#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/30/4303077.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_4303077
loop_
_publ_author_name
'Andrew L. Johnson'
'Alexander M. Willcocks'
'Stephen P. Richards'
_publ_contact_author_address
;
Department of Chemistry,
University of Bath.
Claverton Down.
Bath.
BA2 7AY
United Kingdon
;
_publ_contact_author_email       a.l.johnson@bath.ac.uk
_publ_contact_author_fax         '+44 (0) 1225 386231'
_publ_contact_author_name        'Dr. Andrew L. Johnson'
_publ_contact_author_phone       '+44 (0) 1225 384467'
_publ_section_title
;
Synthesis and Structures of Group 11 Metal Triazenide Complexes: Ligand
Supported Metallophilic Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8613
_journal_page_last               8622
_journal_paper_doi               10.1021/ic901051f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C57 H79 Cu3 N6'
_chemical_formula_weight         1038.88
_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                93.0140(10)
_cell_angle_beta                 99.3270(10)
_cell_angle_gamma                92.364(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9480(3)
_cell_length_b                   15.3420(4)
_cell_length_c                   15.5620(4)
_cell_measurement_reflns_used    53616
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      8.52
_cell_volume                     2807.42(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP 3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Kappa CCD Diffractometer'
_diffrn_measurement_method       'omega and phi 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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53616
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         8.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.8680
_exptl_absorpt_correction_T_min  0.7593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         12403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0469P)²+1.5379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                8645
_reflns_number_total             12403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901051f_si_001_5.cif
_cod_data_source_block           Cu3L2Mes
_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.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to
'constr' 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        2807.42(12)
_cod_database_code               4303077
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 0.21855(3) 0.22567(2) 0.87776(2) 0.02539(9) Uani 1 1 d . . .
Cu3 Cu 0.17235(3) 0.35534(2) 0.799252(19) 0.02467(9) Uani 1 1 d . . .
Cu1 Cu 0.28639(2) 0.23102(2) 0.72134(2) 0.02415(9) Uani 1 1 d . . .
N4 N 0.21606(17) 0.28696(13) 0.62347(13) 0.0234(4) Uani 1 1 d . . .
N5 N 0.17139(17) 0.36318(14) 0.61561(14) 0.0246(5) Uani 1 1 d . . .
N2 N 0.37158(18) 0.10048(14) 0.84000(14) 0.0257(5) Uani 1 1 d . . .
C106 C 0.0495(3) 0.31857(19) 0.94030(19) 0.0358(7) Uani 1 1 d . . .
N3 N 0.28414(17) 0.11621(13) 0.87724(13) 0.0239(4) Uani 1 1 d . . .
N1 N 0.38734(18) 0.15329(14) 0.78001(14) 0.0257(5) Uani 1 1 d . . .
N6 N 0.15797(18) 0.40334(14) 0.68864(14) 0.0252(5) Uani 1 1 d . . .
C101 C 0.1606(2) 0.33387(17) 0.92167(17) 0.0270(6) Uani 1 1 d . . .
C13 C 0.2677(2) 0.05579(17) 0.94272(17) 0.0257(5) Uani 1 1 d . . .
C25 C 0.2152(2) 0.24244(16) 0.53914(16) 0.0249(5) Uani 1 1 d . . .
C1 C 0.4917(2) 0.13976(18) 0.74772(17) 0.0284(6) Uani 1 1 d . . .
C30 C 0.1202(2) 0.18782(17) 0.50372(17) 0.0275(6) Uani 1 1 d . . .
C2 C 0.5792(2) 0.2049(2) 0.76973(19) 0.0355(7) Uani 1 1 d . . .
C26 C 0.3110(2) 0.25108(18) 0.49757(18) 0.0320(6) Uani 1 1 d . . .
C42 C 0.1728(3) 0.56175(18) 0.71208(18) 0.0342(6) Uani 1 1 d . . .
C18 C 0.1924(2) -0.01749(18) 0.91926(18) 0.0312(6) Uani 1 1 d . . .
