#------------------------------------------------------------------------------
#$Date: 2022-09-29 02:00:11 +0300 (Thu, 29 Sep 2022) $
#$Revision: 278256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711365.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_7711365
loop_
_publ_author_name
'Gauthier, Etienne S.'
'Kaczmarczyk, Dominika'
'Del Fré, Samuel'
'Favereau, Ludovic'
'Caytan, Elsa'
'Cordier, Marie'
'Vanthuyne, Nicolas'
'Williams, J. A. Gareth'
'Srebro-Hooper, Monika'
'Crassous, Jeanne'
_publ_section_title
;
 Helicenic N-heterocyclic carbene copper(I) complex displaying circularly
 polarized blue fluorescence.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt01925f
_journal_year                    2022
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C46 H37 Cl4 Cu N2'
_chemical_formula_sum            'C46 H37 Cl4 Cu N2'
_chemical_formula_weight         823.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-06-18 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8155(5)
_cell_length_b                   14.8725(7)
_cell_length_c                   20.4489(9)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4931
_cell_measurement_theta_min      2.3222
_cell_measurement_wavelength     0.710730
_cell_volume                     3897.5(3)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0224163
_diffrn_orient_matrix_UB_12      0.0077896
_diffrn_orient_matrix_UB_13      0.0464972
_diffrn_orient_matrix_UB_21      0.0300229
_diffrn_orient_matrix_UB_22      -0.0601846
_diffrn_orient_matrix_UB_23      0.0110182
_diffrn_orient_matrix_UB_31      0.0684465
_diffrn_orient_matrix_UB_32      0.0289501
_diffrn_orient_matrix_UB_33      0.0103949
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22750
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.915
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.722
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.01(2)
_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     479
_refine_ls_number_reflns         8905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0581
_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)+(0.0860P)²+5.8813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1638
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                7577
_reflns_number_total             8905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt01925f2.cif
_cod_data_source_block           EGA4081
_cod_database_code               7711365
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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 0.28755(5) -0.00939(5) 0.18804(3) 0.02310(18) Uani 1 1 d . . . . .
Cl1 Cl 0.12448(11) -0.01140(14) 0.17355(8) 0.0425(4) Uani 1 1 d . . . . .
N1 N 0.4843(3) -0.0116(3) 0.25795(19) 0.0169(8) Uani 1 1 d . . . . .
N2 N 0.5085(3) -0.0153(3) 0.15298(19) 0.0160(8) Uani 1 1 d . . . . .
C1 C 0.4336(4) -0.0108(3) 0.2000(2) 0.0168(9) Uani 1 1 d . . . . .
C2 C 0.5917(4) -0.0165(4) 0.2489(2) 0.0186(10) Uani 1 1 d . . . . .
C3 C 0.6734(4) -0.0215(4) 0.2936(3) 0.0271(12) Uani 1 1 d . . . . .
H3 H 0.661821 -0.019658 0.339514 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7723(5) -0.0294(5) 0.2674(3) 0.0326(14) Uani 1 1 d . . . . .
H4 H 0.830622 -0.032613 0.295998 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7889(5) -0.0329(5) 0.1995(3) 0.0328(13) Uani 1 1 d . . . . .
H5 H 0.858095 -0.038677 0.183346 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7070(5) -0.0281(4) 0.1555(3) 0.0256(11) Uani 1 1 d . . . . .
H6 H 0.718200 -0.030419 0.109603 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6080(4) -0.0198(4) 0.1818(2) 0.0175(10) Uani 1 1 d . . . . .
C8 C 0.4376(4) -0.0072(4) 0.3226(2) 0.0188(10) Uani 1 1 d . . . . .
C9 C 0.4215(5) -0.0873(4) 0.3567(3) 0.0219(12) Uani 1 1 d . . . . .
C10 C 0.3858(5) -0.0801(5) 0.4213(3) 0.0278(13) Uani 1 1 d . . . . .
