#------------------------------------------------------------------------------
#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/22/4302234.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_4302234
loop_
_publ_author_name
'Scott D. Bunge'
'Jesus A. Ocana'
'Travis L. Cleland'
'Jennifer L. Steele'
_publ_contact_author_address
;Kent State University
Chemistry Department
PO Box 5190
Kent, OH 44242, USA
;
_publ_contact_author_email       sbunge@kent.edu
_publ_contact_author_fax         '330 672 3816'
_publ_contact_author_name        'Scott D. Bunge'
_publ_contact_author_phone       '330 672 9445'
_publ_section_title
;
Synthetic, Structural, and Theoretical Investigation of Guanidinate
Complexes Containing Planar Cu6 Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4619
_journal_page_last               4621
_journal_paper_doi               10.1021/ic9003627
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C54 H108 Cu6 N18'
_chemical_formula_weight         1390.82
_chemical_name_common            '[Cu(DEPYRG)]6 (2)'
_chemical_name_systematic
;
Hexakis((μ₂-Diethylpyrolidinoguanidino-N)-copper(i))
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.965(5)
_cell_angle_beta                 91.535(4)
_cell_angle_gamma                96.698(3)
_cell_formula_units_Z            1
_cell_length_a                   10.9625(17)
_cell_length_b                   12.575(2)
_cell_length_c                   13.1497(18)
_cell_measurement_reflns_used    3681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      2.44
_cell_volume                     1583.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16154
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_T_max  0.8229
_exptl_absorpt_correction_T_min  0.7506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.4723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                5706
_reflns_number_total             7600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9003627_si_002_2.cif
_cod_data_source_block           sdb035_01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1583.2(4)
_cod_database_code               4302234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.47305(4) 0.31380(4) 0.04561(4) 0.01811(11) Uani 1 1 d . . .
Cu1 Cu 0.53674(4) 0.54423(4) 0.21652(4) 0.01819(11) Uani 1 1 d . . .
Cu3 Cu 0.42568(4) 0.26742(4) -0.17309(4) 0.01835(11) Uani 1 1 d . . .
N1 N 0.4748(3) 0.6897(3) 0.2642(2) 0.0192(6) Uani 1 1 d . . .
N3 N 0.3055(3) 0.6763(3) 0.3716(2) 0.0191(6) Uani 1 1 d . . .
N2 N 0.3726(3) 0.8573(3) 0.3705(3) 0.0222(6) Uani 1 1 d . . .
N4 N 0.3384(3) 0.2430(3) -0.0657(2) 0.0183(6) Uani 1 1 d . . .
N6 N 0.1902(3) 0.1695(3) 0.0222(3) 0.0212(6) Uani 1 1 d . . .
N5 N 0.1249(3) 0.1856(3) -0.1374(3) 0.0221(6) Uani 1 1 d . . .
N7 N 0.6021(3) 0.3995(3) 0.1595(2) 0.0192(6) Uani 1 1 d . . .
N9 N 0.7704(3) 0.4452(3) 0.2955(2) 0.0202(6) Uani 1 1 d . . .
N8 N 0.7489(3) 0.2609(3) 0.1265(2) 0.0207(6) Uani 1 1 d . . .
C14 C 0.2814(3) 0.1728(3) 0.1073(3) 0.0214(7) Uani 1 1 d . . .
H14A H 0.3331 0.2515 0.1467 0.026 Uiso 1 1 calc R . .
H14B H 0.3334 0.1101 0.0709 0.026 Uiso 1 1 calc R . .
C2 C 0.4488(4) 0.9405(3) 0.3418(3) 0.0245(8) Uani 1 1 d . . .
H2A H 0.4465 0.9088 0.2587 0.029 Uiso 1 1 calc R . .
H2B H 0.5337 0.9547 0.3732 0.029 Uiso 1 1 calc R . .
C13 C 0.2034(3) 0.1497(3) 0.1902(3) 0.0234(7) Uani 1 1 d . . .
