# 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_twin5
_database_code_depnum_ccdc_archive 'CCDC 1943651'
loop_
_audit_author_name
_audit_author_address
'Simon J. Teat'
;Advanced Light Source, Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-07-27 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H17 Cu2 I3 N4'
_chemical_formula_weight         713.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0066 0.0035
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cu Cu 0.3201 1.3305
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
I I -0.3983 1.9061
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.0727(9)
_cell_length_b                   13.2826(7)
_cell_length_c                   18.0067(9)
_cell_angle_alpha                90
_cell_angle_beta                 117.938(3)
_cell_angle_gamma                90
_cell_volume                     3607.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9088
_cell_measurement_theta_min      2.6276
_cell_measurement_theta_max      29.1447

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.626
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    7.960
_shelx_estimated_absorpt_T_min   0.381
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   'TWINABS 2012/1 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7293
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            8897
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.786
_diffrn_reflns_theta_max         29.153
_diffrn_reflns_theta_full        25.950
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8897
_reflns_number_gt                8310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen atoms
 were placed geometrically, constrained and refined using a riding
 model. 
 A single crystal could not be found and therefore the data were collected
 on a twin. CELL_NOW was used to determined the orientation matrices and
 the domains were related by a 180 deg rotation around the recipocal axis
 1 0 0. The integration was preformed with both matrice. TWINABS was used
 to produce a merged HKLF4 for structure solution and initial refinement,
 and HKLF5 file for final structure refinement. The HKLF5 file contained
 the merged reflections first component and those that overlapped with the
 second component were split into 2 reflection. 
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+69.2985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8897
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1324
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
I1 I 0.31019(4) 0.84563(5) 0.37776(4) 0.01226(13) Uani 1 1 d . . . . .
Cu1 Cu 0.28596(8) 0.72299(10) 0.25299(8) 0.0151(2) Uani 1 1 d . . . . .
N1 N 0.3609(5) 0.5144(7) 0.3125(6) 0.0151(16) Uani 1 1 d . . . . .
C1 C 0.4392(6) 0.4634(8) 0.3577(7) 0.016(2) Uani 1 1 d . . . . .
I2 I 0.29012(4) 0.83660(5) 0.13541(4) 0.01500(14) Uani 1 1 d . . . . .
Cu2 Cu 0.23703(8) 0.45551(10) 0.26087(8) 0.0151(2) Uani 1 1 d . . . . .
N2 N 0.3810(5) 0.6071(7) 0.2992(5) 0.0139(16) Uani 1 1 d . . . . .
C2 C 0.4543(7) 0.3656(9) 0.3876(7) 0.021(2) Uani 1 1 d . . . . .
H2A H 0.406480 0.321343 0.377288 0.025 Uiso 1 1 calc R U . . .
I3 I 0.14193(4) 0.61986(5) 0.21844(4) 0.01464(14) Uani 1 1 d . . . . .
Cu3 Cu 0.73285(8) 0.25066(10) 0.26080(8) 0.0161(2) Uani 1 1 d . . . . .
C3 C 0.5412(8) 0.3346(11) 0.4330(8) 0.031(3) Uani 1 1 d . . . . .
H3A H 0.553918 0.268211 0.455165 0.037 Uiso 1 1 calc R U . . .
N3 N 0.4699(5) 0.6149(7) 0.3342(6) 0.0174(18) Uani 1 1 d . . . . .
I4 I 0.71606(4) 0.13751(5) 0.13218(4) 0.01629(14) Uani 1 1 d . . . . .
Cu4 Cu 0.76231(8) 0.51684(10) 0.24101(9) 0.0162(2) Uani 1 1 d . . . . .
N4 N 0.5922(5) 0.8592(6) 0.4239(5) 0.0132(16) Uani 1 1 d . . . . .
C4 C 0.6106(8) 0.3997(10) 0.4465(11) 0.040(4) Uani 1 1 d . . . . .
H4A H 0.669581 0.375478 0.477818 0.048 Uiso 1 1 calc R U . . .
I5 I 0.73146(4) 0.12890(5) 0.37596(4) 0.01442(13) Uani 1 1 d . . . . .
N5 N 0.6414(6) 0.4502(6) 0.2031(5) 0.0148(17) Uani 1 1 d . . . . .
C5 C 0.5988(7) 0.4971(9) 0.4172(9) 0.027(3) Uani 1 1 d . . . . .
