# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_exp_1008_kcw3-2
_database_code_depnum_ccdc_archive 'CCDC 2000609'
loop_
_audit_author_name
_audit_author_address
'Daniel shem-tov'
;Tel Aviv university
Israel
;
_audit_update_record             
;
2020-05-02 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_audit_creation_date             2020-04-14
_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         'Cu2 I3, C7 H18 N'
_chemical_formula_sum            'C7 H18 Cu2 I3 N'
_chemical_formula_weight         624.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1Cu1i
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'

_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                   8.40300(10)
_cell_length_b                   10.49330(10)
_cell_length_c                   17.5405(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.5590(10)
_cell_angle_gamma                90
_cell_volume                     1546.06(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17091
_cell_measurement_temperature    293
_cell_measurement_theta_max      77.3430
_cell_measurement_theta_min      4.8970
_shelx_estimated_absorpt_T_max   0.082
_shelx_estimated_absorpt_T_min   0.029
_exptl_absorpt_coefficient_mu    50.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.577
_diffrn_reflns_theta_min         4.912
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 121.00   0.50    0.35    --   47.45  37.00  30.00  172
  2  ω     71.00 120.00   0.50    0.35    --   47.45 125.00 150.00   98
  3  ω     95.00 173.00   0.50    1.40    --  107.75  45.00  30.00  156
  4  ω    103.00 128.00   0.50    1.40    --  107.75 115.00 -52.00   50
  5  ω     71.00 120.00   0.50    0.35    --   47.45 125.00-120.00   98
  6  ω    120.00 178.00   0.50    1.40    --  107.75  15.00-120.00  116
  7  ω     95.00 177.00   0.50    1.40    --  107.75  15.00 -30.00  164
  8  ω     85.00 119.00   0.50    1.40    --  107.75 -30.00-150.00   68
  9  ω     80.00 114.00   0.50    1.40    --  107.75 -45.00-180.00   68
 10  ω     84.00 109.00   0.50    1.40    --  107.75 -94.00-180.00   50
 11  ω     71.00 106.00   0.50    1.40    --  107.75-125.00-180.00   70
 12  ω     36.00  72.00   0.50    1.40    --  107.75 -45.00-180.00   72
 13  ω     35.00 101.00   0.50    1.40    --  107.75 -94.00-120.00  132
 14  ω     88.00 117.00   0.50    1.40    --  107.75-125.00 -30.00   58
 15  ω     77.00 106.00   0.50    1.40    --  107.75 -94.00   0.00   58
 16  ω     75.00 109.00   0.50    1.40    --  107.75 -45.00   0.00   68
 17  ω     35.00 113.00   0.50    1.40    --  107.75-115.00-142.00  156
 18  ω     35.00  97.00   0.50    1.40    --  107.75 -94.00 -60.00  124
 19  ω     32.00 122.00   0.50    0.35    --   47.45-168.00  73.00  180
 20  ω     35.00 148.00   0.50    1.40    --  107.75-168.00  73.00  226
 21  ω     35.00 107.00   0.50    1.40    --  107.75 -94.00  30.00  144
 22  ω     38.00  63.00   0.50    1.40    --  107.75 -45.00   0.00   50
 23  ω     37.00 121.00   0.50    1.40    --  107.75 -45.00  60.00  168
 24  ω     36.00 100.00   0.50    1.40    --  107.75 -94.00  60.00  128
 25  ω      3.00  90.00   0.50    0.35    --   47.45-115.00-142.00  174
 26  ω     33.00  74.00   0.50    1.40    --  107.75 -30.00-150.00   82
 27  ω     43.00 120.00   0.50    0.35    --   47.45 168.00  91.00  154
 28  ω     43.00 158.00   0.50    1.40    --  107.75 168.00  91.00  230
 29  ω    -58.00 -33.00   0.50    1.40    -- -106.00 125.00  90.00   50
 30  ω    -90.00  -3.00   0.50    0.35    --  -47.45 115.00 -52.00  174
 31  ω   -122.00 -31.00   0.50    0.35    --  -47.45 168.00  91.00  182
 32  ω   -112.00 -33.00   0.50    1.40    -- -106.00 115.00 -52.00  158
 33  ω   -122.00 -33.00   0.50    1.40    -- -106.00  61.00  30.00  178
 34  ω   -117.00 -90.00   0.50    1.40    -- -106.00 125.00  90.00   54
 35  ω   -147.00 -33.00   0.50    1.40    -- -106.00 168.00  91.00  228
