#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/06/7120600.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_7120600
loop_
_publ_author_name
'Betley, Theodore'
'Iovan, Diana A.'
'Wrobel, Alexandra T.'
'McClelland, Arthur A.'
'Scharf, Austin B.'
'Edouard, Guy A.'
_publ_section_title
;
 Reactivity of a Stable Copper-Dioxygen Complex
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05014C
_journal_year                    2017
_chemical_formula_sum            'C72 H59 Cu N3 O2'
_chemical_formula_weight         1061.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-20 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.214(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4795(12)
_cell_length_b                   17.6321(10)
_cell_length_c                   15.3822(15)
_cell_measurement_reflns_used    7017
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.6
_cell_measurement_theta_min      3.32
_cell_volume                     5510.5(7)
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHLEXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHLEXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33275
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.769
_diffrn_reflns_theta_max         66.769
_diffrn_reflns_theta_min         3.319
_diffrn_source                   'I\ms microfocus tube'
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       plate
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         4751
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0839P)²+5.7631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3527
_reflns_number_total             4751
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc05014c2.cif
_cod_data_source_block           LCuO_DMPO
_cod_database_code               7120600
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.949
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4504(6) 0.1302(5) 0.2482(7) 0.034(3) Uani 0.338(3) 1 d D U P A -1
O2 O 0.5789(7) 0.1460(6) 0.245(5) 0.039(3) Uani 0.338(3) 1 d D U P A -1
N1 N 0.4914(10) 0.0698(8) 0.247(4) 0.040(3) Uani 0.338(3) 1 d D U P A -1
C2 C 0.5547(7) 0.0788(7) 0.2439(16) 0.041(3) Uani 0.338(3) 1 d D U P A -1
C3 C 0.5895(5) 0.0049(6) 0.2471(7) 0.047(3) Uani 0.338(3) 1 d D U P A -1
H3A H 0.6126 -0.0056 0.3063 0.057 Uiso 0.338(3) 1 calc R U P A -1
H3B H 0.6214 0.0026 0.2038 0.057 Uiso 0.338(3) 1 calc R U P A -1
C4 C 0.5318(5) -0.0496(6) 0.2234(7) 0.0518(19) Uani 0.338(3) 1 d D U P A -1
H4A H 0.5275 -0.0621 0.1602 0.062 Uiso 0.338(3) 1 calc R U P A -1
H4B H 0.5392 -0.0972 0.2572 0.062 Uiso 0.338(3) 1 calc R U P A -1
C5 C 0.4694(5) -0.0105(9) 0.2453(7) 0.0456(14) Uani 0.338(3) 1 d D U P A -1
C6 C 0.4553(5) -0.0290(5) 0.3363(7) 0.057(2) Uani 0.338(3) 1 d D U P A -1
H6A H 0.4960 -0.0257 0.3769 0.085 Uiso 0.338(3) 1 calc R U P A -1
H6B H 0.4374 -0.0804 0.3374 0.085 Uiso 0.338(3) 1 calc R U P A -1
H6C H 0.4231 0.0073 0.3540 0.085 Uiso 0.338(3) 1 calc R U P A -1
C7 C 0.4096(5) -0.0238(5) 0.1785(7) 0.053(2) Uani 0.338(3) 1 d D U P A -1
