# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_CH2Br2thin_a
_database_code_depnum_ccdc_archive 'CCDC 2077168'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H48 Br6 Cd I2 N12'
_chemical_formula_weight         1650.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.7962(17)
_cell_length_b                   11.1889(19)
_cell_length_c                   13.464(2)
_cell_angle_alpha                85.303(3)
_cell_angle_beta                 83.031(2)
_cell_angle_gamma                89.766(2)
_cell_volume                     1460.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    4483
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      23.87

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_F_000             790
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.580
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5966
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34842
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         29.090
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7737
_reflns_number_gt                4368
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0963P)²+2.4403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0030(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7737
_refine_ls_number_parameters     342
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.2062
_refine_ls_wR_factor_gt          0.1736
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_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
C1 C 1.1241(8) 0.0388(7) 0.4415(6) 0.0291(19) Uani 1 1 d . . . . .
N1 N 0.6544(6) 0.1128(6) 0.4235(5) 0.0246(14) Uani 1 1 d . . . . .
Br1 Br 0.38689(13) 0.01614(13) 0.84984(10) 0.0666(4) Uani 1 1 d . . . . .
Cd1 Cd 0.000000 0.500000 0.000000 0.0259(2) Uani 1 2 d S . P . .
I1 I 0.14047(5) 0.73116(5) -0.06840(4) 0.0339(2) Uani 1 1 d . . . . .
C2 C 1.2476(8) 0.0785(8) 0.3778(7) 0.035(2) Uani 1 1 d . . . . .
H2 H 1.333130 0.074999 0.404417 0.042 Uiso 1 1 calc R U . . .
N2 N 0.5804(7) 0.1283(7) 0.5132(5) 0.0354(17) Uani 1 1 d . . . . .
Br2 Br 0.66710(12) 0.15702(11) 0.85311(10) 0.0612(4) Uani 1 1 d . . . . .
C3 C 1.2441(9) 0.1204(9) 0.2816(7) 0.044(2) Uani 1 1 d . . . . .
H3 H 1.327274 0.144952 0.241419 0.053 Uiso 1 1 calc R U . . .
N3 N 0.5022(7) 0.2232(7) 0.5016(5) 0.0338(17) Uani 1 1 d . . . . .
C4 C 1.1194(9) 0.1286(10) 0.2395(8) 0.051(3) Uani 1 1 d . . . . .
H4 H 1.118590 0.157808 0.171346 0.061 Uiso 1 1 calc R U . . .
N4 N 0.5345(6) 0.4543(6) 0.2946(5) 0.0262(15) Uani 1 1 d . . . . .
C5 C 0.9992(9) 0.0941(9) 0.2974(7) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.915082 0.102759 0.269179 0.055 Uiso 1 1 calc R U . . .
N5 N 0.9183(7) 0.5879(6) 0.1585(5) 0.0284(15) Uani 1 1 d . . . . .
C6 C 0.9967(8) 0.0456(8) 0.3988(6) 0.031(2) Uani 1 1 d . . . . .
N6 N 0.2074(7) 0.4269(6) 0.0571(5) 0.0298(16) Uani 1 1 d . . . . .
C7 C 0.8744(8) 0.0052(8) 0.4577(6) 0.0295(19) Uani 1 1 d . . . . .
C8 C 0.7402(8) 0.0069(7) 0.4105(7) 0.0297(19) Uani 1 1 d . . . . .
H8A H 0.762874 -0.000935 0.337664 0.036 Uiso 1 1 calc R U . . .
H8B H 0.685351 -0.064592 0.439177 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6238(7) 0.1996(7) 0.3529(6) 0.0282(18) Uani 1 1 d . . . . .
H9 H 0.661327 0.210306 0.284340 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5260(7) 0.2682(7) 0.4036(6) 0.0255(17) Uani 1 1 d . . . . .
C11 C 0.4446(8) 0.3697(7) 0.3630(6) 0.0279(18) Uani 1 1 d . . . . .
H11A H 0.372797 0.338158 0.326173 0.033 Uiso 1 1 calc R U . . .
H11B H 0.398350 0.412485 0.419109 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6124(8) 0.5288(8) 0.3554(6) 0.0272(18) Uani 1 1 d . . . . .
