#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/30/4303073.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_4303073
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            'C48 H69 Cu2 N6'
_chemical_formula_weight         857.17
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.4740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.4390(4)
_cell_length_b                   10.43100(10)
_cell_length_c                   21.2250(2)
_cell_measurement_reflns_used    77888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.62
_cell_volume                     9281.94(17)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77888
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.9106
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         10630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0325P)²+14.5278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                8674
_reflns_number_total             10630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901051f_si_001_1.cif
_cod_data_source_block           Cu2L2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        9281.93(15)
_cod_database_code               4303073
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cu1 Cu 0.222582(5) 0.28389(2) -0.036251(11) 0.02237(7) Uani 1 1 d . . .
Cu2 Cu -0.008812(5) 0.40452(2) 0.296547(12) 0.02098(7) Uani 0.95 1 d P . 1
Cu2A Cu 0.02784(12) 0.4072(5) 0.2928(3) 0.0311(11) Uiso 0.05 1 d P . 2
N1 N 0.22041(4) 0.32790(16) 0.04755(8) 0.0225(3) Uani 1 1 d . . .
N2 N 0.24359(4) 0.31549(15) 0.11013(8) 0.0224(3) Uani 1 1 d . . .
N3 N 0.26982(4) 0.26681(16) 0.11288(8) 0.0232(3) Uani 1 1 d . . .
N4 N 0.03457(4) 0.41499(16) 0.35827(8) 0.0209(3) Uani 0.95 1 d P A 1
N5 N 0.05835(4) 0.40244(16) 0.34159(8) 0.0208(3) Uani 0.95 1 d P A 1
N6 N 0.05057(4) 0.39188(16) 0.27487(8) 0.0208(3) Uani 0.95 1 d P . 1
N6A N -0.0374(8) 0.401(3) 0.2815(17) 0.026(7) Uiso 0.05 1 d P . 2
N5A N -0.0178(9) 0.405(4) 0.349(2) 0.038(9) Uiso 0.05 1 d P A 2
N4A N 0.0136(9) 0.407(3) 0.3594(18) 0.028(7) Uiso 0.05 1 d P A 2
C1 C 0.19200(4) 0.38477(19) 0.04778(9) 0.0234(4) Uani 1 1 d . . .
C2 C 0.17027(5) 0.3073(2) 0.06049(10) 0.0255(4) Uani 1 1 d . . .
C3 C 0.14195(5) 0.3643(2) 0.05422(11) 0.0314(5) Uani 1 1 d . . .
H3 H 0.1270 0.3146 0.0634 0.038 Uiso 1 1 calc R . .
C4 C 0.13510(5) 0.4912(2) 0.03489(11) 0.0340(5) Uani 1 1 d . . .
H4 H 0.1154 0.5273 0.0299 0.041 Uiso 1 1 calc R . .
C5 C 0.15682(5) 0.5653(2) 0.02291(11) 0.0322(5) Uani 1 1 d . . .
H5 H 0.1520 0.6527 0.0100 0.039 Uiso 1 1 calc R . .
C6 C 0.18579(5) 0.5140(2) 0.02949(10) 0.0271(4) Uani 1 1 d . . .
C7 C 0.17649(5) 0.1655(2) 0.07682(11) 0.0327(5) Uani 1 1 d . . .
H7 H 0.2001 0.1532 0.1025 0.039 Uiso 1 1 calc R . .
C8 C 0.16492(8) 0.0890(2) 0.00862(14) 0.0524(7) Uani 1 1 d . . .
H8A H 0.1417 0.0965 -0.0168 0.079 Uiso 1 1 calc R . .
H8B H 0.1708 -0.0014 0.0192 0.079 Uiso 1 1 calc R . .
H8C H 0.1749 0.1230 -0.0202 0.079 Uiso 1 1 calc R . .
C9 C 0.16130(6) 0.1118(3) 0.12218(14) 0.0480(6) Uani 1 1 d . . .
H9A H 0.1681 0.1629 0.1649 0.072 Uiso 1 1 calc R . .
