#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/06/4320604.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_4320604
loop_
_publ_author_name
'Brian A. Jazdzewski'
'Patrick L. Holland'
'Maren Pink'
'Victor G. Young'
'Douglas J. E. Spencer'
'William B. Tolman'
_publ_section_title
;
 Three-Coordinate Copper(II)-Phenolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6097
_journal_page_last               6107
_journal_paper_doi               10.1021/ic010615c
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C39 H54 Cu N2 O'
_chemical_formula_weight         630.38
_chemical_name_common            bjtwinaa
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.920(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2419(9)
_cell_length_b                   21.411(2)
_cell_length_c                   20.185(2)
_cell_measurement_reflns_used    5506
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.39
_cell_volume                     3557.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker platform CCD'
_diffrn_measurement_method       'area detector'
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31489
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Sheldrick, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      calc
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         8156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0412P)²+3.4439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                6059
_reflns_number_total             8156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010615c_7.cif
_cod_data_source_block           bjtwinaa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.29107(4) 0.421640(18) 0.242702(19) 0.02430(12) Uani 1 1 d . . .
N1 N 0.4473(3) 0.43049(12) 0.17943(13) 0.0242(5) Uani 1 1 d . . .
N2 N 0.4351(3) 0.42954(12) 0.31851(13) 0.0250(6) Uani 1 1 d . . .
O1 O 0.0729(3) 0.41310(11) 0.24813(14) 0.0398(6) Uani 1 1 d . . .
C1 C 0.7125(4) 0.45369(18) 0.13563(17) 0.0337(8) Uani 1 1 d . . .
H1A H 0.8231 0.4626 0.1533 0.051 Uiso 1 1 calc R . .
H1B H 0.6731 0.4887 0.1080 0.051 Uiso 1 1 calc R . .
H1C H 0.7131 0.4156 0.1087 0.051 Uiso 1 1 calc R . .
C2 C 0.6022(4) 0.44469(14) 0.19226(16) 0.0238(6) Uani 1 1 d . . .
C3 C 0.6696(3) 0.45256(14) 0.25670(15) 0.0231(6) Uani 1 1 d . . .
H3 H 0.7805 0.4648 0.2607 0.028 Uiso 1 1 calc R . .
C4 C 0.5912(4) 0.44436(14) 0.31572(16) 0.0237(6) Uani 1 1 d . . .
C5 C 0.6900(4) 0.45294(17) 0.37999(17) 0.0337(8) Uani 1 1 d . . .
H5A H 0.8027 0.4626 0.3705 0.051 Uiso 1 1 calc R . .
H5B H 0.6869 0.4144 0.4062 0.051 Uiso 1 1 calc R . .
H5C H 0.6446 0.4874 0.4051 0.051 Uiso 1 1 calc R . .
C6 C 0.3801(4) 0.41876(14) 0.11352(15) 0.0244(6) Uani 1 1 d . . .
C7 C 0.2913(4) 0.46643(15) 0.07973(16) 0.0265(7) Uani 1 1 d . . .
C8 C 0.2076(4) 0.45177(17) 0.02019(17) 0.0336(8) Uani 1 1 d . . .
H8 H 0.1470 0.4834 -0.0030 0.040 Uiso 1 1 calc R . .
C9 C 0.2108(5) 0.39208(18) -0.00591(18) 0.0385(9) Uani 1 1 d . . .
H9 H 0.1498 0.3824 -0.0458 0.046 Uiso 1 1 calc R . .
C10 C 0.3038(5) 0.34659(17) 0.02657(18) 0.0369(8) Uani 1 1 d . . .
H10 H 0.3074 0.3059 0.0079 0.044 Uiso 1 1 calc R . .
C11 C 0.3919(4) 0.35854(16) 0.08564(17) 0.0310(7) Uani 1 1 d . . .
C12 C 0.2883(4) 0.53251(15) 0.10740(16) 0.0287(7) Uani 1 1 d . . .
H12 H 0.3775 0.5360 0.1427 0.034 Uiso 1 1 calc R . .
C13 C 0.3184(6) 0.58171(18) 0.0543(2) 0.0463(10) Uani 1 1 d . . .
H13A H 0.4192 0.5719 0.0328 0.069 Uiso 1 1 calc R . .
H13B H 0.3278 0.6230 0.0751 0.069 Uiso 1 1 calc R . .
H13C H 0.2274 0.5817 0.0211 0.069 Uiso 1 1 calc R . .
C14 C 0.1276(5) 0.54595(17) 0.13940(19) 0.0375(8) Uani 1 1 d . . .