C108 C 0.0473(5) 0.4689(3) 1.1422(3) 0.0761(13) Uani 1 1 d . . .
H10A H 0.0377 0.4277 1.1868 0.114 Uiso 1 1 calc R . .
H10B H -0.0256 0.4942 1.1218 0.114 Uiso 1 1 calc R . .
H10C H 0.1033 0.5156 1.1673 0.114 Uiso 1 1 calc R . .
C38 C -0.0038(2) 0.49122(18) 0.62900(17) 0.0302(6) Uani 1 1 d . . .
C29 C 0.1219(2) 0.14250(19) 0.42442(18) 0.0338(6) Uani 1 1 d . . .
H29 H 0.0592 0.1041 0.3997 0.041 Uiso 1 1 calc R . .
C37 C 0.1081(2) 0.48690(16) 0.67557(16) 0.0259(5) Uani 1 1 d . . .
C47 C -0.1099(3) 0.3572(2) 0.6663(2) 0.0402(7) Uani 1 1 d . . .
H47A H -0.0419 0.3439 0.7068 0.060 Uiso 1 1 calc R . .
H47B H -0.1508 0.3026 0.6416 0.060 Uiso 1 1 calc R . .
H47C H -0.1593 0.3918 0.6976 0.060 Uiso 1 1 calc R . .
C34 C 0.0213(2) 0.17578(19) 0.55283(18) 0.0321(6) Uani 1 1 d . . .
H34 H 0.0207 0.2296 0.5918 0.039 Uiso 1 1 calc R . .
C14 C 0.3236(2) 0.07406(18) 1.02837(18) 0.0305(6) Uani 1 1 d . . .
C102 C 0.2358(3) 0.39240(18) 0.97981(18) 0.0339(6) Uani 1 1 d . . .
C27 C 0.3065(3) 0.2061(2) 0.4168(2) 0.0405(7) Uani 1 1 d . . .
H27 H 0.3686 0.2127 0.3861 0.049 Uiso 1 1 calc R . .
C19 C 0.1287(3) -0.03481(19) 0.8267(2) 0.0366(7) Uani 1 1 d . . .
H19 H 0.1585 0.0094 0.7899 0.044 Uiso 1 1 calc R . .
C46 C -0.0752(2) 0.40908(19) 0.59297(18) 0.0322(6) Uani 1 1 d . . .
H46 H -0.0266 0.3714 0.5616 0.039 Uiso 1 1 calc R . .
C6 C 0.5030(3) 0.0650(2) 0.6943(2) 0.0383(7) Uani 1 1 d . . .
C39 C -0.0466(3) 0.5739(2) 0.6202(2) 0.0390(7) Uani 1 1 d . . .
H39 H -0.1209 0.5791 0.5887 0.047 Uiso 1 1 calc R . .
C103 C 0.1975(3) 0.4351(2) 1.0492(2) 0.0441(8) Uani 1 1 d . . .
H103 H 0.2481 0.4753 1.0866 0.053 Uiso 1 1 calc R . .
C105 C 0.0164(3) 0.3619(2) 1.0123(2) 0.0449(8) Uani 1 1 d . . .
H105 H -0.0579 0.3501 1.0246 0.054 Uiso 1 1 calc R . .
C15 C 0.3038(3) 0.0144(2) 1.0905(2) 0.0381(7) Uani 1 1 d . . .
H15 H 0.3411 0.0246 1.1492 0.046 Uiso 1 1 calc R . .
C31 C 0.4152(3) 0.3070(2) 0.5392(2) 0.0423(7) Uani 1 1 d . . .
H31 H 0.4126 0.3126 0.6032 0.051 Uiso 1 1 calc R . .
C16 C 0.2320(3) -0.0579(2) 1.0683(2) 0.0412(7) Uani 1 1 d . . .
H16 H 0.2207 -0.0976 1.1113 0.049 Uiso 1 1 calc R . .
C7 C 0.4041(3) 0.0004(2) 0.6633(3) 0.0537(9) Uani 1 1 d . . .