H10 H 0.374121 -0.133151 0.446172 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3675(5) 0.0027(5) 0.4495(3) 0.0304(13) Uani 1 1 d . . . . .
H11 H 0.344255 0.006159 0.493531 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3827(5) 0.0811(4) 0.4139(3) 0.0273(13) Uani 1 1 d . . . . .
H12 H 0.367947 0.137520 0.433558 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4191(4) 0.0782(4) 0.3498(3) 0.0202(11) Uani 1 1 d . . . . .
C14 C 0.4415(6) -0.1790(4) 0.3269(3) 0.0312(14) Uani 1 1 d . . . . .
H14 H 0.473977 -0.169600 0.282982 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5166(9) -0.2351(6) 0.3677(4) 0.057(3) Uani 1 1 d . . . . .
H15A H 0.583425 -0.203466 0.371562 0.086 Uiso 1 1 calc R U . . .
H15B H 0.527799 -0.293394 0.346431 0.086 Uiso 1 1 calc R U . . .
H15C H 0.487093 -0.244624 0.411359 0.086 Uiso 1 1 calc R U . . .
C16 C 0.3390(8) -0.2283(6) 0.3167(6) 0.069(3) Uani 1 1 d . . . . .
H16A H 0.303898 -0.236052 0.358923 0.103 Uiso 1 1 calc R U . . .
H16B H 0.352788 -0.287453 0.297374 0.103 Uiso 1 1 calc R U . . .
H16C H 0.294329 -0.193377 0.287332 0.103 Uiso 1 1 calc R U . . .
C17 C 0.4367(5) 0.1646(4) 0.3122(3) 0.0270(12) Uani 1 1 d . . . . .
H17 H 0.471641 0.148694 0.270074 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5077(8) 0.2291(6) 0.3485(4) 0.054(2) Uani 1 1 d . . . . .
H18A H 0.478440 0.241738 0.391842 0.081 Uiso 1 1 calc R U . . .
H18B H 0.513617 0.285347 0.323778 0.081 Uiso 1 1 calc R U . . .
H18C H 0.576986 0.202056 0.353405 0.081 Uiso 1 1 calc R U . . .
C19 C 0.3310(7) 0.2106(6) 0.2953(5) 0.052(2) Uani 1 1 d . . . . .
H19A H 0.294577 0.226512 0.335836 0.078 Uiso 1 1 calc R U . . .
H19B H 0.287827 0.169107 0.269778 0.078 Uiso 1 1 calc R U . . .
H19C H 0.344154 0.265143 0.269731 0.078 Uiso 1 1 calc R U . . .
C20 C 0.4875(4) -0.0188(4) 0.0841(2) 0.0175(10) Uani 1 1 d . . . . .
C21 C 0.4115(4) -0.0814(4) 0.0631(3) 0.0213(11) Uani 1 1 d . . . . .
H21 H 0.379822 -0.121806 0.093084 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3850(5) -0.0821(4) -0.0019(3) 0.0245(12) Uani 1 1 d . . . . .
H22 H 0.334297 -0.123919 -0.016760 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4304(4) -0.0231(4) -0.0468(3) 0.0225(12) Uani 1 1 d . . . . .
C24 C 0.5117(4) 0.0363(4) -0.0263(2) 0.0198(11) Uani 1 1 d . . . . .
C25 C 0.5372(4) 0.0370(3) 0.0415(3) 0.0167(10) Uani 1 1 d . . . . .
H25 H 0.589429 0.076918 0.057215 0.020 Uiso 1 1 calc R U . . .
C26 C 0.3908(5) -0.0186(5) -0.1122(3) 0.0299(13) Uani 1 1 d . . . . .
H26 H 0.343193 -0.062857 -0.127448 0.036 Uiso 1 1 calc R U . . .
