#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:53:07 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/67/7056797.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_7056797
loop_
_publ_author_name
'Zabierowski, Piotr'
'Hodorowicz, Maciej'
'Szklarzewicz, Janusz'
_publ_section_title
;
 Templated metalophilicity: synthesis of halometallic double salts
 directed by a dicopper(i) hydrazinyl-tetraimine nanocation
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              817
_journal_paper_doi               10.1039/C7NJ03919K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C38 H38 Cl4 Cu2.5 La0.5 N12 O'
_chemical_formula_weight         1048.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-06 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                111.058(2)
_cell_angle_beta                 104.035(2)
_cell_angle_gamma                99.087(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8200(3)
_cell_length_b                   12.8808(3)
_cell_length_c                   15.6470(4)
_cell_measurement_reflns_used    14386
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.6595
_cell_measurement_theta_min      2.9277
_cell_volume                     2076.29(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.8(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29529
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.660
_diffrn_reflns_theta_min         2.928
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       plate
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         4.282
_refine_diff_density_min         -3.100
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9780
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0501
_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)+(0.0595P)²+13.1959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8347
_reflns_number_total             9780
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj03919k2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7056795--7056798.cif.'
_cod_original_formula_sum        'C38 H38 Cl4 Cu2.50 La0.50 N12 O'
_cod_database_code               7056797
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.490
_shelx_estimated_absorpt_t_max   0.868
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
La1 La 0.5000 0.5000 0.5000 0.01879(10) Uani 1 2 d S . P
Cu1 Cu 0.16326(5) 0.86969(5) 0.88067(4) 0.01557(13) Uani 1 1 d . . .
Cu2 Cu 0.23447(5) 0.00896(5) 0.59879(4) 0.01535(13) Uani 1 1 d . . .
Cl1 Cl 0.34615(11) 0.28639(10) 0.36450(9) 0.0260(3) Uani 1 1 d . . .
Cl2 Cl 0.33078(11) 0.55484(10) 0.59477(9) 0.0261(3) Uani 1 1 d . . .
Cl3 Cl 0.41793(11) 0.60383(11) 0.37974(10) 0.0313(3) Uani 1 1 d . . .
N1 N 0.2422(3) 1.0086(3) 1.0115(3) 0.0133(7) Uani 1 1 d . . .
N2 N 0.0441(3) 0.9634(3) 0.8662(3) 0.0144(7) Uani 1 1 d . . .
N80 N 0.3368(3) -0.1065(3) 0.6060(2) 0.0123(7) Uani 1 1 d . . .
N55 N 0.1773(3) 1.0886(4) 1.0166(3) 0.0172(8) Uani 1 1 d . . .
N3 N 0.2876(3) 0.8111(3) 0.8177(3) 0.0138(7) Uani 1 1 d . . .
N4 N 0.3463(4) 0.2301(4) 0.6272(3) 0.0163(8) Uani 1 1 d . . .
N5 N 0.0743(3) 0.7011(3) 0.8124(3) 0.0167(7) Uani 1 1 d . . .
N6 N 0.2177(3) 0.1569(3) 0.6938(3) 0.0164(7) Uani 1 1 d . . .
N7 N 0.3229(3) 0.1212(3) 0.5571(2) 0.0122(7) Uani 1 1 d . . .
C95 C 0.4244(4) 0.9683(4) 1.0850(3) 0.0128(8) Uani 1 1 d . . .
N78 N 0.0992(3) -0.1295(3) 0.5613(3) 0.0162(7) Uani 1 1 d . . .
N9 N 0.2516(3) 0.6921(3) 0.7756(3) 0.0181(8) Uani 1 1 d D . .
N79 N 0.2593(3) -0.2105(3) 0.5842(3) 0.0168(7) Uani 1 1 d D . .
C90 C -0.0585(4) -0.3232(4) 0.5486(3) 0.0221(10) Uani 1 1 d . . .
H90 H -0.1126 -0.3892 0.5443 0.027 Uiso 1 1 calc R U .
C6 C 0.3874(4) 0.1126(4) 0.5000(3) 0.0136(8) Uani 1 1 d . . .
H6 H 0.4466 0.1799 0.5121 0.016 Uiso 1 1 calc R U .
C7 C 0.4597(4) 0.0039(4) 0.3681(3) 0.0128(8) Uani 1 1 d . . .