H13A H 0.1765 0.0634 0.1611 0.028 Uiso 1 1 calc R . .
H13B H 0.2481 0.1830 0.2659 0.028 Uiso 1 1 calc R . .
C10 C 0.2274(3) 0.2022(3) -0.0611(3) 0.0186(7) Uani 1 1 d . . .
C11 C 0.0685(3) 0.1853(3) 0.0685(3) 0.0222(7) Uani 1 1 d . . .
H11A H 0.0103 0.1110 0.0274 0.027 Uiso 1 1 calc R . .
H11B H 0.0355 0.2508 0.0628 0.027 Uiso 1 1 calc R . .
C19 C 0.6990(3) 0.3709(3) 0.1910(3) 0.0186(7) Uani 1 1 d . . .
C17 C 0.1341(3) 0.2531(3) -0.2029(3) 0.0241(8) Uani 1 1 d . . .
H17A H 0.0620 0.2256 -0.2581 0.029 Uiso 1 1 calc R . .
H17B H 0.2062 0.2361 -0.2459 0.029 Uiso 1 1 calc R . .
C27 C 0.9030(3) 0.4448(3) 0.3123(3) 0.0235(7) Uani 1 1 d . . .
H27A H 0.9417 0.4266 0.2416 0.028 Uiso 1 1 calc R . .
H27B H 0.9181 0.3852 0.3365 0.028 Uiso 1 1 calc R . .
C26 C 0.9517(3) 0.5730(4) 0.4065(3) 0.0270(8) Uani 1 1 d . . .
H26A H 0.9773 0.6261 0.3738 0.032 Uiso 1 1 calc R . .
H26B H 1.0207 0.5731 0.4543 0.032 Uiso 1 1 calc R . .
C15 C 0.0585(4) 0.0619(3) -0.2034(3) 0.0267(8) Uani 1 1 d . . .
H15A H -0.0263 0.0663 -0.2222 0.032 Uiso 1 1 calc R . .
H15B H 0.0573 0.0227 -0.1549 0.032 Uiso 1 1 calc R . .
C1 C 0.3921(3) 0.7380(3) 0.3303(3) 0.0191(7) Uani 1 1 d . . .
C12 C 0.0956(3) 0.2163(3) 0.1944(3) 0.0227(7) Uani 1 1 d . . .
H12A H 0.1178 0.3034 0.2435 0.027 Uiso 1 1 calc R . .
H12B H 0.0251 0.1873 0.2225 0.027 Uiso 1 1 calc R . .
C9 C 0.4317(4) 0.6517(4) 0.5200(3) 0.0312(9) Uani 1 1 d . . .
H9A H 0.4096 0.5648 0.4800 0.047 Uiso 1 1 calc R . .
H9B H 0.4431 0.6796 0.6017 0.047 Uiso 1 1 calc R . .
H9C H 0.5070 0.6738 0.4943 0.047 Uiso 1 1 calc R . .
C7 C 0.2062(4) 0.5171(4) 0.1835(3) 0.0284(8) Uani 1 1 d . . .
H7A H 0.1340 0.5567 0.1963 0.043 Uiso 1 1 calc R . .
H7B H 0.1825 0.4307 0.1384 0.043 Uiso 1 1 calc R . .
H7C H 0.2611 0.5455 0.1428 0.043 Uiso 1 1 calc R . .
C6 C 0.2708(3) 0.5462(3) 0.2988(3) 0.0223(7) Uani 1 1 d . . .
H6A H 0.2165 0.5142 0.3381 0.027 Uiso 1 1 calc R . .
H6B H 0.3441 0.5068 0.2857 0.027 Uiso 1 1 calc R . .
C18 C 0.1435(3) 0.3898(3) -0.1245(3) 0.0268(8) Uani 1 1 d . . .
H18A H 0.0736 0.4068 -0.0798 0.040 Uiso 1 1 calc R . .