C27 C 0.4210(5) 0.0479(5) -0.1518(3) 0.0345(15) Uani 1 1 d . . . . .
H27 H 0.388919 0.053625 -0.193514 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5000(5) 0.1106(5) -0.1334(3) 0.0298(14) Uani 1 1 d . . . . .
C29 C 0.5554(4) 0.0999(4) -0.0739(2) 0.0210(11) Uani 1 1 d . . . . .
C30 C 0.5189(6) 0.1866(5) -0.1735(3) 0.0388(17) Uani 1 1 d . . . . .
H30 H 0.485411 0.191112 -0.214776 0.047 Uiso 1 1 calc R U . . .
C31 C 0.5841(5) 0.2528(5) -0.1537(3) 0.0351(16) Uani 1 1 d . . . . .
H31 H 0.587361 0.307801 -0.177266 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6481(5) 0.2398(5) -0.0970(3) 0.0284(13) Uani 1 1 d . . . . .
C33 C 0.6445(4) 0.1581(4) -0.0628(3) 0.0227(12) Uani 1 1 d . . . . .
C34 C 0.7151(5) 0.3102(4) -0.0761(3) 0.0317(13) Uani 1 1 d . . . . .
H34 H 0.714150 0.365999 -0.098665 0.038 Uiso 1 1 calc R U . . .
C35 C 0.7799(5) 0.2992(4) -0.0250(3) 0.0320(13) Uani 1 1 d . . . . .
H35 H 0.814894 0.349390 -0.006500 0.038 Uiso 1 1 calc R U . . .
C36 C 0.7953(5) 0.2109(4) 0.0010(3) 0.0282(12) Uani 1 1 d . . . . .
C37 C 0.7344(4) 0.1381(4) -0.0213(3) 0.0231(12) Uani 1 1 d . . . . .
C38 C 0.8799(5) 0.1967(5) 0.0454(3) 0.0354(15) Uani 1 1 d . . . . .
H38 H 0.914391 0.246965 0.064122 0.043 Uiso 1 1 calc R U . . .
C39 C 0.9115(5) 0.1126(5) 0.0611(3) 0.0351(15) Uani 1 1 d . . . . .
H39 H 0.965998 0.104751 0.092030 0.042 Uiso 1 1 calc R U . . .
C40 C 0.8647(4) 0.0366(4) 0.0323(3) 0.0268(13) Uani 1 1 d . . . . .
C41 C 0.7750(4) 0.0482(4) -0.0094(3) 0.0213(11) Uani 1 1 d . . . . .
C42 C 0.9074(5) -0.0493(5) 0.0412(3) 0.0343(15) Uani 1 1 d . . . . .
H42 H 0.964531 -0.056668 0.070320 0.041 Uiso 1 1 calc R U . . .
C43 C 0.8693(6) -0.1219(5) 0.0096(4) 0.0407(17) Uani 1 1 d . . . . .
H43 H 0.898629 -0.179705 0.016792 0.049 Uiso 1 1 calc R U . . .
C44 C 0.7864(6) -0.1109(4) -0.0336(3) 0.0356(14) Uani 1 1 d . . . . .
H44 H 0.761738 -0.161514 -0.057295 0.043 Uiso 1 1 calc R U . . .
C45 C 0.7393(5) -0.0291(4) -0.0430(3) 0.0262(12) Uani 1 1 d . . . . .
H45 H 0.682167 -0.024257 -0.072366 0.031 Uiso 1 1 calc R U . . .
Cl2 Cl 0.0975(3) 0.7695(4) 0.06254(15) 0.151(2) Uani 1 1 d . . . . .
Cl3 Cl 0.1354(3) 0.6772(2) 0.18529(14) 0.0908(10) Uani 1 1 d . . . . .
Cl4 Cl -0.0676(2) 0.75146(19) 0.15794(12) 0.0664(6) Uani 1 1 d . . . . .
