#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:12:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179471 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/68/4336879.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_4336879
loop_
_publ_author_name
'Todd J. J. Whitehorne'
'Frank Schaper'
_publ_section_title
;
 Square-Planar Cu(II) Diketiminate Complexes in Lactide Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13612
_journal_page_last               13622
_journal_paper_doi               10.1021/ic402133c
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C46 H58 Cu N4'
_chemical_formula_sum            'C46 H58 Cu N4'
_chemical_formula_weight         730.50
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.799(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6129(5)
_cell_length_b                   10.4872(3)
_cell_length_c                   23.5375(7)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.51
_cell_measurement_theta_min      2.68
_cell_volume                     4062.8(2)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Proteum X8 / Microstar system'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  'Helios multi-layers optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58938
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.166
_diffrn_reflns_theta_min         2.685
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0627P)²+1.5812P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6682
_reflns_number_total             7830
_cod_data_source_file            ic402133c_si_002_2.cif
_cod_data_source_block           TODD36
_cod_database_code               4336879
#BEGIN Tags that were not found in dictionaries:
_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.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.27989(2) 0.13016(2) 0.42570(2) 0.01648(8) Uani 1 1 d . .
N1 N 0.33949(8) 0.26488(13) 0.39305(6) 0.0177(3) Uani 1 1 d . .
N2 N 0.29049(8) 0.21920(13) 0.50228(6) 0.0177(3) Uani 1 1 d . .
N3 N 0.17932(8) 0.03315(13) 0.42172(6) 0.0182(3) Uani 1 1 d . .
N4 N 0.34298(8) -0.02989(13) 0.41363(6) 0.0188(3) Uani 1 1 d . .
C1 C 0.39873(10) 0.32970(15) 0.42304(7) 0.0189(3) Uani 1 1 d . .
C2 C 0.41148(10) 0.32971(16) 0.48334(7) 0.0194(3) Uani 1 1 d . .
H2 H 0.4602 0.3645 0.5007 0.023 Uiso 1 1 calc R U
C3 C 0.35855(10) 0.28283(15) 0.52005(7) 0.0187(3) Uani 1 1 d . .
C4 C 0.23378(10) 0.19702(17) 0.54174(7) 0.0198(3) Uani 1 1 d . .
C5 C 0.18512(10) 0.29517(17) 0.55939(7) 0.0226(3) Uani 1 1 d . .
C6 C 0.19168(11) 0.43271(17) 0.53990(8) 0.0263(4) Uani 1 1 d . .
H6 H 0.2400 0.4397 0.5204 0.032 Uiso 1 1 calc R U
C7 C 0.20123(15) 0.5270(2) 0.59033(9) 0.0399(5) Uani 1 1 d . .
H7A H 0.1525 0.5272 0.6081 0.060 Uiso 1 1 calc R U
H7B H 0.2107 0.6110 0.5765 0.060 Uiso 1 1 calc R U
H7C H 0.2464 0.5017 0.6179 0.060 Uiso 1 1 calc R U
C8 C 0.11747(13) 0.4685(2) 0.49693(9) 0.0352(4) Uani 1 1 d . .
H8A H 0.1148 0.4142 0.4639 0.053 Uiso 1 1 calc R U
H8B H 0.1220 0.5557 0.4854 0.053 Uiso 1 1 calc R U
H8C H 0.0691 0.4581 0.5146 0.053 Uiso 1 1 calc R U
C9 C 0.12680(11) 0.2618(2) 0.59473(7) 0.0282(4) Uani 1 1 d . .
H9 H 0.0939 0.3252 0.6068 0.034 Uiso 1 1 calc R U
C10 C 0.11680(11) 0.1374(2) 0.61208(8) 0.0305(4) Uani 1 1 d . .
H10 H 0.0772 0.1179 0.6351 0.037 Uiso 1 1 calc R U
C11 C 0.16591(11) 0.04217(19) 0.59508(7) 0.0277(4) Uani 1 1 d . .