H18B H 0.1449 0.4304 -0.1707 0.040 Uiso 1 1 calc R . .
H18C H 0.2179 0.4184 -0.0734 0.040 Uiso 1 1 calc R . .
C23 C 0.7730(4) 0.2738(4) -0.0536(3) 0.0266(8) Uani 1 1 d . . .
H23A H 0.7400 0.3492 -0.0224 0.040 Uiso 1 1 calc R . .
H23B H 0.7527 0.2297 -0.1358 0.040 Uiso 1 1 calc R . .
H23C H 0.8611 0.2902 -0.0369 0.040 Uiso 1 1 calc R . .
C24 C 0.7347(3) 0.5593(3) 0.3809(3) 0.0243(8) Uani 1 1 d . . .
H24A H 0.6577 0.5454 0.4104 0.029 Uiso 1 1 calc R . .
H24B H 0.7259 0.6134 0.3483 0.029 Uiso 1 1 calc R . .
C20 C 0.7368(3) 0.1766(3) 0.1760(3) 0.0240(8) Uani 1 1 d . . .
H20A H 0.7659 0.2220 0.2575 0.029 Uiso 1 1 calc R . .
H20B H 0.7902 0.1156 0.1386 0.029 Uiso 1 1 calc R . .
C21 C 0.6064(4) 0.1120(4) 0.1643(4) 0.0305(9) Uani 1 1 d . . .
H21A H 0.5517 0.1714 0.1979 0.046 Uiso 1 1 calc R . .
H21B H 0.6060 0.0642 0.2036 0.046 Uiso 1 1 calc R . .
H21C H 0.5796 0.0599 0.0839 0.046 Uiso 1 1 calc R . .
C25 C 0.8410(4) 0.6114(4) 0.4751(3) 0.0274(8) Uani 1 1 d . . .
H25A H 0.8314 0.5770 0.5273 0.033 Uiso 1 1 calc R . .
H25B H 0.8479 0.6994 0.5192 0.033 Uiso 1 1 calc R . .
C4 C 0.2577(4) 1.0105(4) 0.3898(4) 0.0376(10) Uani 1 1 d . . .
H4A H 0.2174 0.9887 0.3146 0.045 Uiso 1 1 calc R . .
H4B H 0.2169 1.0722 0.4490 0.045 Uiso 1 1 calc R . .
C3 C 0.3909(4) 1.0557(4) 0.3975(4) 0.0362(10) Uani 1 1 d . . .
H3A H 0.4243 1.1065 0.4774 0.043 Uiso 1 1 calc R . .
H3B H 0.4043 1.1019 0.3559 0.043 Uiso 1 1 calc R . .
C5 C 0.2538(4) 0.8994(4) 0.4078(3) 0.0277(8) Uani 1 1 d . . .
H5A H 0.2472 0.9209 0.4884 0.033 Uiso 1 1 calc R . .
H5B H 0.1851 0.8375 0.3608 0.033 Uiso 1 1 calc R . .
C8 C 0.3292(3) 0.7105(3) 0.4948(3) 0.0232(7) Uani 1 1 d . . .
H8A H 0.2538 0.6878 0.5213 0.028 Uiso 1 1 calc R . .
H8B H 0.3506 0.7982 0.5388 0.028 Uiso 1 1 calc R . .
C16 C 0.1132(5) -0.0160(4) -0.3137(4) 0.0397(11) Uani 1 1 d . . .
H16A H 0.1066 0.0172 -0.3658 0.060 Uiso 1 1 calc R . .
H16B H 0.0693 -0.0974 -0.3490 0.060 Uiso 1 1 calc R . .
H16C H 0.1985 -0.0174 -0.2965 0.060 Uiso 1 1 calc R . .
C22 C 0.7179(3) 0.1979(3) 0.0012(3) 0.0232(7) Uani 1 1 d . . .
H22A H 0.6289 0.1816 -0.0154 0.028 Uiso 1 1 calc R . .
