# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_NDI8
_database_code_depnum_ccdc_archive 'CCDC 1972223'
_audit_update_record             
;
2019-12-15 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;
_iucr_compatibility_tag          ?
#==============================================================================

#data_Compound_1

_chemical_name_systematic        ?
_chemical_name_common            NDI8
#   'N,N'-Dioctyl-1,4,5,8-naphthalenetetracarboxylic 1,8:4,5-diimide '
_chemical_formula_moiety         'C30 H38 N2 O4'
_chemical_formula_structural     'C30 H38 N2 O4'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C30 H38 N2 O4'
_chemical_formula_weight         490.64
_chemical_melting_point          ?
_chemical_compound_source        'chemical synthesis'

loop_
_atom_type_symbol
_atom_type_description
#   _atom_type_scat_dispersion_real
#   _atom_type_scat_dispersion_imag
_atom_type_scat_source

C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'

#==============================================================================

# POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '	-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   4.78141(20)
_cell_length_b                   6.53347(33)
_cell_length_c                   22.76899(92)
_cell_angle_alpha                87.8745(24)
_cell_angle_beta                 88.9911(50)
_cell_angle_gamma                75.7538(30)
_cell_volume                     688.910(54)

_cell_formula_units_Z            1
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             264
_exptl_crystal_description       powders


# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              20 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.02 # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
; packed powder pellet
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     plate-like
_pd_char_colour                  yellow # use ICDD colour descriptions



# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    0.624 #mm-1'
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_detector_type            'Bruker AXS Lynxeye linear PSD'
_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

loop_
_diffrn_radiation_type
'Cu K\a'
_diffrn_radiation_wavelength     1.5418
#   CuK\a~1~ 1.54056
#   CuK\a~2~ 1.54439
_diffrn_radiation_monochromator  'Nickel filter'

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        4351
_pd_meas_2theta_range_min        3
_pd_meas_2theta_range_max        92
_pd_meas_2theta_range_inc        0.02

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       
;
 TOPAS-R v. 3.0, Bruker AXS, 2005, Karlsruhe, Germany
;
_computing_data_reduction        ?
_computing_structure_solution    
;
 TOPAS-R v. 3.0, Bruker AXS, 2005, Karlsruhe, Germany
;
_computing_structure_refinement  
;
 TOPAS-R v. 3.0, Bruker AXS, 2005, Karlsruhe, Germany
;
_computing_molecular_graphics    ?
_computing_publication_material  ?

#==============================================================================

# REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.


_pd_proc_ls_special_details      
; Rigid body used in Topas z-matrx foruation
   
 rigid             
prm !cc  1.53000
prm !ccc  112       
z_matrix H
z_matrix C1   H   0.70
z_matrix C2   C1  1.40   H  120
z_matrix C3   C2  1.40   C1 120   H   0
z_matrix H3   C3  0.95   C2 120   C1 180
z_matrix C4   C1  1.40   C2 120   C3 180
z_matrix C5   C4  1.40   C1 120   C2 180
z_matrix H5   C5  0.95   C4 120   C1 180
z_matrix C6   C2  1.48   C1 120   H  180
z_matrix C7   C4  1.48   C1 120   H  180
z_matrix O1   C6  1.21   C2 120   C1 180
z_matrix O2   C7  1.21   C4 120   C1 180
z_matrix N    C6  1.40   C2 120   C1   0
z_matrix C8   N   1.48   C6 120   C2 180
z_matrix H81  C8  0.95   N  109.5 C6 210
z_matrix H82  C8  0.95   N  109.5 C6 330
z_matrix C9   C8  =cc;  N  =ccc; C6  90
z_matrix H91  C9  0.95   C8 109.5 N   60
z_matrix H92  C9  0.95   C8 109.5 N  -60
z_matrix C10  C9   =cc;   C8 =ccc; N  180
z_matrix H101  C10  0.95  C9 109.5 C8   60
z_matrix H102  C10  0.95  C9 109.5 C8  -60
z_matrix C11   C10   =cc;  C9 =ccc; C8  180
z_matrix H111  C11  0.95  C10 109.5 C9   60
z_matrix H112  C11  0.95  C10 109.5 C9  -60
z_matrix C12   C11   =cc;  C10 =ccc; C9  180
z_matrix H121  C12  0.95  C11 109.5 C10   60
z_matrix H122  C12  0.95  C11 109.5 C10  -60
z_matrix C13   C12   =cc;  C11 109.5 C10  180
z_matrix H131  C13  0.95  C12 109.5 C11   60
z_matrix H132  C13  0.95  C12 109.5 C11  -60
z_matrix C14   C13   =cc;  C12 =ccc; C11  180
z_matrix H141  C14  0.95  C13 109.5 C12   60
z_matrix H142  C14  0.95  C13 109.5 C12  -60
z_matrix C15   C14   =cc;  C13 =ccc; C12  180
z_matrix H151  C15  0.95  C14 109.5 C13   60
z_matrix H152  C15  0.95  C14 109.5 C13  -60
z_matrix H153  C15  0.95  C14 109.5 C13  180
   	