H12A H 0.644419 0.477241 0.411170 0.033 Uiso 1 1 calc R U . . .
H12B H 0.550325 0.590039 0.385062 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8040(8) 0.5404(7) 0.2131(6) 0.0267(17) Uani 1 1 d . . . . .
H13 H 0.769458 0.467395 0.194353 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7343(8) 0.5904(7) 0.2937(6) 0.0273(18) Uani 1 1 d . . . . .
C15 C 0.7831(9) 0.6966(8) 0.3214(7) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.737523 0.733861 0.377050 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8996(9) 0.7477(9) 0.2665(7) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.934306 0.821657 0.283271 0.051 Uiso 1 1 calc R U . . .
C17 C 0.9649(9) 0.6911(8) 0.1875(7) 0.037(2) Uani 1 1 d . . . . .
H17 H 1.046510 0.726176 0.151730 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4563(9) 0.5310(7) 0.2274(6) 0.0302(19) Uani 1 1 d . . . . .
H18A H 0.518094 0.593343 0.189929 0.036 Uiso 1 1 calc R U . . .
H18B H 0.381900 0.571775 0.268082 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3942(7) 0.4579(7) 0.1535(6) 0.0254(17) Uani 1 1 d . . . . .
C20 C 0.4649(9) 0.3625(8) 0.1126(6) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.553804 0.341223 0.129355 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3999(9) 0.2976(9) 0.0446(7) 0.037(2) Uani 1 1 d . . . . .
H21 H 0.444190 0.230493 0.016097 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2745(9) 0.3322(8) 0.0209(6) 0.0310(19) Uani 1 1 d . . . . .
H22 H 0.231951 0.287015 -0.023684 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2683(8) 0.4873(8) 0.1234(7) 0.0317(19) Uani 1 1 d . . . . .
H23 H 0.221225 0.553816 0.150554 0.038 Uiso 1 1 calc R U . . .
C1A C 0.5175(12) 0.1210(11) 0.7753(8) 0.059(3) Uani 1 1 d . . . . .
H1AA H 0.471816 0.196534 0.754772 0.071 Uiso 1 1 calc R U . . .
H1AB H 0.556247 0.084194 0.713678 0.071 Uiso 1 1 calc R U . . .
C2A C 0.9100(19) 0.4766(10) 0.5558(16) 0.004(4) Uani 0.265(2) 1 d D U P A 1
Br3 Br 0.8389(3) 0.3197(3) 0.5514(3) 0.0938(13) Uani 0.530(4) 1 d D . P A 1
C3A C 0.910(3) 0.364(3) 0.4878(14) 0.023(7) Uani 0.235(2) 1 d D U P A 2
Br4 Br 1.0196(4) 0.3949(3) 0.3622(3) 0.1065(16) Uani 0.470(4) 1 d D . P A 2


_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
C1 C7 1.408(11) 2_756 ?
C1 C6 1.435(11) . ?
C1 C2 1.445(11) . ?
N1 N2 1.354(10) . ?
N1 C9 1.361(10) . ?
N1 C8 1.460(10) . ?
Br1 C1A 1.878(12) . ?
Cd1 N6 2.377(6) 2_565 ?
Cd1 N6 2.377(6) . ?
Cd1 N5 2.467(7) 2_665 ?
Cd1 N5 2.467(7) 1_455 ?
Cd1 I1 2.9602(7) 2_565 ?
Cd1 I1 2.9602(7) . ?
C2 C3 1.345(12) . ?
C2 H2 0.9500 . ?
N2 N3 1.317(9) . ?
Br2 C1A 1.963(11) . ?
C3 C4 1.408(13) . ?
C3 H3 0.9500 . ?
N3 C10 1.366(10) . ?
C4 C5 1.369(12) . ?
C4 H4 0.9500 . ?
N4 C18 1.476(10) . ?
N4 C11 1.478(10) . ?
N4 C12 1.489(10) . ?
C5 C6 1.424(12) . ?
C5 H5 0.9500 . ?
N5 C17 1.347(11) . ?
N5 C13 1.349(10) . ?
C6 C7 1.409(11) . ?
N6 C22 1.339(11) . ?
N6 C23 1.357(11) . ?
C7 C8 1.527(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.377(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.491(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C14 1.505(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.368(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(12) . ?