H22B H 0.7489 0.1205 -0.0324 0.028 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 '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
N7 Cu2 N4 174.12(13) . . ?
N7 Cu2 Cu3 135.29(9) . . ?
N4 Cu2 Cu3 43.65(8) . . ?
N7 Cu2 Cu1 43.39(9) . . ?
N4 Cu2 Cu1 130.85(9) . . ?
Cu3 Cu2 Cu1 120.73(2) . . ?
N1 Cu1 N7 175.88(13) . . ?
N1 Cu1 Cu3 43.94(9) . 2_665 ?
N7 Cu1 Cu3 132.20(9) . 2_665 ?
N1 Cu1 Cu2 135.49(9) . . ?
N7 Cu1 Cu2 43.25(9) . . ?
Cu3 Cu1 Cu2 121.79(2) 2_665 . ?
N4 Cu3 N1 172.30(13) . 2_665 ?
N4 Cu3 Cu1 132.34(9) . 2_665 ?
N1 Cu3 Cu1 43.82(9) 2_665 2_665 ?
N4 Cu3 Cu2 44.10(9) . . ?
N1 Cu3 Cu2 129.13(9) 2_665 . ?
Cu1 Cu3 Cu2 117.28(2) 2_665 . ?
C1 N1 Cu1 133.3(2) . . ?
C1 N1 Cu3 134.4(2) . 2_665 ?
Cu1 N1 Cu3 92.24(13) . 2_665 ?
C1 N3 C6 117.1(3) . . ?
C1 N3 C8 114.9(3) . . ?
C6 N3 C8 112.6(3) . . ?
C1 N2 C2 121.9(3) . . ?
C1 N2 C5 123.3(3) . . ?
C2 N2 C5 111.4(3) . . ?
C10 N4 Cu3 136.1(2) . . ?
C10 N4 Cu2 131.5(2) . . ?
Cu3 N4 Cu2 92.25(13) . . ?
C10 N6 C14 120.3(3) . . ?
C10 N6 C11 123.5(3) . . ?
C14 N6 C11 110.4(3) . . ?
C10 N5 C15 116.7(3) . . ?
C10 N5 C17 118.2(3) . . ?
C15 N5 C17 113.5(3) . . ?
C19 N7 Cu2 134.2(3) . . ?
C19 N7 Cu1 132.5(3) . . ?
Cu2 N7 Cu1 93.36(13) . . ?
C19 N9 C24 121.6(3) . . ?
C19 N9 C27 123.5(3) . . ?
C24 N9 C27 110.9(3) . . ?
C19 N8 C22 116.7(3) . . ?
C19 N8 C20 114.6(3) . . ?
C22 N8 C20 112.3(3) . . ?
N6 C14 C13 103.5(3) . . ?
N6 C14 H14A 111.1 . . ?
C13 C14 H14A 111.1 . . ?
N6 C14 H14B 111.1 . . ?
C13 C14 H14B 111.1 . . ?
H14A C14 H14B 109.0 . . ?
N2 C2 C3 103.7(3) . . ?
N2 C2 H2A 111.0 . . ?
C3 C2 H2A 111.0 . . ?
N2 C2 H2B 111.0 . . ?
C3 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C12 C13 C14 102.2(3) . . ?
C12 C13 H13A 111.3 . . ?
C14 C13 H13A 111.3 . . ?
C12 C13 H13B 111.3 . . ?
C14 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
N4 C10 N6 124.2(3) . . ?
N4 C10 N5 125.5(3) . . ?
N6 C10 N5 110.2(3) . . ?
N6 C11 C12 103.7(3) . . ?
N6 C11 H11A 111.0 . . ?
C12 C11 H11A 111.0 . . ?
N6 C11 H11B 111.0 . . ?
C12 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
N7 C19 N9 123.5(3) . . ?
N7 C19 N8 125.7(3) . . ?
N9 C19 N8 110.7(3) . . ?