H14A H 0.1303 0.5882 0.1581 0.056 Uiso 1 1 calc R . .
H14B H 0.1117 0.5155 0.1748 0.056 Uiso 1 1 calc R . .
H14C H 0.0379 0.5427 0.1058 0.056 Uiso 1 1 calc R . .
C15 C 0.4965(5) 0.30752(16) 0.11839(19) 0.0363(8) Uani 1 1 d . . .
H15 H 0.5700 0.3277 0.1531 0.044 Uiso 1 1 calc R . .
C16 C 0.3955(7) 0.2593(3) 0.1525(4) 0.092(2) Uani 1 1 d . . .
H16A H 0.4670 0.2271 0.1724 0.138 Uiso 1 1 calc R . .
H16B H 0.3185 0.2401 0.1200 0.138 Uiso 1 1 calc R . .
H16C H 0.3356 0.2796 0.1873 0.138 Uiso 1 1 calc R . .
C17 C 0.6024(6) 0.2759(2) 0.0691(2) 0.0583(12) Uani 1 1 d . . .
H17A H 0.5337 0.2528 0.0365 0.088 Uiso 1 1 calc R . .
H17B H 0.6771 0.2469 0.0926 0.088 Uiso 1 1 calc R . .
H17C H 0.6649 0.3076 0.0463 0.088 Uiso 1 1 calc R . .
C18 C 0.3605(4) 0.41960(15) 0.38005(15) 0.0257(6) Uani 1 1 d . . .
C19 C 0.3622(4) 0.35921(16) 0.40811(17) 0.0317(7) Uani 1 1 d . . .
C20 C 0.2741(5) 0.34951(18) 0.46440(18) 0.0394(9) Uani 1 1 d . . .
H20 H 0.2724 0.3090 0.4837 0.047 Uiso 1 1 calc R . .
C21 C 0.1896(5) 0.39713(19) 0.49271(19) 0.0405(9) Uani 1 1 d . . .
H21 H 0.1287 0.3892 0.5305 0.049 Uiso 1 1 calc R . .
C22 C 0.1934(4) 0.45683(18) 0.46591(17) 0.0355(8) Uani 1 1 d . . .
H22 H 0.1372 0.4897 0.4865 0.043 Uiso 1 1 calc R . .
C23 C 0.2781(4) 0.46949(16) 0.40920(16) 0.0280(7) Uani 1 1 d . . .
C24 C 0.4544(5) 0.30519(17) 0.37933(19) 0.0382(8) Uani 1 1 d . . .
H24 H 0.5221 0.3223 0.3438 0.046 Uiso 1 1 calc R . .
C25 C 0.3408(6) 0.2566(2) 0.3478(3) 0.0627(13) Uani 1 1 d . . .
H25A H 0.2735 0.2387 0.3817 0.094 Uiso 1 1 calc R . .
H25B H 0.4047 0.2234 0.3282 0.094 Uiso 1 1 calc R . .
H25C H 0.2708 0.2763 0.3130 0.094 Uiso 1 1 calc R . .
C26 C 0.5687(6) 0.2746(2) 0.4314(2) 0.0573(12) Uani 1 1 d . . .
H26A H 0.6439 0.3060 0.4505 0.086 Uiso 1 1 calc R . .
H26B H 0.6305 0.2415 0.4107 0.086 Uiso 1 1 calc R . .
H26C H 0.5053 0.2567 0.4665 0.086 Uiso 1 1 calc R . .
C27 C 0.2795(4) 0.53490(16) 0.38085(17) 0.0315(7) Uani 1 1 d . . .
H27 H 0.3627 0.5361 0.3465 0.038 Uiso 1 1 calc R . .
C28 C 0.3261(5) 0.58405(18) 0.4330(2) 0.0464(10) Uani 1 1 d . . .
H28A H 0.3419 0.6244 0.4113 0.070 Uiso 1 1 calc R . .
H28B H 0.4271 0.5716 0.4571 0.070 Uiso 1 1 calc R . .
H28C H 0.2392 0.5878 0.4642 0.070 Uiso 1 1 calc R . .
C29 C 0.1150(5) 0.55073(18) 0.3465(2) 0.0430(9) Uani 1 1 d . . .
H29A H 0.1209 0.5919 0.3255 0.064 Uiso 1 1 calc R . .
H29B H 0.0315 0.5513 0.3793 0.064 Uiso 1 1 calc R . .
H29C H 0.0873 0.5192 0.3126 0.064 Uiso 1 1 calc R . .