H7A H 0.3718 0.0033 0.1965 0.079 Uiso 0.338(3) 1 calc R U P A -1
H7B H 0.3999 -0.0782 0.1747 0.079 Uiso 0.338(3) 1 calc R U P A -1
H7C H 0.4185 -0.0052 0.1211 0.079 Uiso 0.338(3) 1 calc R U P A -1
O1A O 0.4515(12) 0.1304(9) 0.2257(19) 0.034(3) Uani 0.162(3) 1 d D . P A -2
O2A O 0.5796(15) 0.1460(13) 0.252(10) 0.039(3) Uani 0.162(3) 1 d D . P A -2
N1A N 0.4927(18) 0.0702(16) 0.236(4) 0.040(3) Uani 0.162(3) 1 d D . P A -2
C2A C 0.5561(15) 0.0794(14) 0.259(4) 0.041(3) Uani 0.162(3) 1 d D . P A -2
C3A C 0.5899(11) 0.0061(13) 0.278(2) 0.047(3) Uani 0.162(3) 1 d D . P A -2
H3AA H 0.6212 0.0088 0.3328 0.057 Uiso 0.162(3) 1 calc R U P A -2
H3AB H 0.6137 -0.0106 0.2294 0.057 Uiso 0.162(3) 1 calc R U P A -2
C4A C 0.5316(9) -0.0460(11) 0.2890(17) 0.0518(19) Uani 0.162(3) 1 d D . P A -2
H4AA H 0.5364 -0.0945 0.2579 0.062 Uiso 0.162(3) 1 calc R U P A -2
H4AB H 0.5304 -0.0572 0.3518 0.062 Uiso 0.162(3) 1 calc R U P A -2
C5A C 0.4685(9) -0.0071(18) 0.2515(13) 0.0456(14) Uani 0.162(3) 1 d D . P A -2
C6A C 0.4127(11) -0.0107(11) 0.3055(16) 0.057(2) Uani 0.162(3) 1 d D . P A -2
H6AA H 0.4271 0.0092 0.3643 0.085 Uiso 0.162(3) 1 calc R U P A -2
H6AB H 0.3985 -0.0635 0.3100 0.085 Uiso 0.162(3) 1 calc R U P A -2
H6AC H 0.3758 0.0198 0.2777 0.085 Uiso 0.162(3) 1 calc R U P A -2
C7A C 0.4520(11) -0.0380(10) 0.1603(14) 0.053(2) Uani 0.162(3) 1 d D . P A -2
H7AA H 0.4204 -0.0043 0.1264 0.079 Uiso 0.162(3) 1 calc R U P A -2
H7AB H 0.4328 -0.0887 0.1631 0.079 Uiso 0.162(3) 1 calc R U P A -2
H7AC H 0.4922 -0.0411 0.1319 0.079 Uiso 0.162(3) 1 calc R U P A -2
Cu1 Cu 0.5000 0.21964(3) 0.2500 0.0467(2) Uani 1 2 d DS T P . .
N3 N 0.55842(10) 0.29443(12) 0.31044(14) 0.0394(5) Uani 1 1 d . . . . .
C11 C 0.5000 0.4089(2) 0.2500 0.0373(7) Uani 1 2 d S T P . .
C12 C 0.55125(12) 0.37254(14) 0.30204(17) 0.0388(6) Uani 1 1 d . . . . .
C13 C 0.60402(13) 0.40888(17) 0.35566(19) 0.0465(6) Uani 1 1 d . . . . .
H13 H 0.6109 0.4619 0.3627 0.056 Uiso 1 1 calc R U . . .
C14 C 0.64251(14) 0.35244(18) 0.39472(19) 0.0504(7) Uani 1 1 d . . . . .
H14 H 0.6820 0.3587 0.4336 0.060 Uiso 1 1 calc R U . . .
C15 C 0.61285(13) 0.28267(16) 0.36666(17) 0.0430(6) Uani 1 1 d . . . . .
C20 C 0.5000 0.4939(2) 0.2500 0.0410(8) Uani 1 2 d S T P . .
C21 C 0.46133(15) 0.53331(16) 0.3034(2) 0.0505(7) Uani 1 1 d . . . . .
C22 C 0.46157(17) 0.61231(17) 0.3016(2) 0.0587(8) Uani 1 1 d . . . . .
H22 H 0.4345 0.6393 0.3368 0.070 Uiso 1 1 calc R U . . .
C23 C 0.5000 0.6524(2) 0.2500 0.0596(11) Uani 1 2 d S T P . .
C26 C 0.41955(19) 0.49190(19) 0.3627(2) 0.0663(9) Uani 1 1 d . . . . .
H26A H 0.3829 0.4667 0.3270 0.099 Uiso 1 1 calc R U . . .
H26B H 0.4023 0.5283 0.4022 0.099 Uiso 1 1 calc R U . . .
H26C H 0.4465 0.4539 0.3972 0.099 Uiso 1 1 calc R U . . .
C27 C 0.5000 0.7383(3) 0.2500 0.0813(16) Uani 1 2 d S T P . .
H27A H 0.4620 0.7568 0.2107 0.122 Uiso 0.5 1 calc R U P B -1
H27B H 0.5406 0.7568 0.2298 0.122 Uiso 0.5 1 calc R U P B -1
H27C H 0.4974 0.7568 0.3095 0.122 Uiso 0.5 1 calc R U P B -1
C29 C 0.63787(13) 0.20809(16) 0.40092(17) 0.0456(6) Uani 1 1 d . . . . .
