#------------------------------------------------------------------------------
#$Date: 2020-10-20 01:44:12 +0300 (Tue, 20 Oct 2020) $
#$Revision: 258465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/52/4135299.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_4135299
loop_
_publ_author_name
'Bakhoda, Abolghasem'
'Okoromoba, Otome E.'
'Greene, Christine'
'Raghibi Boroujeni, Mahdi'
'Bertke, Jeffery A.'
'Warren, Timothy H.'
_publ_section_title
;
 A Three Coordinate Copper(II) Alkynyl Complex in C-C Bond Formation: The
 Sesquicentennial of the Glaser Coupling.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c07137
_journal_year                    2020
_chemical_formula_moiety         '2(C37 H44 Cl2 Cu N2), C5 H12'
_chemical_formula_sum            'C79 H100 Cl4 Cu2 N4'
_chemical_formula_weight         1374.50
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.545(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.325(2)
_cell_length_b                   10.6380(8)
_cell_length_c                   23.8621(18)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.19
_cell_volume                     7443.7(9)
_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      101(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0968
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_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            52205
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.418
_diffrn_reflns_theta_min         2.084
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         13691
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0854
_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)+(0.0001P)²+54.4839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8746
_reflns_number_total             13691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c07137_si_003.cif
_cod_data_source_block           B18411_a
_cod_original_cell_volume        7443.6(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4135299
_shelx_shelxl_version_number     2018/3
_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   0.787
_shelx_estimated_absorpt_t_max   0.929
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.35883(3) 0.85496(8) 0.49420(3) 0.0229(2) Uani 1 1 d . . . . .
Cu2 Cu 0.11226(3) 0.49386(8) 0.81512(3) 0.02155(19) Uani 1 1 d . . . . .
Cl3 Cl 0.25598(6) 0.45715(18) 0.68163(7) 0.0380(5) Uani 1 1 d . . . . .
Cl4 Cl 0.22575(6) 0.84166(19) 0.82480(8) 0.0406(5) Uani 1 1 d . . . . .
N1 N 0.29517(17) 0.8869(5) 0.4844(2) 0.0203(12) Uani 1 1 d . . . . .
N2 N 0.37306(16) 0.8728(5) 0.4188(2) 0.0224(12) Uani 1 1 d . . . . .
N3 N 0.06699(16) 0.4946(5) 0.8693(2) 0.0224(12) Uani 1 1 d . . . . .
N4 N 0.07595(17) 0.4184(5) 0.7575(2) 0.0207(12) Uani 1 1 d . . . . .
C1 C 0.2755(2) 0.9148(6) 0.4351(3) 0.0214(14) Uani 1 1 d . . . . .
C2 C 0.2984(2) 0.9204(6) 0.3852(2) 0.0231(15) Uani 1 1 d . . . . .
H2 H 0.280855 0.940520 0.352777 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3448(2) 0.8995(6) 0.3772(3) 0.0249(15) Uani 1 1 d . . . . .
C4 C 0.2249(2) 0.9407(7) 0.4347(3) 0.0287(16) Uani 1 1 d . . . . .
H4A H 0.214577 0.957582 0.396269 0.043 Uiso 1 1 calc R U . . .
H4B H 0.218561 1.013892 0.458313 0.043 Uiso 1 1 calc R U . . .
H4C H 0.208676 0.867283 0.449348 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3639(2) 0.9076(7) 0.3184(2) 0.0303(17) Uani 1 1 d . . . . .
H5A H 0.339280 0.927968 0.291867 0.045 Uiso 1 1 calc R U . . .
H5B H 0.377489 0.826639 0.308203 0.045 Uiso 1 1 calc R U . . .
H5C H 0.387294 0.973315 0.317081 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2691(2) 0.8759(6) 0.5338(2) 0.0206(14) Uani 1 1 d . . . . .
C7 C 0.2657(2) 0.9782(6) 0.5701(2) 0.0207(14) Uani 1 1 d . . . . .
C8 C 0.2402(2) 0.9656(7) 0.6186(3) 0.0255(16) Uani 1 1 d . . . . .
H8 H 0.237651 1.034399 0.643785 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2183(2) 0.8527(7) 0.6304(3) 0.0262(15) Uani 1 1 d . . . . .
H9 H 0.200906 0.844698 0.663638 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2217(2) 0.7513(7) 0.5936(3) 0.0243(15) Uani 1 1 d . . . . .
H10 H 0.206631 0.674599 0.601954 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2470(2) 0.7616(7) 0.5451(3) 0.0249(15) Uani 1 1 d . . . . .
C12 C 0.2894(2) 1.1022(6) 0.5586(3) 0.0265(16) Uani 1 1 d . . . . .
H12 H 0.302514 1.096406 0.520167 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2564(3) 1.2136(7) 0.5584(3) 0.0401(19) Uani 1 1 d . . . . .
H13A H 0.232245 1.199172 0.530461 0.060 Uiso 1 1 calc R U . . .
H13B H 0.272949 1.290724 0.549102 0.060 Uiso 1 1 calc R U . . .
H13C H 0.242768 1.222336 0.595576 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3289(2) 1.1253(7) 0.5989(3) 0.0400(19) Uani 1 1 d . . . . .
H14A H 0.350010 1.053948 0.597623 0.060 Uiso 1 1 calc R U . . .
H14B H 0.317263 1.134775 0.636990 0.060 Uiso 1 1 calc R U . . .
H14C H 0.344976 1.202188 0.587969 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2527(2) 0.6496(6) 0.5062(3) 0.0290(16) Uani 1 1 d . . . . .
H15 H 0.258667 0.682906 0.467772 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2101(2) 0.5661(7) 0.5025(3) 0.0395(19) Uani 1 1 d . . . . .
H16A H 0.183434 0.618042 0.493448 0.059 Uiso 1 1 calc R U . . .
H16B H 0.205476 0.524017 0.538507 0.059 Uiso 1 1 calc R U . . .
H16C H 0.214222 0.502855 0.473086 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2942(2) 0.5692(7) 0.5240(3) 0.0322(17) Uani 1 1 d . . . . .
H17A H 0.299912 0.505120 0.495386 0.048 Uiso 1 1 calc R U . . .
H17B H 0.287959 0.528188 0.559871 0.048 Uiso 1 1 calc R U . . .
H17C H 0.321088 0.623292 0.527964 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4209(2) 0.8536(7) 0.4098(2) 0.0251(15) Uani 1 1 d . . . . .
C19 C 0.4379(2) 0.7307(8) 0.4061(3) 0.0338(18) Uani 1 1 d . . . . .
C20 C 0.4848(2) 0.7153(8) 0.3997(3) 0.0367(19) Uani 1 1 d . . . . .
H20 H 0.497176 0.633039 0.396684 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5132(2) 0.8171(9) 0.3975(3) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.545022 0.803963 0.392886 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4967(2) 0.9405(8) 0.4021(3) 0.0340(18) Uani 1 1 d . . . . .