 36  ω   -117.00 -33.00   0.50    1.40    -- -106.00  61.00-150.00  168
 37  ω   -120.00 -25.00   0.50    0.35    --  -47.45 -77.00  60.00  190
 38  ω   -120.00 -43.00   0.50    0.35    --  -47.45-168.00  73.00  154
 39  ω   -120.00 -70.00   0.50    0.35    --  -47.45-125.00 -60.00  100
 40  ω   -124.00 -99.00   0.50    1.40    -- -106.00-168.00  73.00   50
 41  ω   -123.00 -89.00   0.50    1.40    -- -106.00 -61.00 150.00   68
 42  ω   -130.00 -92.00   0.50    1.40    -- -106.00 -15.00  90.00   76
 43  ω   -175.00-149.00   0.50    1.40    -- -106.00 -45.00 120.00   52
 44  ω   -168.00-127.00   0.50    1.40    -- -106.00 -61.00 150.00   82
 45  ω   -171.00-135.00   0.50    1.40    -- -106.00 -15.00  90.00   72
 46  ω   -177.00 -94.00   0.50    1.40    -- -106.00 -45.00   0.00  166
 47  ω   -177.00 -77.00   0.50    1.40    -- -106.00-115.00-142.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0601381000
_diffrn_orient_matrix_UB_12      0.0182244000
_diffrn_orient_matrix_UB_13      -0.0830286000
_diffrn_orient_matrix_UB_21      -0.0214828000
_diffrn_orient_matrix_UB_22      0.1436170000
_diffrn_orient_matrix_UB_23      0.0147072000
_diffrn_orient_matrix_UB_31      0.1719532000
_diffrn_orient_matrix_UB_32      0.0243212000
_diffrn_orient_matrix_UB_33      -0.0246790000
_diffrn_oxdiff_digest_frames     
;
014883efdc2bf9e5bccbc4dd0fe4d87c9e0011916f0
;
_diffrn_oxdiff_digest_hkl        
;
01b14c36df7b461ffdfb57958fec7e9edae9b9
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2766
_reflns_number_total             3252
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_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         1.107
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.121
_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)+(0.0930P)²+4.5478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1706
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C2
 1.57 with sigma of 0.02
 C7-C6 = N1-C6
 1.57 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma
of 0.0001 and sigma for terminal atoms of 0.01
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C6(H6A,H6B)
5.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C)
;
_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
I3 I 0.35833(6) 0.34356(6) 0.43512(4) 0.0783(2) Uani 1 1 d . U . . .
I1 I 1.14286(7) 0.54978(8) 0.61113(3) 0.0864(3) Uani 1 1 d . U . . .
I2 I 0.75383(9) 0.26141(7) 0.59814(5) 0.0931(3) Uani 1 1 d . U . . .
Cu2 Cu 0.6186(2) 0.41548(19) 0.49705(13) 0.1058(6) Uani 1 1 d . U . . .
Cu1 Cu 0.8852(2) 0.4732(2) 0.54877(13) 0.1107(6) Uani 1 1 d . U . . .
N1 N 0.2647(19) 0.0212(13) 0.6570(7) 0.129(3) Uani 1 1 d D U . . .
C1 C 0.221(3) 0.156(2) 0.6494(13) 0.157(2) Uani 1 1 d . U . . .
H1A H 0.3144 0.2063 0.6384 0.189 Uiso 1 1 calc R . . . .
H1B H 0.1439 0.1667 0.6077 0.189 Uiso 1 1 calc R . . . .
C2 C 0.530(3) -0.068(2) 0.7204(16) 0.186(8) Uani 1 1 d D U . . .
H2A H 0.6136 -0.0445 0.6870 0.279 Uiso 1 1 calc GR . . . .
H2B H 0.4855 -0.1482 0.7049 0.279 Uiso 1 1 calc GR . . . .
H2C H 0.5715 -0.0738 0.7717 0.279 Uiso 1 1 calc GR . . . .
C3 C 0.154(3) 0.199(3) 0.7199(14) 0.175(7) Uani 1 1 d . U . . .
H3A H 0.0596 0.2480 0.7088 0.263 Uiso 1 1 calc GR . . . .
H3B H 0.2300 0.2499 0.7475 0.263 Uiso 1 1 calc GR . . . .
H3C H 0.1262 0.1259 0.7502 0.263 Uiso 1 1 calc GR . . . .
C4 C 0.404(3) 0.031(2) 0.7166(15) 0.169(2) Uani 1 1 d D U . . .
H4A H 0.4564 0.1119 0.7086 0.203 Uiso 1 1 calc R . . . .
H4B H 0.3575 0.0346 0.7665 0.203 Uiso 1 1 calc R . . . .
C5 C 0.340(3) -0.010(3) 0.5738(14) 0.184(6) Uani 1 1 d . U . . .
H5A H 0.2841 0.0376 0.5349 0.275 Uiso 1 1 calc GR . . . .
H5B H 0.3305 -0.0995 0.5633 0.275 Uiso 1 1 calc GR . . . .
H5C H 0.4508 0.0136 0.5746 0.275 Uiso 1 1 calc GR . . . .
C6 C 0.155(2) -0.083(2) 0.6771(14) 0.169(2) Uani 1 1 d D U . . .
H6A H 0.1378 -0.0811 0.7315 0.203 Uiso 1 1 calc R . . . .
