ?
C00M C00S HI 109.4 . . ?
C00R C00S C00M 111.3(6) . . ?
C00R C00S H7 109.4 . . ?
C00R C00S HI 109.4 . . ?
H7 C00S HI 108.0 . . ?

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
O001 C005 C008 C009 -76.7(6) . . . . ?
O002 C006 C00D C007 77.1(7) . . . . ?
N003 C005 C008 C009 102.6(5) . . . . ?
N003 C00A C00F C00K -177.5(5) . . . . ?
N003 C00A C00O C00P 178.1(5) . . . . ?
N004 C006 C00D C007 -103.1(6) . . . . ?
N004 C00E C00G C00M 177.8(5) . . . . ?
N004 C00E C00Q C00R -178.3(5) . . . . ?
C005 N003 C00A C00F -141.7(5) . . . . ?
C005 N003 C00A C00O 96.0(6) . . . . ?
C005 C008 C009 C00B -55.9(6) . . . . ?
C005 C008 C009 C00H 65.1(6) . . . . ?
C005 C008 C009 C00L -175.0(5) . . . . ?
C006 N004 C00E C00G 141.3(5) . . . . ?
C006 N004 C00E C00Q -95.9(6) . . . . ?
C00A N003 C005 O001 4.1(8) . . . . ?
C00A N003 C005 C008 -175.2(4) . . . . ?
C00A C00F C00K C00N 55.4(7) . . . . ?
C00A C00O C00P C00N -56.8(8) . . . . ?
C00C C007 C00D C006 56.6(7) . . . . ?
C00E N004 C006 O002 -4.4(8) . . . . ?
C00E N004 C006 C00D 175.9(4) . . . . ?
C00E C00G C00M C00S -55.7(7) . . . . ?
C00E C00Q C00R C00S 56.1(8) . . . . ?
C00F C00A C00O C00P 54.8(7) . . . . ?
C00F C00K C00N C00P -55.7(8) . . . . ?
C00G C00E C00Q C00R -55.4(7) . . . . ?
C00G C00M C00S C00R 56.6(8) . . . . ?
C00I C007 C00D C006 -64.7(7) . . . . ?
C00J C007 C00D C006 175.1(5) . . . . ?
C00K C00N C00P C00O 55.9(8) . . . . ?
C00O C00A C00F C00K -54.1(7) . . . . ?
C00Q C00E C00G C00M 54.5(7) . . . . ?
C00Q C00R C00S C00M -55.8(8) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
