# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_qh-cu_300k2_auto
_database_code_depnum_ccdc_archive 'CCDC 2388111'
loop_
_audit_author_name
_audit_author_address
'Qinghua Zou'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-10-01 deposited with the CCDC.	2024-11-28 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            'C12 H28 Cu4 I4 N4'
_chemical_formula_weight         990.14

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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.3126(4)
_cell_length_b                   14.3125(4)
_cell_length_c                   23.5910(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.331(2)
_cell_angle_gamma                90
_cell_volume                     4832.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    14896
_cell_measurement_theta_min      2.6240
_cell_measurement_theta_max      30.9790

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_F_000             3648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    8.587
_shelx_estimated_absorpt_T_min   0.31382
_shelx_estimated_absorpt_T_max   1.00000
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25082
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         30.976
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.777
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.777
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.777
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5987
_reflns_number_gt                4939
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0183P)²+40.3506P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5987
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.002
_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 0.32570(3) 0.75118(3) 0.57819(2) 0.03913(10) Uani 1 1 d . . . . .
I2 I 0.52057(3) 0.89773(3) 0.69544(2) 0.03844(10) Uani 1 1 d . . . . .
I3 I 0.50106(3) 0.57710(3) 0.66991(2) 0.03707(9) Uani 1 1 d . . . . .
I4 I 0.64657(3) 0.77236(3) 0.55565(2) 0.03782(9) Uani 1 1 d . . . . .
Cu1 Cu 0.41667(5) 0.74402(6) 0.67961(3) 0.04313(18) Uani 1 1 d . . . . .
Cu2 Cu 0.60292(5) 0.73496(6) 0.66299(3) 0.04221(17) Uani 1 1 d . . . . .
Cu3 Cu 0.49373(5) 0.66827(5) 0.56925(3) 0.04215(17) Uani 1 1 d . . . . .
Cu4 Cu 0.48434(6) 0.85384(5) 0.58729(3) 0.04270(17) Uani 1 1 d . . . . .
N1 N 0.3489(3) 0.7332(4) 0.7604(2) 0.0400(11) Uani 1 1 d . . . . .
N2 N 0.7317(3) 0.6891(4) 0.7007(2) 0.0458(12) Uani 1 1 d . . . . .
N3 N 0.4875(4) 0.5996(3) 0.48877(19) 0.0392(11) Uani 1 1 d . . . . .
N4 N 0.4394(4) 0.9820(4) 0.5488(2) 0.0446(12) Uani 1 1 d . . . . .
C1 C 0.4230(5) 0.7125(6) 0.8034(3) 0.063(2) Uani 1 1 d . . . . .
H1A H 0.452268 0.653950 0.794564 0.094 Uiso 1 1 calc R U . . .
H1B H 0.395453 0.708895 0.840371 0.094 Uiso 1 1 calc R U . . .
H1C H 0.469039 0.761295 0.803050 0.094 Uiso 1 1 calc R U . . .
C2 C 0.2792(4) 0.6572(4) 0.7619(3) 0.0442(14) Uani 1 1 d . . . . .
H2A H 0.256998 0.649338 0.800396 0.053 Uiso 1 1 calc R U . . .
H2B H 0.308189 0.599143 0.750200 0.053 Uiso 1 1 calc R U . . .
C3 C 0.1976(4) 0.6787(4) 0.7232(3) 0.0457(15) Uani 1 1 d . . . . .
H3A H 0.219535 0.683776 0.684522 0.055 Uiso 1 1 calc R U . . .
H3B H 0.152929 0.627879 0.724820 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7636(5) 0.6084(6) 0.6677(3) 0.067(2) Uani 1 1 d . . . . .
H4A H 0.717304 0.559943 0.669192 0.101 Uiso 1 1 calc R U . . .
H4B H 0.821322 0.585624 0.683368 0.101 Uiso 1 1 calc R U . . .
H4C H 0.773001 0.626855 0.629062 0.101 Uiso 1 1 calc R U . . .
C5 C 0.8051(4) 0.7625(5) 0.7008(3) 0.0561(18) Uani 1 1 d . . . . .
H5A H 0.812547 0.786195 0.662539 0.067 Uiso 1 1 calc R U . . .
H5B H 0.864108 0.735007 0.712466 0.067 Uiso 1 1 calc R U . . .