C30 C 0.70069(14) 0.18478(18) 0.38221(18) 0.0490(7) Uani 1 1 d . . . . .
C31 C 0.72846(14) 0.11972(17) 0.42257(18) 0.0479(7) Uani 1 1 d . . . . .
H31 H 0.7704 0.1036 0.4096 0.057 Uiso 1 1 calc R U . . .
C32 C 0.69700(14) 0.07761(16) 0.48099(18) 0.0464(6) Uani 1 1 d . . . . .
C33 C 0.63390(14) 0.10009(16) 0.49599(18) 0.0471(6) Uani 1 1 d . . . . .
H33 H 0.6109 0.0707 0.5340 0.056 Uiso 1 1 calc R U . . .
C34 C 0.60389(13) 0.16451(17) 0.45668(18) 0.0462(6) Uani 1 1 d . . . . .
C35 C 0.73651(16) 0.22862(19) 0.32107(19) 0.0539(7) Uani 0.420(10) 1 d . . P C 1
C36 C 0.6967(8) 0.2330(10) 0.2333(13) 0.0485(18) Uani 0.420(10) 1 d . . P C 1
H36 H 0.6548 0.2100 0.2188 0.058 Uiso 0.420(10) 1 calc R U P C 1
C37 C 0.7285(7) 0.2743(8) 0.1764(10) 0.052(2) Uani 0.420(10) 1 d . . P C 1
H37 H 0.7073 0.2815 0.1184 0.063 Uiso 0.420(10) 1 calc R U P C 1
C38 C 0.7897(8) 0.3061(9) 0.1989(10) 0.0540(18) Uani 0.420(10) 1 d . . P C 1
H38 H 0.8094 0.3366 0.1585 0.065 Uiso 0.420(10) 1 calc R U P C 1
C39 C 0.8221(10) 0.2923(15) 0.2829(18) 0.057(2) Uani 0.420(10) 1 d . . P C 1
H39 H 0.8654 0.3105 0.3002 0.068 Uiso 0.420(10) 1 calc R U P C 1
C40 C 0.7891(8) 0.2513(15) 0.3398(16) 0.0453(18) Uani 0.420(10) 1 d . . P C 1
H40 H 0.8106 0.2413 0.3970 0.054 Uiso 0.420(10) 1 calc R U P C 1
C35A C 0.73651(16) 0.22862(19) 0.32107(19) 0.0539(7) Uani 0.580(10) 1 d . . P C
2
C36A C 0.7149(5) 0.2526(7) 0.2384(8) 0.0485(18) Uani 0.580(10) 1 d . . P C 2
H36A H 0.6712 0.2391 0.2156 0.058 Uiso 0.580(10) 1 calc R U P C 2
C37A C 0.7504(5) 0.2951(6) 0.1832(6) 0.052(2) Uani 0.580(10) 1 d . . P C 2
H37A H 0.7316 0.3072 0.1253 0.063 Uiso 0.580(10) 1 calc R U P C 2
C38A C 0.8133(5) 0.3193(5) 0.2148(7) 0.0540(18) Uani 0.580(10) 1 d . . P C 2
H38A H 0.8380 0.3481 0.1782 0.065 Uiso 0.580(10) 1 calc R U P C 2
C39A C 0.8400(7) 0.3019(10) 0.2983(12) 0.057(2) Uani 0.580(10) 1 d . . P C 2
H39A H 0.8826 0.3205 0.3195 0.068 Uiso 0.580(10) 1 calc R U P C 2
C40A C 0.8065(6) 0.2577(10) 0.3531(10) 0.0453(18) Uani 0.580(10) 1 d . . P C 2
H40A H 0.8267 0.2454 0.4104 0.054 Uiso 0.580(10) 1 calc R U P C 2
C41 C 0.73064(14) 0.01252(16) 0.5290(2) 0.0492(7) Uani 1 1 d . . . . .
C42 C 0.76794(15) -0.03857(18) 0.4867(2) 0.0605(8) Uani 1 1 d . . . . .
H42 H 0.7699 -0.0340 0.4256 0.073 Uiso 1 1 calc R U . . .
C43 C 0.80228(17) -0.0962(2) 0.5342(3) 0.0708(10) Uani 1 1 d . . . . .
H43 H 0.8279 -0.1304 0.5049 0.085 Uiso 1 1 calc R U . . .