C8 C 0.1354(4) 0.6376(4) 0.7632(3) 0.0157(8) Uani 1 1 d . . .
C9 C 0.3743(4) 0.0056(4) 0.4180(3) 0.0117(8) Uani 1 1 d . . .
C10 C 0.4487(4) 0.9827(4) 0.8684(3) 0.0130(8) Uani 1 1 d . . .
C11 C 0.3440(4) 1.0426(4) 1.0798(3) 0.0157(8) Uani 1 1 d . . .
C12 C 0.5784(4) 0.8247(4) 1.0911(3) 0.0181(9) Uani 1 1 d . . .
H12 H 0.6304 0.7756 1.0919 0.022 Uiso 1 1 calc R U .
C13 C 0.2820(4) -0.0955(4) 0.3876(3) 0.0158(8) Uani 1 1 d . . .
H13 H 0.2240 -0.0953 0.4204 0.019 Uiso 1 1 calc R U .
C14 C -0.1368(4) 1.0062(4) 0.7955(3) 0.0220(10) Uani 1 1 d . . .
H14 H -0.2113 0.9826 0.7446 0.026 Uiso 1 1 calc R U .
C15 C 0.2858(4) 0.2500(4) 0.6929(3) 0.0159(8) Uani 1 1 d . . .
C16 C 0.3594(4) -0.1972(4) 0.2628(3) 0.0183(9) Uani 1 1 d . . .
H16 H 0.3548 -0.2662 0.2105 0.022 Uiso 1 1 calc R U .
C17 C 0.3970(4) 0.8575(4) 0.8254(3) 0.0151(8) Uani 1 1 d . . .
C18 C -0.0623(4) 0.9339(4) 0.7946(3) 0.0189(9) Uani 1 1 d . . .
H18 H -0.0865 0.8602 0.7416 0.023 Uiso 1 1 calc R U .
C19 C 0.4451(4) -0.1095(4) 0.6046(3) 0.0133(8) Uani 1 1 d . . .
H19 H 0.4638 -0.1818 0.5855 0.016 Uiso 1 1 calc R U .
C20 C 0.4538(4) 0.7772(4) 1.0461(3) 0.0187(9) Uani 1 1 d . . .
H20 H 0.4209 0.6957 1.0172 0.022 Uiso 1 1 calc R U .
C21 C 0.0745(4) 1.0649(4) 0.9418(3) 0.0144(8) Uani 1 1 d . . .
C22 C 0.3781(4) 0.8476(4) 1.0434(3) 0.0156(8) Uani 1 1 d . . .
H22 H 0.2932 0.8142 1.0128 0.019 Uiso 1 1 calc R U .
C23 C 0.3738(4) 1.0567(4) 0.8655(3) 0.0158(8) Uani 1 1 d . . .
H23 H 0.2891 1.0247 0.8332 0.019 Uiso 1 1 calc R U .
C24 C 0.4509(4) -0.0981(4) 0.2913(3) 0.0164(8) Uani 1 1 d . . .
H24 H 0.5084 -0.0997 0.2581 0.020 Uiso 1 1 calc R U .
C25 C -0.0969(5) 0.5340(5) 0.7393(4) 0.0272(11) Uani 1 1 d . . .
H25 H -0.1779 0.5001 0.7323 0.033 Uiso 1 1 calc R U .
C26 C 0.2279(5) 0.3782(5) 0.8168(4) 0.0285(11) Uani 1 1 d . . .
H26 H 0.2332 0.4538 0.8604 0.034 Uiso 1 1 calc R U .
C27 C 0.0055(4) 1.1448(4) 0.9470(3) 0.0179(9) Uani 1 1 d . . .
H27 H 0.0312 1.2179 1.0007 0.022 Uiso 1 1 calc R U .
C28 C -0.0414(4) 0.6489(4) 0.7984(3) 0.0227(10) Uani 1 1 d . . .
H28 H -0.0867 0.6939 0.8312 0.027 Uiso 1 1 calc R U .
C29 C 0.0607(4) -0.3192(4) 0.5605(3) 0.0183(9) Uani 1 1 d . . .
H29 H 0.0906 -0.3824 0.5636 0.022 Uiso 1 1 calc R U .
C30 C 0.2744(4) -0.1956(4) 0.3106(3) 0.0185(9) Uani 1 1 d . . .
H30 H 0.2110 -0.2632 0.2905 0.022 Uiso 1 1 calc R U .