H22 H 0.517043 1.009874 0.400897 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4500(2) 0.9599(7) 0.4082(3) 0.0295(17) Uani 1 1 d . . . . .
C24 C 0.4071(3) 0.6170(8) 0.4097(3) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.375440 0.647837 0.416487 0.049 Uiso 1 1 calc R U . . .
C25 C 0.4064(3) 0.5446(8) 0.3549(3) 0.050(2) Uani 1 1 d . . . . .
H25A H 0.398342 0.601637 0.324100 0.075 Uiso 1 1 calc R U . . .
H25B H 0.383840 0.476929 0.356935 0.075 Uiso 1 1 calc R U . . .
H25C H 0.436652 0.508599 0.348238 0.075 Uiso 1 1 calc R U . . .
C26 C 0.4204(3) 0.5326(8) 0.4585(3) 0.057(3) Uani 1 1 d . . . . .
H26A H 0.450109 0.493860 0.451122 0.086 Uiso 1 1 calc R U . . .
H26B H 0.397392 0.466699 0.462940 0.086 Uiso 1 1 calc R U . . .
H26C H 0.422407 0.582694 0.492877 0.086 Uiso 1 1 calc R U . . .
C27 C 0.4313(2) 1.0922(7) 0.4145(3) 0.0326(17) Uani 1 1 d . . . . .
H27 H 0.398687 1.091290 0.401775 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4564(3) 1.1884(8) 0.3797(3) 0.049(2) Uani 1 1 d . . . . .
H28A H 0.456267 1.161812 0.340401 0.073 Uiso 1 1 calc R U . . .
H28B H 0.487907 1.195537 0.393306 0.073 Uiso 1 1 calc R U . . .
H28C H 0.441188 1.270106 0.382929 0.073 Uiso 1 1 calc R U . . .
C29 C 0.4324(3) 1.1304(8) 0.4762(3) 0.048(2) Uani 1 1 d . . . . .
H29A H 0.463924 1.129529 0.490016 0.072 Uiso 1 1 calc R U . . .
H29B H 0.414112 1.071127 0.497976 0.072 Uiso 1 1 calc R U . . .
H29C H 0.419733 1.215248 0.480098 0.072 Uiso 1 1 calc R U . . .
C30 C 0.3841(2) 0.8092(7) 0.5644(3) 0.0271(16) Uani 1 1 d . . . . .
C31 C 0.4024(2) 0.7712(7) 0.6068(3) 0.0268(16) Uani 1 1 d D . . . .
Cl1 Cl 0.4057(4) 0.4794(11) 0.6084(4) 0.0352(19) Uani 0.52(2) 1 d D U P A 1
Cl2 Cl 0.4325(4) 0.9391(11) 0.6987(6) 0.035(2) Uani 0.52(2) 1 d D U P A 1
C32 C 0.4239(11) 0.7070(14) 0.6539(7) 0.024(2) Uani 0.52(2) 1 d D U P A 1
C33 C 0.4281(6) 0.5765(14) 0.6596(6) 0.029(3) Uani 0.52(2) 1 d D U P A 1
C34 C 0.4499(6) 0.5200(17) 0.7048(5) 0.029(3) Uani 0.52(2) 1 d D U P A 1
H34 H 0.452226 0.431141 0.707306 0.035 Uiso 0.52(2) 1 calc R U P A 1
C35 C 0.4684(5) 0.5969(19) 0.7465(6) 0.028(3) Uani 0.52(2) 1 d D U P A 1
H35 H 0.485221 0.560534 0.776536 0.034 Uiso 0.52(2) 1 calc R U P A 1
C36 C 0.4624(6) 0.7247(18) 0.7445(6) 0.028(3) Uani 0.52(2) 1 d D U P A 1
H36 H 0.472907 0.776139 0.774510 0.034 Uiso 0.52(2) 1 calc R U P A 1
C37 C 0.4410(7) 0.7780(15) 0.6986(6) 0.027(3) Uani 0.52(2) 1 d D U P A 1
Cl1B Cl 0.4211(5) 0.5023(12) 0.6112(5) 0.043(2) Uani 0.48(2) 1 d D U P A 2
Cl2B Cl 0.4213(4) 0.9700(11) 0.6991(6) 0.032(2) Uani 0.48(2) 1 d D U P A 2
C32B C 0.4257(11) 0.7337(15) 0.6577(8) 0.025(2) Uani 0.48(2) 1 d D U P A 2
C33B C 0.4375(7) 0.6074(15) 0.6629(6) 0.029(3) Uani 0.48(2) 1 d D U P A 2
C34B C 0.4624(6) 0.5632(18) 0.7086(6) 0.028(3) Uani 0.48(2) 1 d D U P A 2
H34B H 0.471165 0.477425 0.711126 0.034 Uiso 0.48(2) 1 calc R U P A 2
C35B C 0.4742(6) 0.649(2) 0.7506(6) 0.029(3) Uani 0.48(2) 1 d D U P A 2
H35B H 0.491516 0.620269 0.782037 0.035 Uiso 0.48(2) 1 calc R U P A 2
C36B C 0.4616(7) 0.773(2) 0.7479(6) 0.028(3) Uani 0.48(2) 1 d D U P A 2
H36B H 0.469774 0.829376 0.777072 0.034 Uiso 0.48(2) 1 calc R U P A 2
C37B C 0.4368(8) 0.8133(16) 0.7020(6) 0.026(2) Uani 0.48(2) 1 d D U P A 2
C38 C 0.0229(2) 0.4685(6) 0.8608(3) 0.0223(15) Uani 1 1 d . . . . .
C39 C 0.0070(2) 0.4260(7) 0.8102(3) 0.0294(17) Uani 1 1 d . . . . .
H39 H -0.025098 0.415219 0.807231 0.035 Uiso 1 1 calc R U . . .
C40 C 0.0317(2) 0.3963(7) 0.7621(3) 0.0290(16) Uani 1 1 d . . . . .
C41 C -0.0096(2) 0.4832(8) 0.9096(3) 0.0349(18) Uani 1 1 d . . . . .
H41A H -0.006321 0.567571 0.925617 0.052 Uiso 1 1 calc R U . . .
H41B H -0.002434 0.420221 0.938304 0.052 Uiso 1 1 calc R U . . .
H41C H -0.041036 0.471330 0.896279 0.052 Uiso 1 1 calc R U . . .
C42 C 0.0060(2) 0.3381(9) 0.7135(3) 0.043(2) Uani 1 1 d . . . . .
H42A H 0.005466 0.397090 0.681896 0.065 Uiso 1 1 calc R U . . .
H42B H -0.025274 0.319366 0.724783 0.065 Uiso 1 1 calc R U . . .
H42C H 0.021226 0.260262 0.702126 0.065 Uiso 1 1 calc R U . . .
C43 C 0.0852(2) 0.5192(6) 0.9244(2) 0.0217(15) Uani 1 1 d . . . . .
C44 C 0.1012(2) 0.4172(7) 0.9561(3) 0.0264(16) Uani 1 1 d D . . . .