Rotate_about_points(@  37.00958`_0.62967 , C13,  C14, "H141 H142 C15 H151 H152 H153")
Rotate_about_points(@  41.00939`_1.04410 , C12,  C13, "H131 H132 C14 H141 H142 C15 H151 H152 H153")
Rotate_about_points(@ -9.64881`_1.15171, C11,  C12, "H121 H122 C13 H131 H132 C14 H141 H142 C15 H151 H152 H153")
Rotate_about_points(@ -7.01228`_0.84320 , C10,  C11, "H111 H112 C12 H121 H122 C13 H131 H132 C14 H141 H142 C15 H151 H152 H153")
Rotate_about_points(@ -7.00661`_0.98128 , C9 ,  C10, "H101 H102 C11 H111 H112 C12 H121 H122 C13 H131 H132 C14 H141 H142 C15 H151 H152 H153")
Rotate_about_points(@  11.75274`_0.64318 , C8 ,  C9 , "H91  H92  C10 H101 H102 C11 H111 H112 C12 H121 H122 C13 H131 H132 C14 H141 H142 C15 H151 H152 H153")
Rotate_about_points(@  12.93050`_0.43094 , N  ,  C8 , "H81  H82  C9  H91  H92  C10 H101 H102 C11 H111 H112 C12 H121 H122 C13 H131 H132 C14 H141 H142 C15 H151 H152 H153")

Rotate_about_axies (@ -7.46763`_0.06254 ,     @  33.50678`_0.07660 ,  @  223.52665`_0.08766 )
Translate(0.5, 0.5, 0.5)

;

# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     ?
_pd_proc_ls_prof_R_factor        0.063
_pd_proc_ls_prof_wR_factor       0.089
_pd_proc_ls_prof_wR_expected     0.007
_refine_ls_R_I_factor            0.046 #R(Bragg)

_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc # '1/[Y~i~]'
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   13.2

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        92
_pd_proc_2theta_range_inc        0.02

loop_
_pd_proc_wavelength
1.540562
1.544390

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

_atom_site_U_iso_or_equiv        0.21

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

C1 C 2 0.4542(2) 0.46418(13) 0.526979(19) 1 16.8(2)
C2 C 2 0.3004(6) 0.3073(4) 0.52863(9) 1 16.8(2)
C3 C 2 0.2383(7) 0.2220(4) 0.47633(13) 1 16.8(2)
H3 H 2 0.1340(10) 0.1155(6) 0.47745(18) 1 16.8(2)
C4 C 2 0.5163(5) 0.5494(3) 0.579281(19) 1 16.8(2)
C5 C 2 0.6700(7) 0.7063(3) 0.57763(9) 1 16.8(2)
H5 H 2 0.7122(9) 0.7642(5) 0.61312(12) 1 16.8(2)
C6 C 2 0.2035(10) 0.2315(6) 0.58567(13) 1 16.8(2)
C7 C 2 0.4194(9) 0.4737(5) 0.63632(2) 1 16.8(2)
O1 O 2 0.0706(13) 0.0959(8) 0.5871(2) 1 16.8(2)
O2 O 2 0.4731(11) 0.5474(6) 0.681526(17) 1 16.8(2)
N N 2 0.2656(11) 0.3168(6) 0.63798(10) 1 16.8(2)
C8 C 2 0.1687(15) 0.2411(9) 0.69502(14) 1 16.8(2)
H81 H 2 0.089(2) 0.3584(10) 0.71864(17) 1 16.8(2)
H82 H 2 0.0265(19) 0.1655(14) 0.68847(19) 1 16.8(2)
C9 C 2 0.4173(19) 0.0941(16) 0.7288(2) 1 16.8(2)
H91 H 2 0.516(2) 0.176(2) 0.7504(4) 1 16.8(2)
H92 H 2 0.548(3) 0.011(2) 0.7018(3) 1 16.8(2)
C10 C 2 0.311(3) -0.056(2) 0.7720(6) 1 16.8(2)
H101 H 2 0.221(5) -0.145(2) 0.7509(10) 1 16.8(2)
H102 H 2 0.176(3) 0.024(3) 0.7987(7) 1 16.8(2)
C11 C 2 0.558(3) -0.196(4) 0.8076(9) 1 16.8(2)
H111 H 2 0.684(4) -0.114(5) 0.8199(9) 1 16.8(2)
H112 H 2 0.662(5) -0.307(4) 0.7839(13) 1 16.8(2)
C12 C 2 0.448(4) -0.296(6) 0.8624(12) 1 16.8(2)
H121 H 2 0.278(5) -0.338(6) 0.8531(16) 1 16.8(2)
H122 H 2 0.407(7) -0.196(7) 0.8925(9) 1 16.8(2)
C13 C 2 0.680(5) -0.490(7) 0.8834(19) 1 16.8(2)
H131 H 2 0.775(6) -0.455(9) 0.9166(19) 1 16.8(2)
H132 H 2 0.817(7) -0.533(7) 0.853(2) 1 16.8(2)
C14 C 2 0.551(9) -0.676(7) 0.901(3) 1 16.8(2)
H141 H 2 0.573(13) -0.770(6) 0.870(3) 1 16.8(2)
H142 H 2 0.352(8) -0.625(8) 0.910(3) 1 16.8(2)
C15 C 2 0.701(9) -0.800(10) 0.955(3) 1 16.8(2)
H151 H 2 0.679(9) -0.709(13) 0.987(3) 1 16.8(2)
H152 H 2 0.900(9) -0.854(11) 0.947(4) 1 16.8(2)
H153 H 2 0.615(11) -0.914(11) 0.965(4) 1 16.8(2)