H5A H 0.646822 0.540567 0.426775 0.033 Uiso 1 1 calc R U . . .
I6 I 0.87294(4) 0.36726(5) 0.30693(4) 0.01331(13) Uani 1 1 d . . . . .
N6 N 0.6302(5) 0.3576(6) 0.2226(5) 0.0121(15) Uani 1 1 d . . . . .
C6 C 0.5097(7) 0.5270(8) 0.3718(7) 0.019(2) Uani 1 1 d . . . . .
C7 C 0.5114(7) 0.7096(8) 0.3301(7) 0.018(2) Uani 1 1 d . . . . .
H7A H 0.467590 0.753383 0.285456 0.021 Uiso 1 1 calc R U . . .
H7B H 0.561041 0.696625 0.317568 0.021 Uiso 1 1 calc R U . . .
N7 N 0.5451(5) 0.3489(7) 0.2074(5) 0.0153(17) Uani 1 1 d . . . . .
N8 N 0.4425(6) 0.1656(7) 0.0833(6) 0.0172(18) Uani 1 1 d . . . . .
C8 C 0.5455(6) 0.7606(8) 0.4161(6) 0.0147(19) Uani 1 1 d . . . . .
H8A H 0.494753 0.772362 0.427305 0.018 Uiso 1 1 calc R U . . .
H8B H 0.586881 0.714075 0.459876 0.018 Uiso 1 1 calc R U . . .
C9 C 0.6782(6) 0.8448(8) 0.4230(7) 0.0159(19) Uani 1 1 d . . . . .
H9A H 0.667457 0.815013 0.369285 0.024 Uiso 1 1 calc R U . . .
H9B H 0.707707 0.910019 0.430184 0.024 Uiso 1 1 calc R U . . .
H9C H 0.716112 0.799775 0.469074 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6084(8) 0.9045(11) 0.5056(8) 0.030(3) Uani 1 1 d . . . . .
H10A H 0.551666 0.913922 0.506037 0.046 Uiso 1 1 calc R U . . .
H10B H 0.646229 0.859502 0.551663 0.046 Uiso 1 1 calc R U . . .
H10C H 0.637825 0.969746 0.512774 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5337(7) 0.9288(8) 0.3545(8) 0.023(2) Uani 1 1 d . . . . .
H11A H 0.477376 0.937691 0.355696 0.034 Uiso 1 1 calc R U . . .
H11B H 0.563083 0.994175 0.362008 0.034 Uiso 1 1 calc R U . . .
H11C H 0.522489 0.899937 0.300270 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5626(6) 0.5008(8) 0.1743(7) 0.0143(19) Uani 1 1 d . . . . .
C13 C 0.5408(7) 0.5993(8) 0.1457(7) 0.018(2) Uani 1 1 d . . . . .
H13A H 0.582912 0.643792 0.142933 0.021 Uiso 1 1 calc R U . . .
C14 C 0.4552(7) 0.6288(8) 0.1215(7) 0.020(2) Uani 1 1 d . . . . .
H14A H 0.438000 0.695562 0.101570 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3920(7) 0.5638(9) 0.1253(7) 0.021(2) Uani 1 1 d . . . . .
H15A H 0.333793 0.587974 0.108772 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4129(6) 0.4657(8) 0.1525(7) 0.016(2) Uani 1 1 d . . . . .
H16A H 0.370111 0.421114 0.153990 0.020 Uiso 1 1 calc R U . . .
C17 C 0.5005(6) 0.4348(8) 0.1778(7) 0.0156(19) Uani 1 1 d . . . . .
C18 C 0.5116(6) 0.2565(8) 0.2271(7) 0.016(2) Uani 1 1 d . . . . .
H18A H 0.451230 0.270000 0.219439 0.020 Uiso 1 1 calc R U . . .
H18B H 0.549678 0.240514 0.287234 0.020 Uiso 1 1 calc R U . . .
C19 C 0.5075(7) 0.1641(8) 0.1755(6) 0.0143(19) Uani 1 1 d . . . . .
H19A H 0.567365 0.153017 0.181194 0.017 Uiso 1 1 calc R U . . .
H19B H 0.493502 0.105251 0.200952 0.017 Uiso 1 1 calc R U . . .
C20 C 0.4663(8) 0.2407(9) 0.0357(7) 0.022(2) Uani 1 1 d . . . . .
