#------------------------------------------------------------------------------
#$Date: 2021-11-25 01:21:22 +0200 (Thu, 25 Nov 2021) $
#$Revision: 270867 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565401.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_1565401
loop_
_publ_author_name
'Jayasooriya, Isuri U.'
'Bakhoda, Abolghasem (Gus)'
'Palmer, Rachel'
'Ng, Kristi'
'Khachemoune, Nour L.'
'Bertke, Jeffery A.'
'Warren, Timothy H.'
_publ_section_title
;
 Copper(ii) ketimides in sp3 C--H amination
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01990B
_journal_year                    2021
_chemical_formula_moiety         'C36 H40 Cu N3, C4 H8 O'
_chemical_formula_sum            'C40 H48 Cu N3 O'
_chemical_formula_weight         650.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc23454l
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-08-03 deposited with the CCDC.	2021-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.780(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7832(11)
_cell_length_b                   12.9552(12)
_cell_length_c                   22.918(2)
_cell_measurement_reflns_used    9645
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      2.34
_cell_volume                     3486.3(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2018-1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            119401
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.684
_diffrn_reflns_theta_min         2.341
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.92752
_exptl_absorpt_correction_T_min  0.85285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         10763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0632P)²+2.4081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8417
_reflns_number_total             10763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01990b2.cif
_cod_data_source_block           Me3NNCu_NHCPh2_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565401
_shelx_shelxl_version_number     2017/1
_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   0.796
_shelx_estimated_absorpt_t_max   0.911
loop_
_space_group_symop_operation_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_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
Cu1 Cu 0.34322(2) 0.24065(2) 0.60527(2) 0.01505(6) Uani 1 1 d . . . . .
N1 N 0.40651(12) 0.14686(11) 0.66846(6) 0.0163(3) Uani 1 1 d . . . . .
N2 N 0.19882(12) 0.17435(11) 0.59023(6) 0.0167(3) Uani 1 1 d . . . . .
N3 N 0.44530(12) 0.34974(11) 0.59257(6) 0.0158(3) Uani 1 1 d . . . . .
H3 H 0.4358(18) 0.4088(18) 0.6120(10) 0.024 Uiso 1 1 d . U . . .
C1 C 0.35137(14) 0.06477(12) 0.68500(7) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.24283(14) 0.03598(13) 0.65954(7) 0.0180(3) Uani 1 1 d . . . . .
H2 H 0.214635 -0.028019 0.672489 0.022 Uiso 1 1 calc R U . . .
C3 C 0.17062(14) 0.08873(13) 0.61770(7) 0.0173(3) Uani 1 1 d . . . . .
C4 C 0.40443(16) -0.00214(14) 0.73429(8) 0.0222(3) Uani 1 1 d . . . . .
H4A H 0.359580 -0.065422 0.736945 0.033 Uiso 1 1 calc R U . . .
H4B H 0.405466 0.035767 0.771336 0.033 Uiso 1 1 calc R U . . .
H4C H 0.482529 -0.020009 0.726440 0.033 Uiso 1 1 calc R U . . .
C5 C 0.05189(15) 0.04366(15) 0.60474(9) 0.0258(4) Uani 1 1 d . . . . .
H5A H 0.042570 -0.016039 0.630160 0.039 Uiso 1 1 calc R U . . .
H5B H 0.041832 0.021902 0.563676 0.039 Uiso 1 1 calc R U . . .
H5C H -0.005181 0.096104 0.612025 0.039 Uiso 1 1 calc R U . . .
C6 C 0.50847(13) 0.18068(12) 0.70025(7) 0.0155(3) Uani 1 1 d . . . . .
C7 C 0.61502(14) 0.15437(13) 0.68167(7) 0.0174(3) Uani 1 1 d . . . . .
C8 C 0.71276(15) 0.20034(14) 0.70914(8) 0.0224(3) Uani 1 1 d . . . . .
H8 H 0.785045 0.183010 0.696400 0.027 Uiso 1 1 calc R U . . .
C9 C 0.70692(16) 0.27065(14) 0.75453(9) 0.0240(4) Uani 1 1 d . . . . .
C10 C 0.60057(16) 0.29329(14) 0.77324(7) 0.0219(3) Uani 1 1 d . . . . .
H10 H 0.595627 0.339817 0.804972 0.026 Uiso 1 1 calc R U . . .
C11 C 0.50109(15) 0.24993(12) 0.74694(7) 0.0183(3) Uani 1 1 d . . . . .
C12 C 0.11656(14) 0.22171(13) 0.54901(7) 0.0171(3) Uani 1 1 d . . . . .
C13 C 0.05211(14) 0.30533(13) 0.56661(7) 0.0189(3) Uani 1 1 d . . . . .
