#------------------------------------------------------------------------------
#$Date: 2026-06-04 00:37:01 +0200 (Thu 04 de Jun de 2026) $
#$Revision: 306180 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252068.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7252068
loop_
_publ_author_name
'Wu, Qian'
'Lu, Zhen-Zhong'
'Zhang, Rui'
_publ_section_title
;
 Copper(i) iodide complexes based on [Cu5I7]2− units and cationic
 organic ligands for X-ray scintillation and imaging
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D6CE00336B
_journal_year                    2026
_chemical_formula_moiety
'C18 H34 Cu5 I7 N4, 0.5(H4 O2), 0.5(C6 H14 N2 O2)'
_chemical_formula_sum            'C21 H43 Cu5 I7 N5 O2'
_chemical_formula_weight         1603.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-11-17 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.038(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1079(12)
_cell_length_b                   16.0103(12)
_cell_length_c                   8.8140(7)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    223.0
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.55
_cell_volume                     1931.6(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29311
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.957
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.329
_exptl_absorpt_correction_T_max  0.413
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1264 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.6942.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.757
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.262
_refine_diff_density_min         -2.224
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0287
_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)+(0.0451P)²+6.5029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4419
_reflns_number_total             4585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00336b2.cif
_cod_data_source_block           mo_20240529_wq_lzz37_0m
_cod_database_code               7252068
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.461
_shelx_estimated_absorpt_t_min   0.368
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.88(5)
 0.12(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Others
 Fixed Sof: H1D(0.5) H10B(0.5) H10C(0.5) H12B(0.5) H12C(0.5)
4.a Riding coordinates:
 O1(H1C,H1D)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B)
4.c Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
4.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11)
4.e X=CH2 refined with riding coordinates:
 C9(H9A,H9B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
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 0.46524(6) -0.500000 0.00292(10) 0.03070(19) Uani 1 2 d S T P . .
I2 I 0.26986(4) -0.36598(4) 0.15413(7) 0.03478(16) Uani 1 1 d . . . . .
I3 I 0.57736(4) -0.26818(4) 0.36434(7) 0.03333(15) Uani 1 1 d . . . . .
I4 I 0.73006(8) -0.500000 0.37368(15) 0.0484(3) Uani 1 2 d S T P . .
I5 I 0.51265(6) -0.500000 0.55754(9) 0.02813(18) Uani 1 2 d S T P . .
Cu1 Cu 0.43938(9) -0.35365(8) 0.40199(15) 0.0340(3) Uani 1 1 d . . . . .
Cu2 Cu 0.38083(15) -0.500000 0.2125(3) 0.0409(4) Uani 1 2 d S T P . .
Cu3 Cu 0.57162(12) -0.42163(10) 0.3015(3) 0.0650(5) Uani 1 1 d . . . . .
N1 N 0.4195(6) -0.2852(5) 0.5940(10) 0.0272(15) Uani 1 1 d . . . . .
N2 N 0.3930(6) -0.2015(6) 0.8217(10) 0.0313(17) Uani 1 1 d . . . . .
C1 C 0.5127(7) -0.2815(8) 0.7504(13) 0.039(2) Uani 1 1 d . . . . .
H1A H 0.565862 -0.262190 0.723272 0.047 Uiso 1 1 calc R U . . .
H1B H 0.529399 -0.337356 0.799702 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5013(8) -0.2219(11) 0.8759(15) 0.053(4) Uani 1 1 d . . . . .
H2A H 0.537639 -0.170338 0.882458 0.064 Uiso 1 1 calc R U . . .
H2B H 0.528085 -0.247704 0.987186 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3855(8) -0.2004(7) 0.5363(13) 0.035(2) Uani 1 1 d . . . . .
H3A H 0.327357 -0.203289 0.429532 0.042 Uiso 1 1 calc R U . . .
H3B H 0.436419 -0.170400 0.517045 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3608(9) -0.1516(7) 0.6638(14) 0.040(2) Uani 1 1 d . . . . .
H4A H 0.394149 -0.097449 0.687248 0.047 Uiso 1 1 calc R U . . .
H4B H 0.290242 -0.141542 0.617985 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3449(7) -0.3245(6) 0.6368(13) 0.033(2) Uani 1 1 d . . . . .
H5A H 0.362942 -0.382867 0.668591 0.039 Uiso 1 1 calc R U . . .