H20A H 0.465706 0.308401 0.057057 0.033 Uiso 1 1 calc R U . . .
H20B H 0.525698 0.225828 0.042921 0.033 Uiso 1 1 calc R U . . .
H20C H 0.423223 0.237201 -0.024056 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3495(7) 0.1853(10) 0.0672(7) 0.025(2) Uani 1 1 d . . . . .
H21A H 0.333067 0.136302 0.098214 0.037 Uiso 1 1 calc R U . . .
H21B H 0.345498 0.253501 0.085947 0.037 Uiso 1 1 calc R U . . .
H21C H 0.308978 0.179042 0.006906 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4439(9) 0.0630(10) 0.0497(8) 0.030(3) Uani 1 1 d . . . . .
H22A H 0.428316 0.012648 0.080441 0.046 Uiso 1 1 calc R U . . .
H22B H 0.400862 0.060182 -0.010115 0.046 Uiso 1 1 calc R U . . .
H22C H 0.503338 0.048809 0.056862 0.046 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
I1 Cu1 2.6460(14) . ?
I1 Cu2 2.6693(15) 2 ?
Cu1 N2 2.105(8) . ?
Cu1 I3 2.6223(14) . ?
Cu1 I2 2.6279(14) . ?
N1 N2 1.329(12) . ?
N1 C1 1.375(13) . ?
N1 Cu2 2.027(8) . ?
C1 C2 1.384(15) . ?
C1 C6 1.393(14) . ?
I2 Cu2 2.6475(14) 2 ?
Cu2 I3 2.6120(14) . ?
N2 N3 1.348(11) . ?
C2 C3 1.380(16) . ?
C2 H2A 0.9500 . ?
Cu3 N6 2.105(8) . ?
Cu3 I6 2.6358(14) . ?
Cu3 I5 2.6387(14) . ?
Cu3 I4 2.6614(15) . ?
C3 C4 1.393(18) . ?
C3 H3A 0.9500 . ?
N3 C6 1.361(13) . ?
N3 C7 1.462(13) . ?
I4 Cu4 2.6700(15) 2_645 ?
Cu4 N5 2.048(9) . ?
Cu4 I6 2.6121(14) . ?
Cu4 I5 2.6216(15) 2_655 ?
N4 C9 1.488(12) . ?
N4 C10 1.490(14) . ?
N4 C11 1.498(13) . ?
N4 C8 1.505(12) . ?
C4 C5 1.376(17) . ?
C4 H4A 0.9500 . ?
N5 N6 1.318(12) . ?
N5 C12 1.370(13) . ?
C5 C6 1.405(14) . ?
C5 H5A 0.9500 . ?
N6 N7 1.351(11) . ?
C7 C8 1.533(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N7 C17 1.336(13) . ?
N7 C18 1.467(13) . ?
N8 C20 1.491(14) . ?
N8 C22 1.496(15) . ?
N8 C21 1.498(13) . ?
N8 C19 1.504(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.391(14) . ?
C12 C17 1.400(13) . ?
C13 C14 1.371(15) . ?
C13 H13A 0.9500 . ?
C14 C15 1.409(15) . ?
C14 H14A 0.9500 . ?
C15 C16 1.379(16) . ?
C15 H15A 0.9500 . ?
C16 C17 1.404(13) . ?
C16 H16A 0.9500 . ?
C18 C19 1.520(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
Cu1 I1 Cu2 71.58(4) . 2 ?
N2 Cu1 I3 100.1(2) . . ?
N2 Cu1 I2 115.6(2) . . ?
I3 Cu1 I2 119.02(5) . . ?
N2 Cu1 I1 109.2(2) . . ?
I3 Cu1 I1 106.22(5) . . ?
I2 Cu1 I1 106.15(5) . . ?
N2 N1 C1 107.6(8) . . ?
N2 N1 Cu2 125.2(6) . . ?
C1 N1 Cu2 126.7(7) . . ?
N1 C1 C2 130.2(10) . . ?
N1 C1 C6 109.0(9) . . ?
C2 C1 C6 120.8(10) . . ?
Cu1 I2 Cu2 72.21(4) . 2 ?
N1 Cu2 I3 100.6(3) . . ?
N1 Cu2 I2 113.4(3) . 2_545 ?
I3 Cu2 I2 114.50(5) . 2_545 ?
N1 Cu2 I1 115.6(3) . 2_545 ?