C14 C -0.02171(14) 0.35578(14) 0.52522(8) 0.0212(3) Uani 1 1 d . . . . .
H14 H -0.064288 0.413213 0.537121 0.025 Uiso 1 1 calc R U . . .
C15 C -0.03474(14) 0.32431(14) 0.46694(8) 0.0206(3) Uani 1 1 d . . . . .
C16 C 0.02923(15) 0.24045(14) 0.45078(8) 0.0207(3) Uani 1 1 d . . . . .
H16 H 0.020545 0.217436 0.411302 0.025 Uiso 1 1 calc R U . . .
C17 C 0.10576(14) 0.18880(13) 0.49041(7) 0.0183(3) Uani 1 1 d . . . . .
C18 C 0.62325(15) 0.07765(14) 0.63307(8) 0.0218(3) Uani 1 1 d . . . . .
H18A H 0.702274 0.073604 0.622886 0.033 Uiso 1 1 calc R U . . .
H18B H 0.574139 0.099637 0.598703 0.033 Uiso 1 1 calc R U . . .
H18C H 0.598718 0.009646 0.645904 0.033 Uiso 1 1 calc R U . . .
C19 C 0.81279(19) 0.32209(19) 0.78283(11) 0.0406(5) Uani 1 1 d . . . . .
H19A H 0.796060 0.394420 0.791225 0.061 Uiso 1 1 calc R U . . .
H19B H 0.873580 0.318799 0.756190 0.061 Uiso 1 1 calc R U . . .
H19C H 0.837364 0.286376 0.819414 0.061 Uiso 1 1 calc R U . . .
C20 C 0.38642(16) 0.27715(15) 0.76693(8) 0.0248(4) Uani 1 1 d . . . . .
H20A H 0.396167 0.325757 0.799729 0.037 Uiso 1 1 calc R U . . .
H20B H 0.348981 0.214402 0.779562 0.037 Uiso 1 1 calc R U . . .
H20C H 0.339397 0.309012 0.734523 0.037 Uiso 1 1 calc R U . . .
C21 C 0.06375(18) 0.34140(16) 0.62914(8) 0.0280(4) Uani 1 1 d . . . . .
H21A H 0.011274 0.398912 0.633854 0.042 Uiso 1 1 calc R U . . .
H21B H 0.142119 0.364348 0.639435 0.042 Uiso 1 1 calc R U . . .
H21C H 0.045466 0.284462 0.654902 0.042 Uiso 1 1 calc R U . . .
C22 C -0.11365(17) 0.38041(16) 0.42257(9) 0.0293(4) Uani 1 1 d . . . . .
H22A H -0.071027 0.403192 0.389965 0.044 Uiso 1 1 calc R U . . .
H22B H -0.146122 0.440581 0.441053 0.044 Uiso 1 1 calc R U . . .
H22C H -0.175138 0.333955 0.407840 0.044 Uiso 1 1 calc R U . . .
C23 C 0.17773(16) 0.10176(15) 0.47041(8) 0.0257(4) Uani 1 1 d . . . . .
H23A H 0.174597 0.101444 0.427544 0.039 Uiso 1 1 calc R U . . .
H23B H 0.148722 0.035970 0.484147 0.039 Uiso 1 1 calc R U . . .
H23C H 0.256723 0.111211 0.486516 0.039 Uiso 1 1 calc R U . . .
C24 C 0.54013(13) 0.35348(12) 0.56811(7) 0.0154(3) Uani 1 1 d . . . . .
C25 C 0.57012(14) 0.27039(12) 0.52771(7) 0.0170(3) Uani 1 1 d . . . . .
C26 C 0.48461(15) 0.21177(14) 0.49797(7) 0.0207(3) Uani 1 1 d . . . . .
H26 H 0.406911 0.227652 0.501921 0.025 Uiso 1 1 calc R U . . .
C27 C 0.51266(18) 0.13019(15) 0.46255(8) 0.0272(4) Uani 1 1 d . . . . .
H27 H 0.454037 0.090200 0.442569 0.033 Uiso 1 1 calc R U . . .
C28 C 0.62597(19) 0.10682(15) 0.45622(9) 0.0297(4) Uani 1 1 d . . . . .
H28 H 0.644868 0.050304 0.432456 0.036 Uiso 1 1 calc R U . . .
C29 C 0.71137(17) 0.16613(14) 0.48464(9) 0.0271(4) Uani 1 1 d . . . . .
H29 H 0.788858 0.150800 0.479768 0.033 Uiso 1 1 calc R U . . .
C30 C 0.68443(15) 0.24808(13) 0.52029(8) 0.0211(3) Uani 1 1 d . . . . .