C46 C 0.0675(11) 0.7641(10) 0.1455(5) 0.104(6) Uani 1 1 d . . . . .
H46 H 0.089117 0.822294 0.165883 0.125 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_
_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
C1 Cu1 Cl1 178.44(17) . . ?
C1 N1 C2 111.1(4) . . ?
C1 N1 C8 126.8(4) . . ?
C2 N1 C8 122.1(4) . . ?
C1 N2 C7 110.2(4) . . ?
C1 N2 C20 124.3(4) . . ?
C7 N2 C20 125.4(4) . . ?
N1 C1 N2 106.3(4) . . ?
N1 C1 Cu1 126.2(4) . . ?
N2 C1 Cu1 127.5(3) . . ?
C7 C2 N1 106.4(4) . . ?
C7 C2 C3 122.3(5) . . ?
N1 C2 C3 131.3(5) . . ?
C4 C3 C2 116.1(5) . . ?
C4 C3 H3 122.0 . . ?
C2 C3 H3 122.0 . . ?
C3 C4 C5 121.7(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 121.7(6) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 116.6(5) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 H6 121.7 . . ?
C6 C7 C2 121.7(5) . . ?
C6 C7 N2 132.3(5) . . ?
C2 C7 N2 106.0(4) . . ?
C9 C8 C13 123.2(5) . . ?
C9 C8 N1 118.5(5) . . ?
C13 C8 N1 118.1(5) . . ?
C8 C9 C10 117.0(5) . . ?
C8 C9 C14 122.8(5) . . ?
C10 C9 C14 120.2(5) . . ?
C11 C10 C9 121.1(6) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 121.0(6) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 117.2(5) . . ?
C12 C13 C17 120.1(5) . . ?
C8 C13 C17 122.8(5) . . ?
C9 C14 C16 110.1(6) . . ?
C9 C14 C15 112.3(6) . . ?
C16 C14 C15 110.9(7) . . ?
C9 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C18 112.2(6) . . ?
C13 C17 C19 110.9(5) . . ?
C18 C17 C19 110.7(6) . . ?
C13 C17 H17 107.6 . . ?
C18 C17 H17 107.6 . . ?
C19 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 121.9(5) . . ?
C25 C20 N2 121.2(5) . . ?
C21 C20 N2 116.8(5) . . ?
C22 C21 C20 118.1(5) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C21 C22 C23 122.0(5) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 C26 119.8(5) . . ?
C24 C23 C26 120.2(5) . . ?
C25 C24 C23 117.2(5) . . ?
C25 C24 C29 123.5(5) . . ?
C23 C24 C29 118.8(5) . . ?
C20 C25 C24 120.7(5) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C23 119.9(6) . . ?
C27 C26 H26 120.1 . . ?
C23 C26 H26 120.1 . . ?
C26 C27 C28 122.0(5) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C30 C28 C29 120.0(6) . . ?
C30 C28 C27 119.4(6) . . ?
C29 C28 C27 120.6(6) . . ?
C28 C29 C33 117.5(5) . . ?
C28 C29 C24 116.7(5) . . ?
C33 C29 C24 125.6(5) . . ?
C31 C30 C28 120.9(6) . . ?
C31 C30 H30 119.5 . . ?
C28 C30 H30 119.5 . . ?
C30 C31 C32 119.8(6) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C34 120.6(6) . . ?
C33 C32 C31 120.1(6) . . ?
C34 C32 C31 119.3(6) . . ?
C32 C33 C29 117.7(5) . . ?
C32 C33 C37 116.0(6) . . ?
C29 C33 C37 126.2(5) . . ?
C35 C34 C32 121.2(6) . . ?
C35 C34 H34 119.4 . . ?
C32 C34 H34 119.4 . . ?
C34 C35 C36 119.1(6) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C38 120.8(6) . . ?
C37 C36 C35 120.4(6) . . ?
C38 C36 C35 118.5(6) . . ?