H11 H 0.1599 -0.0415 0.6069 0.033 Uiso 1 1 calc R U
C12 C 0.22423(11) 0.07241(17) 0.56018(7) 0.0226(3) Uani 1 1 d . .
H12 H 0.2574 0.0084 0.5489 0.027 Uiso 1 1 calc R U
C13 C 0.38322(11) 0.30637(17) 0.58348(7) 0.0229(3) Uani 1 1 d . .
H13A H 0.3470 0.3675 0.5968 0.034 Uiso 1 1 calc R U
H13B H 0.4378 0.3388 0.5898 0.034 Uiso 1 1 calc R U
H13C H 0.3805 0.2278 0.6041 0.034 Uiso 1 1 calc R U
C14 C 0.45704(11) 0.40867(17) 0.39336(8) 0.0246(4) Uani 1 1 d . .
H14A H 0.4934 0.3531 0.3767 0.037 Uiso 1 1 calc R U
H14B H 0.4877 0.4638 0.4208 0.037 Uiso 1 1 calc R U
H14C H 0.4269 0.4592 0.3638 0.037 Uiso 1 1 calc R U
C15 C 0.32331(10) 0.28165(15) 0.33211(7) 0.0186(3) Uani 1 1 d . .
C16 C 0.37428(10) 0.22607(16) 0.29678(7) 0.0209(3) Uani 1 1 d . .
H16 H 0.4193 0.1795 0.3129 0.025 Uiso 1 1 calc R U
C17 C 0.35833(11) 0.23978(17) 0.23747(7) 0.0238(4) Uani 1 1 d . .
H17 H 0.3922 0.2018 0.2140 0.029 Uiso 1 1 calc R U
C18 C 0.29168(11) 0.31031(18) 0.21372(7) 0.0253(4) Uani 1 1 d . .
H18 H 0.2807 0.3203 0.1742 0.030 Uiso 1 1 calc R U
C19 C 0.24136(11) 0.36596(17) 0.24898(7) 0.0234(3) Uani 1 1 d . .
H19 H 0.1970 0.4135 0.2324 0.028 Uiso 1 1 calc R U
C20 C 0.25503(10) 0.35303(16) 0.30866(7) 0.0200(3) Uani 1 1 d . .
C21 C 0.20048(11) 0.41670(16) 0.34707(7) 0.0224(3) Uani 1 1 d . .
H21 H 0.1931 0.3564 0.3778 0.027 Uiso 1 1 calc R U
C22 C 0.24047(12) 0.53644(18) 0.37530(9) 0.0319(4) Uani 1 1 d . .
H22A H 0.2909 0.5138 0.3980 0.048 Uiso 1 1 calc R U
H22B H 0.2050 0.5745 0.3995 0.048 Uiso 1 1 calc R U
H22C H 0.2506 0.5961 0.3462 0.048 Uiso 1 1 calc R U
C23 C 0.11603(11) 0.45103(19) 0.31647(8) 0.0301(4) Uani 1 1 d . .
H23A H 0.1207 0.5183 0.2895 0.045 Uiso 1 1 calc R U
H23B H 0.0824 0.4788 0.3442 0.045 Uiso 1 1 calc R U
H23C H 0.0921 0.3775 0.2966 0.045 Uiso 1 1 calc R U
C24 C 0.17718(10) -0.08343(16) 0.44329(7) 0.0196(3) Uani 1 1 d . .
C25 C 0.09705(11) -0.13962(17) 0.45434(8) 0.0267(4) Uani 1 1 d . .
H25A H 0.0766 -0.0924 0.4842 0.040 Uiso 1 1 calc R U
H25B H 0.1048 -0.2270 0.4659 0.040 Uiso 1 1 calc R U
H25C H 0.0588 -0.1352 0.4199 0.040 Uiso 1 1 calc R U
C26 C 0.24698(11) -0.15784(16) 0.45691(7) 0.0205(3) Uani 1 1 d . .
H26 H 0.2424 -0.2289 0.4799 0.025 Uiso 1 1 calc R U
C27 C 0.32348(10) -0.13607(15) 0.43936(7) 0.0196(3) Uani 1 1 d . .