C31 C -0.1001(4) -0.2296(5) 0.5426(3) 0.0238(10) Uani 1 1 d . . .
H31 H -0.1826 -0.2307 0.5347 0.029 Uiso 1 1 calc R U .
C32 C -0.1006(4) 1.1144(4) 0.8722(3) 0.0201(9) Uani 1 1 d . . .
H32 H -0.1486 1.1672 0.8731 0.024 Uiso 1 1 calc R U .
C33 C 0.1497(4) 0.1748(4) 0.7531(3) 0.0217(9) Uani 1 1 d . . .
H33 H 0.0977 0.1095 0.7518 0.026 Uiso 1 1 calc R U .
C34 C 0.1522(5) 0.2828(5) 0.8153(4) 0.0274(11) Uani 1 1 d . . .
H34 H 0.1034 0.2922 0.8562 0.033 Uiso 1 1 calc R U .
C35 C 0.0853(4) 0.5197(4) 0.7009(3) 0.0205(9) Uani 1 1 d . . .
H35 H 0.1311 0.4765 0.6672 0.025 Uiso 1 1 calc R U .
C77 C -0.0312(5) 0.4687(4) 0.6899(4) 0.0263(11) Uani 1 1 d . . .
H77 H -0.0671 0.3891 0.6487 0.032 Uiso 1 1 calc R U .
C36 C 0.1379(4) -0.2192(4) 0.5682(3) 0.0142(8) Uani 1 1 d . . .
C37 C -0.0197(4) -0.1363(4) 0.5484(3) 0.0206(9) Uani 1 1 d . . .
H37 H -0.0487 -0.0734 0.5431 0.025 Uiso 1 1 calc R U .
C38 C 0.2952(5) 0.3629(4) 0.7552(4) 0.0245(10) Uani 1 1 d . . .
H38 H 0.3468 0.4273 0.7549 0.029 Uiso 1 1 calc R U .
Cu3 Cu 0.0000 0.5000 0.0000 0.02391(19) Uani 1 2 d S . P
Cl12 Cl 0.15924(12) 0.60350(11) 0.00489(11) 0.0336(3) Uani 1 1 d . . .
O1 O 0.2981(4) 0.3098(4) 0.1632(3) 0.0407(10) Uani 1 1 d . U .
H1 H 0.3031 0.3328 0.2218 0.061 Uiso 1 1 calc R U .
C82 C 0.3987(7) 0.3727(6) 0.1548(5) 0.0483(16) Uani 1 1 d . U .
H82A H 0.4406 0.3196 0.1200 0.058 Uiso 1 1 calc R U .
H82B H 0.4563 0.4249 0.2199 0.058 Uiso 1 1 calc R U .
C83 C 0.3575(11) 0.4425(9) 0.0999(6) 0.085(3) Uani 1 1 d . U .
H83A H 0.4278 0.4871 0.0937 0.127 Uiso 1 1 calc R U .
H83B H 0.3011 0.3903 0.0354 0.127 Uiso 1 1 calc R U .
H83C H 0.3167 0.4953 0.1351 0.127 Uiso 1 1 calc R U .
H4 H 0.384(5) 0.272(5) 0.626(4) 0.014(15) Uiso 1 1 d . . .
H55 H 0.203(5) 1.147(5) 1.055(4) 0.013(13) Uiso 1 1 d . . .
H79 H 0.300(6) -0.273(4) 0.583(5) 0.045(19) Uiso 1 1 d D . .
H11 H 0.363(5) 1.118(5) 1.128(4) 0.016(13) Uiso 1 1 d . . .
H17 H 0.439(5) 0.811(5) 0.800(4) 0.019(13) Uiso 1 1 d . . .
H9 H 0.282(9) 0.655(9) 0.721(5) 0.11(4) Uiso 1 1 d D . .
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'
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'
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'
La La -0.2871 2.4523 '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
Cl3 La1 Cl3 180.0 2_666 .
Cl3 La1 Cl1 89.00(4) 2_666 .
Cl3 La1 Cl1 91.00(4) . .
Cl3 La1 Cl1 91.00(4) 2_666 2_666
Cl3 La1 Cl1 89.00(4) . 2_666
Cl1 La1 Cl1 180.00(5) . 2_666
Cl3 La1 Cl2 88.71(4) 2_666 .
Cl3 La1 Cl2 91.29(4) . .