C44 C 0.79999(17) -0.10471(19) 0.6222(3) 0.0699(10) Uani 1 1 d . . . . .
H44 H 0.8236 -0.1445 0.6537 0.084 Uiso 1 1 calc R U . . .
C45 C 0.76283(17) -0.05463(19) 0.6645(3) 0.0647(9) Uani 1 1 d . . . . .
H45 H 0.7604 -0.0602 0.7254 0.078 Uiso 1 1 calc R U . . .
C46 C 0.72903(15) 0.00372(18) 0.6181(2) 0.0552(7) Uani 1 1 d . . . . .
H46 H 0.7043 0.0384 0.6481 0.066 Uiso 1 1 calc R U . . .
C47 C 0.53570(14) 0.18448(18) 0.47554(18) 0.0489(7) Uani 1 1 d . . . . .
C48 C 0.48699(15) 0.12948(19) 0.4677(2) 0.0543(7) Uani 1 1 d . . . . .
H48 H 0.4974 0.0794 0.4515 0.065 Uiso 1 1 calc R U . . .
C49 C 0.42293(16) 0.1464(2) 0.4834(2) 0.0622(8) Uani 1 1 d . . . . .
H49 H 0.3901 0.1081 0.4771 0.075 Uiso 1 1 calc R U . . .
C50 C 0.40735(17) 0.2187(2) 0.5078(2) 0.0646(9) Uani 1 1 d . . . . .
H50 H 0.3638 0.2305 0.5183 0.078 Uiso 1 1 calc R U . . .
C51 C 0.45581(17) 0.2741(2) 0.5169(2) 0.0637(9) Uani 1 1 d . . . . .
H51 H 0.4453 0.3239 0.5345 0.076 Uiso 1 1 calc R U . . .
C52 C 0.51971(16) 0.25762(19) 0.5006(2) 0.0563(7) Uani 1 1 d . . . . .
H52 H 0.5524 0.2961 0.5065 0.068 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 O1 Cu1 109.0(11) . .
C2 O2 Cu1 106.1(9) . .
C2 N1 O1 121.3(13) . .
C2 N1 C5 114.3(13) . .
O1 N1 C5 124.3(16) . .
O2 C2 N1 119.4(14) . .
O2 C2 C3 129.0(10) . .
N1 C2 C3 111.4(8) . .
C2 C3 C4 101.0(7) . .
C2 C3 H3A 111.6 . .
C4 C3 H3A 111.6 . .
C2 C3 H3B 111.6 . .
C4 C3 H3B 111.6 . .
H3A C3 H3B 109.4 . .
C5 C4 C3 107.9(7) . .
C5 C4 H4A 110.1 . .
C3 C4 H4A 110.1 . .
C5 C4 H4B 110.1 . .
C3 C4 H4B 110.1 . .
H4A C4 H4B 108.4 . .
N1 C5 C6 106(2) . .
N1 C5 C7 112.3(17) . .
C6 C5 C7 111.4(9) . .
N1 C5 C4 100.1(12) . .
C6 C5 C4 111.9(11) . .
C7 C5 C4 114.1(9) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1A O1A Cu1 109(2) . .
C2A O2A Cu1 105.8(19) . .
C2A N1A O1A 121(3) . .
C2A N1A C5A 114(2) . .
O1A N1A C5A 122(3) . .
O2A C2A N1A 118(3) . .
O2A C2A C3A 130(2) . .
N1A C2A C3A 111.7(15) . .
C2A C3A C4A 101.2(14) . .
C2A C3A H3AA 111.5 . .
C4A C3A H3AA 111.5 . .
C2A C3A H3AB 111.5 . .
C4A C3A H3AB 111.5 . .
H3AA C3A H3AB 109.4 . .
C5A C4A C3A 109.2(13) . .
C5A C4A H4AA 109.8 . .
C3A C4A H4AA 109.8 . .
C5A C4A H4AB 109.8 . .
C3A C4A H4AB 109.8 . .
H4AA C4A H4AB 108.3 . .
N1A C5A C6A 115(3) . .
N1A C5A C7A 103(3) . .
C6A C5A C7A 113.9(18) . .
N1A C5A C4A 101.1(15) . .
C6A C5A C4A 116.4(19) . .
C7A C5A C4A 106(2) . .
C5A C6A H6AA 109.5 . .
C5A C6A H6AB 109.5 . .
H6AA C6A H6AB 109.5 . .