H9B H 0.1680 0.0226 0.1344 0.072 Uiso 1 1 calc R . .
H9C H 0.1380 0.1153 0.0964 0.072 Uiso 1 1 calc R . .
C10 C 0.20902(5) 0.5960(2) 0.01399(12) 0.0356(5) Uani 1 1 d . . .
H10 H 0.2306 0.5554 0.0377 0.043 Uiso 1 1 calc R . .
C11 C 0.21174(7) 0.7327(3) 0.04183(18) 0.0585(8) Uani 1 1 d . . .
H11A H 0.1914 0.7775 0.0165 0.088 Uiso 1 1 calc R . .
H11B H 0.2287 0.7781 0.0352 0.088 Uiso 1 1 calc R . .
H11C H 0.2168 0.7301 0.0917 0.088 Uiso 1 1 calc R . .
C12 C 0.19970(7) 0.5968(3) -0.06488(14) 0.0514(7) Uani 1 1 d . . .
H12A H 0.1988 0.5085 -0.0814 0.077 Uiso 1 1 calc R . .
H12B H 0.2156 0.6451 -0.0739 0.077 Uiso 1 1 calc R . .
H12C H 0.1787 0.6372 -0.0895 0.077 Uiso 1 1 calc R . .
C13 C 0.29486(5) 0.2597(2) 0.18371(10) 0.0264(4) Uani 1 1 d . . .
C14 C 0.29538(5) 0.1574(2) 0.22683(10) 0.0309(5) Uani 1 1 d . . .
C15 C 0.32019(6) 0.1541(3) 0.29415(11) 0.0403(6) Uani 1 1 d . . .
H15 H 0.3208 0.0876 0.3252 0.048 Uiso 1 1 calc R . .
C16 C 0.34375(6) 0.2457(3) 0.31601(12) 0.0450(6) Uani 1 1 d . . .
H16 H 0.3604 0.2415 0.3619 0.054 Uiso 1 1 calc R . .
C17 C 0.34345(5) 0.3436(3) 0.27199(12) 0.0409(6) Uani 1 1 d . . .
H17 H 0.3601 0.4054 0.2877 0.049 Uiso 1 1 calc R . .
C18 C 0.31885(5) 0.3529(2) 0.20430(10) 0.0304(5) Uani 1 1 d . . .
C19 C 0.26992(5) 0.0539(2) 0.20438(11) 0.0349(5) Uani 1 1 d . . .
H19 H 0.2571 0.0610 0.1527 0.042 Uiso 1 1 calc R . .
C20 C 0.24732(6) 0.0737(3) 0.23876(14) 0.0530(7) Uani 1 1 d . . .
H20A H 0.2593 0.0662 0.2895 0.080 Uiso 1 1 calc R . .
H20B H 0.2305 0.0085 0.2218 0.080 Uiso 1 1 calc R . .
H20C H 0.2377 0.1591 0.2270 0.080 Uiso 1 1 calc R . .
C21 C 0.28408(6) -0.0816(2) 0.22032(14) 0.0477(6) Uani 1 1 d . . .
H21A H 0.2997 -0.0919 0.2011 0.071 Uiso 1 1 calc R . .
H21B H 0.2670 -0.1449 0.1991 0.071 Uiso 1 1 calc R . .
H21C H 0.2946 -0.0946 0.2710 0.071 Uiso 1 1 calc R . .
C22 C 0.31775(5) 0.4616(2) 0.15569(12) 0.0354(5) Uani 1 1 d . . .
H22 H 0.3071 0.4276 0.1070 0.042 Uiso 1 1 calc R . .
C23 C 0.29728(6) 0.5724(2) 0.16077(14) 0.0448(6) Uani 1 1 d . . .
H23A H 0.2764 0.5396 0.1542 0.067 Uiso 1 1 calc R . .
H23B H 0.2944 0.6359 0.1245 0.067 Uiso 1 1 calc R . .
H23C H 0.3079 0.6127 0.2068 0.067 Uiso 1 1 calc R . .