C28 C 0.38562(11) -0.24176(16) 0.45065(8) 0.0236(3) Uani 1 1 d . .
H28A H 0.3927 -0.2824 0.4151 0.035 Uiso 1 1 calc R U
H28B H 0.3671 -0.3033 0.4761 0.035 Uiso 1 1 calc R U
H28C H 0.4365 -0.2066 0.4679 0.035 Uiso 1 1 calc R U
C29 C 0.41838(10) -0.02354(15) 0.39091(7) 0.0199(3) Uani 1 1 d . .
C30 C 0.42931(11) -0.07931(16) 0.33811(7) 0.0218(3) Uani 1 1 d . .
C31 C 0.50301(11) -0.05645(17) 0.31722(8) 0.0255(4) Uani 1 1 d . .
H31 H 0.5110 -0.0911 0.2820 0.031 Uiso 1 1 calc R U
C32 C 0.56449(11) 0.01599(18) 0.34714(8) 0.0267(4) Uani 1 1 d . .
H32 H 0.6126 0.0300 0.3320 0.032 Uiso 1 1 calc R U
C33 C 0.55369(11) 0.06754(17) 0.40003(8) 0.0258(4) Uani 1 1 d . .
H33 H 0.5950 0.1144 0.4210 0.031 Uiso 1 1 calc R U
C34 C 0.48077(11) 0.04848(16) 0.42125(7) 0.0224(3) Uani 1 1 d . .
H34 H 0.4732 0.0842 0.4563 0.027 Uiso 1 1 calc R U
C35 C 0.36502(11) -0.16191(17) 0.30353(8) 0.0252(4) Uani 1 1 d . .
H35 H 0.3218 -0.1777 0.3271 0.030 Uiso 1 1 calc R U
C36 C 0.39984(13) -0.29126(18) 0.28862(9) 0.0324(4) Uani 1 1 d . .
H36A H 0.4371 -0.2791 0.2613 0.049 Uiso 1 1 calc R U
H36B H 0.3564 -0.3461 0.2725 0.049 Uiso 1 1 calc R U
H36C H 0.4279 -0.3295 0.3228 0.049 Uiso 1 1 calc R U
C37 C 0.32711(13) -0.0950(2) 0.24845(8) 0.0327(4) Uani 1 1 d . .
H37A H 0.3035 -0.0156 0.2580 0.049 Uiso 1 1 calc R U
H37B H 0.2857 -0.1485 0.2284 0.049 Uiso 1 1 calc R U
H37C H 0.3683 -0.0791 0.2244 0.049 Uiso 1 1 calc R U
C38 C 0.10478(10) 0.09500(16) 0.39893(7) 0.0193(3) Uani 1 1 d . .
C39 C 0.07829(10) 0.08895(16) 0.33946(7) 0.0213(3) Uani 1 1 d . .
C40 C 0.12747(11) 0.01756(18) 0.29944(7) 0.0263(4) Uani 1 1 d . .
H40 H 0.1851 0.0284 0.3143 0.032 Uiso 1 1 calc R U
C41 C 0.10910(15) -0.1259(2) 0.29876(9) 0.0374(5) Uani 1 1 d . .
H41A H 0.1240 -0.1603 0.3365 0.056 Uiso 1 1 calc R U
H41B H 0.1397 -0.1677 0.2724 0.056 Uiso 1 1 calc R U
H41C H 0.0521 -0.1393 0.2869 0.056 Uiso 1 1 calc R U
C42 C 0.11463(12) 0.0693(2) 0.23801(8) 0.0316(4) Uani 1 1 d . .
H42A H 0.0604 0.0500 0.2205 0.047 Uiso 1 1 calc R U
H42B H 0.1530 0.0304 0.2163 0.047 Uiso 1 1 calc R U
H42C H 0.1224 0.1600 0.2387 0.047 Uiso 1 1 calc R U
C43 C 0.00538(11) 0.15002(18) 0.31895(8) 0.0259(4) Uani 1 1 d . .