C30 C 0.0120(4) 0.35474(16) 0.2465(2) 0.0349(8) Uani 1 1 d . . .
C31 C -0.0498(5) 0.32725(19) 0.3021(2) 0.0470(10) Uani 1 1 d . . .
H31 H -0.0564 0.3509 0.3417 0.056 Uiso 1 1 calc R . .
C32 C -0.1018(5) 0.26598(19) 0.3006(2) 0.0482(10) Uani 1 1 d . . .
H32 H -0.1427 0.2484 0.3396 0.058 Uiso 1 1 calc R . .
C33 C -0.0968(4) 0.22879(16) 0.2438(2) 0.0361(8) Uani 1 1 d . . .
C34 C -0.0437(5) 0.25801(18) 0.1874(2) 0.0437(9) Uani 1 1 d . . .
H34 H -0.0434 0.2353 0.1470 0.052 Uiso 1 1 calc R . .
C35 C 0.0092(5) 0.31979(18) 0.1889(2) 0.0448(10) Uani 1 1 d . . .
H35 H 0.0441 0.3384 0.1494 0.054 Uiso 1 1 calc R . .
C36 C -0.1307(5) 0.15842(16) 0.2452(2) 0.0413(9) Uani 1 1 d . . .
C37 C 0.0341(6) 0.12548(19) 0.2562(2) 0.0529(11) Uani 1 1 d . . .
H37A H 0.1062 0.1381 0.2215 0.079 Uiso 1 1 calc R . .
H37B H 0.0181 0.0801 0.2545 0.079 Uiso 1 1 calc R . .
H37C H 0.0832 0.1372 0.2997 0.079 Uiso 1 1 calc R . .
C38 C -0.2390(9) 0.1400(2) 0.2997(4) 0.105(3) Uani 1 1 d . . .
H38A H -0.2622 0.0951 0.2966 0.157 Uiso 1 1 calc R . .
H38B H -0.3410 0.1635 0.2950 0.157 Uiso 1 1 calc R . .
H38C H -0.1845 0.1492 0.3428 0.157 Uiso 1 1 calc R . .
C39 C -0.2064(6) 0.1342(2) 0.1785(3) 0.0640(14) Uani 1 1 d . . .
H39A H -0.1338 0.1438 0.1430 0.096 Uiso 1 1 calc R . .
H39B H -0.3117 0.1545 0.1692 0.096 Uiso 1 1 calc R . .
H39C H -0.2219 0.0889 0.1812 0.096 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'
O O 0.0106 0.0060 '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
O1 Cu1 N1 140.36(12) . . ?
O1 Cu1 N2 122.79(12) . . ?
N1 Cu1 N2 96.75(11) . . ?
C2 N1 C6 122.9(3) . . ?
C2 N1 Cu1 125.5(2) . . ?
C6 N1 Cu1 111.6(2) . . ?
C4 N2 C18 122.2(3) . . ?
C4 N2 Cu1 123.7(2) . . ?
C18 N2 Cu1 114.1(2) . . ?
C30 O1 Cu1 117.4(2) . . ?
N1 C2 C3 122.9(3) . . ?
N1 C2 C1 119.5(3) . . ?
C3 C2 C1 117.6(3) . . ?
C4 C3 C2 126.9(3) . . ?
N2 C4 C3 123.9(3) . . ?
N2 C4 C5 118.3(3) . . ?
C3 C4 C5 117.8(3) . . ?
C7 C6 C11 120.8(3) . . ?
C7 C6 N1 119.1(3) . . ?
C11 C6 N1 119.8(3) . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 C12 120.7(3) . . ?
C6 C7 C12 120.8(3) . . ?
C9 C8 C7 121.3(3) . . ?
C8 C9 C10 119.4(3) . . ?
C9 C10 C11 122.0(3) . . ?
C10 C11 C6 117.9(3) . . ?
C10 C11 C15 120.1(3) . . ?
C6 C11 C15 122.1(3) . . ?
C7 C12 C13 112.1(3) . . ?
C7 C12 C14 111.1(3) . . ?
C13 C12 C14 109.9(3) . . ?
C16 C15 C17 110.1(4) . . ?
C16 C15 C11 112.0(3) . . ?
C17 C15 C11 111.6(3) . . ?
C19 C18 C23 121.5(3) . . ?
C19 C18 N2 119.3(3) . . ?
C23 C18 N2 119.2(3) . . ?
C20 C19 C18 117.9(3) . . ?
C20 C19 C24 119.4(3) . . ?