Cl1 La1 Cl2 93.59(4) . .
Cl1 La1 Cl2 86.41(4) 2_666 .
Cl3 La1 Cl2 91.29(4) 2_666 2_666
Cl3 La1 Cl2 88.71(4) . 2_666
Cl1 La1 Cl2 86.41(4) . 2_666
Cl1 La1 Cl2 93.59(4) 2_666 2_666
Cl2 La1 Cl2 180.0 . 2_666
N5 Cu1 N2 108.98(16) . .
N5 Cu1 N1 145.70(15) . .
N2 Cu1 N1 81.49(14) . .
N5 Cu1 N3 81.68(15) . .
N2 Cu1 N3 138.33(15) . .
N1 Cu1 N3 112.68(14) . .
N78 Cu2 N6 113.72(15) . .
N78 Cu2 N7 147.63(15) . .
N6 Cu2 N7 82.00(15) . .
N78 Cu2 N80 81.77(15) . .
N6 Cu2 N80 136.08(14) . .
N7 Cu2 N80 106.99(14) . .
C11 N1 N55 115.6(4) . .
C11 N1 Cu1 134.4(3) . .
N55 N1 Cu1 109.0(3) . .
C21 N2 C18 118.0(4) . .
C21 N2 Cu1 112.9(3) . .
C18 N2 Cu1 129.0(3) . .
C19 N80 N79 115.5(4) . .
C19 N80 Cu2 134.2(3) . .
N79 N80 Cu2 108.1(3) . .
C21 N55 N1 119.8(4) . .
C21 N55 H55 120(4) . .
N1 N55 H55 120(4) . .
C17 N3 N9 115.5(4) . .
C17 N3 Cu1 134.3(3) . .
N9 N3 Cu1 108.5(3) . .
C15 N4 N7 120.3(4) . .
C15 N4 H4 122(5) . .
N7 N4 H4 118(5) . .
C8 N5 C28 117.5(4) . .
C8 N5 Cu1 112.5(3) . .
C28 N5 Cu1 129.1(3) . .
C15 N6 C33 117.7(4) . .
C15 N6 Cu2 111.1(3) . .
C33 N6 Cu2 131.2(3) . .
C6 N7 N4 114.6(4) . .
C6 N7 Cu2 134.6(3) . .
N4 N7 Cu2 107.3(3) . .
C22 C95 C10 119.0(4) . 2_677
C22 C95 C11 120.7(4) . .
C10 C95 C11 120.3(4) 2_677 .
C36 N78 C37 117.4(4) . .
C36 N78 Cu2 112.9(3) . .
C37 N78 Cu2 128.4(3) . .
C8 N9 N3 118.3(4) . .
C8 N9 H9 115(6) . .
N3 N9 H9 115(7) . .
N80 N79 C36 119.3(4) . .
N80 N79 H79 114(4) . .
C36 N79 H79 127(4) . .
C29 C90 C31 119.4(4) . .
C29 C90 H90 120.3 . .
C31 C90 H90 120.3 . .
N7 C6 C9 123.9(4) . .
N7 C6 H6 118.1 . .
C9 C6 H6 118.1 . .
C24 C7 C9 119.3(4) . .
C24 C7 C19 120.3(4) . 2_656
C9 C7 C19 120.4(4) . 2_656
N5 C8 N9 117.2(4) . .
N5 C8 C35 122.7(4) . .
N9 C8 C35 120.1(4) . .
C13 C9 C7 118.8(4) . .
C13 C9 C6 122.8(4) . .
C7 C9 C6 118.4(4) . .
C23 C10 C95 118.8(4) . 2_677
C23 C10 C17 120.7(4) . .
C95 C10 C17 120.5(4) 2_677 .
N1 C11 C95 122.6(4) . .
N1 C11 H11 116(3) . .
C95 C11 H11 121(3) . .
C23 C12 C20 119.8(4) 2_677 .
C23 C12 H12 120.1 2_677 .
C20 C12 H12 120.1 . .
C30 C13 C9 120.8(4) . .
C30 C13 H13 119.6 . .
C9 C13 H13 119.6 . .
C18 C14 C32 118.6(4) . .
C18 C14 H14 120.7 . .
C32 C14 H14 120.7 . .
N6 C15 N4 116.8(4) . .
N6 C15 C38 122.6(4) . .
N4 C15 C38 120.6(4) . .
C24 C16 C30 119.9(4) . .