I3 Cu2 I1 108.02(5) . 2_545 ?
I2 Cu2 I1 104.92(5) 2_545 2_545 ?
N1 N2 N3 108.4(8) . . ?
N1 N2 Cu1 122.2(6) . . ?
N3 N2 Cu1 128.3(7) . . ?
C3 C2 C1 117.5(11) . . ?
C3 C2 H2A 121.2 . . ?
C1 C2 H2A 121.2 . . ?
Cu2 I3 Cu1 88.96(4) . . ?
N6 Cu3 I6 101.5(2) . . ?
N6 Cu3 I5 111.0(2) . . ?
I6 Cu3 I5 116.96(5) . . ?
N6 Cu3 I4 111.3(2) . . ?
I6 Cu3 I4 108.54(5) . . ?
I5 Cu3 I4 107.50(5) . . ?
C2 C3 C4 120.6(12) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
N2 N3 C6 110.9(9) . . ?
N2 N3 C7 120.6(8) . . ?
C6 N3 C7 128.6(8) . . ?
Cu3 I4 Cu4 71.30(4) . 2_645 ?
N5 Cu4 I6 103.0(2) . . ?
N5 Cu4 I5 113.1(2) . 2_655 ?
I6 Cu4 I5 120.27(5) . 2_655 ?
N5 Cu4 I4 105.0(2) . 2_655 ?
I6 Cu4 I4 106.69(5) . 2_655 ?
I5 Cu4 I4 107.75(5) 2_655 2_655 ?
C9 N4 C10 109.6(8) . . ?
C9 N4 C11 110.2(8) . . ?
C10 N4 C11 108.5(9) . . ?
C9 N4 C8 111.6(8) . . ?
C10 N4 C8 106.7(9) . . ?
C11 N4 C8 110.0(8) . . ?
C5 C4 C3 123.8(11) . . ?
C5 C4 H4A 118.1 . . ?
C3 C4 H4A 118.1 . . ?
Cu4 I5 Cu3 72.42(4) 2_645 . ?
N6 N5 C12 108.7(8) . . ?
N6 N5 Cu4 124.3(7) . . ?
C12 N5 Cu4 124.9(7) . . ?
C4 C5 C6 114.4(10) . . ?
C4 C5 H5A 122.8 . . ?
C6 C5 H5A 122.8 . . ?
Cu4 I6 Cu3 86.99(4) . . ?
N5 N6 N7 107.5(8) . . ?
N5 N6 Cu3 121.0(6) . . ?
N7 N6 Cu3 131.3(7) . . ?
N3 C6 C1 104.1(9) . . ?
N3 C6 C5 133.1(10) . . ?
C1 C6 C5 122.8(10) . . ?
N3 C7 C8 107.1(9) . . ?
N3 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
N3 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
C17 N7 N6 111.5(8) . . ?
C17 N7 C18 126.6(8) . . ?
N6 N7 C18 121.8(8) . . ?
C20 N8 C22 108.5(9) . . ?
C20 N8 C21 108.8(9) . . ?
C22 N8 C21 107.3(9) . . ?
C20 N8 C19 112.6(8) . . ?
C22 N8 C19 107.0(8) . . ?
C21 N8 C19 112.5(8) . . ?
N4 C8 C7 114.4(8) . . ?
N4 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
N4 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 130.3(9) . . ?
N5 C12 C17 107.8(9) . . ?
C13 C12 C17 121.9(9) . . ?
C14 C13 C12 116.5(10) . . ?
C14 C13 H13A 121.7 . . ?
C12 C13 H13A 121.7 . . ?
C13 C14 C15 122.4(10) . . ?
C13 C14 H14A 118.8 . . ?
C15 C14 H14A 118.8 . . ?
C16 C15 C14 121.3(10) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 116.7(9) . . ?
C15 C16 H16A 121.6 . . ?
C17 C16 H16A 121.6 . . ?
N7 C17 C12 104.4(9) . . ?
N7 C17 C16 134.5(10) . . ?
C12 C17 C16 121.1(10) . . ?
N7 C18 C19 116.0(9) . . ?
N7 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
N7 C18 H18B 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
N8 C19 C18 117.6(8) . . ?
N8 C19 H19A 107.9 . . ?
C18 C19 H19A 107.9 . . ?
N8 C19 H19B 107.9 . . ?
C18 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
N8 C20 H20A 109.5 . . ?
N8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         1.457
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.282