H7 H 0.3478 0.0072 0.7039 0.064 Uiso 1 1 calc R . .
C11 C 0.6378(6) 0.2880(4) 0.9142(3) 0.105(2) Uani 1 1 d . . .
H11A H 0.7179 0.2916 0.9073 0.158 Uiso 1 1 calc R . .
H11B H 0.6219 0.2346 0.9429 0.158 Uiso 1 1 calc R . .
H11C H 0.6214 0.3390 0.9498 0.158 Uiso 1 1 calc R . .
C40 C 0.0157(3) 0.6484(2) 0.6560(2) 0.0456(8) Uani 1 1 d . . .
H40 H -0.0160 0.7039 0.6492 0.055 Uiso 1 1 calc R . .
C104 C 0.0883(3) 0.4212(2) 1.0660(2) 0.0495(9) Uani 1 1 d . . .
C43 C 0.2939(3) 0.5578(2) 0.7594(2) 0.0430(7) Uani 1 1 d . . .
H43 H 0.3079 0.4953 0.7707 0.052 Uiso 1 1 calc R . .
C28 C 0.2137(3) 0.1524(2) 0.38058(19) 0.0395(7) Uani 1 1 d . . .
H28 H 0.2126 0.1221 0.3256 0.047 Uiso 1 1 calc R . .
C17 C 0.1762(3) -0.0734(2) 0.9841(2) 0.0400(7) Uani 1 1 d . . .
H17 H 0.1255 -0.1233 0.9699 0.048 Uiso 1 1 calc R . .
C22 C 0.4034(3) 0.1534(2) 1.05484(19) 0.0376(7) Uani 1 1 d . . .
H22 H 0.3983 0.1906 1.0036 0.045 Uiso 1 1 calc R . .
C33 C 0.5253(3) 0.2663(3) 0.5295(2) 0.0508(8) Uani 1 1 d . . .
H33A H 0.5341 0.2634 0.4679 0.076 Uiso 1 1 calc R . .
H33B H 0.5248 0.2072 0.5505 0.076 Uiso 1 1 calc R . .
H33C H 0.5887 0.3019 0.5638 0.076 Uiso 1 1 calc R . .
C4 C 0.6947(3) 0.1178(3) 0.6890(2) 0.0537(10) Uani 1 1 d . . .
H4 H 0.7651 0.1094 0.6697 0.064 Uiso 1 1 calc R . .
C35 C -0.0944(3) 0.1658(2) 0.4932(2) 0.0448(8) Uani 1 1 d . . .
H35A H -0.1037 0.2156 0.4561 0.067 Uiso 1 1 calc R . .
H35B H -0.1549 0.1639 0.5288 0.067 Uiso 1 1 calc R . .
H35C H -0.0987 0.1115 0.4564 0.067 Uiso 1 1 calc R . .
C10 C 0.5648(3) 0.2861(2) 0.8265(2) 0.0430(7) Uani 1 1 d . . .
H10 H 0.4840 0.2843 0.8362 0.052 Uiso 1 1 calc R . .
C44 C 0.3779(4) 0.5892(5) 0.7023(3) 0.0938(17) Uani 1 1 d . . .
H44A H 0.3709 0.5502 0.6496 0.141 Uiso 1 1 calc R . .
H44B H 0.4553 0.5889 0.7348 0.141 Uiso 1 1 calc R . .
H44C H 0.3614 0.6487 0.6859 0.141 Uiso 1 1 calc R . .
C36 C 0.0385(3) 0.0991(2) 0.6112(2) 0.0495(8) Uani 1 1 d . . .
H36A H 0.0426 0.0453 0.5752 0.074 Uiso 1 1 calc R . .
H36B H -0.0254 0.0931 0.6431 0.074 Uiso 1 1 calc R . .
H36C H 0.1093 0.1096 0.6527 0.074 Uiso 1 1 calc R . .
C41 C 0.1234(3) 0.64277(19) 0.7015(2) 0.0442(8) Uani 1 1 d . . .