C18 C19 C24 122.7(3) . . ?
C21 C20 C19 121.6(3) . . ?
C20 C21 C22 119.9(3) . . ?
C21 C22 C23 121.3(3) . . ?
C22 C23 C18 117.8(3) . . ?
C22 C23 C27 120.2(3) . . ?
C18 C23 C27 122.0(3) . . ?
C19 C24 C25 111.9(3) . . ?
C19 C24 C26 111.6(3) . . ?
C25 C24 C26 110.0(4) . . ?
C23 C27 C28 112.6(3) . . ?
C23 C27 C29 110.7(3) . . ?
C28 C27 C29 110.3(3) . . ?
O1 C30 C35 120.9(3) . . ?
O1 C30 C31 121.8(4) . . ?
C35 C30 C31 117.4(3) . . ?
C32 C31 C30 120.8(4) . . ?
C31 C32 C33 122.5(4) . . ?
C34 C33 C32 116.0(3) . . ?
C34 C33 C36 121.5(4) . . ?
C32 C33 C36 122.1(3) . . ?
C33 C34 C35 121.4(4) . . ?
C30 C35 C34 121.6(4) . . ?
C38 C36 C33 112.8(3) . . ?
C38 C36 C37 109.1(4) . . ?
C33 C36 C37 107.1(3) . . ?
C38 C36 C39 108.6(4) . . ?
C33 C36 C39 112.4(3) . . ?
C37 C36 C39 106.6(3) . . ?
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 O1 1.817(2) . ?
Cu1 N1 1.869(3) . ?
Cu1 N2 1.896(3) . ?
N1 C2 1.325(4) . ?
N1 C6 1.437(4) . ?
N2 C4 1.329(4) . ?
N2 C18 1.430(4) . ?
O1 C30 1.346(4) . ?
C1 C2 1.509(4) . ?
C2 C3 1.398(4) . ?
C3 C4 1.395(4) . ?
C4 C5 1.507(4) . ?
C6 C7 1.411(4) . ?
C6 C11 1.412(4) . ?
C7 C8 1.391(4) . ?
C7 C12 1.522(4) . ?
C8 C9 1.383(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.388(5) . ?
C11 C15 1.522(5) . ?
C12 C13 1.532(5) . ?
C12 C14 1.530(5) . ?
C15 C16 1.513(6) . ?
C15 C17 1.517(5) . ?
C18 C19 1.411(4) . ?
C18 C23 1.410(4) . ?
C19 C20 1.395(5) . ?
C19 C24 1.516(5) . ?
C20 C21 1.375(5) . ?
C21 C22 1.389(5) . ?
C22 C23 1.398(5) . ?
C23 C27 1.513(5) . ?
C24 C25 1.519(6) . ?
C24 C26 1.523(5) . ?
C27 C28 1.524(5) . ?
C27 C29 1.529(5) . ?
C30 C35 1.382(5) . ?
C30 C31 1.386(5) . ?
C31 C32 1.380(5) . ?
C32 C33 1.397(6) . ?
C33 C34 1.389(5) . ?
C33 C36 1.533(5) . ?
C34 C35 1.392(5) . ?
C36 C38 1.503(6) . ?
C36 C37 1.537(6) . ?
C36 C39 1.545(6) . ?
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
O1 Cu1 N1 C2 169.9(2) . . . . ?
N2 Cu1 N1 C2 -6.3(3) . . . . ?
O1 Cu1 N1 C6 -11.2(3) . . . . ?
N2 Cu1 N1 C6 172.6(2) . . . . ?
O1 Cu1 N2 C4 -170.4(2) . . . . ?
N1 Cu1 N2 C4 6.7(3) . . . . ?
O1 Cu1 N2 C18 8.2(3) . . . . ?
N1 Cu1 N2 C18 -174.7(2) . . . . ?
N1 Cu1 O1 C30 89.2(3) . . . . ?
N2 Cu1 O1 C30 -95.4(3) . . . . ?
C6 N1 C2 C3 -176.2(3) . . . . ?
Cu1 N1 C2 C3 2.6(4) . . . . ?
C6 N1 C2 C1 4.5(4) . . . . ?
Cu1 N1 C2 C1 -176.7(2) . . . . ?
N1 C2 C3 C4 3.1(5) . . . . ?
C1 C2 C3 C4 -177.6(3) . . . . ?
C18 N2 C4 C3 178.0(3) . . . . ?
Cu1 N2 C4 C3 -3.6(4) . . . . ?
C18 N2 C4 C5 -2.1(4) . . . . ?