C6 C 0.7822(4) 0.8423(5) 0.7397(3) 0.0505(16) Uani 1 1 d . . . . .
H6A H 0.832553 0.887638 0.738653 0.061 Uiso 1 1 calc R U . . .
H6B H 0.725794 0.872930 0.726250 0.061 Uiso 1 1 calc R U . . .
C7 C 0.4717(7) 0.6721(5) 0.4447(3) 0.068(2) Uani 1 1 d . . . . .
H7A H 0.415237 0.705630 0.452877 0.101 Uiso 1 1 calc R U . . .
H7B H 0.466104 0.642802 0.408216 0.101 Uiso 1 1 calc R U . . .
H7C H 0.523418 0.714798 0.444458 0.101 Uiso 1 1 calc R U . . .
C8 C 0.4094(4) 0.5319(4) 0.4851(3) 0.0440(14) Uani 1 1 d . . . . .
H8A H 0.404141 0.508928 0.446479 0.053 Uiso 1 1 calc R U . . .
H8B H 0.351370 0.563215 0.494402 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4238(5) 0.4506(4) 0.5247(3) 0.0446(14) Uani 1 1 d . . . . .
H9A H 0.426229 0.473089 0.563455 0.053 Uiso 1 1 calc R U . . .
H9B H 0.371540 0.407820 0.521295 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3588(6) 1.0149(6) 0.5828(4) 0.074(2) Uani 1 1 d . . . . .
H10A H 0.309782 0.969137 0.581329 0.111 Uiso 1 1 calc R U . . .
H10B H 0.336201 1.072965 0.567600 0.111 Uiso 1 1 calc R U . . .
H10C H 0.378212 1.023912 0.621419 0.111 Uiso 1 1 calc R U . . .
C11 C 0.4079(5) 0.9680(5) 0.4899(3) 0.0526(17) Uani 1 1 d . . . . .
H11A H 0.377141 1.024343 0.476540 0.063 Uiso 1 1 calc R U . . .
H11B H 0.362750 0.917540 0.488656 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4880(5) 0.9452(4) 0.4513(3) 0.0510(17) Uani 1 1 d . . . . .
H12A H 0.515688 0.886515 0.463190 0.061 Uiso 1 1 calc R U . . .
H12B H 0.464259 0.937178 0.413045 0.061 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 Cu3 2.6912(9) . ?
I1 Cu4 2.7120(9) . ?
I1 Cu1 2.7192(8) . ?
I2 Cu4 2.6753(8) . ?
I2 Cu1 2.6803(9) . ?
I2 Cu2 2.7227(9) . ?
I3 Cu1 2.6873(9) . ?
I3 Cu2 2.6943(9) . ?
I3 Cu3 2.7111(8) . ?
I4 Cu2 2.6659(8) . ?
I4 Cu3 2.6676(9) . ?
I4 Cu4 2.7073(9) . ?
Cu1 N1 2.149(5) . ?
Cu1 Cu2 2.6997(11) . ?
Cu1 Cu4 2.8593(11) . ?
Cu1 Cu3 3.0337(10) . ?
Cu2 N2 2.146(5) . ?
Cu2 Cu3 2.8642(10) . ?
Cu2 Cu4 2.9883(10) . ?
Cu3 N3 2.139(5) . ?
Cu3 Cu4 2.6934(11) . ?
Cu4 N4 2.144(5) . ?
N1 C2 1.477(8) . ?
N1 C3 1.478(8) 7_566 ?
N1 C1 1.495(8) . ?
N2 C4 1.466(9) . ?
N2 C5 1.486(9) . ?
N2 C6 1.491(8) 7_666 ?
N3 C8 1.483(8) . ?
N3 C7 1.486(8) . ?
N3 C9 1.494(8) 5_666 ?
N4 C11 1.471(8) . ?
N4 C12 1.472(8) 5_676 ?
N4 C10 1.487(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.509(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.503(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.505(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.503(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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
Cu3 I1 Cu4 59.80(2) . . ?
Cu3 I1 Cu1 68.21(2) . . ?
Cu4 I1 Cu1 63.53(2) . . ?
Cu4 I2 Cu1 64.54(2) . . ?
Cu4 I2 Cu2 67.22(2) . . ?
Cu1 I2 Cu2 59.95(2) . . ?
Cu1 I3 Cu2 60.22(2) . . ?