H41 H 0.1652 0.6946 0.7263 0.053 Uiso 1 1 calc R . .
C5 C 0.6076(3) 0.0554(3) 0.6668(2) 0.0507(9) Uani 1 1 d . . .
H5A H 0.6188 0.0047 0.6321 0.061 Uiso 1 1 calc R . .
C23 C 0.3700(4) 0.2081(2) 1.1301(2) 0.0571(9) Uani 1 1 d . . .
H23A H 0.2920 0.2261 1.1137 0.086 Uiso 1 1 calc R . .
H23B H 0.4217 0.2600 1.1435 0.086 Uiso 1 1 calc R . .
H23C H 0.3747 0.1734 1.1815 0.086 Uiso 1 1 calc R . .
C24 C 0.5259(3) 0.1255(3) 1.0757(3) 0.0615(10) Uani 1 1 d . . .
H24A H 0.5324 0.0857 1.1233 0.092 Uiso 1 1 calc R . .
H24B H 0.5769 0.1773 1.0933 0.092 Uiso 1 1 calc R . .
H24C H 0.5469 0.0957 1.0237 0.092 Uiso 1 1 calc R . .
C107 C 0.3584(3) 0.4072(2) 0.9686(2) 0.0448(8) Uani 1 1 d . . .
H10D H 0.3841 0.4676 0.9877 0.067 Uiso 1 1 calc R . .
H10E H 0.3650 0.3965 0.9071 0.067 Uiso 1 1 calc R . .
H10F H 0.4055 0.3671 1.0039 0.067 Uiso 1 1 calc R . .
C109 C -0.0331(3) 0.2543(3) 0.8843(2) 0.0494(8) Uani 1 1 d . . .
H10G H -0.0443 0.2024 0.9167 0.074 Uiso 1 1 calc R . .
H10H H -0.0030 0.2372 0.8312 0.074 Uiso 1 1 calc R . .
H10I H -0.1059 0.2813 0.8684 0.074 Uiso 1 1 calc R . .
C48 C -0.1815(3) 0.4255(2) 0.5278(2) 0.0434(7) Uani 1 1 d . . .
H48A H -0.2354 0.4564 0.5581 0.065 Uiso 1 1 calc R . .
H48B H -0.2170 0.3695 0.5016 0.065 Uiso 1 1 calc R . .
H48C H -0.1604 0.4612 0.4819 0.065 Uiso 1 1 calc R . .
C21 C 0.1502(4) -0.1247(3) 0.7886(3) 0.0672(11) Uani 1 1 d . . .
H21A H 0.2321 -0.1307 0.7919 0.101 Uiso 1 1 calc R . .
H21B H 0.1131 -0.1316 0.7276 0.101 Uiso 1 1 calc R . .
H21C H 0.1192 -0.1697 0.8219 0.101 Uiso 1 1 calc R . .
C3 C 0.6813(3) 0.1922(3) 0.7387(2) 0.0471(8) Uani 1 1 d . . .
H3 H 0.7419 0.2353 0.7522 0.057 Uiso 1 1 calc R . .
C20 C 0.0034(3) -0.0220(3) 0.8226(3) 0.0672(11) Uani 1 1 d . . .
H20A H -0.0284 -0.0641 0.8585 0.101 Uiso 1 1 calc R . .
H20B H -0.0352 -0.0310 0.7621 0.101 Uiso 1 1 calc R . .
H20C H -0.0075 0.0376 0.8447 0.101 Uiso 1 1 calc R . .
C8 C 0.3471(5) 0.0201(4) 0.5738(5) 0.114(2) Uani 1 1 d . . .
H8A H 0.3298 0.0819 0.5733 0.172 Uiso 1 1 calc R . .
H8B H 0.2766 -0.0162 0.5579 0.172 Uiso 1 1 calc R . .
H8C H 0.3978 0.0073 0.5316 0.172 Uiso 1 1 calc R . .
C12 C 0.5852(8) 0.3690(3) 0.7843(4) 0.128(3) Uani 1 1 d . . .