H30 H 0.743335 0.288731 0.539532 0.025 Uiso 1 1 calc R U . . .
C31 C 0.62266(13) 0.43891(12) 0.58148(7) 0.0163(3) Uani 1 1 d . . . . .
C32 C 0.65834(15) 0.46003(14) 0.63969(7) 0.0213(3) Uani 1 1 d . . . . .
H32 H 0.629844 0.420244 0.670079 0.026 Uiso 1 1 calc R U . . .
C33 C 0.73565(17) 0.53930(15) 0.65345(8) 0.0268(4) Uani 1 1 d . . . . .
H33 H 0.760392 0.553164 0.693193 0.032 Uiso 1 1 calc R U . . .
C34 C 0.77662(16) 0.59809(15) 0.60920(9) 0.0269(4) Uani 1 1 d . . . . .
H34 H 0.829000 0.652486 0.618701 0.032 Uiso 1 1 calc R U . . .
C35 C 0.74121(16) 0.57761(14) 0.55095(8) 0.0238(3) Uani 1 1 d . . . . .
H35 H 0.768971 0.618249 0.520708 0.029 Uiso 1 1 calc R U . . .
C36 C 0.66514(15) 0.49758(13) 0.53704(7) 0.0196(3) Uani 1 1 d . . . . .
H36 H 0.641997 0.482772 0.497215 0.024 Uiso 1 1 calc R U . . .
O1 O 0.39254(13) 0.54799(11) 0.64589(6) 0.0315(3) Uani 1 1 d . . . . .
C37 C 0.3858(3) 0.55274(19) 0.70682(11) 0.0491(7) Uani 1 1 d . . . . .
H37A H 0.438321 0.501711 0.726702 0.059 Uiso 1 1 calc R U . . .
H37B H 0.307417 0.536690 0.716465 0.059 Uiso 1 1 calc R U . . .
C38 C 0.4187(2) 0.66166(18) 0.72726(9) 0.0345(4) Uani 1 1 d . . . . .
H38A H 0.499026 0.664763 0.743717 0.041 Uiso 1 1 calc R U . . .
H38B H 0.368750 0.686800 0.756886 0.041 Uiso 1 1 calc R U . . .
C39 C 0.40057(16) 0.72350(15) 0.67018(8) 0.0240(3) Uani 1 1 d . . . . .
H39A H 0.320509 0.746445 0.662855 0.029 Uiso 1 1 calc R U . . .
H39B H 0.451394 0.784398 0.670716 0.029 Uiso 1 1 calc R U . . .
C40 C 0.43122(17) 0.64524(14) 0.62524(8) 0.0254(4) Uani 1 1 d . . . . .
H40A H 0.392838 0.661708 0.586281 0.030 Uiso 1 1 calc R U . . .
H40B H 0.514543 0.644003 0.622244 0.030 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 0.0033 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'
Cu Cu 0.3201 1.2651 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 -1.00 0.1070
1.00 0.00 1.00 0.1440
-1.00 0.00 -1.00 0.1290
1.00 0.00 -1.00 0.0720
-1.00 0.00 1.00 0.0660
2.00 0.00 -1.00 0.0840
0.00 -1.00 -2.00 0.1040
0.00 -1.00 -1.00 0.1190
-1.00 2.00 2.00 0.1540
-1.00 1.00 1.00 0.1130
0.00 -2.00 -1.00 0.1370
1.00 -2.00 -1.00 0.1450
1.00 0.00 -2.00 0.0740
-2.00 1.00 2.00 0.0880
0.00 1.00 0.00 0.1310
3.00 -1.00 1.00 0.0940
1.00 -2.00 3.00 0.1150
0.00 0.00 1.00 0.1820
1.00 -1.00 3.00 0.1170
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 Cu1 N2 151.02(6) . . ?
N3 Cu1 N1 111.32(6) . . ?
N2 Cu1 N1 97.53(6) . . ?
C1 N1 C6 121.13(14) . . ?
C1 N1 Cu1 122.60(11) . . ?
C6 N1 Cu1 115.78(10) . . ?
C3 N2 C12 119.11(14) . . ?
C3 N2 Cu1 122.87(11) . . ?
C12 N2 Cu1 117.99(10) . . ?
C24 N3 Cu1 132.68(12) . . ?
C24 N3 H3 109.4(14) . . ?
Cu1 N3 H3 116.9(14) . . ?
N1 C1 C2 123.07(15) . . ?
N1 C1 C4 119.52(15) . . ?
C2 C1 C4 117.40(14) . . ?
C3 C2 C1 129.06(15) . . ?
C3 C2 H2 115.5 . . ?