C15 C16 1.381(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(13) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.521(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C23 1.374(10) . ?
C19 C20 1.386(12) . ?
C20 C21 1.423(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.354(11) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A Br3 1.899(9) . ?
C3A Br4 1.898(10) . ?

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
C7 C1 C6 120.0(7) 2_756 . ?
C7 C1 C2 122.3(7) 2_756 . ?
C6 C1 C2 117.8(7) . . ?
N2 N1 C9 110.4(6) . . ?
N2 N1 C8 120.5(6) . . ?
C9 N1 C8 128.7(7) . . ?
N6 Cd1 N6 180.0 2_565 . ?
N6 Cd1 N5 94.0(2) 2_565 2_665 ?
N6 Cd1 N5 86.0(2) . 2_665 ?
N6 Cd1 N5 86.0(2) 2_565 1_455 ?
N6 Cd1 N5 94.0(2) . 1_455 ?
N5 Cd1 N5 180.0 2_665 1_455 ?
N6 Cd1 I1 89.07(17) 2_565 2_565 ?
N6 Cd1 I1 90.93(17) . 2_565 ?
N5 Cd1 I1 87.66(16) 2_665 2_565 ?
N5 Cd1 I1 92.34(16) 1_455 2_565 ?
N6 Cd1 I1 90.93(17) 2_565 . ?
N6 Cd1 I1 89.07(17) . . ?
N5 Cd1 I1 92.34(16) 2_665 . ?
N5 Cd1 I1 87.66(16) 1_455 . ?
I1 Cd1 I1 180.0 2_565 . ?
C3 C2 C1 121.4(8) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
N3 N2 N1 108.0(6) . . ?
C2 C3 C4 121.1(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
N2 N3 C10 108.1(7) . . ?
C5 C4 C3 119.6(9) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C18 N4 C11 112.2(6) . . ?
C18 N4 C12 110.6(6) . . ?
C11 N4 C12 109.0(6) . . ?
C4 C5 C6 121.9(8) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C17 N5 C13 116.3(7) . . ?
C17 N5 Cd1 125.2(6) . 1_655 ?
C13 N5 Cd1 117.7(5) . 1_655 ?
C7 C6 C5 122.3(7) . . ?
C7 C6 C1 119.5(7) . . ?
C5 C6 C1 118.1(7) . . ?
C22 N6 C23 117.1(7) . . ?
C22 N6 Cd1 122.8(5) . . ?
C23 N6 Cd1 119.9(5) . . ?
C1 C7 C6 120.5(7) 2_756 . ?
C1 C7 C8 120.1(7) 2_756 . ?
C6 C7 C8 119.4(7) . . ?
N1 C8 C7 116.2(7) . . ?
N1 C8 H8A 108.2 . . ?
C7 C8 H8A 108.2 . . ?
N1 C8 H8B 108.2 . . ?
C7 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
N1 C9 C10 104.2(7) . . ?
N1 C9 H9 127.9 . . ?
C10 C9 H9 127.9 . . ?
N3 C10 C9 109.3(7) . . ?
N3 C10 C11 121.8(7) . . ?
C9 C10 C11 128.6(7) . . ?
N4 C11 C10 110.7(6) . . ?
N4 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N4 C12 C14 112.1(7) . . ?
N4 C12 H12A 109.2 . . ?
C14 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
C14 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N5 C13 C14 124.4(8) . . ?
N5 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C13 C14 C15 118.4(8) . . ?
C13 C14 C12 121.7(7) . . ?
C15 C14 C12 119.8(8) . . ?
C14 C15 C16 118.5(9) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 119.6(9) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N5 C17 C16 122.8(8) . . ?
N5 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N4 C18 C19 111.3(7) . . ?
N4 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
N4 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C23 C19 C20 118.4(8) . . ?
C23 C19 C18 120.7(7) . . ?
C20 C19 C18 120.8(7) . . ?
C19 C20 C21 117.7(7) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C22 C21 C20 119.4(8) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
N6 C22 C21 123.4(8) . . ?
N6 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
N6 C23 C19 123.9(8) . . ?
N6 C23 H23 118.1 . . ?
C19 C23 H23 118.1 . . ?
Br1 C1A Br2 111.6(5) . . ?
