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

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

data_paminedcu
_database_code_depnum_ccdc_archive 'CCDC 2006754'
loop_
_audit_author_name
_audit_author_address
'Debasish Haldar'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2020-05-30 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_date             2020-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.11(C20 H29 N3 O2)'
_chemical_formula_sum            'C H N O'
_chemical_formula_weight         43.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5411(5)
_cell_length_b                   9.5780(5)
_cell_length_c                   11.3793(6)
_cell_angle_alpha                112.821(5)
_cell_angle_beta                 96.131(4)
_cell_angle_gamma                99.653(4)
_cell_volume                     927.87(9)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.7300
_cell_measurement_theta_min      4.2650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             396
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.768
_diffrn_reflns_Laue_measured_fraction_max 0.768
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6503
_diffrn_reflns_point_group_measured_fraction_full 0.768
_diffrn_reflns_point_group_measured_fraction_max 0.768
_diffrn_reflns_theta_full        59.821
_diffrn_reflns_theta_max         59.821
_diffrn_reflns_theta_min         30.544
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.768
_diffrn_measured_fraction_theta_max 0.768
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   30.00  144.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   61.0000  -30.0000 114

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  -94.0000  120.0000 113

#__ type_ start__ end____ width___ exp.time_
  3 omega   30.00  144.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   61.0000 -120.0000 114

#__ type_ start__ end____ width___ exp.time_
  4 omega   57.00  150.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  178.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
  5 omega   24.00  152.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000  -90.0000 128

#__ type_ start__ end____ width___ exp.time_
  6 omega   30.00  144.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   61.0000 -150.0000 114

#__ type_ start__ end____ width___ exp.time_
  7 omega  -18.00  110.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  -77.0000   30.0000 128

#__ type_ start__ end____ width___ exp.time_
  8 omega   86.00  178.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
  9 omega   58.00  178.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   43.0000  -90.0000 120

#__ type_ start__ end____ width___ exp.time_
 10 omega   69.00  178.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000   30.0000 109

#__ type_ start__ end____ width___ exp.time_
 11 omega  101.00  178.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
 12 omega   71.00  178.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   65.0000  120.0000 107

#__ type_ start__ end____ width___ exp.time_
 13 omega   86.00  178.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
 14 omega   71.00  178.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   65.0000  -60.0000 107

#__ type_ start__ end____ width___ exp.time_
 15 omega   23.00  151.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 128

#__ type_ start__ end____ width___ exp.time_
 16 omega   31.00  147.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -54.0000  -60.0000 116

#__ type_ start__ end____ width___ exp.time_
 17 omega   21.00  113.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
 18 omega   21.00  113.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
 19 omega  101.00  178.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
 20 omega   19.00  158.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000  120.0000 139

#__ type_ start__ end____ width___ exp.time_
 21 omega   23.00  178.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   17.0000  -36.3508 155

#__ type_ start__ end____ width___ exp.time_
 22 omega   19.00  158.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000  -30.0000 139

#__ type_ start__ end____ width___ exp.time_
 23 omega   21.00  113.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
 24 omega   65.00  178.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
 25 omega   71.00  178.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   65.0000  150.0000 107

#__ type_ start__ end____ width___ exp.time_
 26 omega   86.00  178.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
 27 omega   21.00  113.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
 28 omega   69.00  178.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000   60.0000 109

#__ type_ start__ end____ width___ exp.time_
 29 omega   65.00  178.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 113