C24 C 0.35059(6) 0.5122(3) 0.16653(15) 0.0497(6) Uani 1 1 d . . .
H24A H 0.3612 0.5521 0.2127 0.075 Uiso 1 1 calc R . .
H24B H 0.3480 0.5758 0.1305 0.075 Uiso 1 1 calc R . .
H24C H 0.3636 0.4409 0.1633 0.075 Uiso 1 1 calc R . .
C25 C 0.04462(5) 0.4366(2) 0.43210(10) 0.0265(4) Uani 1 1 d . . .
H25 H 0.0673 0.4453 0.4394 0.032 Uiso 1 1 calc R A 1
C26 C 0.05280(5) 0.3321(2) 0.47780(10) 0.0302(4) Uani 1 1 d . A .
C27 C 0.06140(6) 0.3592(2) 0.54840(11) 0.0404(6) Uani 1 1 d . . .
H27 H 0.0674 0.2906 0.5810 0.049 Uiso 1 1 calc R A .
C28 C 0.06137(6) 0.4817(3) 0.57155(12) 0.0433(6) Uani 1 1 d . A .
H28 H 0.0671 0.4970 0.6196 0.052 Uiso 1 1 calc R . .
C29 C 0.05311(6) 0.5824(2) 0.52572(12) 0.0405(5) Uani 1 1 d . . .
H29 H 0.0530 0.6668 0.5424 0.049 Uiso 1 1 calc R A .
C30 C 0.04485(5) 0.5632(2) 0.45483(11) 0.0329(5) Uani 1 1 d . A .
C31 C 0.05315(6) 0.1973(2) 0.45321(12) 0.0383(5) Uani 1 1 d . . .
H31 H 0.0404 0.1971 0.4014 0.046 Uiso 1 1 calc R A .
C32 C 0.03714(10) 0.1030(3) 0.48328(19) 0.0754(10) Uani 1 1 d . A .
H32A H 0.0502 0.0941 0.5336 0.113 Uiso 1 1 calc R . .
H32B H 0.0350 0.0193 0.4607 0.113 Uiso 1 1 calc R . .
H32C H 0.0159 0.1351 0.4748 0.113 Uiso 1 1 calc R . .
C33 C 0.08680(7) 0.1561(3) 0.46793(19) 0.0726(10) Uani 1 1 d . A .
H33A H 0.0955 0.2148 0.4445 0.109 Uiso 1 1 calc R . .
H33B H 0.0864 0.0689 0.4504 0.109 Uiso 1 1 calc R . .
H33C H 0.1002 0.1581 0.5184 0.109 Uiso 1 1 calc R . .
C34 C 0.03618(6) 0.6772(2) 0.40461(12) 0.0399(5) Uani 1 1 d . . .
H34 H 0.0319 0.6435 0.3573 0.048 Uiso 1 1 calc R A .
C35 C 0.00571(7) 0.7407(3) 0.3994(2) 0.0698(9) Uani 1 1 d . A .
H35A H 0.0091 0.7730 0.4454 0.105 Uiso 1 1 calc R . .
H35B H -0.0117 0.6777 0.3833 0.105 Uiso 1 1 calc R . .
H35C H 0.0001 0.8120 0.3662 0.105 Uiso 1 1 calc R . .
C36 C 0.06332(7) 0.7723(3) 0.42545(15) 0.0519(7) Uani 1 1 d . A .
H36A H 0.0578 0.8395 0.3899 0.078 Uiso 1 1 calc R . .
H36B H 0.0827 0.7280 0.4296 0.078 Uiso 1 1 calc R . .
H36C H 0.0671 0.8110 0.4704 0.078 Uiso 1 1 calc R . .
C37 C 0.07751(4) 0.37875(19) 0.25885(10) 0.0250(4) Uani 1 1 d . . .
C38 C 0.07865(5) 0.2693(2) 0.22082(11) 0.0275(4) Uani 1 1 d . . .
C39 C 0.10370(5) 0.2606(2) 0.20100(11) 0.0314(5) Uani 1 1 d . . .