H12A H 0.5663 0.4186 0.8207 0.192 Uiso 1 1 calc R . .
H12B H 0.5374 0.3677 0.7267 0.192 Uiso 1 1 calc R . .
H12C H 0.6653 0.3753 0.7778 0.192 Uiso 1 1 calc R . .
C9 C 0.4355(6) -0.0946(3) 0.6604(4) 0.0997(19) Uani 1 1 d . . .
H9A H 0.4778 -0.1057 0.6123 0.150 Uiso 1 1 calc R . .
H9B H 0.3662 -0.1327 0.6514 0.150 Uiso 1 1 calc R . .
H9C H 0.4828 -0.1066 0.7156 0.150 Uiso 1 1 calc R . .
C45 C 0.3138(4) 0.6101(3) 0.8469(3) 0.0741(12) Uani 1 1 d . . .
H45A H 0.3002 0.6717 0.8376 0.111 Uiso 1 1 calc R . .
H45B H 0.3923 0.6048 0.8756 0.111 Uiso 1 1 calc R . .
H45C H 0.2617 0.5874 0.8840 0.111 Uiso 1 1 calc R . .
C32 C 0.4110(4) 0.3969(3) 0.5081(5) 0.0961(18) Uani 1 1 d . . .
H32A H 0.4120 0.3945 0.4452 0.144 Uiso 1 1 calc R . .
H32B H 0.4770 0.4325 0.5385 0.144 Uiso 1 1 calc R . .
H32C H 0.3413 0.4231 0.5201 0.144 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
N3 Cu2 C101 160.08(10) . . ?
N3 Cu2 Cu3 146.77(7) . . ?
C101 Cu2 Cu3 52.29(7) . . ?
N3 Cu2 Cu1 82.45(6) . . ?
C101 Cu2 Cu1 115.83(8) . . ?
Cu3 Cu2 Cu1 64.331(12) . . ?
N6 Cu3 C101 163.42(10) . . ?
N6 Cu3 Cu2 144.40(7) . . ?
C101 Cu3 Cu2 51.58(7) . . ?
N6 Cu3 Cu1 83.18(6) . . ?
C101 Cu3 Cu1 113.38(7) . . ?
Cu2 Cu3 Cu1 62.562(12) . . ?
N4 Cu1 N1 154.80(9) . . ?
N4 Cu1 Cu2 127.09(6) . . ?
N1 Cu1 Cu2 77.45(6) . . ?
N4 Cu1 Cu3 79.06(6) . . ?
N1 Cu1 Cu3 125.74(7) . . ?
Cu2 Cu1 Cu3 53.107(10) . . ?
N5 N4 C25 111.22(19) . . ?
N5 N4 Cu1 132.00(17) . . ?
C25 N4 Cu1 116.66(15) . . ?
N6 N5 N4 114.9(2) . . ?
N1 N2 N3 114.42(19) . . ?
C105 C106 C101 120.1(3) . . ?
C105 C106 C109 119.1(3) . . ?
C101 C106 C109 120.8(3) . . ?
N2 N3 C13 113.24(19) . . ?
N2 N3 Cu2 123.01(16) . . ?
C13 N3 Cu2 120.28(16) . . ?
N2 N1 C1 112.39(19) . . ?
N2 N1 Cu1 129.51(17) . . ?
C1 N1 Cu1 117.51(16) . . ?
N5 N6 C37 112.26(19) . . ?
N5 N6 Cu3 126.60(16) . . ?
C37 N6 Cu3 120.17(16) . . ?
C106 C101 C102 117.6(2) . . ?
C106 C101 Cu2 110.6(2) . . ?
C102 C101 Cu2 118.89(19) . . ?
C106 C101 Cu3 116.31(19) . . ?
C102 C101 Cu3 110.62(19) . . ?
Cu2 C101 Cu3 76.13(9) . . ?
C14 C13 C18 122.0(2) . . ?
C14 C13 N3 118.9(2) . . ?
C18 C13 N3 119.0(2) . . ?
C30 C25 C26 122.1(2) . . ?