#__ type_ start__ end____ width___ exp.time_
 30 omega   26.00  120.00   1.0000    8.5300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -122.0000 -148.1852 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0577475000
_diffrn_orient_matrix_UB_12      0.1153767000
_diffrn_orient_matrix_UB_13      -0.0569888000
_diffrn_orient_matrix_UB_21      -0.1427542000
_diffrn_orient_matrix_UB_22      -0.0570945000
_diffrn_orient_matrix_UB_23      -0.0993117000
_diffrn_orient_matrix_UB_31      -0.0640844000
_diffrn_orient_matrix_UB_32      0.1247094000
_diffrn_orient_matrix_UB_33      0.0962470000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1874
_reflns_number_total             2114
_reflns_odcompleteness_completeness 63.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.473
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.1152
_refine_ls_restrained_S_all      2.473
_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)+(0.0359P)²+0.6536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2650
_refine_ls_wR_factor_ref         0.2709
_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, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C00M) = Uanis(C00L) = Uanis(C00H) = Uanis(C1) = Uanis(C0AA)
3.a Rotating group:
 N005(H00A,H00B)
3.b Ternary CH refined with riding coordinates:
 C00F(H00G), C00H(H00J)
3.c Secondary CH2 refined with riding coordinates:
 C00D(H00D,H00E), C00G(H00H,H00I), C00I(H00K,H00L), C00J(H00M,H00N), C00K(H00O,
 H00P), C00L(H00Q,H00R), C00M(H00S,H00T), C1(H1A,H1B), C0AA(H0AA,H0AB), C3(H3A,
 H3B)
3.d Aromatic/amide H refined with riding coordinates:
 N004(H004), C008(H008), C009(H009), C00C(H00C), C00E(H00F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.4991(4) 0.3179(4) 0.4637(3) 0.0241(10) Uani 1 1 d . . . . .
O002 O 0.8584(4) 0.5493(4) 0.8217(3) 0.0288(11) Uani 1 1 d . . . . .
N003 N 0.6851(4) 0.4021(5) 0.6372(4) 0.0219(11) Uani 1 1 d . . . . .
N004 N 0.7104(5) 0.6681(5) 0.7428(4) 0.0260(12) Uani 1 1 d . . . . .
H004 H 0.6439 0.6548 0.6797 0.031 Uiso 1 1 calc R . . . .
N005 N 0.1166(5) 0.4379(6) 0.8982(4) 0.0280(12) Uani 1 1 d . . . . .
H00A H 0.1500 0.4375 0.9717 0.034 Uiso 1 1 d GR . . . .
H00B H 0.0856 0.5217 0.9125 0.034 Uiso 1 1 d GR . . . .
C006 C 0.5382(5) 0.3758(5) 0.5815(5) 0.0212(12) Uani 1 1 d . . . . .
C007 C 0.4361(5) 0.4076(5) 0.6715(5) 0.0209(12) Uani 1 1 d . . . . .
C008 C 0.3026(5) 0.4320(5) 0.6321(4) 0.0195(12) Uani 1 1 d . . . . .
H008 H 0.2832 0.4380 0.5525 0.023 Uiso 1 1 calc R . . . .
C009 C 0.1986(5) 0.4474(6) 0.7087(5) 0.0218(12) Uani 1 1 d . . . . .
H009 H 0.1119 0.4682 0.6822 0.026 Uiso 1 1 calc R . . . .
C00A C 0.2226(5) 0.4317(5) 0.8265(5) 0.0223(12) Uani 1 1 d . . . . .
C00B C 0.7571(5) 0.5434(6) 0.7413(5) 0.0213(12) Uani 1 1 d . . . . .
C00C C 0.3568(6) 0.4078(6) 0.8663(5) 0.0250(13) Uani 1 1 d . . . . .
H00C H 0.3756 0.3983 0.9445 0.030 Uiso 1 1 calc R . . . .
C00D C 0.8274(5) 0.3014(6) 0.4628(5) 0.0245(13) Uani 1 1 d . . . . .
H00D H 0.8869 0.4053 0.4904 0.029 Uiso 1 1 calc R . . . .
H00E H 0.7466 0.2871 0.3966 0.029 Uiso 1 1 calc R . . . .
C00E C 0.4611(5) 0.3981(6) 0.7909(5) 0.0237(12) Uani 1 1 d . . . . .