C5A C6A H6AC 109.5 . .
H6AA C6A H6AC 109.5 . .
H6AB C6A H6AC 109.5 . .
C5A C7A H7AA 109.5 . .
C5A C7A H7AB 109.5 . .
H7AA C7A H7AB 109.5 . .
C5A C7A H7AC 109.5 . .
H7AA C7A H7AC 109.5 . .
H7AB C7A H7AC 109.5 . .
O1A Cu1 N3 161.3(9) . .
O1 Cu1 N3 151.7(3) . .
O1A Cu1 N3 101.3(8) . 2_655
O1 Cu1 N3 105.4(4) . 2_655
N3 Cu1 N3 94.23(12) . 2_655
O1 Cu1 O2 84.0(6) . .
N3 Cu1 O2 90.3(11) . .
N3 Cu1 O2 147.5(18) 2_655 .
O1A Cu1 O2A 82.8(16) . .
N3 Cu1 O2A 89(2) . .
N3 Cu1 O2A 150(4) 2_655 .
C15 N3 C12 106.5(2) . .
C15 N3 Cu1 128.21(18) . .
C12 N3 Cu1 125.33(16) . .
C12 C11 C12 125.2(3) 2_655 .
C12 C11 C20 117.38(17) 2_655 .
C12 C11 C20 117.38(17) . .
N3 C12 C11 124.9(2) . .
N3 C12 C13 109.1(2) . .
C11 C12 C13 125.9(3) . .
C14 C13 C12 106.4(2) . .
C14 C13 H13 126.8 . .
C12 C13 H13 126.8 . .
C13 C14 C15 107.3(2) . .
C13 C14 H14 126.3 . .
C15 C14 H14 126.3 . .
N3 C15 C14 110.7(2) . .
N3 C15 C29 126.1(2) . .
C14 C15 C29 123.1(2) . .
C21 C20 C21 120.3(3) . 2_655
C21 C20 C11 119.86(17) . .
C21 C20 C11 119.86(17) 2_655 .
C22 C21 C20 118.8(3) . .
C22 C21 C26 119.9(3) . .
C20 C21 C26 121.3(3) . .
C23 C22 C21 121.8(3) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C22 C23 C22 118.4(4) 2_655 .
C22 C23 C27 120.79(19) 2_655 .
C22 C23 C27 120.79(19) . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C34 C29 C30 120.0(3) . .
C34 C29 C15 121.9(3) . .
C30 C29 C15 117.9(3) . .
C31 C30 C29 118.7(3) . .
C31 C30 C35A 120.4(3) . .
C29 C30 C35A 120.9(3) . .
C31 C30 C35 120.4(3) . .
C29 C30 C35 120.9(3) . .
C32 C31 C30 122.3(3) . .
C32 C31 H31 118.9 . .
C30 C31 H31 118.9 . .
C31 C32 C33 118.0(3) . .
C31 C32 C41 120.8(3) . .
C33 C32 C41 121.1(3) . .
C34 C33 C32 121.7(3) . .
C34 C33 H33 119.1 . .
C32 C33 H33 119.1 . .
C33 C34 C29 119.2(3) . .
C33 C34 C47 118.5(3) . .
C29 C34 C47 122.3(3) . .
C40 C35 C30 123.0(14) . .
C40 C35 C36 126.7(15) . .
C30 C35 C36 110.2(6) . .
C37 C36 C35 111.0(9) . .
C37 C36 H36 124.5 . .
C35 C36 H36 124.5 . .
C36 C37 C38 123.2(14) . .
C36 C37 H37 118.4 . .
C38 C37 H37 118.4 . .
C37 C38 C39 118.3(17) . .
C37 C38 H38 120.9 . .
C39 C38 H38 120.9 . .
C40 C39 C38 117.7(13) . .
C40 C39 H39 121.1 . .
C38 C39 H39 121.1 . .
C35 C40 C39 122.8(19) . .
C35 C40 H40 118.6 . .
C39 C40 H40 118.6 . .
C36A C35A C30 128.8(5) . .
C36A C35A C40A 112.0(8) . .
C30 C35A C40A 119.0(7) . .
C35A C36A C37A 126.8(6) . .
C35A C36A H36A 116.6 . .
C37A C36A H36A 116.6 . .
C38A C37A C36A 118.8(9) . .
C38A C37A H37A 120.6 . .
C36A C37A H37A 120.6 . .