Cu1 I3 Cu3 68.38(2) . . ?
Cu2 I3 Cu3 63.99(2) . . ?
Cu2 I4 Cu3 64.96(2) . . ?
Cu2 I4 Cu4 67.57(2) . . ?
Cu3 I4 Cu4 60.14(2) . . ?
N1 Cu1 I2 100.87(14) . . ?
N1 Cu1 I3 102.52(14) . . ?
I2 Cu1 I3 119.49(3) . . ?
N1 Cu1 Cu2 125.21(13) . . ?
I2 Cu1 Cu2 60.80(3) . . ?
I3 Cu1 Cu2 60.02(3) . . ?
N1 Cu1 I1 124.51(13) . . ?
I2 Cu1 I1 110.74(3) . . ?
I3 Cu1 I1 99.89(3) . . ?
Cu2 Cu1 I1 110.01(3) . . ?
N1 Cu1 Cu4 150.65(15) . . ?
I2 Cu1 Cu4 57.65(2) . . ?
I3 Cu1 Cu4 105.64(3) . . ?
Cu2 Cu1 Cu4 64.96(3) . . ?
I1 Cu1 Cu4 58.11(2) . . ?
N1 Cu1 Cu3 154.62(14) . . ?
I2 Cu1 Cu3 102.05(3) . . ?
I3 Cu1 Cu3 56.18(2) . . ?
Cu2 Cu1 Cu3 59.60(3) . . ?
I1 Cu1 Cu3 55.46(2) . . ?
Cu4 Cu1 Cu3 54.30(2) . . ?
N2 Cu2 I4 104.46(14) . . ?
N2 Cu2 I3 100.50(15) . . ?
I4 Cu2 I3 110.84(3) . . ?
N2 Cu2 Cu1 143.26(14) . . ?
I4 Cu2 Cu1 111.43(3) . . ?
I3 Cu2 Cu1 59.76(2) . . ?
N2 Cu2 I2 121.18(15) . . ?
I4 Cu2 I2 101.51(3) . . ?
I3 Cu2 I2 117.72(3) . . ?
Cu1 Cu2 I2 59.25(2) . . ?
N2 Cu2 Cu3 132.99(15) . . ?
I4 Cu2 Cu3 57.55(2) . . ?
I3 Cu2 Cu3 58.29(2) . . ?
Cu1 Cu2 Cu3 66.01(3) . . ?
I2 Cu2 Cu3 105.49(3) . . ?
N2 Cu2 Cu4 154.94(15) . . ?
I4 Cu2 Cu4 56.87(2) . . ?
I3 Cu2 Cu4 102.01(3) . . ?
Cu1 Cu2 Cu4 60.10(3) . . ?
I2 Cu2 Cu4 55.63(2) . . ?
Cu3 Cu2 Cu4 54.75(2) . . ?
N3 Cu3 I4 100.35(14) . . ?
N3 Cu3 I1 103.87(14) . . ?
I4 Cu3 I1 119.80(3) . . ?
N3 Cu3 Cu4 126.26(13) . . ?
I4 Cu3 Cu4 60.66(3) . . ?
I1 Cu3 Cu4 60.48(3) . . ?
N3 Cu3 I3 123.88(13) . . ?
I4 Cu3 I3 110.27(3) . . ?
I1 Cu3 I3 99.99(3) . . ?
Cu4 Cu3 I3 109.75(3) . . ?
N3 Cu3 Cu2 149.08(15) . . ?
I4 Cu3 Cu2 57.49(2) . . ?
I1 Cu3 Cu2 106.04(3) . . ?
Cu4 Cu3 Cu2 64.97(3) . . ?
I3 Cu3 Cu2 57.72(2) . . ?
N3 Cu3 Cu1 155.85(15) . . ?
I4 Cu3 Cu1 101.89(3) . . ?
I1 Cu3 Cu1 56.33(2) . . ?
Cu4 Cu3 Cu1 59.55(3) . . ?
I3 Cu3 Cu1 55.44(2) . . ?
Cu2 Cu3 Cu1 54.39(2) . . ?
N4 Cu4 I2 105.04(14) . . ?
N4 Cu4 Cu3 142.34(14) . . ?
I2 Cu4 Cu3 111.88(3) . . ?
N4 Cu4 I4 120.47(15) . . ?
I2 Cu4 I4 101.67(3) . . ?