C30 C25 N4 118.1(2) . . ?
C26 C25 N4 119.7(2) . . ?
C2 C1 C6 122.0(2) . . ?
C2 C1 N1 117.4(2) . . ?
C6 C1 N1 120.5(3) . . ?
C29 C30 C25 117.9(2) . . ?
C29 C30 C34 121.3(2) . . ?
C25 C30 C34 120.8(2) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 C10 120.8(3) . . ?
C1 C2 C10 121.3(2) . . ?
C27 C26 C25 117.5(3) . . ?
C27 C26 C31 121.3(3) . . ?
C25 C26 C31 121.2(2) . . ?
C37 C42 C41 117.7(3) . . ?
C37 C42 C43 122.3(2) . . ?
C41 C42 C43 120.0(3) . . ?
C17 C18 C13 117.7(3) . . ?
C17 C18 C19 120.7(3) . . ?
C13 C18 C19 121.6(2) . . ?
C104 C108 H10A 109.5 . . ?
C104 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
C104 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C39 C38 C37 117.0(3) . . ?
C39 C38 C46 121.5(3) . . ?
C37 C38 C46 121.5(2) . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C42 C37 C38 122.0(2) . . ?
C42 C37 N6 117.6(2) . . ?
C38 C37 N6 120.3(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C30 C34 C36 110.7(2) . . ?
C30 C34 C35 113.4(2) . . ?
C36 C34 C35 110.8(3) . . ?
C30 C34 H34 107.2 . . ?
C36 C34 H34 107.2 . . ?
C35 C34 H34 107.2 . . ?
C13 C14 C15 117.2(3) . . ?
C13 C14 C22 122.6(2) . . ?
C15 C14 C22 120.2(3) . . ?
C103 C102 C101 119.8(3) . . ?
C103 C102 C107 119.2(3) . . ?
C101 C102 C107 121.0(3) . . ?
C28 C27 C26 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C20 C19 C21 111.6(3) . . ?
C20 C19 C18 111.0(3) . . ?
C21 C19 C18 111.8(3) . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C18 C19 H19 107.4 . . ?
C38 C46 C47 111.2(2) . . ?
C38 C46 C48 114.4(2) . . ?
C47 C46 C48 109.0(2) . . ?
C38 C46 H46 107.3 . . ?
C47 C46 H46 107.3 . . ?
C48 C46 H46 107.3 . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 C7 121.1(3) . . ?
C1 C6 C7 121.5(3) . . ?
C40 C39 C38 121.8(3) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C104 C103 C102 122.3(3) . . ?
C104 C103 H103 118.9 . . ?
C102 C103 H103 118.9 . . ?
C104 C105 C106 121.8(3) . . ?
C104 C105 H105 119.1 . . ?
C106 C105 H105 119.1 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C32 C31 C33 111.8(3) . . ?
C32 C31 C26 111.2(3) . . ?
C33 C31 C26 113.5(3) . . ?
C32 C31 H31 106.6 . . ?
C33 C31 H31 106.6 . . ?
C26 C31 H31 106.6 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C8 C7 C6 110.1(3) . . ?
C8 C7 C9 108.0(4) . . ?
C6 C7 C9 114.4(4) . . ?
C8 C7 H7 108.0 . . ?
C6 C7 H7 108.0 . . ?
C9 C7 H7 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C105 C104 C103 118.4(3) . . ?
C105 C104 C108 119.9(4) . . ?
C103 C104 C108 121.7(4) . . ?
C42 C43 C45 112.3(3) . . ?
C42 C43 C44 110.5(3) . . ?
C45 C43 C44 110.3(4) . . ?
C42 C43 H43 107.8 . . ?
C45 C43 H43 107.8 . . ?
C44 C43 H43 107.9 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C14 C22 C23 112.1(3) . . ?
C14 C22 C24 110.1(3) . . ?
C23 C22 C24 111.8(3) . . ?
C14 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C12 C10 C11 109.5(4) . . ?
C12 C10 C2 113.1(3) . . ?