H39 H 0.1050 0.1883 0.1751 0.038 Uiso 1 1 calc R . .
C40 C 0.12650(5) 0.3551(2) 0.21845(11) 0.0334(5) Uani 1 1 d . . .
H40 H 0.1434 0.3471 0.2049 0.040 Uiso 1 1 calc R . .
C41 C 0.12489(5) 0.4610(2) 0.25540(11) 0.0323(5) Uani 1 1 d . . .
H41 H 0.1409 0.5250 0.2674 0.039 Uiso 1 1 calc R . .
C42 C 0.10023(5) 0.4766(2) 0.27556(10) 0.0270(4) Uani 1 1 d . . .
C43 C 0.05378(5) 0.1630(2) 0.20429(12) 0.0366(5) Uani 1 1 d . . .
H43 H 0.0323 0.2047 0.1857 0.044 Uiso 1 1 calc R . .
C44 C 0.05361(7) 0.0692(3) 0.14886(16) 0.0558(7) Uani 1 1 d . . .
H44A H 0.0739 0.0224 0.1668 0.084 Uiso 1 1 calc R . .
H44B H 0.0509 0.1167 0.1068 0.084 Uiso 1 1 calc R . .
H44C H 0.0360 0.0084 0.1374 0.084 Uiso 1 1 calc R . .
C45 C 0.05821(7) 0.0892(2) 0.26974(15) 0.0490(6) Uani 1 1 d . . .
H45A H 0.0408 0.0274 0.2583 0.073 Uiso 1 1 calc R . .
H45B H 0.0581 0.1493 0.3051 0.073 Uiso 1 1 calc R . .
H45C H 0.0786 0.0434 0.2879 0.073 Uiso 1 1 calc R . .
C46 C 0.09763(5) 0.6005(2) 0.31054(12) 0.0355(5) Uani 1 1 d . . .
H46 H 0.0849 0.5823 0.3374 0.043 Uiso 1 1 calc R . .
C47 C 0.12971(6) 0.6546(2) 0.36107(13) 0.0437(6) Uani 1 1 d . . .
H47A H 0.1419 0.6800 0.3353 0.066 Uiso 1 1 calc R . .
H47B H 0.1416 0.5891 0.3956 0.066 Uiso 1 1 calc R . .
H47C H 0.1263 0.7296 0.3849 0.066 Uiso 1 1 calc R . .
C48 C 0.07950(8) 0.6990(3) 0.25484(17) 0.0777(12) Uani 1 1 d . . .
H48A H 0.0770 0.7779 0.2771 0.117 Uiso 1 1 calc R . .
H48B H 0.0584 0.6650 0.2242 0.117 Uiso 1 1 calc R . .
H48C H 0.0913 0.7175 0.2272 0.117 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
N1 Cu1 N3 172.63(7) . 7 ?
N1 Cu1 Cu1 86.58(5) . 7 ?
N3 Cu1 Cu1 86.04(5) 7 7 ?
N4 Cu2 N6 172.42(7) . 2 ?
N4 Cu2 Cu2 86.11(5) . 2 ?
N6 Cu2 Cu2 86.34(5) 2 2 ?
N4A Cu2A N6A 173.1(15) . 2 ?
N4A Cu2A Cu2A 87.4(12) . 2 ?
N6A Cu2A Cu2A 86.0(11) 2 2 ?
N2 N1 C1 112.96(15) . . ?
N2 N1 Cu1 125.51(12) . . ?
C1 N1 Cu1 121.50(12) . . ?
N3 N2 N1 115.53(15) . . ?
N2 N3 C13 112.60(15) . . ?
N2 N3 Cu1 126.32(12) . 7 ?
C13 N3 Cu1 121.01(12) . 7 ?
N5 N4 C25 113.17(15) . . ?
N5 N4 Cu2 125.84(13) . . ?
C25 N4 Cu2 120.98(13) . . ?
N4 N5 N6 115.54(15) . . ?
N5 N6 C37 113.66(15) . . ?
N5 N6 Cu2 125.13(13) . 2 ?