C45 C 0.1209(2) 0.4419(7) 1.0081(3) 0.0288(16) Uani 1 1 d . . . . .
H45 H 0.131398 0.373926 1.030640 0.035 Uiso 1 1 calc R U . . .
C46 C 0.1254(2) 0.5624(7) 1.0276(3) 0.0298(17) Uani 1 1 d . . . . .
H46 H 0.139338 0.577441 1.063084 0.036 Uiso 1 1 calc R U . . .
C47 C 0.1100(2) 0.6614(7) 0.9959(3) 0.0273(16) Uani 1 1 d . . . . .
H47 H 0.113462 0.744475 1.009937 0.033 Uiso 1 1 calc R U . . .
C48 C 0.0894(2) 0.6438(7) 0.9442(3) 0.0259(15) Uani 1 1 d D . . . .
C49 C 0.0920(13) 0.2817(13) 0.9382(12) 0.038(5) Uani 0.48(5) 1 d D U P B 1
H49 H 0.075744 0.281728 0.901144 0.046 Uiso 0.48(5) 1 calc R U P B 1
C50 C 0.0624(11) 0.216(3) 0.9814(13) 0.038(5) Uani 0.48(5) 1 d D U P B 1
H50A H 0.033033 0.259607 0.983965 0.056 Uiso 0.48(5) 1 calc R U P B 1
H50B H 0.077837 0.218086 1.018012 0.056 Uiso 0.48(5) 1 calc R U P B 1
H50C H 0.057342 0.128737 0.970056 0.056 Uiso 0.48(5) 1 calc R U P B 1
C51 C 0.1383(13) 0.219(3) 0.9317(16) 0.042(6) Uani 0.48(5) 1 d D U P B 1
H51A H 0.133939 0.131358 0.919521 0.063 Uiso 0.48(5) 1 calc R U P B 1
H51B H 0.154585 0.219589 0.967793 0.063 Uiso 0.48(5) 1 calc R U P B 1
H51C H 0.156167 0.263967 0.903760 0.063 Uiso 0.48(5) 1 calc R U P B 1
C49B C 0.1025(11) 0.2833(12) 0.9331(11) 0.036(4) Uani 0.52(5) 1 d D U P B 2
H49B H 0.086425 0.287738 0.895990 0.043 Uiso 0.52(5) 1 calc R U P B 2
C50B C 0.0759(12) 0.187(3) 0.9669(14) 0.045(5) Uani 0.52(5) 1 d D U P B 2
H50D H 0.043292 0.207174 0.965009 0.068 Uiso 0.52(5) 1 calc R U P B 2
H50E H 0.086257 0.189332 1.006094 0.068 Uiso 0.52(5) 1 calc R U P B 2
H50F H 0.080979 0.102960 0.951506 0.068 Uiso 0.52(5) 1 calc R U P B 2
C51B C 0.1505(11) 0.237(3) 0.9199(15) 0.044(5) Uani 0.52(5) 1 d D U P B 2
H51D H 0.148792 0.151611 0.904435 0.066 Uiso 0.52(5) 1 calc R U P B 2
H51E H 0.169002 0.236189 0.954263 0.066 Uiso 0.52(5) 1 calc R U P B 2
H51F H 0.164484 0.293050 0.892368 0.066 Uiso 0.52(5) 1 calc R U P B 2
C52 C 0.0764(9) 0.7541(15) 0.9069(8) 0.031(3) Uani 0.59(5) 1 d D U P C 1
H52 H 0.053959 0.723306 0.878269 0.037 Uiso 0.59(5) 1 calc R U P C 1
C53 C 0.1169(10) 0.807(2) 0.8762(10) 0.035(4) Uani 0.59(5) 1 d D U P C 1
H53A H 0.131603 0.740404 0.854609 0.052 Uiso 0.59(5) 1 calc R U P C 1
H53B H 0.138806 0.842172 0.903284 0.052 Uiso 0.59(5) 1 calc R U P C 1
H53C H 0.106622 0.873897 0.850625 0.052 Uiso 0.59(5) 1 calc R U P C 1
C54 C 0.0529(11) 0.854(2) 0.9421(9) 0.041(5) Uani 0.59(5) 1 d D U P C 1
H54A H 0.040146 0.919365 0.917445 0.062 Uiso 0.59(5) 1 calc R U P C 1
H54B H 0.075202 0.892686 0.967861 0.062 Uiso 0.59(5) 1 calc R U P C 1
H54C H 0.028391 0.815761 0.963739 0.062 Uiso 0.59(5) 1 calc R U P C 1
C52B C 0.0694(12) 0.753(2) 0.9114(11) 0.029(4) Uani 0.41(5) 1 d D U P C 2
H52B H 0.052692 0.715163 0.878788 0.035 Uiso 0.41(5) 1 calc R U P C 2
C53B C 0.1066(12) 0.833(4) 0.8867(16) 0.037(5) Uani 0.41(5) 1 d D U P C 2
H53D H 0.125334 0.781743 0.861802 0.056 Uiso 0.41(5) 1 calc R U P C 2
H53E H 0.125787 0.867184 0.917003 0.056 Uiso 0.41(5) 1 calc R U P C 2
H53F H 0.092973 0.902549 0.865403 0.056 Uiso 0.41(5) 1 calc R U P C 2
C54B C 0.0342(13) 0.831(3) 0.9430(12) 0.039(5) Uani 0.41(5) 1 d D U P C 2
H54D H 0.023483 0.900092 0.919057 0.059 Uiso 0.41(5) 1 calc R U P C 2
H54E H 0.048197 0.865462 0.977114 0.059 Uiso 0.41(5) 1 calc R U P C 2
H54F H 0.008323 0.777506 0.952999 0.059 Uiso 0.41(5) 1 calc R U P C 2
C55 C 0.0994(2) 0.3934(6) 0.7059(2) 0.0185(14) Uani 1 1 d . . . . .
C56 C 0.0973(2) 0.4838(6) 0.6633(2) 0.0238(15) Uani 1 1 d . . . . .
C57 C 0.1214(2) 0.4581(7) 0.6143(3) 0.0280(16) Uani 1 1 d . . . . .
H57 H 0.120293 0.516721 0.584302 0.034 Uiso 1 1 calc R U . . .
C58 C 0.1469(2) 0.3492(7) 0.6084(3) 0.0283(16) Uani 1 1 d . . . . .
H58 H 0.163277 0.334651 0.574816 0.034 Uiso 1 1 calc R U . . .
C59 C 0.1487(2) 0.2620(7) 0.6511(3) 0.0295(16) Uani 1 1 d . . . . .
H59 H 0.165884 0.187024 0.646672 0.035 Uiso 1 1 calc R U . . .
C60 C 0.1252(2) 0.2833(6) 0.7011(3) 0.0258(15) Uani 1 1 d D . . . .
C61 C 0.0720(2) 0.6072(6) 0.6691(3) 0.0272(16) Uani 1 1 d . . . . .