H43 H -0.0140 0.1453 0.2800 0.031 Uiso 1 1 calc R U
C44 C -0.03898(11) 0.21731(18) 0.35468(8) 0.0265(4) Uani 1 1 d . .
H44 H -0.0871 0.2575 0.3397 0.032 Uiso 1 1 calc R U
C45 C -0.01115(11) 0.22451(18) 0.41303(8) 0.0252(4) Uani 1 1 d . .
H45 H -0.0402 0.2706 0.4372 0.030 Uiso 1 1 calc R U
C46 C 0.06023(11) 0.16252(17) 0.43493(7) 0.0230(3) Uani 1 1 d . .
H46 H 0.0785 0.1662 0.4740 0.028 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'
N N 0.0311 0.0180 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 CU1 N3 147.23(6) y
N1 CU1 N2 91.69(6) y
N3 CU1 N2 104.79(6) y
N1 CU1 N4 104.29(6) y
N3 CU1 N4 90.99(6) y
N2 CU1 N4 121.79(6) y
C1 N1 C15 119.81(14) y
C1 N1 CU1 123.11(11) y
C15 N1 CU1 116.65(10) y
C3 N2 C4 118.97(13) y
C3 N2 CU1 118.73(11) y
C4 N2 CU1 121.36(10) y
C24 N3 C38 119.54(14) y
C24 N3 CU1 122.04(12) y
C38 N3 CU1 118.21(10) y
C27 N4 C29 119.34(14) y
C27 N4 CU1 118.00(11) y
C29 N4 CU1 120.80(11) y
N1 C1 C2 122.64(15) y
N1 C1 C14 120.80(15) y
C2 C1 C14 116.56(15) y
C3 C2 C1 126.90(15) y
C3 C2 H2 116.5 ?
C1 C2 H2 116.5 ?
N2 C3 C2 124.00(15) y
N2 C3 C13 119.77(15) y
C2 C3 C13 116.23(15) y
C12 C4 C5 120.03(16) y
C12 C4 N2 117.92(15) y
C5 C4 N2 121.94(15) y
C9 C5 C4 117.59(17) y
C9 C5 C6 119.87(16) y
C4 C5 C6 122.50(15) y
C5 C6 C8 110.33(16) y
C5 C6 C7 112.41(16) y
C8 C6 C7 109.99(16) y
C5 C6 H6 108.0 ?
C8 C6 H6 108.0 ?
C7 C6 H6 108.0 ?
C6 C7 H7A 109.5 ?
C6 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
C6 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
C6 C8 H8A 109.5 ?
C6 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C6 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
C10 C9 C5 122.00(18) y
C10 C9 H9 119.0 ?
C5 C9 H9 119.0 ?
C11 C10 C9 119.76(17) y
C11 C10 H10 120.1 ?
C9 C10 H10 120.1 ?
C10 C11 C12 119.51(18) y
C10 C11 H11 120.2 ?
C12 C11 H11 120.2 ?
C11 C12 C4 121.09(17) y
C11 C12 H12 119.5 ?
C4 C12 H12 119.5 ?
C3 C13 H13A 109.5 ?
C3 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C3 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C1 C14 H14A 109.5 ?
C1 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C1 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
C16 C15 C20 120.74(15) y
C16 C15 N1 119.96(15) y
C20 C15 N1 119.29(15) y
C15 C16 C17 120.47(16) y
C15 C16 H16 119.8 ?
C17 C16 H16 119.8 ?
C18 C17 C16 119.51(16) y
C18 C17 H17 120.2 ?
C16 C17 H17 120.2 ?
C19 C18 C17 119.88(16) y
C19 C18 H18 120.1 ?
C17 C18 H18 120.1 ?
C18 C19 C20 122.15(16) y
C18 C19 H19 118.9 ?
C20 C19 H19 118.9 ?