C39A C38A C37A 120.3(10) . .
C39A C38A H38A 119.8 . .
C37A C38A H38A 119.8 . .
C38A C39A C40A 121.7(7) . .
C38A C39A H39A 119.1 . .
C40A C39A H39A 119.1 . .
C39A C40A C35A 120.1(11) . .
C39A C40A H40A 119.9 . .
C35A C40A H40A 119.9 . .
C46 C41 C42 118.2(3) . .
C46 C41 C32 120.8(3) . .
C42 C41 C32 120.9(3) . .
C43 C42 C41 119.9(4) . .
C43 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
C44 C43 C42 121.5(3) . .
C44 C43 H43 119.3 . .
C42 C43 H43 119.3 . .
C43 C44 C45 119.0(3) . .
C43 C44 H44 120.5 . .
C45 C44 H44 120.5 . .
C44 C45 C46 120.1(4) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C41 C46 C45 121.3(3) . .
C41 C46 H46 119.3 . .
C45 C46 H46 119.3 . .
C48 C47 C52 118.6(3) . .
C48 C47 C34 119.7(3) . .
C52 C47 C34 121.7(3) . .
C47 C48 C49 121.2(3) . .
C47 C48 H48 119.4 . .
C49 C48 H48 119.4 . .
C50 C49 C48 120.0(3) . .
C50 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
C49 C50 C51 119.5(3) . .
C49 C50 H50 120.2 . .
C51 C50 H50 120.2 . .
C50 C51 C52 120.7(3) . .
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 . .
C51 C52 C47 120.0(3) . .
C51 C52 H52 120.0 . .
C47 C52 H52 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 N1 1.357(14) .
O1 Cu1 1.873(6) .
O2 C2 1.283(11) .
O2 Cu1 2.081(6) .
N1 C2 1.31(2) .
N1 C5 1.486(12) .
C2 C3 1.483(12) .
C3 C4 1.531(12) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.525(12) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.500(12) .
C5 C7 1.514(11) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
O1A N1A 1.353(19) .
O1A Cu1 1.873(9) .
O2A C2A 1.278(16) .
O2A Cu1 2.081(9) .
N1A C2A 1.31(3) .
N1A C5A 1.481(17) .
C2A C3A 1.480(16) .
C3A C4A 1.533(18) .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
C4A C5A 1.511(17) .
C4A H4AA 0.9900 .
C4A H4AB 0.9900 .
C5A C6A 1.497(15) .
C5A C7A 1.503(16) .
C6A H6AA 0.9800 .
C6A H6AB 0.9800 .
C6A H6AC 0.9800 .
C7A H7AA 0.9800 .
C7A H7AB 0.9800 .
C7A H7AC 0.9800 .
Cu1 N3 1.938(2) .
Cu1 N3 1.938(2) 2_655
N3 C15 1.338(3) .
N3 C12 1.389(3) .
C11 C12 1.394(3) 2_655
C11 C12 1.394(3) .
C11 C20 1.499(5) .
C12 C13 1.426(3) .
C13 C14 1.361(4) .
C13 H13 0.9500 .
C14 C15 1.415(4) .
C14 H14 0.9500 .
C15 C29 1.484(4) .
C20 C21 1.396(3) .
C20 C21 1.396(3) 2_655
C21 C22 1.393(4) .
C21 C26 1.514(4) .
C22 C23 1.380(4) .
C22 H22 0.9500 .
C23 C22 1.380(4) 2_655
C23 C27 1.515(6) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C29 C34 1.400(4) .
C29 C30 1.414(4) .
C30 C31 1.391(4) .
C30 C35A 1.481(5) .
C30 C35 1.481(5) .
C31 C32 1.385(4) .
C31 H31 0.9500 .
C32 C33 1.398(4) .
C32 C41 1.487(4) .
C33 C34 1.393(4) .
C33 H33 0.9500 .
C34 C47 1.503(4) .
C35 C40 1.151(16) .
C35 C36 1.489(18) .
C36 C37 1.36(2) .
C36 H36 0.9500 .
C37 C38 1.377(12) .
C37 H37 0.9500 .
C38 C39 1.40(3) .
C38 H38 0.9500 .
C39 C40 1.38(4) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C35A C36A 1.361(13) .
C35A C40A 1.543(10) .
C36A C37A 1.402(13) .
C36A H36A 0.9500 .
C37A C38A 1.386(8) .