H61 H 0.054256 0.604472 0.704607 0.033 Uiso 1 1 calc R U . . .
C62 C 0.1064(2) 0.7150(7) 0.6734(3) 0.0334(17) Uani 1 1 d . . . . .
H62A H 0.124255 0.719104 0.638990 0.050 Uiso 1 1 calc R U . . .
H62B H 0.126870 0.700470 0.705493 0.050 Uiso 1 1 calc R U . . .
H62C H 0.090071 0.794451 0.678652 0.050 Uiso 1 1 calc R U . . .
C63 C 0.0385(2) 0.6303(7) 0.6203(3) 0.0407(19) Uani 1 1 d . . . . .
H63A H 0.055611 0.643169 0.585651 0.061 Uiso 1 1 calc R U . . .
H63B H 0.020215 0.705213 0.628142 0.061 Uiso 1 1 calc R U . . .
H63C H 0.018408 0.557360 0.615948 0.061 Uiso 1 1 calc R U . . .
C64 C 0.1303(4) 0.1891(10) 0.7484(4) 0.036(2) Uani 0.84(2) 1 d D U P D 1
H64 H 0.110934 0.217066 0.780333 0.043 Uiso 0.84(2) 1 calc R U P D 1
C65 C 0.1141(4) 0.0577(10) 0.7294(5) 0.047(3) Uani 0.84(2) 1 d D U P D 1
H65A H 0.129563 0.034303 0.694732 0.070 Uiso 0.84(2) 1 calc R U P D 1
H65B H 0.081045 0.059333 0.722775 0.070 Uiso 0.84(2) 1 calc R U P D 1
H65C H 0.121271 -0.004065 0.758677 0.070 Uiso 0.84(2) 1 calc R U P D 1
C66 C 0.1794(3) 0.1809(12) 0.7689(5) 0.039(3) Uani 0.84(2) 1 d D U P D 1
H66A H 0.197925 0.139249 0.740482 0.058 Uiso 0.84(2) 1 calc R U P D 1
H66B H 0.180680 0.132492 0.803839 0.058 Uiso 0.84(2) 1 calc R U P D 1
H66C H 0.191200 0.265806 0.775706 0.058 Uiso 0.84(2) 1 calc R U P D 1
C64B C 0.1289(19) 0.193(4) 0.7501(18) 0.039(4) Uani 0.16(2) 1 d D U P D 2
H64B H 0.123092 0.246593 0.783797 0.046 Uiso 0.16(2) 1 calc R U P D 2
C65B C 0.0914(19) 0.091(6) 0.752(3) 0.045(7) Uani 0.16(2) 1 d D U P D 2
H65D H 0.099270 0.022475 0.726714 0.067 Uiso 0.16(2) 1 calc R U P D 2
H65E H 0.062157 0.127973 0.740627 0.067 Uiso 0.16(2) 1 calc R U P D 2
H65F H 0.089069 0.058764 0.790461 0.067 Uiso 0.16(2) 1 calc R U P D 2
C66B C 0.1751(18) 0.134(7) 0.762(3) 0.040(7) Uani 0.16(2) 1 d D U P D 2
H66D H 0.199170 0.194744 0.753041 0.059 Uiso 0.16(2) 1 calc R U P D 2
H66E H 0.178680 0.059166 0.738289 0.059 Uiso 0.16(2) 1 calc R U P D 2
H66F H 0.177292 0.110260 0.801329 0.059 Uiso 0.16(2) 1 calc R U P D 2
C67 C 0.1702(2) 0.5421(7) 0.7905(3) 0.0269(16) Uani 1 1 d . . . . .
C68 C 0.2046(2) 0.5905(7) 0.7721(3) 0.0246(15) Uani 1 1 d . . . . .
C69 C 0.2432(2) 0.6551(7) 0.7507(3) 0.0257(15) Uani 1 1 d . . . . .
C70 C 0.2697(2) 0.6045(6) 0.7073(3) 0.0263(16) Uani 1 1 d . . . . .
C71 C 0.3058(2) 0.6707(7) 0.6840(3) 0.0308(17) Uani 1 1 d . . . . .
H71 H 0.323098 0.635101 0.654511 0.037 Uiso 1 1 calc R U . . .
C72 C 0.3159(2) 0.7883(7) 0.7043(3) 0.0306(17) Uani 1 1 d . . . . .
H72 H 0.340159 0.834530 0.687998 0.037 Uiso 1 1 calc R U . . .
C73 C 0.2919(2) 0.8406(7) 0.7476(3) 0.0326(17) Uani 1 1 d . . . . .
H73 H 0.299563 0.921646 0.761576 0.039 Uiso 1 1 calc R U . . .
C74 C 0.2564(2) 0.7726(7) 0.7704(3) 0.0304(17) Uani 1 1 d . . . . .
C75 C 0.3758(3) 0.2734(9) 0.7316(3) 0.058(3) Uani 1 1 d . . . . .
H75A H 0.384763 0.230861 0.697033 0.087 Uiso 1 1 calc R U . . .
H75B H 0.402370 0.281771 0.756522 0.087 Uiso 1 1 calc R U . . .
H75C H 0.363768 0.357075 0.722597 0.087 Uiso 1 1 calc R U . . .
C76 C 0.3397(3) 0.1979(9) 0.7603(3) 0.047(2) Uani 1 1 d . . . . .
H76A H 0.350597 0.110336 0.764500 0.056 Uiso 1 1 calc R U . . .
H76B H 0.312054 0.196184 0.736132 0.056 Uiso 1 1 calc R U . . .
C77 C 0.3268(3) 0.2485(8) 0.8180(3) 0.047(2) Uani 1 1 d . . . . .
H77A H 0.354800 0.256520 0.841155 0.057 Uiso 1 1 calc R U . . .
H77B H 0.313650 0.333691 0.813383 0.057 Uiso 1 1 calc R U . . .
C78 C 0.2929(3) 0.1672(9) 0.8491(3) 0.049(2) Uani 1 1 d . . . . .
H78A H 0.264660 0.158751 0.826246 0.059 Uiso 1 1 calc R U . . .
H78B H 0.305907 0.082151 0.854469 0.059 Uiso 1 1 calc R U . . .
C79 C 0.2813(4) 0.2225(10) 0.9052(4) 0.079(3) Uani 1 1 d . . . . .
H79A H 0.268030 0.306252 0.899930 0.119 Uiso 1 1 calc R U . . .
H79B H 0.309101 0.229221 0.928181 0.119 Uiso 1 1 calc R U . . .
H79C H 0.259313 0.168101 0.924115 0.119 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'
Cl Cl 0.1484 0.1585 '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'
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 0.1430
-1.00 0.00 2.00 0.0390
-2.00 0.00 -1.00 0.0490
-1.00 1.00 -1.00 0.1400
-2.00 -1.00 -1.00 0.0940
-1.00 -1.00 -3.00 0.0820
2.00 0.00 -3.00 0.0410
1.00 0.00 1.00 0.0250
1.00 0.00 2.00 0.0110
1.00 0.00 -4.00 0.0510
1.00 1.00 -4.00 0.0880
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
N2 Cu1 C30 142.6(2) . . ?