C19 C20 C15 117.24(16) y
C19 C20 C21 121.77(16) y
C15 C20 C21 120.96(15) y
C20 C21 C22 111.13(14) y
C20 C21 C23 113.96(15) y
C22 C21 C23 109.13(15) y
C20 C21 H21 107.4 ?
C22 C21 H21 107.4 ?
C23 C21 H21 107.4 ?
C21 C22 H22A 109.5 ?
C21 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
C21 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C21 C23 H23A 109.5 ?
C21 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C21 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
N3 C24 C26 122.54(16) y
N3 C24 C25 119.71(15) y
C26 C24 C25 117.75(15) y
C24 C25 H25A 109.5 ?
C24 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C24 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C24 C26 C27 126.58(15) y
C24 C26 H26 116.7 ?
C27 C26 H26 116.7 ?
N4 C27 C26 123.74(15) y
N4 C27 C28 119.43(15) y
C26 C27 C28 116.82(15) y
C27 C28 H28A 109.5 ?
C27 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C27 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C34 C29 C30 120.00(16) y
C34 C29 N4 117.45(15) y
C30 C29 N4 122.41(15) y
C31 C30 C29 117.56(16) y
C31 C30 C35 119.53(16) y
C29 C30 C35 122.91(15) y
C32 C31 C30 122.30(17) y
C32 C31 H31 118.9 ?
C30 C31 H31 118.9 ?
C31 C32 C33 119.48(16) y
C31 C32 H32 120.3 ?
C33 C32 H32 120.3 ?
C34 C33 C32 119.45(17) y
C34 C33 H33 120.3 ?
C32 C33 H33 120.3 ?
C33 C34 C29 121.17(16) y
C33 C34 H34 119.4 ?
C29 C34 H34 119.4 ?
C30 C35 C37 111.71(15) y
C30 C35 C36 111.50(15) y
C37 C35 C36 109.62(15) y
C30 C35 H35 108.0 ?
C37 C35 H35 108.0 ?
C36 C35 H35 108.0 ?
C35 C36 H36A 109.5 ?
C35 C36 H36B 109.5 ?
H36A C36 H36B 109.5 ?
C35 C36 H36C 109.5 ?
H36A C36 H36C 109.5 ?
H36B C36 H36C 109.5 ?
C35 C37 H37A 109.5 ?
C35 C37 H37B 109.5 ?
H37A C37 H37B 109.5 ?
C35 C37 H37C 109.5 ?
H37A C37 H37C 109.5 ?
H37B C37 H37C 109.5 ?
C46 C38 C39 120.46(16) y
C46 C38 N3 120.35(15) y
C39 C38 N3 119.18(15) y
C43 C39 C38 117.48(16) y
C43 C39 C40 121.59(15) y
C38 C39 C40 120.93(15) y
C39 C40 C42 113.05(15) y
C39 C40 C41 111.43(16) y
C42 C40 C41 109.60(16) y
C39 C40 H40 107.5 ?
C42 C40 H40 107.5 ?
C41 C40 H40 107.5 ?
C40 C41 H41A 109.5 ?
C40 C41 H41B 109.5 ?
H41A C41 H41B 109.5 ?
C40 C41 H41C 109.5 ?
H41A C41 H41C 109.5 ?
H41B C41 H41C 109.5 ?
C40 C42 H42A 109.5 ?
C40 C42 H42B 109.5 ?
H42A C42 H42B 109.5 ?
C40 C42 H42C 109.5 ?
H42A C42 H42C 109.5 ?
H42B C42 H42C 109.5 ?
C44 C43 C39 122.13(16) y
C44 C43 H43 118.9 ?
C39 C43 H43 118.9 ?
C43 C44 C45 119.64(16) y
C43 C44 H44 120.2 ?
C45 C44 H44 120.2 ?
C46 C45 C44 119.59(17) y
C46 C45 H45 120.2 ?
C44 C45 H45 120.2 ?
C45 C46 C38 120.67(16) y
C45 C46 H46 119.7 ?