C24 C16 H16 120.0 . .
C30 C16 H16 120.0 . .
N3 C17 C10 122.1(4) . .
N3 C17 H17 118(4) . .
C10 C17 H17 120(4) . .
N2 C18 C14 122.7(4) . .
N2 C18 H18 118.6 . .
C14 C18 H18 118.6 . .
N80 C19 C7 121.8(4) . 2_656
N80 C19 H19 119.1 . .
C7 C19 H19 119.1 2_656 .
C22 C20 C12 120.4(4) . .
C22 C20 H20 119.8 . .
C12 C20 H20 119.8 . .
N2 C21 N55 116.8(4) . .
N2 C21 C27 122.7(4) . .
N55 C21 C27 120.5(4) . .
C20 C22 C95 120.9(4) . .
C20 C22 H22 119.5 . .
C95 C22 H22 119.5 . .
C12 C23 C10 121.0(4) 2_677 .
C12 C23 H23 119.5 2_677 .
C10 C23 H23 119.5 . .
C16 C24 C7 121.0(4) . .
C16 C24 H24 119.5 . .
C7 C24 H24 119.5 . .
C28 C25 C77 118.3(4) . .
C28 C25 H25 120.9 . .
C77 C25 H25 120.9 . .
C38 C26 C34 120.0(5) . .
C38 C26 H26 120.0 . .
C34 C26 H26 120.0 . .
C32 C27 C21 118.3(4) . .
C32 C27 H27 120.9 . .
C21 C27 H27 120.9 . .
N5 C28 C25 123.4(4) . .
N5 C28 H28 118.3 . .
C25 C28 H28 118.3 . .
C90 C29 C36 118.4(4) . .
C90 C29 H29 120.8 . .
C36 C29 H29 120.8 . .
C13 C30 C16 120.1(4) . .
C13 C30 H30 120.0 . .
C16 C30 H30 120.0 . .
C37 C31 C90 118.7(4) . .
C37 C31 H31 120.6 . .
C90 C31 H31 120.6 . .
C27 C32 C14 119.5(4) . .
C27 C32 H32 120.2 . .
C14 C32 H32 120.2 . .
N6 C33 C34 123.1(5) . .
N6 C33 H33 118.5 . .
C34 C33 H33 118.5 . .
C33 C34 C26 118.3(5) . .
C33 C34 H34 120.8 . .
C26 C34 H34 120.8 . .
C77 C35 C8 118.3(4) . .
C77 C35 H35 120.8 . .
C8 C35 H35 120.8 . .
C35 C77 C25 119.8(5) . .
C35 C77 H77 120.1 . .
C25 C77 H77 120.1 . .
N78 C36 N79 117.2(4) . .
N78 C36 C29 123.0(4) . .
N79 C36 C29 119.8(4) . .
N78 C37 C31 123.1(5) . .
N78 C37 H37 118.5 . .
C31 C37 H37 118.5 . .
C26 C38 C15 118.1(5) . .
C26 C38 H38 120.9 . .
C15 C38 H38 120.9 . .
Cl12 Cu3 Cl12 180.0 . 2_565
C82 O1 H1 109.5 . .
O1 C82 C83 108.9(7) . .
O1 C82 H82A 109.9 . .
C83 C82 H82A 109.9 . .
O1 C82 H82B 109.9 . .
C83 C82 H82B 109.9 . .
H82A C82 H82B 108.3 . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 Cl3 2.7575(12) 2_666
La1 Cl3 2.7575(12) .
La1 Cl1 2.7803(12) .
La1 Cl1 2.7803(12) 2_666
La1 Cl2 2.7983(11) .
La1 Cl2 2.7983(11) 2_666
Cu1 N5 2.007(4) .
Cu1 N2 2.018(4) .
Cu1 N1 2.043(4) .
Cu1 N3 2.054(4) .
Cu2 N78 1.993(4) .
Cu2 N6 2.027(4) .
Cu2 N7 2.035(4) .
Cu2 N80 2.076(4) .
N1 C11 1.287(6) .
N1 N55 1.370(5) .
N2 C21 1.331(6) .
N2 C18 1.357(6) .
N80 C19 1.292(5) .
N80 N79 1.372(5) .
N55 C21 1.370(6) .
N55 H55 0.73(6) .
N3 C17 1.294(6) .
N3 N9 1.376(5) .
N4 C15 1.363(6) .