N2 Cu1 N1 95.3(2) . . ?
C30 Cu1 N1 121.9(2) . . ?
N3 Cu2 C67 150.6(3) . . ?
N3 Cu2 N4 96.1(2) . . ?
C67 Cu2 N4 113.0(2) . . ?
C1 N1 C6 121.2(5) . . ?
C1 N1 Cu1 124.0(4) . . ?
C6 N1 Cu1 114.8(4) . . ?
C3 N2 C18 121.8(5) . . ?
C3 N2 Cu1 127.2(4) . . ?
C18 N2 Cu1 111.0(4) . . ?
C38 N3 C43 121.7(5) . . ?
C38 N3 Cu2 126.1(4) . . ?
C43 N3 Cu2 112.0(4) . . ?
C40 N4 C55 121.0(5) . . ?
C40 N4 Cu2 123.7(4) . . ?
C55 N4 Cu2 115.2(4) . . ?
N1 C1 C2 124.0(6) . . ?
N1 C1 C4 117.4(5) . . ?
C2 C1 C4 118.5(5) . . ?
C1 C2 C3 126.8(6) . . ?
C1 C2 H2 116.6 . . ?
C3 C2 H2 116.6 . . ?
N2 C3 C2 122.7(6) . . ?
N2 C3 C5 118.3(6) . . ?
C2 C3 C5 119.1(5) . . ?
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 121.3(6) . . ?
C7 C6 N1 119.7(6) . . ?
C11 C6 N1 119.0(6) . . ?
C8 C7 C6 119.0(6) . . ?
C8 C7 C12 119.0(6) . . ?
C6 C7 C12 122.0(5) . . ?
C7 C8 C9 120.3(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 120.2(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 118.7(6) . . ?
C10 C11 C15 120.7(6) . . ?
C6 C11 C15 120.6(6) . . ?
C14 C12 C7 112.1(6) . . ?
C14 C12 C13 110.8(6) . . ?
C7 C12 C13 112.5(6) . . ?
C14 C12 H12 107.0 . . ?
C7 C12 H12 107.0 . . ?
C13 C12 H12 107.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 113.3(6) . . ?
C11 C15 C17 110.9(5) . . ?
C16 C15 C17 109.5(6) . . ?
C11 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.8(6) . . ?
C19 C18 N2 119.4(6) . . ?
C23 C18 N2 118.7(6) . . ?
C20 C19 C18 117.9(7) . . ?
C20 C19 C24 120.1(7) . . ?
C18 C19 C24 122.0(6) . . ?
C21 C20 C19 120.8(8) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 121.7(7) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 119.2(7) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C18 118.5(7) . . ?
C22 C23 C27 120.4(7) . . ?
C18 C23 C27 121.1(6) . . ?
C19 C24 C25 111.2(6) . . ?
C19 C24 C26 111.5(7) . . ?
C25 C24 C26 111.2(7) . . ?
C19 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
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 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C23 113.2(6) . . ?
C28 C27 C29 110.0(6) . . ?
C23 C27 C29 109.8(6) . . ?
C28 C27 H27 107.9 . . ?
C23 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
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 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Cu1 174.0(6) . . ?
C30 C31 C32B 176.3(12) . . ?
C30 C31 C32 171.3(9) . . ?
C37 C32 C33 115.6(8) . . ?
C37 C32 C31 119.1(10) . . ?
C33 C32 C31 125.3(10) . . ?
C34 C33 C32 123.0(10) . . ?
C34 C33 Cl1 117.5(9) . . ?
C32 C33 Cl1 119.5(8) . . ?
C33 C34 C35 118.3(11) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C36 C35 C34 120.6(10) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.4(11) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C32 122.8(11) . . ?
C36 C37 Cl2 118.0(9) . . ?
C32 C37 Cl2 119.1(8) . . ?
C37B C32B C33B 117.5(9) . . ?
C37B C32B C31 125.2(10) . . ?
C33B C32B C31 117.3(10) . . ?
C34B C33B C32B 121.7(10) . . ?
C34B C33B Cl1B 118.9(10) . . ?
C32B C33B Cl1B 119.4(8) . . ?
C33B C34B C35B 118.0(12) . . ?
C33B C34B H34B 121.0 . . ?
C35B C34B H34B 121.0 . . ?
C36B C35B C34B 121.8(10) . . ?
C36B C35B H35B 119.1 . . ?
C34B C35B H35B 119.1 . . ?
C35B C36B C37B 118.7(11) . . ?
C35B C36B H36B 120.7 . . ?
C37B C36B H36B 120.7 . . ?
C36B C37B C32B 122.1(11) . . ?
C36B C37B Cl2B 118.1(10) . . ?
C32B C37B Cl2B 119.7(8) . . ?
N3 C38 C39 121.5(6) . . ?
N3 C38 C41 118.4(6) . . ?
C39 C38 C41 120.0(6) . . ?
C38 C39 C40 128.6(6) . . ?
C38 C39 H39 115.7 . . ?
C40 C39 H39 115.7 . . ?
N4 C40 C39 123.0(6) . . ?
N4 C40 C42 119.4(6) . . ?
C39 C40 C42 117.6(6) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 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 C48 121.3(6) . . ?
C44 C43 N3 118.1(6) . . ?
C48 C43 N3 120.5(6) . . ?
C45 C44 C43 118.0(6) . . ?
C45 C44 C49 120.0(13) . . ?
C43 C44 C49 121.6(13) . . ?
C45 C44 C49B 119.1(13) . . ?
C43 C44 C49B 122.6(12) . . ?
C46 C45 C44 121.2(6) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 120.1(6) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 121.8(7) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C43 117.6(6) . . ?
C47 C48 C52B 121.4(14) . . ?
C43 C48 C52B 121.0(13) . . ?
C47 C48 C52 121.6(10) . . ?
C43 C48 C52 120.5(10) . . ?
C50 C49 C51 112.3(12) . . ?
C50 C49 C44 110.0(18) . . ?
C51 C49 C44 107(2) . . ?
C50 C49 H49 109.2 . . ?
C51 C49 H49 109.2 . . ?
C44 C49 H49 109.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50B C49B C44 114.9(18) . . ?
C50B C49B C51B 111.7(11) . . ?
C44 C49B C51B 114(2) . . ?
C50B C49B H49B 105.1 . . ?
C44 C49B H49B 105.1 . . ?
C51B C49B H49B 105.1 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49B C51B H51D 109.5 . . ?
C49B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C49B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C53 C52 C48 112.4(16) . . ?
C53 C52 C54 111.5(10) . . ?
C48 C52 C54 109.2(15) . . ?
C53 C52 H52 107.9 . . ?
C48 C52 H52 107.9 . . ?