C1 C2 H2 115.5 . . ?
N2 C3 C2 124.55(15) . . ?
N2 C3 C5 119.27(15) . . ?
C2 C3 C5 116.18(15) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.06(15) . . ?
C7 C6 N1 120.64(14) . . ?
C11 C6 N1 118.95(14) . . ?
C8 C7 C6 119.00(15) . . ?
C8 C7 C18 120.92(15) . . ?
C6 C7 C18 120.09(15) . . ?
C9 C8 C7 121.74(16) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 118.17(16) . . ?
C8 C9 C19 121.32(18) . . ?
C10 C9 C19 120.51(18) . . ?
C9 C10 C11 122.01(16) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C6 118.99(16) . . ?
C10 C11 C20 121.27(16) . . ?
C6 C11 C20 119.73(15) . . ?
C13 C12 C17 120.11(15) . . ?
C13 C12 N2 119.59(15) . . ?
C17 C12 N2 120.17(15) . . ?
C14 C13 C12 119.25(16) . . ?
C14 C13 C21 120.33(16) . . ?
C12 C13 C21 120.42(15) . . ?
C15 C14 C13 121.84(16) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 117.75(16) . . ?
C16 C15 C22 121.00(17) . . ?
C14 C15 C22 121.24(17) . . ?
C15 C16 C17 122.44(16) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C12 118.59(16) . . ?
C16 C17 C23 120.72(16) . . ?
C12 C17 C23 120.67(15) . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 120.25(14) . . ?
N3 C24 C31 120.83(14) . . ?
C25 C24 C31 118.89(14) . . ?
C26 C25 C30 119.43(16) . . ?
C26 C25 C24 120.08(15) . . ?
C30 C25 C24 120.47(15) . . ?
C27 C26 C25 120.18(17) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.31(18) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.82(17) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.45(18) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 119.78(17) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
C32 C31 C36 119.60(15) . . ?
C32 C31 C24 118.92(14) . . ?
C36 C31 C24 121.49(15) . . ?
C33 C32 C31 120.14(16) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.05(17) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.15(17) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 119.92(16) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.13(16) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C37 O1 C40 109.56(16) . . ?
O1 C37 C38 108.14(18) . . ?
O1 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
O1 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C37 C38 C39 101.96(17) . . ?
C37 C38 H38A 111.4 . . ?
C39 C38 H38A 111.4 . . ?
C37 C38 H38B 111.4 . . ?
C39 C38 H38B 111.4 . . ?
H38A C38 H38B 109.2 . . ?
C40 C39 C38 101.93(16) . . ?
C40 C39 H39A 111.4 . . ?
C38 C39 H39A 111.4 . . ?
C40 C39 H39B 111.4 . . ?
C38 C39 H39B 111.4 . . ?
H39A C39 H39B 109.2 . . ?
O1 C40 C39 105.32(14) . . ?
O1 C40 H40A 110.7 . . ?
C39 C40 H40A 110.7 . . ?
O1 C40 H40B 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
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 N3 1.8940(14) . ?
Cu1 N2 1.9115(14) . ?
Cu1 N1 1.9874(14) . ?
N1 C1 1.318(2) . ?
N1 C6 1.421(2) . ?
N2 C3 1.331(2) . ?
N2 C12 1.434(2) . ?
N3 C24 1.292(2) . ?
N3 H3 0.90(2) . ?
C1 C2 1.411(2) . ?
C1 C4 1.517(2) . ?
C2 C3 1.405(2) . ?
C2 H2 0.9500 . ?
C3 C5 1.522(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.401(2) . ?
C6 C11 1.404(2) . ?
C7 C8 1.399(2) . ?
C7 C18 1.502(2) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(3) . ?
C9 C19 1.512(3) . ?
C10 C11 1.391(2) . ?
C10 H10 0.9500 . ?
C11 C20 1.504(2) . ?
C12 C13 1.401(2) . ?
C12 C17 1.405(2) . ?
C13 C14 1.395(2) . ?
C13 C21 1.503(2) . ?
C14 C15 1.393(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(3) . ?
C15 C22 1.506(2) . ?
C16 C17 1.396(2) . ?
C16 H16 0.9500 . ?
C17 C23 1.505(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.482(2) . ?
C24 C31 1.488(2) . ?
C25 C26 1.394(2) . ?
C25 C30 1.402(2) . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.392(2) . ?
C31 C36 1.397(2) . ?
C32 C33 1.392(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O1 C37 1.407(3) . ?
O1 C40 1.434(2) . ?
C37 C38 1.527(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.534(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.510(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O1 0.90(2) 2.04(2) 2.933(2) 170(2) . yes