H6B H 0.2041 -0.1643 0.6651 0.203 Uiso 1 1 calc R . . . .
C7 C -0.005(3) -0.072(3) 0.6337(17) 0.203(8) Uani 1 1 d D U . . .
H7A H 0.0130 -0.0682 0.5799 0.305 Uiso 1 1 calc GR . . . .
H7B H -0.0579 0.0045 0.6493 0.305 Uiso 1 1 calc GR . . . .
H7C H -0.0695 -0.1445 0.6448 0.305 Uiso 1 1 calc GR . . . .


_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
I3 Cu2 2.5307(16) . ?
I3 Cu2 2.799(2) 3_666 ?
I3 Cu1 2.828(2) 3_666 ?
I1 Cu2 2.821(2) 3_766 ?
I1 Cu1 2.819(2) 3_766 ?
I1 Cu1 2.5303(17) . ?
I2 Cu2 2.634(2) . ?
I2 Cu1 2.638(2) . ?
Cu2 I3 2.799(2) 3_666 ?
Cu2 I1 2.821(2) 3_766 ?
Cu2 Cu2 2.673(4) 3_666 ?
Cu2 Cu1 2.469(2) . ?
Cu1 I3 2.828(2) 3_666 ?
Cu1 I1 2.819(2) 3_766 ?
Cu1 Cu1 2.673(4) 3_766 ?
N1 C1 1.47(2) . ?
N1 C4 1.55(2) . ?
N1 C5 1.64(2) . ?
N1 C6 1.477(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C3 1.44(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C4 1.475(17) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.532(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
Cu2 I3 Cu2 59.95(7) . 3_666 ?
Cu2 I3 Cu1 111.94(6) . 3_666 ?
Cu2 I3 Cu1 52.05(5) 3_666 3_666 ?
Cu1 I1 Cu2 51.93(5) 3_766 3_766 ?
Cu1 I1 Cu2 111.44(7) . 3_766 ?
Cu1 I1 Cu1 59.69(8) . 3_766 ?
Cu2 I2 Cu1 55.85(5) . . ?
I3 Cu2 I3 120.05(7) . 3_666 ?
I3 Cu2 I1 97.30(6) 3_666 3_766 ?
I3 Cu2 I1 111.80(8) . 3_766 ?
I3 Cu2 I2 117.25(8) . . ?
I3 Cu2 Cu2 65.01(6) . 3_666 ?
I2 Cu2 I3 104.16(7) . 3_666 ?
I2 Cu2 I1 103.35(6) . 3_766 ?
I2 Cu2 Cu2 133.61(14) . 3_666 ?
Cu2 Cu2 I3 55.04(7) 3_666 3_666 ?
Cu2 Cu2 I1 118.99(12) 3_666 3_766 ?
Cu1 Cu2 I3 174.69(12) . . ?
Cu1 Cu2 I3 64.57(7) . 3_666 ?
Cu1 Cu2 I1 63.99(7) . 3_766 ?
Cu1 Cu2 I2 62.15(6) . . ?
Cu1 Cu2 Cu2 119.55(13) . 3_666 ?
I1 Cu1 I3 110.73(8) . 3_666 ?
I1 Cu1 I3 96.69(6) 3_766 3_666 ?
I1 Cu1 I1 120.31(8) . 3_766 ?
I1 Cu1 I2 119.10(8) . . ?
I1 Cu1 Cu1 65.52(6) . 3_766 ?
I2 Cu1 I3 103.28(7) . 3_666 ?
I2 Cu1 I1 103.31(7) . 3_766 ?
I2 Cu1 Cu1 134.67(15) . 3_766 ?
Cu2 Cu1 I3 63.38(7) . 3_666 ?
Cu2 Cu1 I1 173.66(13) . . ?
Cu2 Cu1 I1 64.08(7) . 3_766 ?
Cu2 Cu1 I2 62.00(6) . . ?
Cu2 Cu1 Cu1 118.67(13) . 3_766 ?
Cu1 Cu1 I3 117.24(12) 3_766 3_666 ?
Cu1 Cu1 I1 54.79(8) 3_766 3_766 ?
C1 N1 C4 100.4(15) . . ?
C1 N1 C5 102.4(15) . . ?
C1 N1 C6 125.5(18) . . ?
C4 N1 C5 108.0(16) . . ?
C6 N1 C4 110.5(15) . . ?
C6 N1 C5 108.8(17) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C3 C1 N1 109(2) . . ?
C3 C1 H1A 109.9 . . ?
C3 C1 H1B 109.9 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 107.2 . . ?
N1 C4 H4B 107.2 . . ?
C2 C4 N1 121(2) . . ?
C2 C4 H4A 107.2 . . ?
C2 C4 H4B 107.2 . . ?
H4A C4 H4B 106.8 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
N1 C6 C7 111.5(19) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 8.564
_oxdiff_exptl_absorpt_empirical_full_min 0.585