C54 C52 H52 107.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53B C52B C48 111(2) . . ?
C53B C52B C54B 112.4(13) . . ?
C48 C52B C54B 115(2) . . ?
C53B C52B H52B 106.0 . . ?
C48 C52B H52B 106.0 . . ?
C54B C52B H52B 106.0 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52B C54B H54D 109.5 . . ?
C52B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C60 C55 C56 122.4(6) . . ?
C60 C55 N4 119.1(5) . . ?
C56 C55 N4 118.4(6) . . ?
C57 C56 C55 117.0(6) . . ?
C57 C56 C61 119.8(6) . . ?
C55 C56 C61 123.2(5) . . ?
C58 C57 C56 121.7(6) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C59 C58 C57 120.2(6) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 120.4(6) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 118.4(6) . . ?
C55 C60 C64B 120(3) . . ?
C59 C60 C64B 121(3) . . ?
C55 C60 C64 122.9(7) . . ?
C59 C60 C64 118.7(8) . . ?
C56 C61 C62 109.5(5) . . ?
C56 C61 C63 112.3(6) . . ?
C62 C61 C63 110.3(6) . . ?
C56 C61 H61 108.2 . . ?
C62 C61 H61 108.2 . . ?
C63 C61 H61 108.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 C66 111.4(9) . . ?
C60 C64 C65 110.6(8) . . ?
C66 C64 C65 109.4(9) . . ?
C60 C64 H64 108.5 . . ?
C66 C64 H64 108.5 . . ?
C65 C64 H64 108.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C60 C64B C66B 117(5) . . ?
C60 C64B C65B 115(4) . . ?
C66B C64B C65B 109.8(16) . . ?
C60 C64B H64B 104.3 . . ?
C66B C64B H64B 104.3 . . ?
C65B C64B H64B 104.3 . . ?
C64B C65B H65D 109.5 . . ?
C64B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C64B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C64B C66B H66D 109.5 . . ?
C64B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C64B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C68 C67 Cu2 170.0(6) . . ?
C67 C68 C69 176.1(8) . . ?
C74 C69 C70 116.0(6) . . ?
C74 C69 C68 122.2(6) . . ?
C70 C69 C68 121.8(6) . . ?
C71 C70 C69 121.9(6) . . ?
C71 C70 Cl3 119.5(6) . . ?
C69 C70 Cl3 118.6(5) . . ?
C72 C71 C70 118.9(7) . . ?
C72 C71 H71 120.6 . . ?
C70 C71 H71 120.6 . . ?
C71 C72 C73 121.6(7) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 H72 119.2 . . ?
C72 C73 C74 118.5(7) . . ?
C72 C73 H73 120.8 . . ?
C74 C73 H73 120.8 . . ?
C73 C74 C69 123.0(6) . . ?
C73 C74 Cl4 117.8(6) . . ?
C69 C74 Cl4 119.1(5) . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C75 C76 C77 113.8(7) . . ?
C75 C76 H76A 108.8 . . ?
C77 C76 H76A 108.8 . . ?
C75 C76 H76B 108.8 . . ?
C77 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
C78 C77 C76 114.1(7) . . ?
C78 C77 H77A 108.7 . . ?
C76 C77 H77A 108.7 . . ?
C78 C77 H77B 108.7 . . ?
C76 C77 H77B 108.7 . . ?
H77A C77 H77B 107.6 . . ?
C79 C78 C77 111.5(7) . . ?
C79 C78 H78A 109.3 . . ?
C77 C78 H78A 109.3 . . ?
C79 C78 H78B 109.3 . . ?
C77 C78 H78B 109.3 . . ?
H78A C78 H78B 108.0 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 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 N2 1.861(5) . ?
Cu1 C30 1.889(6) . ?
Cu1 N1 1.910(5) . ?
Cu2 N3 1.862(5) . ?
Cu2 C67 1.876(7) . ?
Cu2 N4 1.909(5) . ?
Cl3 C70 1.730(7) . ?
Cl4 C74 1.747(7) . ?
N1 C1 1.340(7) . ?
N1 C6 1.415(7) . ?
N2 C3 1.317(7) . ?
N2 C18 1.435(8) . ?
N3 C38 1.337(7) . ?
N3 C43 1.439(7) . ?
N4 C40 1.324(8) . ?
N4 C55 1.440(7) . ?
C1 C2 1.374(8) . ?
C1 C4 1.508(8) . ?
C2 C3 1.393(9) . ?
C2 H2 0.9500 . ?
C3 C5 1.519(8) . ?
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 1.395(9) . ?
C6 C11 1.405(9) . ?
C7 C8 1.390(8) . ?
C7 C12 1.518(9) . ?
C8 C9 1.392(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(9) . ?
C10 H10 0.9500 . ?
C11 C15 1.520(9) . ?
C12 C14 1.518(9) . ?
C12 C13 1.531(9) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.533(9) . ?
C15 C17 1.545(9) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.403(10) . ?
C18 C23 1.418(10) . ?
C19 C20 1.396(9) . ?
C19 C24 1.512(11) . ?
C20 C21 1.368(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(9) . ?
C22 H22 0.9500 . ?
C23 C27 1.518(10) . ?
C24 C25 1.517(10) . ?
C24 C26 1.519(11) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.514(10) . ?
C27 C29 1.526(9) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.211(9) . ?
C31 C32B 1.442(10) . ?
C31 C32 1.454(10) . ?
Cl1 C33 1.726(11) . ?
Cl2 C37 1.732(12) . ?
C32 C37 1.396(12) . ?
C32 C33 1.400(13) . ?
C33 C34 1.386(11) . ?
C34 C35 1.393(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(11) . ?
C36 H36 0.9500 . ?
Cl1B C33B 1.731(11) . ?
Cl2B C37B 1.729(12) . ?
C32B C37B 1.392(12) . ?
C32B C33B 1.394(13) . ?
C33B C34B 1.387(11) . ?
C34B C35B 1.396(15) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.370(15) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.379(12) . ?
C36B H36B 0.9500 . ?
C38 C39 1.368(9) . ?
C38 C41 1.519(8) . ?
C39 C40 1.399(9) . ?
C39 H39 0.9500 . ?
C40 C42 1.510(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.401(9) . ?
C43 C48 1.412(10) . ?
C44 C45 1.391(9) . ?
C44 C49 1.526(12) . ?
C44 C49B 1.526(12) . ?
C45 C46 1.370(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.371(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(9) . ?
C47 H47 0.9500 . ?
C48 C52B 1.518(12) . ?
C48 C52 1.519(11) . ?
C49 C50 1.523(14) . ?
C49 C51 1.524(14) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C49B C50B 1.524(14) . ?
C49B C51B 1.527(14) . ?
C49B H49B 1.0000 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52 C53 1.511(12) . ?
C52 C54 1.528(13) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52B C53B 1.509(13) . ?
C52B C54B 1.527(13) . ?
C52B H52B 1.0000 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55 C60 1.399(9) . ?
C55 C56 1.400(9) . ?