C38 C46 H46 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 1.9427(14) y
Cu1 N3 1.9475(14) y
Cu1 N2 2.0163(13) y
Cu1 N4 2.0191(14) y
N1 C1 1.319(2) y
N1 C15 1.434(2) y
N2 C3 1.331(2) y
N2 C4 1.429(2) y
N3 C24 1.326(2) y
N3 C38 1.436(2) y
N4 C27 1.328(2) y
N4 C29 1.429(2) y
C1 C2 1.406(2) y
C1 C14 1.515(2) y
C2 C3 1.403(2) y
C2 H2 0.9300 ?
C3 C13 1.514(2) y
C4 C12 1.393(2) y
C4 C5 1.406(2) y
C5 C9 1.404(2) y
C5 C6 1.522(3) y
C6 C8 1.532(3) y
C6 C7 1.536(3) y
C6 H6 0.9800 ?
C7 H7a 0.9600 ?
C7 H7b 0.9600 ?
C7 H7c 0.9600 ?
C8 H8a 0.9600 ?
C8 H8b 0.9600 ?
C8 H8c 0.9600 ?
C9 C10 1.384(3) y
C9 H9 0.9300 ?
C10 C11 1.383(3) y
C10 H10 0.9300 ?
C11 C12 1.389(3) y
C11 H11 0.9300 ?
C12 H12 0.9300 ?
C13 H13a 0.9600 ?
C13 H13b 0.9600 ?
C13 H13c 0.9600 ?
C14 H14a 0.9600 ?
C14 H14b 0.9600 ?
C14 H14c 0.9600 ?
C15 C16 1.393(2) y
C15 C20 1.408(2) y
C16 C17 1.393(2) y
C16 H16 0.9300 ?
C17 C18 1.385(3) y
C17 H17 0.9300 ?
C18 C19 1.384(3) y
C18 H18 0.9300 ?
C19 C20 1.399(2) y
C19 H19 0.9300 ?
C20 C21 1.519(2) y
C21 C22 1.530(2) y
C21 C23 1.530(2) y
C21 H21 0.9800 ?
C22 H22a 0.9600 ?
C22 H22b 0.9600 ?
C22 H22c 0.9600 ?
C23 H23a 0.9600 ?
C23 H23b 0.9600 ?
C23 H23c 0.9600 ?
C24 C26 1.398(2) y
C24 C25 1.510(2) y
C25 H25a 0.9600 ?
C25 H25b 0.9600 ?
C25 H25c 0.9600 ?
C26 C27 1.407(2) y
C26 H26 0.9300 ?
C27 C28 1.513(2) y
C28 H28a 0.9600 ?
C28 H28b 0.9600 ?
C28 H28c 0.9600 ?
C29 C34 1.398(2) y
C29 C30 1.407(2) y
C30 C31 1.401(2) y
C30 C35 1.522(2) y
C31 C32 1.386(3) y
C31 H31 0.9300 ?
C32 C33 1.391(3) y
C32 H32 0.9300 ?
C33 C34 1.386(3) y
C33 H33 0.9300 ?
C34 H34 0.9300 ?
C35 C37 1.532(3) y
C35 C36 1.534(3) y
C35 H35 0.9800 ?
C36 H36a 0.9600 ?
C36 H36b 0.9600 ?
C36 H36c 0.9600 ?
C37 H37a 0.9600 ?
C37 H37b 0.9600 ?
C37 H37c 0.9600 ?
C38 C46 1.392(2) y
C38 C39 1.410(2) y
C39 C43 1.397(3) y
C39 C40 1.525(2) y
C40 C42 1.532(2) y
C40 C41 1.534(3) y
C40 H40 0.9800 ?
C41 H41a 0.9600 ?
C41 H41b 0.9600 ?
C41 H41c 0.9600 ?
C42 H42a 0.9600 ?
C42 H42b 0.9600 ?
C42 H42c 0.9600 ?
C43 C44 1.384(3) y
C43 H43 0.9300 ?
C44 C45 1.391(3) y
C44 H44 0.9300 ?
C45 C46 1.389(3) y
C45 H45 0.9300 ?
C46 H46 0.9300 ?