####################################################################### 
# 
# 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_NDI10
_database_code_depnum_ccdc_archive 'CCDC 1972224'
_audit_update_record             
;
2019-12-15 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;
_iucr_compatibility_tag          ?

#==============================================================================

#data_Compound_1

_chemical_name_systematic        ?
_chemical_name_common            NDI10
#   'N,N'-Didecyl-1,4,5,8-naphthalenetetracarboxylic 1,8:4,5-diimide '
_chemical_formula_moiety         'C34 H46 N2 O4'
_chemical_formula_structural     'C34 H46 N2 O4'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C34 H46 N2 O4'
_chemical_formula_weight         546.64
_chemical_melting_point          ?
_chemical_compound_source        'chemical synthesis'

loop_
_atom_type_symbol
_atom_type_description
#   _atom_type_scat_dispersion_real
#   _atom_type_scat_dispersion_imag
_atom_type_scat_source

C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'

#==============================================================================

# POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '	-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   4.75018(31)
_cell_length_b                   6.55031(52)
_cell_length_c                   25.79067(67)
_cell_angle_alpha                94.3601(40)
_cell_angle_beta                 95.1830(58)
_cell_angle_gamma                104.4276(69)
_cell_volume                     769.946(86)

_cell_formula_units_Z            1
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             296
_exptl_crystal_description       powders


# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              20 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.02 # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
; packed powder pellet
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     plate-like
_pd_char_colour                  yellow # use ICDD colour descriptions



# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    0.606 #mm-1'
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_detector_type            'Bruker AXS Lynxeye linear PSD'
_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

loop_
_diffrn_radiation_type
'Cu K\a'
_diffrn_radiation_wavelength     1.5418
#   CuK\a~1~ 1.54056
#   CuK\a~2~ 1.54439
_diffrn_radiation_monochromator  'Nickel filter'

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        4351
_pd_meas_2theta_range_min        3
_pd_meas_2theta_range_max        92
_pd_meas_2theta_range_inc        0.02

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       
;
 TOPAS-R v. 3.0, Bruker AXS, 2005, Karlsruhe, Germany
;
_computing_data_reduction        ?
_computing_structure_solution    
;
 TOPAS-R v. 3.0, Bruker AXS, 2005, Karlsruhe, Germany
;
_computing_structure_refinement  
;
 TOPAS-R v. 3.0, Bruker AXS, 2005, Karlsruhe, Germany
;
_computing_molecular_graphics    ?
_computing_publication_material  ?