H00F H 0.5506 0.3849 0.8202 0.028 Uiso 1 1 calc R . . . .
C00F C 0.7708(5) 0.2857(6) 0.5777(5) 0.0218(12) Uani 1 1 d . . . . .
H00G H 0.8552 0.3057 0.6440 0.026 Uiso 1 1 calc R . . . .
C00G C 0.6847(6) 0.1203(6) 0.5415(6) 0.0303(14) Uani 1 1 d . . . . .
H00H H 0.5987 0.0964 0.4771 0.036 Uiso 1 1 calc R . . . .
H00I H 0.6544 0.1120 0.6177 0.036 Uiso 1 1 calc R . . . .
C00H C 0.7649(13) 0.8249(9) 0.8443(8) 0.0663(12) Uani 1 1 d . . . . .
H00J H 0.8617 0.8330 0.8885 0.080 Uiso 1 1 calc R . . . .
C00I C 0.9169(6) 0.1819(7) 0.4053(5) 0.0324(14) Uani 1 1 d . . . . .
H00K H 0.9457 0.1899 0.3285 0.039 Uiso 1 1 calc R . . . .
H00L H 1.0040 0.2043 0.4680 0.039 Uiso 1 1 calc R . . . .
C00J C 0.8318(7) 0.0177(7) 0.3694(6) 0.0393(16) Uani 1 1 d . . . . .
H00M H 0.7496 -0.0087 0.3005 0.047 Uiso 1 1 calc R . . . .
H00N H 0.8928 -0.0551 0.3378 0.047 Uiso 1 1 calc R . . . .
C00K C 0.7788(7) 0.0048(7) 0.4869(7) 0.0383(15) Uani 1 1 d . . . . .
H00O H 0.8614 0.0249 0.5535 0.046 Uiso 1 1 calc R . . . .
H00P H 0.7233 -0.1001 0.4623 0.046 Uiso 1 1 calc R . . . .
C00L C 0.7744(13) 0.9404(9) 0.7830(8) 0.0663(12) Uani 1 1 d . . . . .
H00Q H 0.8390 0.9172 0.7212 0.080 Uiso 1 1 calc R . . . .
H00R H 0.6794 0.9293 0.7358 0.080 Uiso 1 1 calc R . . . .
C00M C 0.8294(13) 1.1080(9) 0.8838(8) 0.0663(12) Uani 1 1 d . . . . .
H00S H 0.8314 1.1786 0.8415 0.080 Uiso 1 1 calc R . . . .
H00T H 0.9270 1.1220 0.9275 0.080 Uiso 1 1 calc R . . . .
C1 C 0.6660(13) 0.8601(9) 0.9420(8) 0.0663(12) Uani 1 1 d . . . . .
H1A H 0.6653 0.7894 0.9842 0.080 Uiso 1 1 calc R . . . .
H1B H 0.5681 0.8430 0.8972 0.080 Uiso 1 1 calc R . . . .
C0AA C 0.7140(13) 1.0282(9) 1.0451(8) 0.0663(12) Uani 1 1 d . . . . .
H0AA H 0.6439 1.0486 1.1019 0.080 Uiso 1 1 calc R . . . .
H0AB H 0.8065 1.0416 1.0975 0.080 Uiso 1 1 calc R . . . .
C3 C 0.7280(13) 1.1445(9) 0.9841(8) 0.0663(12) Uani 1 1 d . . . . .
H3A H 0.7663 1.2487 1.0514 0.080 Uiso 1 1 calc R . . . .
H3B H 0.6331 1.1411 0.9414 0.080 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C006 1.221(7) . ?
O002 C00B 1.235(7) . ?
N003 C006 1.414(7) . ?
N003 C00B 1.407(7) . ?
N003 C00F 1.486(7) . ?
N004 H004 0.8600 . ?
N004 C00B 1.337(7) . ?
N004 C00H 1.458(10) . ?
N005 H00A 0.8644 . ?
N005 H00B 0.8638 . ?
N005 C00A 1.361(7) . ?
C006 C007 1.470(7) . ?
C007 C008 1.392(7) . ?
C007 C00E 1.395(8) . ?
C008 H008 0.9300 . ?
C008 C009 1.379(8) . ?
C009 H009 0.9300 . ?
C009 C00A 1.405(8) . ?
C00A C00C 1.397(8) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.374(8) . ?
C00D H00D 0.9700 . ?
C00D H00E 0.9700 . ?
C00D C00F 1.517(8) . ?
C00D C00I 1.527(8) . ?
C00E H00F 0.9300 . ?
C00F H00G 0.9800 . ?
C00F C00G 1.529(8) . ?
C00G H00H 0.9700 . ?
C00G H00I 0.9700 . ?
C00G C00K 1.528(9) . ?
C00H H00J 0.9800 . ?
C00H C00L 1.515(12) . ?
C00H C1 1.510(16) . ?
C00I H00K 0.9700 . ?
C00I H00L 0.9700 . ?
C00I C00J 1.517(10) . ?
C00J H00M 0.9700 . ?
C00J H00N 0.9700 . ?
C00J C00K 1.520(11) . ?
C00K H00O 0.9700 . ?
C00K H00P 0.9700 . ?
C00L H00Q 0.9700 . ?
C00L H00R 0.9700 . ?
C00L C00M 1.526(11) . ?
C00M H00S 0.9700 . ?
C00M H00T 0.9700 . ?