H5B H 0.281994 -0.324180 0.538039 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3337(9) -0.2789(7) 0.7821(15) 0.041(2) Uani 1 1 d . . . . .
H6A H 0.264888 -0.265043 0.749729 0.049 Uiso 1 1 calc R U . . .
H6B H 0.355869 -0.315148 0.880895 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3808(9) -0.1517(8) 0.9602(14) 0.046(3) Uani 1 1 d . . . . .
H7A H 0.398190 -0.188144 1.058027 0.056 Uiso 1 1 calc R U . . .
H7B H 0.427610 -0.105413 0.993062 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2835(9) -0.1176(8) 0.9177(15) 0.046(3) Uani 1 1 d . . . . .
H8 H 0.252816 -0.087796 0.816829 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2375(10) -0.1260(9) 1.0109(18) 0.051(3) Uani 1 1 d . . . . .
H9A H 0.266431 -0.155493 1.112399 0.061 Uiso 1 1 calc R U . . .
H9B H 0.174901 -0.102694 0.977315 0.061 Uiso 1 1 calc R U . . .
O1 O 0.5439(11) 0.000000 0.999(2) 0.081(5) Uani 1 2 d S T P . .
H1C H 0.519276 0.000000 0.896205 0.122 Uiso 1 2 d R U P . .
H1D H 0.603116 0.023130 1.033365 0.122 Uiso 0.5 1 d R U P . .
O2 O 0.5291(14) 0.000000 1.697(2) 0.100(7) Uani 1 2 d S T P . .
N3 N 0.5882(11) 0.000000 1.499(2) 0.049(3) Uani 1 2 d S T P . .
C10 C 0.4947(18) 0.000000 1.362(3) 0.102(12) Uani 1 2 d S T P . .
H10A H 0.501827 0.000000 1.257781 0.152 Uiso 0.5 1 calc R U P A -1
H10B H 0.459045 -0.049468 1.367489 0.152 Uiso 0.5 1 calc R U P A -1
H10C H 0.459045 0.049468 1.367489 0.152 Uiso 0.5 1 calc R U P A -1
C11 C 0.5967(18) 0.000000 1.648(4) 0.087(9) Uani 1 2 d S T P . .
H11 H 0.660828 0.000000 1.732926 0.105 Uiso 1 2 calc R U P . .
C12 C 0.674(2) 0.000000 1.456(4) 0.102(11) Uani 1 2 d S T P . .
H12A H 0.651308 0.000000 1.334943 0.154 Uiso 0.5 1 calc R U P B -1
H12B H 0.713362 0.049468 1.502172 0.154 Uiso 0.5 1 calc R U P B -1
H12C H 0.713362 -0.049468 1.502172 0.154 Uiso 0.5 1 calc R U P B -1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 I1 Cu3 65.82(6) . 2_545 ?
Cu2 I1 Cu3 65.82(6) . . ?
Cu3 I1 Cu3 54.53(8) 2_545 . ?
Cu1 I2 Cu2 64.84(5) . . ?
Cu3 I3 Cu1 64.13(5) . . ?
Cu3 I4 Cu3 59.37(8) . 2_545 ?
Cu1 I5 Cu1 120.13(6) 2_545 . ?
Cu1 I5 Cu2 60.44(3) 2_545 . ?
Cu1 I5 Cu2 60.44(3) . . ?
Cu1 I5 Cu3 56.58(4) 2_545 2_545 ?
Cu1 I5 Cu3 99.65(5) 2_545 . ?
Cu1 I5 Cu3 99.65(5) . 2_545 ?
Cu1 I5 Cu3 56.58(4) . . ?
Cu2 I5 Cu3 59.78(5) . . ?
Cu2 I5 Cu3 59.78(5) . 2_545 ?
Cu3 I5 Cu3 48.97(6) 2_545 . ?
I2 Cu1 I3 119.32(5) . . ?
I2 Cu1 I5 114.23(5) . . ?
I2 Cu1 Cu2 58.62(5) . . ?
I2 Cu1 Cu3 107.19(6) . . ?
I3 Cu1 I5 109.80(5) . . ?
I3 Cu1 Cu2 115.36(6) . . ?
I3 Cu1 Cu3 55.85(5) . . ?
I5 Cu1 Cu2 62.26(5) . . ?