N4 N7 1.369(5) .
N4 H4 0.65(6) .
N5 C8 1.336(6) .
N5 C28 1.353(6) .
N6 C15 1.342(6) .
N6 C33 1.352(6) .
N7 C6 1.295(5) .
C95 C22 1.403(6) .
C95 C10 1.422(6) 2_677
C95 C11 1.460(6) .
N78 C36 1.338(6) .
N78 C37 1.355(6) .
N9 C8 1.374(6) .
N9 H9 1.00(2) .
N79 C36 1.374(5) .
N79 H79 0.99(2) .
C90 C29 1.365(7) .
C90 C31 1.396(7) .
C90 H90 0.9500 .
C6 C9 1.462(6) .
C6 H6 0.9500 .
C7 C24 1.393(6) .
C7 C9 1.416(6) .
C7 C19 1.471(6) 2_656
C8 C35 1.407(6) .
C9 C13 1.402(6) .
C10 C23 1.404(6) .
C10 C95 1.422(6) 2_677
C10 C17 1.461(6) .
C11 H11 0.94(6) .
C12 C23 1.383(6) 2_677
C12 C20 1.394(7) .
C12 H12 0.9500 .
C13 C30 1.384(6) .
C13 H13 0.9500 .
C14 C18 1.378(7) .
C14 C32 1.388(7) .
C14 H14 0.9500 .
C15 C38 1.398(6) .
C16 C24 1.384(6) .
C16 C30 1.390(6) .
C16 H16 0.9500 .
C17 H17 0.88(6) .
C18 H18 0.9500 .
C19 C7 1.471(6) 2_656
C19 H19 0.9500 .
C20 C22 1.375(6) .
C20 H20 0.9500 .
C21 C27 1.402(6) .
C22 H22 0.9500 .
C23 C12 1.383(6) 2_677
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C28 1.375(7) .
C25 C77 1.391(7) .
C25 H25 0.9500 .
C26 C38 1.373(7) .
C26 C34 1.390(8) .
C26 H26 0.9500 .
C27 C32 1.378(6) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C36 1.403(6) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C37 1.370(7) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.372(7) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C77 1.369(7) .
C35 H35 0.9500 .
C77 H77 0.9500 .
C37 H37 0.9500 .
C38 H38 0.9500 .
Cu3 Cl12 2.0953(13) .
Cu3 Cl12 2.0953(13) 2_565
O1 C82 1.391(8) .
O1 H1 0.8400 .
C82 C83 1.507(11) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
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
C6 H6 Cl3 0.95 2.66 3.533(4) 152.9 2_666 y
C25 H25 Cl3 0.95 2.76 3.618(5) 150.6 2_566 y
C28 H28 O1 0.95 2.52 3.319(6) 142.4 2_566 y
C31 H31 Cl1 0.95 2.93 3.639(5) 132.4 2_556 y
O1 H1 Cl1 0.84 2.47 3.194(5) 144.8 . y
C82 H82B Cl3 0.99 2.92 3.629(7) 129.6 . y
N4 H4 Cl3 0.65(6) 2.66(6) 3.284(4) 162(6) 2_666 y
N55 H55 O1 0.73(6) 2.07(6) 2.802(6) 172(6) 1_566 y
N79 H79 Cl2 0.99(2) 2.37(3) 3.313(4) 158(6) 1_545 y
C11 H11 O1 0.94(6) 2.61(5) 3.398(6) 141(4) 1_566 y
C19 H19 Cl1 0.95 2.89 3.675(4) 141.0 2_656 y
N9 H9 Cl2 1.00(2) 2.20(2) 3.197(4) 173(9) . y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C11 N1 N55 C21 172.8(4) . .
Cu1 N1 N55 C21 2.4(5) . .
C15 N4 N7 C6 -178.9(4) . .
C15 N4 N7 Cu2 -16.7(5) . .
C17 N3 N9 C8 -178.5(4) . .
Cu1 N3 N9 C8 14.3(5) . .
C19 N80 N79 C36 -169.2(4) . .
Cu2 N80 N79 C36 -3.5(5) . .
N4 N7 C6 C9 -177.6(4) . .
Cu2 N7 C6 C9 26.5(6) . .
C28 N5 C8 N9 178.1(4) . .
Cu1 N5 C8 N9 7.6(5) . .
C28 N5 C8 C35 -1.9(7) . .