C00M C3 1.548(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C0AA 1.534(11) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C3 1.520(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
C006 N003 C00F 120.0(4) . . ?
C00B N003 C006 121.4(4) . . ?
C00B N003 C00F 118.4(4) . . ?
C00B N004 H004 117.8 . . ?
C00B N004 C00H 124.3(6) . . ?
C00H N004 H004 117.8 . . ?
H00A N005 H00B 109.1 . . ?
C00A N005 H00A 109.9 . . ?
C00A N005 H00B 110.1 . . ?
O001 C006 N003 120.4(4) . . ?
O001 C006 C007 122.7(4) . . ?
N003 C006 C007 116.7(4) . . ?
C008 C007 C006 119.5(4) . . ?
C00E C007 C006 122.3(4) . . ?
C00E C007 C008 117.9(5) . . ?
C007 C008 H008 119.4 . . ?
C009 C008 C007 121.2(4) . . ?
C009 C008 H008 119.4 . . ?
C008 C009 H009 119.7 . . ?
C008 C009 C00A 120.5(4) . . ?
C00A C009 H009 119.7 . . ?
N005 C00A C009 120.4(5) . . ?
N005 C00A C00C 121.4(5) . . ?
C00C C00A C009 118.2(5) . . ?
O002 C00B N003 121.3(5) . . ?
O002 C00B N004 123.8(5) . . ?
N004 C00B N003 114.9(4) . . ?
C00A C00C H00C 119.8 . . ?
C00E C00C C00A 120.5(5) . . ?
C00E C00C H00C 119.8 . . ?
H00D C00D H00E 108.0 . . ?
C00F C00D H00D 109.4 . . ?
C00F C00D H00E 109.4 . . ?
C00F C00D C00I 111.3(4) . . ?
C00I C00D H00D 109.4 . . ?
C00I C00D H00E 109.4 . . ?
C007 C00E H00F 119.2 . . ?
C00C C00E C007 121.6(5) . . ?
C00C C00E H00F 119.2 . . ?
N003 C00F C00D 112.6(4) . . ?
N003 C00F H00G 107.1 . . ?
N003 C00F C00G 111.2(4) . . ?
C00D C00F H00G 107.1 . . ?
C00G C00F C00D 111.5(4) . . ?
C00G C00F H00G 107.1 . . ?
C00F C00G H00H 109.8 . . ?
C00F C00G H00I 109.8 . . ?
C00F C00G C00K 109.6(4) . . ?
H00H C00G H00I 108.2 . . ?
C00K C00G H00H 109.8 . . ?
C00K C00G H00I 109.8 . . ?
N004 C00H H00J 109.1 . . ?
N004 C00H C00L 109.1(6) . . ?
N004 C00H C1 110.3(8) . . ?
C00L C00H H00J 109.1 . . ?
C1 C00H H00J 109.1 . . ?
C1 C00H C00L 110.1(8) . . ?
C00D C00I H00K 109.4 . . ?
C00D C00I H00L 109.4 . . ?
H00K C00I H00L 108.0 . . ?
C00J C00I C00D 111.4(5) . . ?
C00J C00I H00K 109.4 . . ?
C00J C00I H00L 109.4 . . ?
C00I C00J H00M 109.6 . . ?
C00I C00J H00N 109.6 . . ?
H00M C00J H00N 108.1 . . ?
C00K C00J C00I 110.3(5) . . ?
C00K C00J H00M 109.6 . . ?
C00K C00J H00N 109.6 . . ?
C00G C00K H00O 109.4 . . ?
C00G C00K H00P 109.4 . . ?
C00J C00K C00G 111.2(5) . . ?
C00J C00K H00O 109.4 . . ?
C00J C00K H00P 109.4 . . ?
H00O C00K H00P 108.0 . . ?
C00H C00L H00Q 109.2 . . ?
C00H C00L H00R 109.2 . . ?
H00Q C00L H00R 107.9 . . ?
C00M C00L C00H 112.1(7) . . ?
C00M C00L H00Q 109.2 . . ?
C00M C00L H00R 109.2 . . ?
C00L C00M H00S 109.8 . . ?
C00L C00M H00T 109.8 . . ?
C00L C00M C3 109.3(8) . . ?
H00S C00M H00T 108.3 . . ?
C3 C00M H00S 109.8 . . ?
C3 C00M H00T 109.8 . . ?
C00H C1 H1A 109.3 . . ?
C00H C1 H1B 109.3 . . ?
C00H C1 C0AA 111.8(8) . . ?
H1A C1 H1B 107.9 . . ?
C0AA C1 H1A 109.3 . . ?
C0AA C1 H1B 109.3 . . ?
C1 C0AA H0AA 109.3 . . ?
C1 C0AA H0AB 109.3 . . ?
H0AA C0AA H0AB 107.9 . . ?
C3 C0AA C1 111.7(7) . . ?
C3 C0AA H0AA 109.3 . . ?
C3 C0AA H0AB 109.3 . . ?
C00M C3 H3A 109.4 . . ?
C00M C3 H3B 109.4 . . ?
C0AA C3 C00M 111.1(8) . . ?
C0AA C3 H3A 109.4 . . ?
C0AA C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?

_olex2_date_sample_data_collection 2020-01-17
_olex2_submission_special_instructions 'No special instructions were received'