C37A H37A 0.9500 .
C38A C39A 1.37(2) .
C38A H38A 0.9500 .
C39A C40A 1.39(3) .
C39A H39A 0.9500 .
C40A H40A 0.9500 .
C41 C46 1.383(5) .
C41 C42 1.394(4) .
C42 C43 1.389(5) .
C42 H42 0.9500 .
C43 C44 1.369(6) .
C43 H43 0.9500 .
C44 C45 1.381(5) .
C44 H44 0.9500 .
C45 C46 1.387(4) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.386(4) .
C47 C52 1.397(4) .
C48 C49 1.395(4) .
C48 H48 0.9500 .
C49 C50 1.377(5) .
C49 H49 0.9500 .
C50 C51 1.388(5) .
C50 H50 0.9500 .
C51 C52 1.394(4) .
C51 H51 0.9500 .
C52 H52 0.9500 .
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_4
Cu1 O1 N1 C2 -3(5) . .
Cu1 O1 N1 C5 -180(3) . .
Cu1 O2 C2 N1 -2(5) . .
Cu1 O2 C2 C3 -175(2) . .
O1 N1 C2 O2 3(6) . .
C5 N1 C2 O2 -180(4) . .
O1 N1 C2 C3 178(3) . .
C5 N1 C2 C3 -5(5) . .
O2 C2 C3 C4 -169(4) . .
N1 C2 C3 C4 18(3) . .
C2 C3 C4 C5 -23.1(14) . .
C2 N1 C5 C6 107(4) . .
O1 N1 C5 C6 -76(4) . .
C2 N1 C5 C7 -131(3) . .
O1 N1 C5 C7 46(5) . .
C2 N1 C5 C4 -10(4) . .
O1 N1 C5 C4 167(4) . .
C3 C4 C5 N1 20(2) . .
C3 C4 C5 C6 -92.1(12) . .
C3 C4 C5 C7 140.2(10) . .
Cu1 O1A N1A C2A 0(7) . .
Cu1 O1A N1A C5A 158(4) . .
Cu1 O2A C2A N1A 20(9) . .
Cu1 O2A C2A C3A -168(5) . .
O1A N1A C2A O2A -15(9) . .
C5A N1A C2A O2A -175(7) . .
O1A N1A C2A C3A 172(4) . .
C5A N1A C2A C3A 11(8) . .
O2A C2A C3A C4A 172(8) . .
N1A C2A C3A C4A -16(6) . .
C2A C3A C4A C5A 15(3) . .
C2A N1A C5A C6A 126(5) . .
O1A N1A C5A C6A -34(6) . .
C2A N1A C5A C7A -110(6) . .
O1A N1A C5A C7A 90(5) . .
C2A N1A C5A C4A -1(6) . .
O1A N1A C5A C4A -161(4) . .
C3A C4A C5A N1A -10(4) . .
C3A C4A C5A C6A -135(2) . .
C3A C4A C5A C7A 97(3) . .
N1A O1A Cu1 N3 -56(4) . .
N1A O1A Cu1 N3 159(3) . 2_655
N1A O1A Cu1 O2A 9(5) . .
N1 O1 Cu1 N3 -78(2) . .
N1 O1 Cu1 N3 150(2) . 2_655
N1 O1 Cu1 O2 2(3) . .
C15 N3 C12 C11 -179.2(2) . .
Cu1 N3 C12 C11 1.4(4) . .
C15 N3 C12 C13 0.1(3) . .
Cu1 N3 C12 C13 -179.28(18) . .
C12 C11 C12 N3 -0.74(19) 2_655 .
C20 C11 C12 N3 179.27(19) . .
C12 C11 C12 C13 -180.0(3) 2_655 .
C20 C11 C12 C13 0.0(3) . .
N3 C12 C13 C14 0.7(3) . .
C11 C12 C13 C14 180.0(2) . .
C12 C13 C14 C15 -1.2(3) . .
C12 N3 C15 C14 -0.9(3) . .
Cu1 N3 C15 C14 178.52(19) . .
C12 N3 C15 C29 175.4(3) . .
Cu1 N3 C15 C29 -5.2(4) . .
C13 C14 C15 N3 1.3(4) . .
C13 C14 C15 C29 -175.1(3) . .
C12 C11 C20 C21 82.25(19) 2_655 .
C12 C11 C20 C21 -97.76(19) . .