C56 C57 1.399(9) . ?
C56 C61 1.514(9) . ?
C57 C58 1.387(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.402(9) . ?
C59 H59 0.9500 . ?
C60 C64B 1.516(13) . ?
C60 C64 1.516(9) . ?
C61 C62 1.529(9) . ?
C61 C63 1.536(9) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C66 1.517(11) . ?
C64 C65 1.544(13) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C64B C66B 1.516(14) . ?
C64B C65B 1.544(15) . ?
C64B H64B 1.0000 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67 C68 1.216(9) . ?
C68 C69 1.424(9) . ?
C69 C74 1.390(10) . ?
C69 C70 1.408(9) . ?
C70 C71 1.391(9) . ?
C71 C72 1.373(10) . ?
C71 H71 0.9500 . ?
C72 C73 1.374(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.385(9) . ?
C73 H73 0.9500 . ?
C75 C76 1.499(11) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.530(10) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.516(11) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.505(11) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 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
C30 Cu1 N2 C3 174.2(6) . . . . ?
N1 Cu1 N2 C3 0.3(6) . . . . ?
C30 Cu1 N2 C18 -5.9(7) . . . . ?
N1 Cu1 N2 C18 -179.8(5) . . . . ?
C67 Cu2 N3 C38 160.7(6) . . . . ?
N4 Cu2 N3 C38 -9.9(6) . . . . ?
C67 Cu2 N3 C43 -23.2(8) . . . . ?
N4 Cu2 N3 C43 166.2(4) . . . . ?
C6 N1 C1 C2 -176.5(6) . . . . ?
Cu1 N1 C1 C2 2.0(9) . . . . ?
C6 N1 C1 C4 3.1(9) . . . . ?
Cu1 N1 C1 C4 -178.5(4) . . . . ?
N1 C1 C2 C3 -0.5(11) . . . . ?
C4 C1 C2 C3 -180.0(7) . . . . ?
C18 N2 C3 C2 -179.0(6) . . . . ?
Cu1 N2 C3 C2 0.9(10) . . . . ?
C18 N2 C3 C5 1.1(10) . . . . ?
Cu1 N2 C3 C5 -179.1(5) . . . . ?
C1 C2 C3 N2 -1.1(11) . . . . ?
C1 C2 C3 C5 178.9(7) . . . . ?
C1 N1 C6 C7 -96.4(7) . . . . ?
Cu1 N1 C6 C7 85.0(6) . . . . ?
C1 N1 C6 C11 83.4(8) . . . . ?
Cu1 N1 C6 C11 -95.2(6) . . . . ?
C11 C6 C7 C8 0.5(9) . . . . ?
N1 C6 C7 C8 -179.6(5) . . . . ?
C11 C6 C7 C12 179.8(6) . . . . ?
N1 C6 C7 C12 -0.3(9) . . . . ?
C6 C7 C8 C9 -0.3(9) . . . . ?
C12 C7 C8 C9 -179.5(6) . . . . ?
C7 C8 C9 C10 -0.1(9) . . . . ?
C8 C9 C10 C11 0.1(9) . . . . ?
C9 C10 C11 C6 0.1(9) . . . . ?
C9 C10 C11 C15 177.2(6) . . . . ?
C7 C6 C11 C10 -0.5(9) . . . . ?
N1 C6 C11 C10 179.7(5) . . . . ?
C7 C6 C11 C15 -177.6(6) . . . . ?
N1 C6 C11 C15 2.6(9) . . . . ?
C8 C7 C12 C14 69.8(8) . . . . ?
C6 C7 C12 C14 -109.5(7) . . . . ?
C8 C7 C12 C13 -55.8(8) . . . . ?
C6 C7 C12 C13 124.9(7) . . . . ?
C10 C11 C15 C16 35.7(9) . . . . ?
C6 C11 C15 C16 -147.3(6) . . . . ?
C10 C11 C15 C17 -88.0(7) . . . . ?
C6 C11 C15 C17 89.1(7) . . . . ?
C3 N2 C18 C19 -99.1(8) . . . . ?
Cu1 N2 C18 C19 81.0(6) . . . . ?
C3 N2 C18 C23 84.6(8) . . . . ?
Cu1 N2 C18 C23 -95.3(6) . . . . ?
C23 C18 C19 C20 -1.3(9) . . . . ?
N2 C18 C19 C20 -177.5(5) . . . . ?
C23 C18 C19 C24 178.0(6) . . . . ?
N2 C18 C19 C24 1.8(9) . . . . ?
C18 C19 C20 C21 0.6(10) . . . . ?
C24 C19 C20 C21 -178.7(6) . . . . ?
C19 C20 C21 C22 0.4(10) . . . . ?
C20 C21 C22 C23 -0.7(10) . . . . ?
C21 C22 C23 C18 0.0(9) . . . . ?
C21 C22 C23 C27 178.6(6) . . . . ?
C19 C18 C23 C22 1.0(9) . . . . ?
N2 C18 C23 C22 177.1(5) . . . . ?
C19 C18 C23 C27 -177.6(6) . . . . ?
N2 C18 C23 C27 -1.4(8) . . . . ?
C20 C19 C24 C25 -65.8(9) . . . . ?
C18 C19 C24 C25 115.0(7) . . . . ?
C20 C19 C24 C26 59.0(8) . . . . ?
C18 C19 C24 C26 -120.3(7) . . . . ?
C22 C23 C27 C28 36.2(9) . . . . ?
C18 C23 C27 C28 -145.2(6) . . . . ?
C22 C23 C27 C29 -87.1(8) . . . . ?
C18 C23 C27 C29 91.4(7) . . . . ?
C37 C32 C33 C34 -3(3) . . . . ?
C31 C32 C33 C34 178(2) . . . . ?
C37 C32 C33 Cl1 177.0(19) . . . . ?
C31 C32 C33 Cl1 -1(4) . . . . ?
C32 C33 C34 C35 0(3) . . . . ?
Cl1 C33 C34 C35 179.8(12) . . . . ?
C33 C34 C35 C36 4(2) . . . . ?
C34 C35 C36 C37 -5(3) . . . . ?
C35 C36 C37 C32 2(3) . . . . ?
C35 C36 C37 Cl2 178.0(16) . . . . ?
C33 C32 C37 C36 2(4) . . . . ?
C31 C32 C37 C36 -179(2) . . . . ?
C33 C32 C37 Cl2 -174(2) . . . . ?
C31 C32 C37 Cl2 5(3) . . . . ?
C37B C32B C33B C34B -5(4) . . . . ?
C31 C32B C33B C34B 176(2) . . . . ?
C37B C32B C33B Cl1B 176(2) . . . . ?
C31 C32B C33B Cl1B -4(3) . . . . ?
C32B C33B C34B C35B 2(3) . . . . ?
Cl1B C33B C34B C35B -178.2(13) . . . . ?
C33B C34B C35B C36B 1(3) . . . . ?
C34B C35B C36B C37B 0(3) . . . . ?