C37 N6 Cu2 121.06(12) . 2 ?
N5A N6A C37 130(3) . 2 ?
N5A N6A Cu2A 129(3) . 2 ?
C37 N6A Cu2A 101.0(17) 2 2 ?
N6A N5A N4A 111(3) . . ?
N5A N4A C25 127(3) . . ?
N5A N4A Cu2A 127(3) . . ?
C25 N4A Cu2A 105.8(19) . . ?
C6 C1 C2 121.89(18) . . ?
C6 C1 N1 118.24(17) . . ?
C2 C1 N1 119.65(17) . . ?
C3 C2 C1 117.43(19) . . ?
C3 C2 C7 121.03(19) . . ?
C1 C2 C7 121.47(17) . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.92(19) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.13(19) . . ?
C5 C6 C10 120.37(19) . . ?
C1 C6 C10 121.45(18) . . ?
C2 C7 C9 114.07(19) . . ?
C2 C7 C8 109.66(18) . . ?
C9 C7 C8 109.6(2) . . ?
C2 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
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 . . ?
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 . . ?
C6 C10 C11 112.9(2) . . ?
C6 C10 C12 110.19(19) . . ?
C11 C10 C12 110.7(2) . . ?
C6 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
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 . . ?
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 . . ?
C18 C13 C14 122.54(18) . . ?
C18 C13 N3 117.59(18) . . ?
C14 C13 N3 119.73(18) . . ?
C15 C14 C13 117.5(2) . . ?
C15 C14 C19 119.4(2) . . ?
C13 C14 C19 123.03(18) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 120.8(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 117.4(2) . . ?
C13 C18 C22 121.11(18) . . ?
C17 C18 C22 121.5(2) . . ?
C14 C19 C20 110.8(2) . . ?
C14 C19 C21 112.57(19) . . ?
C20 C19 C21 109.7(2) . . ?
C14 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
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 . . ?
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 . . ?
C18 C22 C23 110.89(18) . . ?
C18 C22 C24 114.4(2) . . ?
C23 C22 C24 109.7(2) . . ?
C18 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C24 C22 H22 107.1 . . ?
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 . . ?
C26 C25 C30 122.32(18) . . ?
C26 C25 N4 119.66(18) . . ?
C30 C25 N4 117.99(18) . . ?
C26 C25 N4A 112.2(12) . . ?
C30 C25 N4A 112.1(12) . . ?
N4 C25 N4A 36.9(13) . . ?
C26 C25 H25 90.5 . . ?
C30 C25 H25 90.5 . . ?
N4 C25 H25 90.5 . . ?
N4A C25 H25 127.5 . . ?
C25 C26 C27 116.9(2) . . ?
C25 C26 C31 121.91(18) . . ?
C27 C26 C31 121.2(2) . . ?
C28 C27 C26 121.8(2) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 121.2(2) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 117.6(2) . . ?
C29 C30 C34 120.4(2) . . ?
C25 C30 C34 122.05(19) . . ?
C26 C31 C33 110.9(2) . . ?
C26 C31 C32 112.2(2) . . ?
C33 C31 C32 112.0(3) . . ?
C26 C31 H31 107.1 . . ?
C33 C31 H31 107.1 . . ?
C32 C31 H31 107.1 . . ?
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 . . ?
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 . . ?
C36 C34 C35 111.6(2) . . ?
C36 C34 C30 111.7(2) . . ?
C35 C34 C30 110.2(2) . . ?
C36 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
C30 C34 H34 107.7 . . ?
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 . . ?
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 . . ?
C42 C37 C38 121.63(18) . . ?
C42 C37 N6 120.59(18) . . ?
C38 C37 N6 117.57(17) . . ?
C42 C37 N6A 124.9(11) . 2 ?
C38 C37 N6A 97.2(11) . 2 ?
N6 C37 N6A 39.6(11) . 2 ?
C39 C38 C37 117.70(19) . . ?
C39 C38 C43 121.81(19) . . ?
C37 C38 C43 120.47(18) . . ?