#==============================================================================

# REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.


_pd_proc_ls_special_details      
; Rigid body used in Topas z-matrx foruation
   
 rigid             
 prm !cc  1.53000 
 prm !ccc  112.00000             
z_matrix H
z_matrix C1   H   0.70
z_matrix C2   C1  1.40   H  120
z_matrix C3   C2  1.40   C1 120   H   0
z_matrix H3   C3  0.95   C2 120   C1 180
z_matrix C4   C1  1.40   C2 120   C3 180
z_matrix C5   C4  1.40   C1 120   C2 180
z_matrix H5   C5  0.95   C4 120   C1 180
z_matrix C6   C2  1.48   C1 120   H  180
z_matrix C7   C4  1.48   C1 120   H  180
z_matrix O1   C6  1.21   C2 120   C1 180
z_matrix O2   C7  1.21   C4 120   C1 180
z_matrix N    C6  1.40   C2 120   C1   0
z_matrix C8   N   1.48   C6 120   C2 180
z_matrix H81  C8  0.95   N  109.5 C6 210
z_matrix H82  C8  0.95   N  109.5 C6 330
z_matrix C9   C8  =cc;   N  109.5 C6  90
z_matrix H91  C9  0.95   C8 109.5 N   60
z_matrix H92  C9  0.95   C8 109.5 N  -60
z_matrix C10  C9  =cc;   C8 =ccc; N  180
z_matrix H101  C10  0.95  C9 109.5 C8   60
z_matrix H102  C10  0.95  C9 109.5 C8  -60
z_matrix C11   C10  =cc;  C9 =ccc; C8  180
z_matrix H111  C11  0.95  C10 109.5 C9   60
z_matrix H112  C11  0.95  C10 109.5 C9  -60
z_matrix C12   C11  =cc;  C10 =ccc; C9  180
z_matrix H121  C12  0.95  C11 109.5 C10   60
z_matrix H122  C12  0.95  C11 109.5 C10  -60
z_matrix C13   C12  =cc;  C11 =ccc; C10  180
z_matrix H131  C13  0.95  C12 109.5 C11   60
z_matrix H132  C13  0.95  C12 109.5 C11  -60
z_matrix C14   C13  =cc;  C12 =ccc; C11  180
z_matrix H141  C14  0.95  C13 109.5 C12   60
z_matrix H142  C14  0.95  C13 109.5 C12  -60
z_matrix C15   C14  =cc;  C13 =ccc; C12  180
z_matrix H151  C15  0.95  C14 109.5 C13   60
z_matrix H152  C15  0.95  C14 109.5 C13  -60
z_matrix C16   C15  =cc;  C14 =ccc; C13  180
z_matrix H161  C16  0.95  C15 109.5 C14   60
z_matrix H162  C16  0.95  C15 109.5 C14  -60
z_matrix C17   C16  =cc;  C15 =ccc; C14  180
z_matrix H171  C17  0.95  C16 109.5 C15   60
z_matrix H172  C17  0.95  C16 109.5 C15  -60
z_matrix H173  C17  0.95  C16 109.5 C15  180
   
Rotate_about_points(@  2.61391`_0.77783 , C15,  C16, "H161 H162 C17 H171 H172 H173")
Rotate_about_points(@  3.78886`_0.80899 , C14,  C15, "H151 H152 C16 H161 H162 C17 H171 H172 H173")
Rotate_about_points(@  2.74562`_0.82955 , C13,  C14, "H141 H142 C15 H151 H152 C16 H161 H162 C17 H171 H172 H173")
Rotate_about_points(@  3.67437`_0.82273 , C12,  C13, "H131 H132 C14 H141 H142 C15 H151 H152 C16 H161 H162 C17 H171 H172 H173")
Rotate_about_points(@  0.83838`_0.83152 , C11,  C12, "H121 H122 C13 H131 H132 C14 H141 H142 C15 H151 H152 C16 H161 H162 C17 H171 H172 H173")
Rotate_about_points(@  12.20423`_0.79973 , C10,  C11, "H111 H112 C12 H121 H122 C13 H131 H132 C14 H141 H142 C15 H151 H152 C16 H161 H162 C17 H171 H172 H173")
Rotate_about_points(@  1.76672`_0.66655 , C9 ,  C10, "H101 H102 C11 H111 H112 C12 H121 H122 C13 H131 H132 C14 H141 H142 C15 H151 H152 C16 H161 H162 C17 H171 H172 H173")
Rotate_about_points(@  11.78170`_0.60470 , C8 ,  C9 , "H91  H92  C10 H101 H102 C11 H111 H112 C12 H121 H122 C13 H131 H132 C14 H141 H142 C15 H151 H152 C16 H161 H162 C17 H171 H172 H173")
Rotate_about_points(@  183.21022`_0.33075 , N  ,  C8 , "H81  H82  C9  H91  H92  C10 H101 H102 C11 H111 H112 C12 H121 H122 C13 H131 H132 C14 H141 H142 C15 H151 H152 C16 H161 H162 C17 H171 H172 H173")
Rotate_about_axies (@ -8.76015`_0.09947,  @  143.17841`_0.08111 ,  @ -77.06628`_0.15631 )
Translate(0.5, 0.5, 0.5)

;

# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     ?
_pd_proc_ls_prof_R_factor        0.061
_pd_proc_ls_prof_wR_factor       0.087
_pd_proc_ls_prof_wR_expected     0.008
_refine_ls_R_I_factor            0.041 #R(Bragg)

_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc # '1/[Y~i~]'
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   11.1

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        92
_pd_proc_2theta_range_inc        0.02

loop_
_pd_proc_wavelength
1.540562
1.544390

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

_atom_site_U_iso_or_equiv        0.085

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

C1 C 2 0.5270(3) 0.45905(19) 0.475618(16) 1 2.19(13)
C2 C 2 0.4289(5) 0.5345(5) 0.42983(3) 1 2.19(13)
C3 C 2 0.2766(9) 0.6918(7) 0.43280(10) 1 2.19(13)
H3 H 2 0.2099(12) 0.7429(10) 0.40173(13) 1 2.19(13)
C4 C 2 0.6793(10) 0.3017(6) 0.47264(9) 1 2.19(13)
C5 C 2 0.7775(13) 0.2263(8) 0.51844(13) 1 2.19(13)
H5 H 2 0.8809(18) 0.1196(11) 0.51642(19) 1 2.19(13)
C6 C 2 0.4860(10) 0.4479(8) 0.378275(13) 1 2.19(13)
C7 C 2 0.7365(16) 0.2152(9) 0.42109(13) 1 2.19(13)
O1 O 2 0.4012(11) 0.5130(10) 0.33870(3) 1 2.19(13)
O2 O 2 0.868(2) 0.0792(13) 0.41852(19) 1 2.19(13)
N N 2 0.6383(15) 0.2906(10) 0.37530(8) 1 2.19(13)
C8 C 2 0.696(2) 0.2040(14) 0.32375(12) 1 2.19(13)
H81 H 2 0.710(2) 0.3094(16) 0.30007(11) 1 2.19(13)
H82 H 2 0.874(2) 0.1625(19) 0.32750(17) 1 2.19(13)
C9 C 2 0.444(3) 0.0115(16) 0.3025(2) 1 2.19(13)
H91 H 2 0.276(3) 0.057(2) 0.2914(5) 1 2.19(13)
H92 H 2 0.401(4) -0.0800(16) 0.3292(3) 1 2.19(13)
C10 C 2 0.521(4) -0.115(2) 0.2558(5) 1 2.19(13)
H101 H 2 0.664(5) -0.185(3) 0.2674(9) 1 2.19(13)
H102 H 2 0.596(5) -0.021(3) 0.2310(5) 1 2.19(13)
C11 C 2 0.253(5) -0.282(3) 0.2283(7) 1 2.19(13)
H111 H 2 0.131(5) -0.215(5) 0.2083(7) 1 2.19(13)
H112 H 2 0.147(6) -0.355(3) 0.2537(8) 1 2.19(13)
C12 C 2 0.339(6) -0.445(4) 0.1914(12) 1 2.19(13)
H121 H 2 0.471(8) -0.508(4) 0.2103(17) 1 2.19(13)
H122 H 2 0.432(7) -0.376(6) 0.1639(12) 1 2.19(13)
C13 C 2 0.074(7) -0.621(6) 0.1670(16) 1 2.19(13)
H131 H 2 -0.059(8) -0.562(8) 0.1473(15) 1 2.19(13)
H132 H 2 -0.021(9) -0.692(5) 0.1939(19) 1 2.19(13)
C14 C 2 0.160(9) -0.785(7) 0.130(2) 1 2.19(13)
H141 H 2 0.284(11) -0.852(7) 0.150(3) 1 2.19(13)
H142 H 2 0.261(10) -0.716(9) 0.104(2) 1 2.19(13)
C15 C 2 -0.106(10) -0.955(10) 0.104(3) 1 2.19(13)
H151 H 2 -0.222(11) -0.893(12) 0.081(3) 1 2.19(13)
H152 H 2 -0.220(12) -1.018(9) 0.130(3) 1 2.19(13)
C16 C 2 -0.019(12) -1.131(11) 0.072(4) 1 2.19(13)
H161 H 2 0.096(15) -1.196(10) 0.094(4) 1 2.19(13)
H162 H 2 0.092(13) -1.073(14) 0.045(4) 1 2.19(13)
C17 C 2 -0.285(13) -1.303(14) 0.046(5) 1 2.19(13)
H171 H 2 -0.402(13) -1.241(17) 0.023(4) 1 2.19(13)
H172 H 2 -0.398(16) -1.365(12) 0.072(5) 1 2.19(13)
H173 H 2 -0.222(15) -1.409(15) 0.026(5) 1 2.19(13)