C36 C37 C41 117.0(5) . . ?
C36 C37 C33 118.0(5) . . ?
C41 C37 C33 124.4(5) . . ?
C39 C38 C36 121.0(6) . . ?
C39 C38 H38 119.5 . . ?
C36 C38 H38 119.5 . . ?
C38 C39 C40 121.0(6) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C42 C40 C39 120.7(6) . . ?
C42 C40 C41 119.8(6) . . ?
C39 C40 C41 119.4(6) . . ?
C45 C41 C40 116.6(5) . . ?
C45 C41 C37 123.4(5) . . ?
C40 C41 C37 119.5(5) . . ?
C43 C42 C40 121.7(6) . . ?
C43 C42 H42 119.2 . . ?
C40 C42 H42 119.2 . . ?
C42 C43 C44 119.1(6) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 122.0(6) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C44 C45 C41 120.7(6) . . ?
C44 C45 H45 119.7 . . ?
C41 C45 H45 119.7 . . ?
Cl2 C46 Cl3 112.1(5) . . ?
Cl2 C46 Cl4 111.3(7) . . ?
Cl3 C46 Cl4 110.0(9) . . ?
Cl2 C46 H46 107.8 . . ?
Cl3 C46 H46 107.8 . . ?
Cl4 C46 H46 107.8 . . ?
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 C1 1.887(5) . ?
Cu1 Cl1 2.1110(15) . ?
N1 C1 1.352(6) . ?
N1 C2 1.390(7) . ?
N1 C8 1.452(6) . ?
N2 C1 1.360(6) . ?
N2 C7 1.407(6) . ?
N2 C20 1.434(6) . ?
C2 C7 1.388(7) . ?
C2 C3 1.393(7) . ?
C3 C4 1.381(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(8) . ?
C6 H6 0.9500 . ?
C8 C9 1.397(8) . ?
C8 C13 1.406(8) . ?
C9 C10 1.402(8) . ?
C9 C14 1.516(9) . ?
C10 C11 1.380(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(8) . ?
C12 H12 0.9500 . ?
C13 C17 1.514(8) . ?
C14 C16 1.518(11) . ?
C14 C15 1.523(10) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.517(9) . ?
C17 C19 1.556(10) . ?
C17 H17 1.0000 . ?
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 C25 1.362(7) . ?
C20 C21 1.414(8) . ?
C21 C22 1.371(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.429(8) . ?
C23 C26 1.433(7) . ?
C24 C25 1.425(7) . ?
C24 C29 1.468(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.335(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.426(10) . ?
C27 H27 0.9500 . ?
C28 C30 1.417(10) . ?
C28 C29 1.419(8) . ?
C29 C33 1.450(9) . ?
C30 C31 1.354(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.434(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(8) . ?
C32 C34 1.419(10) . ?
C33 C37 1.461(8) . ?
C34 C35 1.344(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.431(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.411(9) . ?
C36 C38 1.428(9) . ?
C37 C41 1.455(8) . ?
C38 C39 1.352(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.409(10) . ?
C39 H39 0.9500 . ?
C40 C42 1.402(9) . ?
C40 C41 1.442(8) . ?
C41 C45 1.414(8) . ?
C42 C43 1.349(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.372(9) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
Cl2 C46 1.741(10) . ?
Cl3 C46 1.758(9) . ?
Cl4 C46 1.759(15) . ?
C46 H46 1.0000 . ?
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
C2 N1 C1 N2 0.1(6) . . . . ?
C8 N1 C1 N2 179.5(5) . . . . ?
C2 N1 C1 Cu1 177.4(4) . . . . ?
C8 N1 C1 Cu1 -3.3(8) . . . . ?
C7 N2 C1 N1 0.5(6) . . . . ?
C20 N2 C1 N1 178.0(5) . . . . ?
C7 N2 C1 Cu1 -176.8(4) . . . . ?