N5 C17 C18 112.0(3) . . ?
N5 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N5 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N9 C27 C26 104.4(3) . . ?
N9 C27 H27A 110.9 . . ?
C26 C27 H27A 110.9 . . ?
N9 C27 H27B 110.9 . . ?
C26 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C27 C26 C25 102.8(3) . . ?
C27 C26 H26A 111.2 . . ?
C25 C26 H26A 111.2 . . ?
C27 C26 H26B 111.2 . . ?
C25 C26 H26B 111.2 . . ?
H26A C26 H26B 109.1 . . ?
N5 C15 C16 114.1(3) . . ?
N5 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
N5 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N1 C1 N2 124.4(3) . . ?
N1 C1 N3 124.9(3) . . ?
N2 C1 N3 110.7(3) . . ?
C13 C12 C11 102.9(3) . . ?
C13 C12 H12A 111.2 . . ?
C11 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C6 C7 111.5(3) . . ?
N3 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
N3 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 C25 103.3(3) . . ?
N9 C24 H24A 111.1 . . ?
C25 C24 H24A 111.1 . . ?
N9 C24 H24B 111.1 . . ?
C25 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
N8 C20 C21 115.1(3) . . ?
N8 C20 H20A 108.5 . . ?
C21 C20 H20A 108.5 . . ?
N8 C20 H20B 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C25 C26 102.5(3) . . ?
C24 C25 H25A 111.3 . . ?
C26 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C26 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
C3 C4 C5 105.3(3) . . ?
C3 C4 H4A 110.7 . . ?
C5 C4 H4A 110.7 . . ?
C3 C4 H4B 110.7 . . ?
C5 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
C4 C3 C2 103.5(3) . . ?
C4 C3 H3A 111.1 . . ?
C2 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
N2 C5 C4 103.1(3) . . ?
N2 C5 H5A 111.1 . . ?
C4 C5 H5A 111.1 . . ?
N2 C5 H5B 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
N3 C8 C9 114.2(3) . . ?
N3 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N3 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C22 C23 111.2(3) . . ?
N8 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
N8 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
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
Cu2 N7 1.851(3) . ?
Cu2 N4 1.863(3) . ?
Cu2 Cu3 2.6751(7) . ?
Cu2 Cu1 2.6965(7) . ?
Cu1 N1 1.854(3) . ?
Cu1 N7 1.856(3) . ?
Cu1 Cu3 2.6756(7) 2_665 ?
Cu3 N4 1.848(3) . ?
Cu3 N1 1.858(3) 2_665 ?
Cu3 Cu1 2.6756(7) 2_665 ?
N1 C1 1.274(4) . ?
N1 Cu3 1.858(3) 2_665 ?
N3 C1 1.431(4) . ?
N3 C6 1.451(4) . ?
N3 C8 1.475(4) . ?
N2 C1 1.382(4) . ?
N2 C2 1.455(4) . ?
N2 C5 1.473(5) . ?
N4 C10 1.278(4) . ?
N6 C10 1.394(4) . ?
N6 C14 1.463(4) . ?
N6 C11 1.477(4) . ?
N5 C10 1.415(4) . ?
N5 C15 1.462(5) . ?
N5 C17 1.464(4) . ?
N7 C19 1.278(4) . ?
N9 C19 1.393(4) . ?
N9 C24 1.455(4) . ?
N9 C27 1.465(4) . ?
N8 C19 1.426(4) . ?
N8 C22 1.463(4) . ?
N8 C20 1.477(4) . ?
C14 C13 1.515(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C2 C3 1.510(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C13 C12 1.515(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 C12 1.524(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C17 C18 1.523(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C27 C26 1.519(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C26 C25 1.520(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C15 C16 1.508(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 C8 1.524(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 C6 1.515(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 C22 1.526(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.519(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C20 C21 1.525(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C4 C3 1.487(6) . ?
C4 C5 1.520(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126737