Cu1 N2 C4 C5 176.4(2) . . . . ?
C2 C3 C4 N2 -2.5(5) . . . . ?
C2 C3 C4 C5 177.6(3) . . . . ?
C2 N1 C6 C7 -100.6(4) . . . . ?
Cu1 N1 C6 C7 80.5(3) . . . . ?
C2 N1 C6 C11 84.7(4) . . . . ?
Cu1 N1 C6 C11 -94.3(3) . . . . ?
C11 C6 C7 C8 3.8(5) . . . . ?
N1 C6 C7 C8 -170.9(3) . . . . ?
C11 C6 C7 C12 -175.7(3) . . . . ?
N1 C6 C7 C12 9.6(5) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C12 C7 C8 C9 179.2(3) . . . . ?
C7 C8 C9 C10 -2.3(6) . . . . ?
C8 C9 C10 C11 1.4(6) . . . . ?
C9 C10 C11 C6 2.1(6) . . . . ?
C9 C10 C11 C15 -178.1(4) . . . . ?
C7 C6 C11 C10 -4.6(5) . . . . ?
N1 C6 C11 C10 170.0(3) . . . . ?
C7 C6 C11 C15 175.5(3) . . . . ?
N1 C6 C11 C15 -9.8(5) . . . . ?
C8 C7 C12 C13 -46.3(4) . . . . ?
C6 C7 C12 C13 133.1(3) . . . . ?
C8 C7 C12 C14 77.1(4) . . . . ?
C6 C7 C12 C14 -103.4(4) . . . . ?
C10 C11 C15 C16 -75.7(5) . . . . ?
C6 C11 C15 C16 104.1(5) . . . . ?
C10 C11 C15 C17 48.2(5) . . . . ?
C6 C11 C15 C17 -132.0(4) . . . . ?
C4 N2 C18 C19 -88.9(4) . . . . ?
Cu1 N2 C18 C19 92.6(3) . . . . ?
C4 N2 C18 C23 95.0(4) . . . . ?
Cu1 N2 C18 C23 -83.6(3) . . . . ?
C23 C18 C19 C20 2.6(5) . . . . ?
N2 C18 C19 C20 -173.5(3) . . . . ?
C23 C18 C19 C24 -177.8(3) . . . . ?
N2 C18 C19 C24 6.2(5) . . . . ?
C18 C19 C20 C21 -0.9(6) . . . . ?
C24 C19 C20 C21 179.4(4) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C20 C21 C22 C23 1.8(6) . . . . ?
C21 C22 C23 C18 -0.2(5) . . . . ?
C21 C22 C23 C27 179.7(3) . . . . ?
C19 C18 C23 C22 -2.0(5) . . . . ?
N2 C18 C23 C22 174.0(3) . . . . ?
C19 C18 C23 C27 178.1(3) . . . . ?
N2 C18 C23 C27 -5.8(5) . . . . ?
C20 C19 C24 C25 69.8(5) . . . . ?
C18 C19 C24 C25 -109.8(4) . . . . ?
C20 C19 C24 C26 -53.9(5) . . . . ?
C18 C19 C24 C26 126.5(4) . . . . ?
C22 C23 C27 C28 50.6(4) . . . . ?
C18 C23 C27 C28 -129.5(3) . . . . ?
C22 C23 C27 C29 -73.3(4) . . . . ?
C18 C23 C27 C29 106.5(4) . . . . ?
Cu1 O1 C30 C35 -70.2(4) . . . . ?
Cu1 O1 C30 C31 109.7(3) . . . . ?
O1 C30 C31 C32 -175.7(4) . . . . ?
C35 C30 C31 C32 4.1(6) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C31 C32 C33 C34 -3.2(6) . . . . ?
C31 C32 C33 C36 170.7(4) . . . . ?
C32 C33 C34 C35 3.2(6) . . . . ?
C36 C33 C34 C35 -170.7(4) . . . . ?
O1 C30 C35 C34 175.8(4) . . . . ?
C31 C30 C35 C34 -4.1(6) . . . . ?
C33 C34 C35 C30 0.3(6) . . . . ?
C34 C33 C36 C38 -160.0(5) . . . . ?
C32 C33 C36 C38 26.5(6) . . . . ?
C34 C33 C36 C37 80.0(5) . . . . ?
C32 C33 C36 C37 -93.6(4) . . . . ?
C34 C33 C36 C39 -36.8(5) . . . . ?
C32 C33 C36 C39 149.7(4) . . . . ?
loop_
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1 PubChem 139133972