Cu1 N5 C8 C35 -172.5(4) . .
N3 N9 C8 N5 -15.3(6) . .
N3 N9 C8 C35 164.7(4) . .
C24 C7 C9 C13 -0.8(6) . .
C19 C7 C9 C13 177.6(4) 2_656 .
C24 C7 C9 C6 178.4(4) . .
C19 C7 C9 C6 -3.3(6) 2_656 .
N7 C6 C9 C13 6.6(7) . .
N7 C6 C9 C7 -172.5(4) . .
N55 N1 C11 C95 -179.8(4) . .
Cu1 N1 C11 C95 -12.6(7) . .
C22 C95 C11 N1 -26.7(6) . .
C10 C95 C11 N1 152.6(4) 2_677 .
C7 C9 C13 C30 0.3(6) . .
C6 C9 C13 C30 -178.8(4) . .
C33 N6 C15 N4 -175.1(4) . .
Cu2 N6 C15 N4 3.5(5) . .
C33 N6 C15 C38 4.7(7) . .
Cu2 N6 C15 C38 -176.7(4) . .
N7 N4 C15 N6 9.5(6) . .
N7 N4 C15 C38 -170.3(4) . .
N9 N3 C17 C10 -180.0(4) . .
Cu1 N3 C17 C10 -16.9(7) . .
C23 C10 C17 N3 -27.4(6) . .
C95 C10 C17 N3 151.8(4) 2_677 .
C21 N2 C18 C14 2.7(7) . .
Cu1 N2 C18 C14 178.2(4) . .
C32 C14 C18 N2 0.9(7) . .
N79 N80 C19 C7 -176.4(4) . 2_656
Cu2 N80 C19 C7 22.7(6) . 2_656
C23 C12 C20 C22 1.0(7) 2_677 .
C18 N2 C21 N55 174.8(4) . .
Cu1 N2 C21 N55 -1.4(5) . .
C18 N2 C21 C27 -4.4(6) . .
Cu1 N2 C21 C27 179.4(3) . .
N1 N55 C21 N2 -0.7(6) . .
N1 N55 C21 C27 178.5(4) . .
C12 C20 C22 C95 0.4(7) . .
C10 C95 C22 C20 -0.8(6) 2_677 .
C11 C95 C22 C20 178.5(4) . .
C95 C10 C23 C12 -1.5(6) 2_677 2_677
C17 C10 C23 C12 177.8(4) . 2_677
C30 C16 C24 C7 0.3(7) . .
C9 C7 C24 C16 0.5(6) . .
C19 C7 C24 C16 -177.9(4) 2_656 .
N2 C21 C27 C32 2.6(7) . .
N55 C21 C27 C32 -176.6(4) . .
C8 N5 C28 C25 2.3(7) . .
Cu1 N5 C28 C25 171.0(4) . .
C77 C25 C28 N5 -1.2(8) . .
C31 C90 C29 C36 1.1(7) . .
C9 C13 C30 C16 0.6(7) . .
C24 C16 C30 C13 -0.9(7) . .
C29 C90 C31 C37 0.4(7) . .
C21 C27 C32 C14 1.0(7) . .
C18 C14 C32 C27 -2.7(7) . .
C15 N6 C33 C34 -3.4(7) . .
Cu2 N6 C33 C34 178.3(4) . .
N6 C33 C34 C26 0.2(8) . .
C38 C26 C34 C33 1.8(8) . .
N5 C8 C35 C77 0.5(7) . .
N9 C8 C35 C77 -179.5(4) . .
C8 C35 C77 C25 0.6(7) . .
C28 C25 C77 C35 -0.2(8) . .
C37 N78 C36 N79 -178.1(4) . .
Cu2 N78 C36 N79 -9.8(5) . .
C37 N78 C36 C29 1.4(6) . .
Cu2 N78 C36 C29 169.6(3) . .
N80 N79 C36 N78 9.2(6) . .
N80 N79 C36 C29 -170.3(4) . .
C90 C29 C36 N78 -2.1(7) . .
C90 C29 C36 N79 177.3(4) . .
C36 N78 C37 C31 0.3(7) . .
Cu2 N78 C37 C31 -165.8(4) . .
C90 C31 C37 N78 -1.2(7) . .
C34 C26 C38 C15 -0.7(8) . .
N6 C15 C38 C26 -2.7(7) . .
N4 C15 C38 C26 177.0(5) . .