Br1 C1A H1AA 109.3 . . ?
Br2 C1A H1AA 109.3 . . ?
Br1 C1A H1AB 109.3 . . ?
Br2 C1A H1AB 109.3 . . ?
H1AA C1A H1AB 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C1 C2 C3 -179.9(9) 2_756 . . . ?
C6 C1 C2 C3 -0.1(13) . . . . ?
C9 N1 N2 N3 0.3(9) . . . . ?
C8 N1 N2 N3 -173.6(7) . . . . ?
C1 C2 C3 C4 0.8(16) . . . . ?
N1 N2 N3 C10 0.3(9) . . . . ?
C2 C3 C4 C5 0.4(17) . . . . ?
C3 C4 C5 C6 -2.4(17) . . . . ?
C4 C5 C6 C7 -177.3(10) . . . . ?
C4 C5 C6 C1 3.0(15) . . . . ?
C7 C1 C6 C7 -1.6(14) 2_756 . . . ?
C2 C1 C6 C7 178.5(8) . . . . ?
C7 C1 C6 C5 178.1(9) 2_756 . . . ?
C2 C1 C6 C5 -1.7(13) . . . . ?
C5 C6 C7 C1 -178.1(9) . . . 2_756 ?
C1 C6 C7 C1 1.6(14) . . . 2_756 ?
C5 C6 C7 C8 3.3(14) . . . . ?
C1 C6 C7 C8 -177.0(8) . . . . ?
N2 N1 C8 C7 -74.8(9) . . . . ?
C9 N1 C8 C7 112.6(9) . . . . ?
C1 C7 C8 N1 86.9(10) 2_756 . . . ?
C6 C7 C8 N1 -94.4(10) . . . . ?
N2 N1 C9 C10 -0.7(9) . . . . ?
C8 N1 C9 C10 172.5(7) . . . . ?
N2 N3 C10 C9 -0.8(9) . . . . ?
N2 N3 C10 C11 174.5(7) . . . . ?
N1 C9 C10 N3 0.9(9) . . . . ?
N1 C9 C10 C11 -173.9(8) . . . . ?
C18 N4 C11 C10 160.6(7) . . . . ?
C12 N4 C11 C10 -76.6(8) . . . . ?
N3 C10 C11 N4 139.1(8) . . . . ?
C9 C10 C11 N4 -46.6(11) . . . . ?
C18 N4 C12 C14 -73.1(8) . . . . ?
C11 N4 C12 C14 163.1(6) . . . . ?
C17 N5 C13 C14 0.4(11) . . . . ?
Cd1 N5 C13 C14 -169.4(6) 1_655 . . . ?
N5 C13 C14 C15 0.2(12) . . . . ?
N5 C13 C14 C12 -176.1(7) . . . . ?
N4 C12 C14 C13 -30.7(10) . . . . ?
N4 C12 C14 C15 153.0(7) . . . . ?
C13 C14 C15 C16 0.2(12) . . . . ?
C12 C14 C15 C16 176.6(8) . . . . ?
C14 C15 C16 C17 -1.2(14) . . . . ?
C13 N5 C17 C16 -1.4(13) . . . . ?
Cd1 N5 C17 C16 167.5(7) 1_655 . . . ?
C15 C16 C17 N5 1.9(15) . . . . ?
C11 N4 C18 C19 -66.9(9) . . . . ?
C12 N4 C18 C19 171.2(6) . . . . ?
N4 C18 C19 C23 145.1(7) . . . . ?
N4 C18 C19 C20 -37.0(10) . . . . ?
C23 C19 C20 C21 -2.5(12) . . . . ?
C18 C19 C20 C21 179.5(8) . . . . ?
C19 C20 C21 C22 1.4(13) . . . . ?
C23 N6 C22 C21 -2.3(12) . . . . ?
Cd1 N6 C22 C21 172.6(7) . . . . ?
C20 C21 C22 N6 1.1(13) . . . . ?
C22 N6 C23 C19 1.0(12) . . . . ?
Cd1 N6 C23 C19 -174.0(6) . . . . ?
C20 C19 C23 N6 1.4(12) . . . . ?
C18 C19 C23 N6 179.3(7) . . . . ?

_refine_diff_density_max         2.778
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.219