Cu3 Cu4 I4 59.20(2) . . ?
N4 Cu4 I1 100.43(15) . . ?
I2 Cu4 I1 111.12(3) . . ?
Cu3 Cu4 I1 59.72(2) . . ?
I4 Cu4 I1 117.63(3) . . ?
N4 Cu4 Cu1 133.72(15) . . ?
I2 Cu4 Cu1 57.82(2) . . ?
Cu3 Cu4 Cu1 66.15(3) . . ?
I4 Cu4 Cu1 105.54(3) . . ?
I1 Cu4 Cu1 58.35(2) . . ?
N4 Cu4 Cu2 155.28(15) . . ?
I2 Cu4 Cu2 57.15(2) . . ?
Cu3 Cu4 Cu2 60.28(3) . . ?
I4 Cu4 Cu2 55.55(2) . . ?
I1 Cu4 Cu2 102.19(3) . . ?
Cu1 Cu4 Cu2 54.94(3) . . ?
C2 N1 C3 108.4(5) . 7_566 ?
C2 N1 C1 108.3(5) . . ?
C3 N1 C1 108.1(5) 7_566 . ?
C2 N1 Cu1 112.6(4) . . ?
C3 N1 Cu1 112.2(4) 7_566 . ?
C1 N1 Cu1 107.1(4) . . ?
C4 N2 C5 109.6(6) . . ?
C4 N2 C6 107.9(6) . 7_666 ?
C5 N2 C6 108.1(5) . 7_666 ?
C4 N2 Cu2 106.9(4) . . ?
C5 N2 Cu2 112.9(4) . . ?
C6 N2 Cu2 111.3(4) 7_666 . ?
C8 N3 C7 107.6(5) . . ?
C8 N3 C9 108.3(4) . 5_666 ?
C7 N3 C9 108.3(5) . 5_666 ?
C8 N3 Cu3 112.3(4) . . ?
C7 N3 Cu3 107.8(4) . . ?
C9 N3 Cu3 112.3(4) 5_666 . ?
C11 N4 C12 107.9(5) . 5_676 ?
C11 N4 C10 108.5(6) . . ?
C12 N4 C10 109.1(6) 5_676 . ?
C11 N4 Cu4 112.0(4) . . ?
C12 N4 Cu4 113.3(4) 5_676 . ?
C10 N4 Cu4 105.9(4) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.8(5) . . ?
N1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C2 111.3(5) 7_566 . ?
N1 C3 H3A 109.4 7_566 . ?
C2 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 7_566 . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 112.4(6) . . ?
N2 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N2 C6 C5 112.2(5) 7_666 . ?
N2 C6 H6A 109.2 7_666 . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 7_666 . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 111.6(5) . . ?
N3 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N3 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N3 C9 C8 110.7(5) 5_666 . ?
N3 C9 H9A 109.5 5_666 . ?
C8 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 5_666 . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
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 C12 111.7(5) . . ?
N4 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N4 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N4 C12 C11 112.8(5) 5_676 . ?
N4 C12 H12A 109.0 5_676 . ?
C11 C12 H12A 109.0 . . ?
N4 C12 H12B 109.0 5_676 . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?

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
C3 N1 C2 C3 57.5(6) 7_566 . . . ?
C1 N1 C2 C3 174.6(5) . . . . ?
Cu1 N1 C2 C3 -67.1(5) . . . . ?
N1 C2 C3 N1 -59.2(6) . . . 7_566 ?
C4 N2 C5 C6 -172.9(5) . . . . ?
C6 N2 C5 C6 -55.6(7) 7_666 . . . ?
Cu2 N2 C5 C6 68.0(6) . . . . ?
N2 C5 C6 N2 57.9(7) . . . 7_666 ?
C7 N3 C8 C9 174.8(5) . . . . ?
C9 N3 C8 C9 57.9(6) 5_666 . . . ?
Cu3 N3 C8 C9 -66.7(5) . . . . ?
N3 C8 C9 N3 -59.3(6) . . . 5_666 ?
C12 N4 C11 C12 55.4(7) 5_676 . . . ?
C10 N4 C11 C12 173.5(6) . . . . ?
Cu4 N4 C11 C12 -70.0(6) . . . . ?
N4 C11 C12 N4 -58.2(7) . . . 5_676 ?

_refine_diff_density_max         0.872
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.207