C11 C10 C2 112.5(3) . . ?
C12 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C2 C10 H10 107.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C41 C42 121.1(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C102 C107 H10D 109.5 . . ?
C102 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C102 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C106 C109 H10G 109.5 . . ?
C106 C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C106 C109 H10I 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
Cu2 N3 1.882(2) . ?
Cu2 C101 1.957(3) . ?
Cu2 Cu3 2.4254(4) . ?
Cu2 Cu1 2.6915(4) . ?
Cu3 N6 1.893(2) . ?
Cu3 C101 1.976(3) . ?
Cu3 Cu1 2.7333(4) . ?
Cu1 N4 1.883(2) . ?
Cu1 N1 1.894(2) . ?
N4 N5 1.309(3) . ?
N4 C25 1.445(3) . ?
N5 N6 1.300(3) . ?
N2 N1 1.299(3) . ?
N2 N3 1.299(3) . ?
C106 C105 1.394(4) . ?
C106 C101 1.417(4) . ?
C106 C109 1.503(5) . ?
N3 C13 1.444(3) . ?
N1 C1 1.436(3) . ?
N6 C37 1.446(3) . ?
C101 C102 1.420(4) . ?
C13 C14 1.399(4) . ?
C13 C18 1.405(4) . ?
C25 C30 1.402(4) . ?
C25 C26 1.409(4) . ?
C1 C2 1.404(4) . ?
C1 C6 1.405(4) . ?
C30 C29 1.388(4) . ?
C30 C34 1.518(4) . ?
C2 C3 1.400(4) . ?
C2 C10 1.521(5) . ?
C26 C27 1.393(4) . ?
C26 C31 1.516(4) . ?
C42 C37 1.398(4) . ?
C42 C41 1.404(4) . ?
C42 C43 1.518(4) . ?
C18 C17 1.390(4) . ?
C18 C19 1.521(4) . ?
C108 C104 1.519(5) . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C38 C39 1.392(4) . ?
C38 C37 1.420(4) . ?
C38 C46 1.520(4) . ?
C29 C28 1.390(4) . ?
C29 H29 0.9500 . ?
C47 C46 1.526(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C34 C36 1.524(4) . ?
C34 C35 1.533(4) . ?
C34 H34 1.0000 . ?
C14 C15 1.407(4) . ?
C14 C22 1.511(4) . ?
C102 C103 1.384(4) . ?
C102 C107 1.513(4) . ?
C27 C28 1.378(5) . ?
C27 H27 0.9500 . ?
C19 C20 1.510(5) . ?
C19 C21 1.519(5) . ?
C19 H19 1.0000 . ?
C46 C48 1.530(4) . ?
C46 H46 1.0000 . ?
C6 C5 1.396(4) . ?
C6 C7 1.511(5) . ?
C39 C40 1.378(5) . ?
C39 H39 0.9500 . ?
C103 C104 1.383(5) . ?
C103 H103 0.9500 . ?
C105 C104 1.373(5) . ?
C105 H105 0.9500 . ?
C15 C16 1.368(5) . ?
C15 H15 0.9500 . ?
C31 C32 1.486(6) . ?
C31 C33 1.505(5) . ?
C31 H31 1.0000 . ?
C16 C17 1.375(5) . ?
C16 H16 0.9500 . ?
C7 C8 1.499(7) . ?
C7 C9 1.520(5) . ?
C7 H7 1.0000 . ?
C11 C10 1.494(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C40 C41 1.373(5) . ?
C40 H40 0.9500 . ?
C43 C45 1.523(5) . ?
C43 C44 1.524(6) . ?
C43 H43 1.0000 . ?
C28 H28 0.9500 . ?
C17 H17 0.9500 . ?
C22 C23 1.519(5) . ?
C22 C24 1.531(5) . ?
C22 H22 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C4 C5 1.372(6) . ?
C4 C3 1.374(5) . ?
C4 H4 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C10 C12 1.491(7) . ?
C10 H10 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41 0.9500 . ?
C5 H5A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 H3 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127032
