# Electronic Supplementary Material (ESI) for Faraday Discussions.
# 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_gamma
_database_code_depnum_ccdc_archive 'CCDC 2124322'
loop_
_audit_author_name
_audit_author_address
'Lucia Maini'
;University of Bologna
Italy
;
_audit_update_record             
;
2021-11-25 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         C26H30N2O4
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_pd_spec_mounting                glass
_pd_spec_mount_mode              transmission
_chemical_formula_sum            C26H30N2O4
_chemical_formula_weight         434.53
_cell_formula_units_Z            1
_pd_char_colour                  yellowish_brown
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_cell_measurement_temperature    327K

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      327K
_diffrn_measurement_device_type  PSI_MS-X04SA
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.9999613
_diffrn_radiation_type           synchrotron
_pd_proc_ls_prof_R_factor        0.0213
_pd_proc_ls_prof_wR_factor       0.0345
_pd_proc_ls_prof_wR_expected     0.0123
_refine_ls_R_I_factor            0.0035
_refine_ls_goodness_of_fit_all   2.80799
_refine_ls_shift/su_max          0.00651928904
_refine_ls_number_parameters     0.000000
_refine_ls_number_restraints     ? #How many restraints used

#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   4.85556(6)
_cell_length_b                   6.47166(7)
_cell_length_c                   19.94656(13)
_cell_angle_alpha                92.1464(13)
_cell_angle_beta                 95.834(2)
_cell_angle_gamma                104.2269(12)
_cell_volume                     603.152(11)
_symmetry_cell_setting           triclininc
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  ? #Get from checkCIF
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '

# Atomic coordinates & thermal parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C4 C 2 0.0675(4) -0.0240(3) 0.03085(3) 1 3
C2 C 2 0.0503(8) 0.0874(5) 0.09172(4) 1 3
C3 C 2 -0.1016(12) 0.2426(6) 0.09067(16) 1 3
C6 C 2 -0.2376(14) 0.2888(8) 0.0298(2) 1 3
C1 C 2 0.1946(14) 0.0407(10) 0.15566(6) 1 3
O1 O 2 0.1941(18) 0.1379(12) 0.20899(7) 1 3
N1 N 2 0.3367(18) -0.1227(14) 0.15339(17) 1 3
C8 C 2 0.478(3) -0.177(2) 0.2173(2) 1 3
C9 C 2 0.286(3) -0.207(3) 0.2734(2) 1 6
C10 C 2 0.230(4) -0.434(3) 0.2952(6) 1 6
C11 C 2 0.341(6) -0.448(4) 0.3682(6) 1 6
C7 C 2 0.3574(18) -0.2339(13) 0.0938(2) 1 3
C12 C 2 0.334(7) -0.675(4) 0.3860(10) 1 9
O2 O 2 0.478(3) -0.3788(17) 0.0951(3) 1 3
C5 C 2 0.2248(11) -0.1734(8) 0.02989(16) 1 3
C13 C 2 0.105(9) -0.766(5) 0.4306(12) 1 9
H2 H 2 -0.1155(17) 0.3294(8) 0.1375(2) 1 3
H1 H 2 -0.352(2) 0.4138(12) 0.0290(3) 1 3
H3 H 2 0.667(3) -0.048(2) 0.2336(4) 1 3
H4 H 2 0.542(3) -0.324(2) 0.2080(3) 1 3
H5 H 2 0.084(3) -0.173(3) 0.2554(3) 1 6
H6 H 2 0.390(4) -0.097(3) 0.31646(19) 1 6
H7 H 2 0.334(6) -0.525(2) 0.2633(8) 1 6
H8 H 2 0.000(5) -0.504(4) 0.2885(9) 1 6
H9 H 2 0.210(7) -0.384(4) 0.4005(6) 1 6
H10 H 2 0.561(6) -0.352(4) 0.3774(9) 1 6
H11 H 2 0.541(8) -0.676(5) 0.4124(13) 1 6
H12 H 2 0.295(7) -0.776(3) 0.3394(11) 1 6
H13 H 2 -0.104(8) -0.768(5) 0.4047(15) 1 9
H14 H 2 0.112(10) -0.929(5) 0.4412(14) 1 9
H15 H 2 0.142(10) -0.668(6) 0.4777(10) 1 9



#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             107
_reflns_limit_h_min              0
_reflns_limit_h_max              2
_reflns_limit_k_min              -2
_reflns_limit_k_max              2
_reflns_limit_l_min              -8
_reflns_limit_l_max              8
_reflns_d_resolution_high        2.28114
_reflns_d_resolution_low         19.80160

# start Validation Reply Form
_vrf_ATOM006_I                   
;
PROBLEM: _atom_site_U_iso_or_equiv is missing
RESPONSE: Thermal parameters quoted in Beq
;
# end Validation Reply Form
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_chemical_name_systematic        NDI-C6
_exptl_crystal_colour            yellowish