C40 C39 C38 121.0(2) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C41 C40 C39 120.32(19) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 121.4(2) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C37 117.85(19) . . ?
C41 C42 C46 119.78(19) . . ?
C37 C42 C46 122.26(18) . . ?
C45 C43 C44 109.5(2) . . ?
C45 C43 C38 111.40(19) . . ?
C44 C43 C38 113.2(2) . . ?
C45 C43 H43 107.5 . . ?
C44 C43 H43 107.5 . . ?
C38 C43 H43 107.5 . . ?
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 . . ?
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 . . ?
C48 C46 C47 110.2(2) . . ?
C48 C46 C42 109.2(2) . . ?
C47 C46 C42 113.57(19) . . ?
C48 C46 H46 107.9 . . ?
C47 C46 H46 107.9 . . ?
C42 C46 H46 107.9 . . ?
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 . . ?
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 . . ?
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
Cu1 N1 1.8811(15) . ?
Cu1 N3 1.8824(16) 7 ?
Cu1 Cu1 2.4458(4) 7 ?
Cu2 N4 1.8753(16) . ?
Cu2 N6 1.8834(16) 2 ?
Cu2 Cu2 2.4423(5) 2 ?
Cu2A N4A 1.80(4) . ?
Cu2A N6A 1.81(3) 2 ?
Cu2A Cu2A 2.438(10) 2 ?
N1 N2 1.308(2) . ?
N1 C1 1.449(2) . ?
N2 N3 1.298(2) . ?
N3 C13 1.454(2) . ?
N3 Cu1 1.8824(16) 7 ?
N4 N5 1.303(2) . ?
N4 C25 1.447(2) . ?
N5 N6 1.307(2) . ?
N6 C37 1.437(2) . ?
N6 Cu2 1.8834(16) 2 ?
N6A N5A 1.33(5) . ?
N6A C37 1.70(3) 2 ?
N6A Cu2A 1.81(3) 2 ?
N5A N4A 1.38(5) . ?
N4A C25 1.62(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.406(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.518(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.519(3) . ?
C7 C9 1.524(3) . ?
C7 C8 1.534(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.528(3) . ?
C10 C12 1.538(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.399(3) . ?
C13 C14 1.399(3) . ?
C14 C15 1.398(3) . ?
C14 C19 1.519(3) . ?
C15 C16 1.374(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.520(3) . ?
C19 C20 1.528(3) . ?
C19 C21 1.534(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.529(3) . ?
C22 C24 1.535(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.398(3) . ?
C25 C30 1.405(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.404(3) . ?
C26 C31 1.503(3) . ?
C27 C28 1.370(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(3) . ?
C29 H29 0.9500 . ?
C30 C34 1.531(3) . ?
C31 C33 1.518(4) . ?
C31 C32 1.529(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.513(4) . ?
C34 C35 1.523(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.399(3) . ?
C37 C38 1.412(3) . ?
C37 N6A 1.70(3) 2 ?
C38 C39 1.400(3) . ?
C38 C43 1.529(3) . ?
C39 C40 1.376(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(3) . ?
C41 H41 0.9500 . ?
C42 C46 1.522(3) . ?
C43 C45 1.523(4) . ?
C43 C44 1.527(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.518(4) . ?
C46 C47 1.521(3) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
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
N3 Cu1 N1 N2 0.5(7) 7 . . . ?
Cu1 Cu1 N1 N2 0.52(15) 7 . . . ?
N3 Cu1 N1 C1 178(8) 7 . . . ?
Cu1 Cu1 N1 C1 178.34(14) 7 . . . ?
C1 N1 N2 N3 -178.97(16) . . . . ?
Cu1 N1 N2 N3 -1.0(2) . . . . ?
N1 N2 N3 C13 178.08(16) . . . . ?
N1 N2 N3 Cu1 1.0(2) . . . 7 ?
N6 Cu2 N4 N5 -4.2(6) 2 . . . ?
Cu2 Cu2 N4 N5 -9.34(15) 2 . . . ?