C35B C36B C37B C32B -2(3) . . . . ?
C35B C36B C37B Cl2B -179.7(17) . . . . ?
C33B C32B C37B C36B 5(4) . . . . ?
C31 C32B C37B C36B -176(2) . . . . ?
C33B C32B C37B Cl2B -178(2) . . . . ?
C31 C32B C37B Cl2B 1(4) . . . . ?
C43 N3 C38 C39 -169.6(6) . . . . ?
Cu2 N3 C38 C39 6.2(10) . . . . ?
C43 N3 C38 C41 8.6(9) . . . . ?
Cu2 N3 C38 C41 -175.7(5) . . . . ?
N3 C38 C39 C40 4.0(12) . . . . ?
C41 C38 C39 C40 -174.1(7) . . . . ?
C55 N4 C40 C39 -176.1(6) . . . . ?
Cu2 N4 C40 C39 -0.2(10) . . . . ?
C55 N4 C40 C42 3.0(10) . . . . ?
Cu2 N4 C40 C42 178.9(5) . . . . ?
C38 C39 C40 N4 -7.2(12) . . . . ?
C38 C39 C40 C42 173.8(7) . . . . ?
C38 N3 C43 C44 89.4(8) . . . . ?
Cu2 N3 C43 C44 -86.9(6) . . . . ?
C38 N3 C43 C48 -94.8(8) . . . . ?
Cu2 N3 C43 C48 88.9(6) . . . . ?
C48 C43 C44 C45 0.9(9) . . . . ?
N3 C43 C44 C45 176.7(6) . . . . ?
C48 C43 C44 C49 173.0(17) . . . . ?
N3 C43 C44 C49 -11.2(18) . . . . ?
C48 C43 C44 C49B -172.2(15) . . . . ?
N3 C43 C44 C49B 3.6(16) . . . . ?
C43 C44 C45 C46 -1.3(10) . . . . ?
C49 C44 C45 C46 -173.5(17) . . . . ?
C49B C44 C45 C46 172.1(14) . . . . ?
C44 C45 C46 C47 0.8(10) . . . . ?
C45 C46 C47 C48 0.2(10) . . . . ?
C46 C47 C48 C43 -0.6(10) . . . . ?
C46 C47 C48 C52B 175.6(17) . . . . ?
C46 C47 C48 C52 -174.1(13) . . . . ?
C44 C43 C48 C47 0.0(9) . . . . ?
N3 C43 C48 C47 -175.7(5) . . . . ?
C44 C43 C48 C52B -176.2(16) . . . . ?
N3 C43 C48 C52B 8.1(18) . . . . ?
C44 C43 C48 C52 173.5(13) . . . . ?
N3 C43 C48 C52 -2.2(15) . . . . ?
C45 C44 C49 C50 56(2) . . . . ?
C43 C44 C49 C50 -115.9(15) . . . . ?
C45 C44 C49 C51 -66.2(19) . . . . ?
C43 C44 C49 C51 121.8(16) . . . . ?
C45 C44 C49B C50B 65(2) . . . . ?
C43 C44 C49B C50B -122.3(14) . . . . ?
C45 C44 C49B C51B -65.9(18) . . . . ?
C43 C44 C49B C51B 107.1(18) . . . . ?
C47 C48 C52 C53 78.7(17) . . . . ?
C43 C48 C52 C53 -94.6(17) . . . . ?
C47 C48 C52 C54 -46(2) . . . . ?
C43 C48 C52 C54 141.2(14) . . . . ?
C47 C48 C52B C53B 74(2) . . . . ?
C43 C48 C52B C53B -110(2) . . . . ?
C47 C48 C52B C54B -55(3) . . . . ?
C43 C48 C52B C54B 121(2) . . . . ?
C40 N4 C55 C60 -100.6(7) . . . . ?
Cu2 N4 C55 C60 83.2(6) . . . . ?
C40 N4 C55 C56 82.4(8) . . . . ?
Cu2 N4 C55 C56 -93.8(6) . . . . ?
C60 C55 C56 C57 1.6(9) . . . . ?
N4 C55 C56 C57 178.4(5) . . . . ?
C60 C55 C56 C61 -176.1(6) . . . . ?
N4 C55 C56 C61 0.8(9) . . . . ?
C55 C56 C57 C58 -1.1(9) . . . . ?
C61 C56 C57 C58 176.6(6) . . . . ?
C56 C57 C58 C59 0.7(10) . . . . ?
C57 C58 C59 C60 -0.8(10) . . . . ?
C56 C55 C60 C59 -1.7(9) . . . . ?
N4 C55 C60 C59 -178.5(6) . . . . ?
C56 C55 C60 C64B 176(2) . . . . ?
N4 C55 C60 C64B -1(2) . . . . ?
C56 C55 C60 C64 175.7(7) . . . . ?
N4 C55 C60 C64 -1.1(10) . . . . ?
C58 C59 C60 C55 1.3(10) . . . . ?
C58 C59 C60 C64B -176(2) . . . . ?
C58 C59 C60 C64 -176.3(7) . . . . ?
C57 C56 C61 C62 -68.5(8) . . . . ?
C55 C56 C61 C62 109.1(7) . . . . ?
C57 C56 C61 C63 54.5(8) . . . . ?
C55 C56 C61 C63 -127.9(7) . . . . ?
C55 C60 C64 C66 -115.3(11) . . . . ?
C59 C60 C64 C66 62.1(12) . . . . ?
C55 C60 C64 C65 122.7(10) . . . . ?
C59 C60 C64 C65 -59.8(12) . . . . ?
C55 C60 C64B C66B -139(4) . . . . ?
C59 C60 C64B C66B 38(5) . . . . ?
C55 C60 C64B C65B 89(5) . . . . ?
C59 C60 C64B C65B -94(5) . . . . ?
N3 Cu2 C67 C68 -82(3) . . . . ?
N4 Cu2 C67 C68 88(3) . . . . ?
C74 C69 C70 C71 -2.6(9) . . . . ?
C68 C69 C70 C71 176.0(6) . . . . ?
C74 C69 C70 Cl3 178.8(5) . . . . ?
C68 C69 C70 Cl3 -2.5(9) . . . . ?
C69 C70 C71 C72 0.6(10) . . . . ?
Cl3 C70 C71 C72 179.1(5) . . . . ?
C70 C71 C72 C73 1.2(10) . . . . ?
C71 C72 C73 C74 -0.8(10) . . . . ?
C72 C73 C74 C69 -1.4(10) . . . . ?
C72 C73 C74 Cl4 -179.2(5) . . . . ?
C70 C69 C74 C73 3.1(10) . . . . ?
C68 C69 C74 C73 -175.6(6) . . . . ?
C70 C69 C74 Cl4 -179.2(5) . . . . ?
C68 C69 C74 Cl4 2.1(9) . . . . ?
C75 C76 C77 C78 -175.7(7) . . . . ?
C76 C77 C78 C79 -179.6(8) . . . . ?