I5 Cu1 Cu3 67.70(6) . . ?
Cu3 Cu1 Cu2 64.03(6) . . ?
N1 Cu1 I2 106.7(2) . . ?
N1 Cu1 I3 102.6(2) . . ?
N1 Cu1 I5 101.9(2) . . ?
N1 Cu1 Cu2 141.8(2) . . ?
N1 Cu1 Cu3 145.8(2) . . ?
I1 Cu2 I5 114.79(7) . . ?
I1 Cu2 Cu1 106.99(5) . . ?
I1 Cu2 Cu1 107.00(5) . 2_545 ?
I1 Cu2 Cu3 58.51(6) . . ?
I1 Cu2 Cu3 58.51(6) . 2_545 ?
I2 Cu2 I1 108.51(6) 2_545 . ?
I2 Cu2 I1 108.51(6) . . ?
I2 Cu2 I2 108.97(8) 2_545 . ?
I2 Cu2 I5 107.97(5) . . ?
I2 Cu2 I5 107.97(5) 2_545 . ?
I2 Cu2 Cu1 56.54(3) 2_545 2_545 ?
I2 Cu2 Cu1 56.54(3) . . ?
I2 Cu2 Cu1 144.43(8) 2_545 . ?
I2 Cu2 Cu1 144.43(8) . 2_545 ?
I2 Cu2 Cu3 100.14(4) 2_545 2_545 ?
I2 Cu2 Cu3 100.14(4) . . ?
I2 Cu2 Cu3 150.83(6) . 2_545 ?
I2 Cu2 Cu3 150.83(6) 2_545 . ?
I5 Cu2 Cu3 63.22(7) . 2_545 ?
I5 Cu2 Cu3 63.22(7) . . ?
Cu1 Cu2 I5 57.30(5) . . ?
Cu1 Cu2 I5 57.30(5) 2_545 . ?
Cu1 Cu2 Cu1 113.94(9) 2_545 . ?
Cu1 Cu2 Cu3 99.93(8) . 2_545 ?
Cu1 Cu2 Cu3 99.93(8) 2_545 . ?
Cu1 Cu2 Cu3 56.93(5) 2_545 2_545 ?
Cu1 Cu2 Cu3 56.93(5) . . ?
Cu3 Cu2 Cu3 50.71(7) 2_545 . ?
I1 Cu3 I5 106.75(6) . . ?
I1 Cu3 Cu2 55.66(5) . . ?
I3 Cu3 I1 127.69(9) . . ?
I3 Cu3 I4 119.22(7) . . ?
I3 Cu3 I5 103.56(7) . . ?
I3 Cu3 Cu1 60.02(5) . . ?
I3 Cu3 Cu2 114.58(6) . . ?
I4 Cu3 I1 97.03(6) . . ?
I4 Cu3 I5 98.76(7) . . ?
I4 Cu3 Cu1 149.19(11) . . ?
I4 Cu3 Cu2 124.96(6) . . ?
Cu1 Cu3 I1 106.37(7) . . ?
Cu1 Cu3 I5 55.72(5) . . ?
Cu1 Cu3 Cu2 59.04(5) . . ?
Cu2 Cu3 I5 57.00(6) . . ?
Cu3 Cu3 I1 62.73(4) 2_545 . ?
Cu3 Cu3 I3 167.97(6) 2_545 . ?
Cu3 Cu3 I4 60.32(4) 2_545 . ?
Cu3 Cu3 I5 65.51(3) 2_545 . ?
Cu3 Cu3 Cu1 113.48(5) 2_545 . ?
Cu3 Cu3 Cu2 64.64(3) 2_545 . ?
C1 N1 Cu1 110.9(6) . . ?
C3 N1 Cu1 110.2(6) . . ?
C3 N1 C1 109.7(8) . . ?
C3 N1 C5 106.9(8) . . ?
C5 N1 Cu1 111.3(6) . . ?
C5 N1 C1 107.8(8) . . ?
C2 N2 C7 109.6(8) . . ?
C4 N2 C2 106.8(9) . . ?
C4 N2 C7 111.2(8) . . ?
C6 N2 C2 110.8(9) . . ?
C6 N2 C4 107.5(9) . . ?
C6 N2 C7 111.0(9) . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 110.0(8) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 N2 109.9(8) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C4 112.0(8) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N2 C4 C3 108.9(8) . . ?