C20 N2 C1 Cu1 0.8(8) . . . . ?
C1 N1 C2 C7 -0.6(6) . . . . ?
C8 N1 C2 C7 180.0(5) . . . . ?
C1 N1 C2 C3 -177.9(6) . . . . ?
C8 N1 C2 C3 2.7(9) . . . . ?
C7 C2 C3 C4 0.4(9) . . . . ?
N1 C2 C3 C4 177.4(6) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C3 C4 C5 C6 0.3(11) . . . . ?
C4 C5 C6 C7 0.0(9) . . . . ?
C5 C6 C7 C2 -0.1(9) . . . . ?
C5 C6 C7 N2 -178.3(6) . . . . ?
N1 C2 C7 C6 -177.7(5) . . . . ?
C3 C2 C7 C6 -0.1(9) . . . . ?
N1 C2 C7 N2 0.9(6) . . . . ?
C3 C2 C7 N2 178.5(5) . . . . ?
C1 N2 C7 C6 177.5(6) . . . . ?
C20 N2 C7 C6 0.0(9) . . . . ?
C1 N2 C7 C2 -0.8(6) . . . . ?
C20 N2 C7 C2 -178.4(5) . . . . ?
C1 N1 C8 C9 97.3(6) . . . . ?
C2 N1 C8 C9 -83.4(6) . . . . ?
C1 N1 C8 C13 -88.0(7) . . . . ?
C2 N1 C8 C13 91.3(6) . . . . ?
C13 C8 C9 C10 -0.5(8) . . . . ?
N1 C8 C9 C10 174.0(5) . . . . ?
C13 C8 C9 C14 179.9(6) . . . . ?
N1 C8 C9 C14 -5.7(8) . . . . ?
C8 C9 C10 C11 0.1(9) . . . . ?
C14 C9 C10 C11 179.8(6) . . . . ?
C9 C10 C11 C12 0.9(9) . . . . ?
C10 C11 C12 C13 -1.6(9) . . . . ?
C11 C12 C13 C8 1.3(9) . . . . ?
C11 C12 C13 C17 -179.1(6) . . . . ?
C9 C8 C13 C12 -0.2(8) . . . . ?
N1 C8 C13 C12 -174.7(5) . . . . ?
C9 C8 C13 C17 -179.9(6) . . . . ?
N1 C8 C13 C17 5.7(8) . . . . ?
C8 C9 C14 C16 -111.2(8) . . . . ?
C10 C9 C14 C16 69.1(8) . . . . ?
C8 C9 C14 C15 124.6(7) . . . . ?
C10 C9 C14 C15 -55.0(9) . . . . ?
C12 C13 C17 C18 54.2(8) . . . . ?
C8 C13 C17 C18 -126.1(7) . . . . ?
C12 C13 C17 C19 -70.1(8) . . . . ?
C8 C13 C17 C19 109.5(7) . . . . ?
C1 N2 C20 C25 130.6(6) . . . . ?
C7 N2 C20 C25 -52.1(8) . . . . ?
C1 N2 C20 C21 -48.1(7) . . . . ?
C7 N2 C20 C21 129.1(5) . . . . ?
C25 C20 C21 C22 -2.9(8) . . . . ?
N2 C20 C21 C22 175.8(5) . . . . ?
C20 C21 C22 C23 -0.2(9) . . . . ?
C21 C22 C23 C24 4.1(9) . . . . ?
C21 C22 C23 C26 -172.1(6) . . . . ?
C22 C23 C24 C25 -4.8(8) . . . . ?
C26 C23 C24 C25 171.4(5) . . . . ?
C22 C23 C24 C29 -177.8(5) . . . . ?
C26 C23 C24 C29 -1.6(8) . . . . ?
C21 C20 C25 C24 2.0(8) . . . . ?
N2 C20 C25 C24 -176.6(5) . . . . ?
C23 C24 C25 C20 1.8(7) . . . . ?