C12 C11 C20 C21 -97.76(19) 2_655 2_655
C12 C11 C20 C21 82.24(19) . 2_655
C21 C20 C21 C22 0.7(2) 2_655 .
C11 C20 C21 C22 -179.3(2) . .
C21 C20 C21 C26 -179.3(3) 2_655 .
C11 C20 C21 C26 0.7(3) . .
C20 C21 C22 C23 -1.5(5) . .
C26 C21 C22 C23 178.6(3) . .
C21 C22 C23 C22 0.7(2) . 2_655
C21 C22 C23 C27 -179.3(2) . .
N3 C15 C29 C34 -67.0(4) . .
C14 C15 C29 C34 108.8(3) . .
N3 C15 C29 C30 118.7(3) . .
C14 C15 C29 C30 -65.5(4) . .
C34 C29 C30 C31 -2.2(4) . .
C15 C29 C30 C31 172.2(2) . .
C34 C29 C30 C35A 177.9(3) . .
C15 C29 C30 C35A -7.7(4) . .
C34 C29 C30 C35 177.9(3) . .
C15 C29 C30 C35 -7.7(4) . .
C29 C30 C31 C32 -0.7(4) . .
C35A C30 C31 C32 179.2(3) . .
C35 C30 C31 C32 179.2(3) . .
C30 C31 C32 C33 3.0(4) . .
C30 C31 C32 C41 -174.4(3) . .
C31 C32 C33 C34 -2.6(4) . .
C41 C32 C33 C34 174.8(2) . .
C32 C33 C34 C29 -0.2(4) . .
C32 C33 C34 C47 179.5(2) . .
C30 C29 C34 C33 2.6(4) . .
C15 C29 C34 C33 -171.5(2) . .
C30 C29 C34 C47 -177.0(2) . .
C15 C29 C34 C47 8.8(4) . .
C31 C30 C35 C40 -54.7(16) . .
C29 C30 C35 C40 125.2(16) . .
C31 C30 C35 C36 121.2(8) . .
C29 C30 C35 C36 -59.0(9) . .
C40 C35 C36 C37 -5(2) . .
C30 C35 C36 C37 179.0(11) . .
C35 C36 C37 C38 1(2) . .
C36 C37 C38 C39 3(3) . .
C37 C38 C39 C40 -4(3) . .
C30 C35 C40 C39 -179.7(19) . .
C36 C35 C40 C39 5(3) . .
C38 C39 C40 C35 0(4) . .
C31 C30 C35A C36A 129.0(7) . .
C29 C30 C35A C36A -51.1(8) . .
C31 C30 C35A C40A -55.7(8) . .
C29 C30 C35A C40A 124.2(8) . .
C30 C35A C36A C37A 178.9(8) . .
C40A C35A C36A C37A 3.4(15) . .
C35A C36A C37A C38A -3.0(17) . .
C36A C37A C38A C39A -0.1(18) . .
C37A C38A C39A C40A 2(2) . .
C38A C39A C40A C35A -2(2) . .
C36A C35A C40A C39A -1.1(18) . .
C30 C35A C40A C39A -177.1(12) . .
C31 C32 C41 C46 133.9(3) . .
C33 C32 C41 C46 -43.5(4) . .
C31 C32 C41 C42 -42.2(4) . .
C33 C32 C41 C42 140.5(3) . .
C46 C41 C42 C43 -0.2(5) . .
C32 C41 C42 C43 176.0(3) . .
C41 C42 C43 C44 0.6(5) . .
C42 C43 C44 C45 -0.2(5) . .
C43 C44 C45 C46 -0.6(5) . .
C42 C41 C46 C45 -0.7(5) . .
C32 C41 C46 C45 -176.8(3) . .
C44 C45 C46 C41 1.1(5) . .
C33 C34 C47 C48 -49.5(4) . .
C29 C34 C47 C48 130.2(3) . .
C33 C34 C47 C52 130.8(3) . .
C29 C34 C47 C52 -49.5(4) . .
C52 C47 C48 C49 0.8(4) . .
C34 C47 C48 C49 -178.9(3) . .
C47 C48 C49 C50 -0.6(5) . .
C48 C49 C50 C51 -0.2(5) . .
C49 C50 C51 C52 0.8(5) . .
C50 C51 C52 C47 -0.6(5) . .
C48 C47 C52 C51 -0.2(4) . .
C34 C47 C52 C51 179.6(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188009