N2 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
N1 C5 C6 112.0(8) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N2 C6 C5 108.9(8) . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 H7A 108.3 . . ?
N2 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 N2 115.9(9) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C7 C8 H8 118.2 . . ?
C9 C8 C7 123.6(12) . . ?
C9 C8 H8 118.2 . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
H1C O1 H1D 106.9 . . ?
H1C O1 H1D 106.9 . 2 ?
H1D O1 H1D 48.9 . 2 ?
C10 N3 C12 116.5(19) . . ?
C11 N3 C10 120.5(18) . . ?
C11 N3 C12 123(2) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 N3 128(3) . . ?
O2 C11 H11 116.1 . . ?
N3 C11 H11 116.1 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 Cu2 2.652(2) . ?
I1 Cu3 2.739(2) . ?
I1 Cu3 2.739(2) 2_545 ?
I2 Cu1 2.5758(14) . ?
I2 Cu2 2.6361(13) . ?
I3 Cu1 2.6293(14) . ?
I3 Cu3 2.5119(17) . ?
I4 Cu3 2.5337(18) 2_545 ?
I4 Cu3 2.5337(18) . ?
I5 Cu1 2.7038(14) 2_545 ?
I5 Cu1 2.7038(14) . ?
I5 Cu2 2.844(2) . ?
I5 Cu3 3.027(2) 2_545 ?
I5 Cu3 3.027(2) . ?
Cu1 Cu2 2.7948(17) . ?
Cu1 Cu3 2.731(2) . ?
Cu1 N1 2.141(8) . ?
Cu2 Cu3 2.930(3) 2_545 ?
Cu2 Cu3 2.930(2) . ?
Cu3 Cu3 2.510(3) 2_545 ?
N1 C1 1.498(12) . ?
N1 C3 1.466(13) . ?
N1 C5 1.473(13) . ?
N2 C2 1.532(13) . ?
N2 C4 1.496(13) . ?
N2 C6 1.482(14) . ?
N2 C7 1.533(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C2 1.525(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.539(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.544(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.461(16) . ?
C8 H8 0.9400 . ?
C8 C9 1.289(19) . ?
C9 H9A 0.9400 . ?
C9 H9B 0.9400 . ?
O1 H1C 0.8240 . ?
O1 H1D 0.8944 . ?
O1 H1D 0.8944 2 ?
O2 C11 1.26(3) . ?
N3 C10 1.42(3) . ?
N3 C11 1.27(4) . ?
N3 C12 1.50(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
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
Cu1 N1 C1 C2 171.5(9) . . . . ?
Cu1 N1 C3 C4 174.5(7) . . . . ?
Cu1 N1 C5 C6 176.8(7) . . . . ?
N1 C1 C2 N2 13.7(15) . . . . ?
N1 C3 C4 N2 8.4(13) . . . . ?
N1 C5 C6 N2 7.3(12) . . . . ?
N2 C7 C8 C9 130.9(13) . . . . ?
C1 N1 C3 C4 -63.2(11) . . . . ?
C1 N1 C5 C6 55.0(11) . . . . ?
C2 N2 C4 C3 54.1(12) . . . . ?
C2 N2 C6 C5 -60.6(11) . . . . ?
C2 N2 C7 C8 171.8(12) . . . . ?
C3 N1 C1 C2 49.6(12) . . . . ?
C3 N1 C5 C6 -62.8(10) . . . . ?
C4 N2 C2 C1 -67.3(14) . . . . ?
C4 N2 C6 C5 55.6(10) . . . . ?
C4 N2 C7 C8 54.0(15) . . . . ?
C5 N1 C1 C2 -66.5(12) . . . . ?
C5 N1 C3 C4 53.4(11) . . . . ?
C6 N2 C2 C1 49.4(14) . . . . ?
C6 N2 C4 C3 -64.8(11) . . . . ?
C6 N2 C7 C8 -65.6(14) . . . . ?
C7 N2 C2 C1 172.1(11) . . . . ?
C7 N2 C4 C3 173.6(9) . . . . ?
C7 N2 C6 C5 177.4(9) . . . . ?
C10 N3 C11 O2 0.00(3) . . . . ?
C12 N3 C11 O2 180.000(16) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.88(5)
2 0.12(5)