C29 C24 C25 C20 174.5(5) . . . . ?
C22 C23 C26 C27 168.3(6) . . . . ?
C24 C23 C26 C27 -7.9(9) . . . . ?
C23 C26 C27 C28 6.3(10) . . . . ?
C26 C27 C28 C30 -171.5(6) . . . . ?
C26 C27 C28 C29 5.1(10) . . . . ?
C30 C28 C29 C33 -12.2(8) . . . . ?
C27 C28 C29 C33 171.2(5) . . . . ?
C30 C28 C29 C24 162.5(6) . . . . ?
C27 C28 C29 C24 -14.1(8) . . . . ?
C25 C24 C29 C28 -160.3(5) . . . . ?
C23 C24 C29 C28 12.2(7) . . . . ?
C25 C24 C29 C33 13.9(8) . . . . ?
C23 C24 C29 C33 -173.6(5) . . . . ?
C29 C28 C30 C31 -4.7(10) . . . . ?
C27 C28 C30 C31 172.0(6) . . . . ?
C28 C30 C31 C32 10.5(10) . . . . ?
C30 C31 C32 C33 1.1(9) . . . . ?
C30 C31 C32 C34 -179.1(6) . . . . ?
C34 C32 C33 C29 162.4(5) . . . . ?
C31 C32 C33 C29 -17.8(8) . . . . ?
C34 C32 C33 C37 -20.3(8) . . . . ?
C31 C32 C33 C37 159.5(5) . . . . ?
C28 C29 C33 C32 23.1(8) . . . . ?
C24 C29 C33 C32 -151.1(5) . . . . ?
C28 C29 C33 C37 -154.0(6) . . . . ?
C24 C29 C33 C37 31.8(8) . . . . ?
C33 C32 C34 C35 2.9(9) . . . . ?
C31 C32 C34 C35 -176.9(6) . . . . ?
C32 C34 C35 C36 11.4(9) . . . . ?
C34 C35 C36 C37 -7.4(9) . . . . ?
C34 C35 C36 C38 166.8(6) . . . . ?
C38 C36 C37 C41 -13.3(8) . . . . ?
C35 C36 C37 C41 160.7(5) . . . . ?
C38 C36 C37 C33 175.6(5) . . . . ?
C35 C36 C37 C33 -10.3(8) . . . . ?
C32 C33 C37 C36 23.5(7) . . . . ?
C29 C33 C37 C36 -159.3(5) . . . . ?
C32 C33 C37 C41 -146.7(6) . . . . ?
C29 C33 C37 C41 30.4(8) . . . . ?
C37 C36 C38 C39 7.8(10) . . . . ?
C35 C36 C38 C39 -166.4(6) . . . . ?
C36 C38 C39 C40 2.5(10) . . . . ?
C38 C39 C40 C42 170.6(6) . . . . ?
C38 C39 C40 C41 -6.4(9) . . . . ?
C42 C40 C41 C45 -4.3(8) . . . . ?
C39 C40 C41 C45 172.7(5) . . . . ?
C42 C40 C41 C37 -176.8(5) . . . . ?
C39 C40 C41 C37 0.3(8) . . . . ?
C36 C37 C41 C45 -162.6(5) . . . . ?
C33 C37 C41 C45 7.8(8) . . . . ?
C36 C37 C41 C40 9.3(8) . . . . ?
C33 C37 C41 C40 179.7(5) . . . . ?
C39 C40 C42 C43 -174.2(6) . . . . ?
C41 C40 C42 C43 2.8(9) . . . . ?
C40 C42 C43 C44 0.8(10) . . . . ?
C42 C43 C44 C45 -2.8(11) . . . . ?
C43 C44 C45 C41 1.1(10) . . . . ?
C40 C41 C45 C44 2.5(8) . . . . ?
C37 C41 C45 C44 174.6(6) . . . . ?