N6 Cu2 N4 C25 176.9(5) 2 . . . ?
Cu2 Cu2 N4 C25 171.80(15) 2 . . . ?
C25 N4 N5 N6 -175.33(16) . . . . ?
Cu2 N4 N5 N6 5.7(2) . . . . ?
N4 N5 N6 C37 179.77(16) . . . . ?
N4 N5 N6 Cu2 4.3(2) . . . 2 ?
C37 N6A N5A N4A 172(3) 2 . . . ?
Cu2A N6A N5A N4A -3(5) 2 . . . ?
N6A N5A N4A C25 169(3) . . . . ?
N6A N5A N4A Cu2A 1(5) . . . . ?
N6A Cu2A N4A N5A -16(15) 2 . . . ?
Cu2A Cu2A N4A N5A 1(3) 2 . . . ?
N6A Cu2A N4A C25 174(12) 2 . . . ?
Cu2A Cu2A N4A C25 -168.7(16) 2 . . . ?
N2 N1 C1 C6 102.4(2) . . . . ?
Cu1 N1 C1 C6 -75.7(2) . . . . ?
N2 N1 C1 C2 -82.8(2) . . . . ?
Cu1 N1 C1 C2 99.10(18) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
N1 C1 C2 C3 -174.59(17) . . . . ?
C6 C1 C2 C7 176.94(18) . . . . ?
N1 C1 C2 C7 2.4(3) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C7 C2 C3 C4 -175.70(19) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 C10 178.17(19) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
N1 C1 C6 C5 173.67(17) . . . . ?
C2 C1 C6 C10 -178.35(18) . . . . ?
N1 C1 C6 C10 -3.7(3) . . . . ?
C3 C2 C7 C9 -31.6(3) . . . . ?
C1 C2 C7 C9 151.5(2) . . . . ?
C3 C2 C7 C8 91.8(2) . . . . ?
C1 C2 C7 C8 -85.1(2) . . . . ?
C5 C6 C10 C11 41.0(3) . . . . ?
C1 C6 C10 C11 -141.7(2) . . . . ?
C5 C6 C10 C12 -83.4(3) . . . . ?
C1 C6 C10 C12 94.0(2) . . . . ?
N2 N3 C13 C18 -102.0(2) . . . . ?
Cu1 N3 C13 C18 75.2(2) 7 . . . ?
N2 N3 C13 C14 82.0(2) . . . . ?
Cu1 N3 C13 C14 -100.72(19) 7 . . . ?
C18 C13 C14 C15 3.4(3) . . . . ?
N3 C13 C14 C15 179.18(18) . . . . ?
C18 C13 C14 C19 -178.41(19) . . . . ?
N3 C13 C14 C19 -2.7(3) . . . . ?
C13 C14 C15 C16 -2.3(3) . . . . ?
C19 C14 C15 C16 179.5(2) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C14 C13 C18 C17 -2.4(3) . . . . ?
N3 C13 C18 C17 -178.24(18) . . . . ?
C14 C13 C18 C22 179.11(19) . . . . ?
N3 C13 C18 C22 3.3(3) . . . . ?
C16 C17 C18 C13 0.2(3) . . . . ?
C16 C17 C18 C22 178.7(2) . . . . ?
C15 C14 C19 C20 73.9(3) . . . . ?
C13 C14 C19 C20 -104.3(2) . . . . ?
C15 C14 C19 C21 -49.4(3) . . . . ?
C13 C14 C19 C21 132.5(2) . . . . ?
C13 C18 C22 C23 84.8(2) . . . . ?
C17 C18 C22 C23 -93.7(2) . . . . ?
C13 C18 C22 C24 -150.5(2) . . . . ?
C17 C18 C22 C24 31.1(3) . . . . ?
N5 N4 C25 C26 -83.3(2) . . . . ?
Cu2 N4 C25 C26 95.7(2) . . . . ?
N5 N4 C25 C30 98.6(2) . . . . ?
Cu2 N4 C25 C30 -82.4(2) . . . . ?
N5 N4 C25 N4A -171(2) . . . . ?
Cu2 N4 C25 N4A 8(2) . . . . ?
N5A N4A C25 C26 76(3) . . . . ?
Cu2A N4A C25 C26 -113.9(14) . . . . ?
N5A N4A C25 C30 -66(4) . . . . ?
Cu2A N4A C25 C30 104.1(15) . . . . ?
N5A N4A C25 N4 -174(5) . . . . ?
Cu2A N4A C25 N4 -3.6(3) . . . . ?
C30 C25 C26 C27 0.0(3) . . . . ?
N4 C25 C26 C27 -178.11(18) . . . . ?
N4A C25 C26 C27 -137.7(14) . . . . ?
C30 C25 C26 C31 -178.7(2) . . . . ?
N4 C25 C26 C31 3.2(3) . . . . ?
N4A C25 C26 C31 43.7(14) . . . . ?
C25 C26 C27 C28 0.9(3) . . . . ?
C31 C26 C27 C28 179.6(2) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C28 C29 C30 C25 1.5(3) . . . . ?
C28 C29 C30 C34 -179.1(2) . . . . ?
C26 C25 C30 C29 -1.1(3) . . . . ?
N4 C25 C30 C29 176.98(19) . . . . ?
N4A C25 C30 C29 136.5(14) . . . . ?
C26 C25 C30 C34 179.4(2) . . . . ?
N4 C25 C30 C34 -2.5(3) . . . . ?
N4A C25 C30 C34 -42.9(14) . . . . ?
C25 C26 C31 C33 98.9(3) . . . . ?
C27 C26 C31 C33 -79.7(3) . . . . ?
C25 C26 C31 C32 -135.0(3) . . . . ?
C27 C26 C31 C32 46.4(3) . . . . ?
C29 C30 C34 C36 59.7(3) . . . . ?
C25 C30 C34 C36 -120.8(2) . . . . ?
C29 C30 C34 C35 -64.9(3) . . . . ?
C25 C30 C34 C35 114.6(3) . . . . ?
N5 N6 C37 C42 -62.2(2) . . . . ?
Cu2 N6 C37 C42 113.45(18) 2 . . . ?
N5 N6 C37 C38 122.89(19) . . . . ?
Cu2 N6 C37 C38 -61.4(2) 2 . . . ?
N5 N6 C37 N6A -171.4(18) . . . 2 ?
Cu2 N6 C37 N6A 4.3(17) 2 . . 2 ?
C42 C37 C38 C39 0.9(3) . . . . ?
N6 C37 C38 C39 175.71(17) . . . . ?
N6A C37 C38 C39 139.9(11) 2 . . . ?
C42 C37 C38 C43 179.06(19) . . . . ?
N6 C37 C38 C43 -6.1(3) . . . . ?
N6A C37 C38 C43 -42.0(11) 2 . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
C43 C38 C39 C40 -177.7(2) . . . . ?
C38 C39 C40 C41 -0.6(3) . . . . ?
C39 C40 C41 C42 -0.6(3) . . . . ?
C40 C41 C42 C37 1.9(3) . . . . ?
C40 C41 C42 C46 -174.5(2) . . . . ?
C38 C37 C42 C41 -2.0(3) . . . . ?
N6 C37 C42 C41 -176.70(18) . . . . ?
N6A C37 C42 C41 -129.5(14) 2 . . . ?
C38 C37 C42 C46 174.22(19) . . . . ?
N6 C37 C42 C46 -0.4(3) . . . . ?
N6A C37 C42 C46 46.8(14) 2 . . . ?
C39 C38 C43 C45 108.1(2) . . . . ?
C37 C38 C43 C45 -70.0(3) . . . . ?
C39 C38 C43 C44 -15.8(3) . . . . ?
C37 C38 C43 C44 166.1(2) . . . . ?
C41 C42 C46 C48 85.1(3) . . . . ?
C37 C42 C46 C48 -91.1(3) . . . . ?
C41 C42 C46 C47 -38.3(3) . . . . ?
C37 C42 C46 C47 145.5(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127027
