#------------------------------------------------------------------------------
#$Date: 2020-12-04 08:04:18 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/13/4311328.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_4311328
loop_
_publ_author_name
'Hiromi Ohi'
'Yoshimitsu Tachi'
'Shinobu Itoh'
_publ_section_title
;
 Supramolecular and Coordination Polymer Complexes Supported by a Tripodal
 Tripyridine Ligand Containing a 1,3,5-Triethylbenzene Spacer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4561
_journal_page_last               4563
_journal_paper_doi               10.1021/ic049468j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C35 H45 Cl2 Cu N3 O '
_chemical_formula_sum            'C35 H45 Cl2 Cu N3 O'
_chemical_formula_weight         658.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.00(8)
_cell_angle_beta                 106.5(1)
_cell_angle_gamma                93.84(8)
_cell_formula_units_Z            2
_cell_length_a                   8.93(2)
_cell_length_b                   12.95(2)
_cell_length_c                   14.98(3)
_cell_measurement_reflns_used    7377
_cell_measurement_temperature    161.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1655(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9904
_diffrn_measured_fraction_theta_max 0.9904
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16179
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             694.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       -58(16)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     428
_refine_ls_number_reflns         4944
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo² + 0.5000σ(Fo²) + 0.2000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0350
_reflns_number_gt                4907
_reflns_number_total             7536
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic049468jsi20040426_042522_2.cif
_cod_data_source_block           '_([CuII(L)Cl2]_CH3CH2OH)n'
_cod_depositor_comments
;

2020-11-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1316.42
_cod_original_formula_moiety         'C70 H90 Cl4 Cu2 N6 O2 '
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1654(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C70 H90 Cl4 Cu2 N6 O2 '
_cod_database_code               4311328
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu(1) Cu 0.5000 1.0000 0.0000 0.0229(1) Uani 1.00 1 d . . .
Cu(2) Cu 1.0000 1.5000 0.0000 0.0213(1) Uani 1.00 1 d . . .
Cl(1) Cl 0.6517 0.9355 0.1296 0.0331(2) Uani 1.00 1 d . . .
Cl(2) Cl 1.1303 1.3727 0.0775 0.0328(2) Uani 1.00 1 d . . .
O(1) O 0.3081 0.0034 0.5507 0.489(7) Uani 1.00 1 d . . .
N(1) N 0.1320 1.6899 0.2676 0.0384(7) Uani 1.00 1 d . . .
N(2) N 0.3159 0.9806 0.0490 0.0234(5) Uani 1.00 1 d . . .
N(3) N 0.7968 1.4275 0.0013 0.0237(5) Uani 1.00 1 d . . .
C(1) C 0.5224 1.4345 0.3338 0.0229(6) Uani 1.00 1 d . . .
C(2) C 0.4662 1.3314 0.3080 0.0233(6) Uani 1.00 1 d . . .
C(3) C 0.5519 1.2666 0.2683 0.0232(6) Uani 1.00 1 d . . .
C(4) C 0.6909 1.3058 0.2513 0.0246(6) Uani 1.00 1 d . . .
C(5) C 0.7428 1.4107 0.2729 0.0243(6) Uani 1.00 1 d . . .
C(6) C 0.6607 1.4747 0.3162 0.0241(6) Uani 1.00 1 d . . .
C(7) C 0.3144 1.2884 0.3242 0.0264(7) Uani 1.00 1 d . . .
C(8) C 0.3416 1.2349 0.4158 0.0336(7) Uani 1.00 1 d . . .
C(9) C 0.7860 1.2333 0.2129 0.0306(7) Uani 1.00 1 d . . .
C(10) C 0.9042 1.1856 0.2909 0.0447(9) Uani 1.00 1 d . . .
C(11) C 0.7234 1.5854 0.3477 0.0303(7) Uani 1.00 1 d . . .
C(12) C 0.8384 1.5931 0.4455 0.0382(8) Uani 1.00 1 d . . .
C(13) C 0.4307 1.5055 0.3763 0.0251(6) Uani 1.00 1 d . . .
C(14) C 0.3181 1.5623 0.3020 0.0278(7) Uani 1.00 1 d . . .
C(15) C 0.2340 1.6447 0.3359 0.0279(7) Uani 1.00 1 d . . .
C(16) C 0.2587 1.6737 0.4291 0.0351(8) Uani 1.00 1 d . . .
C(17) C 0.1832 1.7539 0.4532 0.049(1) Uani 1.00 1 d . . .
C(18) C 0.0798 1.8014 0.3835 0.056(1) Uani 1.00 1 d . . .
C(19) C 0.0573 1.7662 0.2929 0.049(1) Uani 1.00 1 d . . .
C(20) C 0.4871 1.1563 0.2368 0.0255(6) Uani 1.00 1 d . . .
C(21) C 0.3854 1.1501 0.1341 0.0254(6) Uani 1.00 1 d . . .
C(22) C 0.2817 1.0515 0.1060 0.0237(6) Uani 1.00 1 d . . .
C(23) C 0.1514 1.0338 0.1378 0.0306(7) Uani 1.00 1 d . . .
C(24) C 0.0551 0.9433 0.1114 0.0328(7) Uani 1.00 1 d . . .
C(25) C 0.0920 0.8711 0.0534 0.0320(7) Uani 1.00 1 d . . .
C(26) C 0.2218 0.8924 0.0239 0.0291(7) Uani 1.00 1 d . . .
C(27) C 0.8773 1.4593 0.2414 0.0283(7) Uani 1.00 1 d . . .
C(28) C 0.8168 1.5158 0.1508 0.0292(7) Uani 1.00 1 d . . .
C(29) C 0.7272 1.4469 0.0675 0.0258(6) Uani 1.00 1 d . . .
C(30) C 0.5753 1.4043 0.0580 0.0301(7) Uani 1.00 1 d . . .
C(31) C 0.4991 1.3384 -0.0183 0.0328(7) Uani 1.00 1 d . . .
C(32) C 0.5740 1.3168 -0.0841 0.0330(7) Uani 1.00 1 d . . .
C(33) C 0.7226 1.3630 -0.0727 0.0281(7) Uani 1.00 1 d . . .
C(34) C 0.5112 0.1121 0.6640 0.124(3) Uani 1.00 1 d . . .
C(35) C 0.3983 0.0537 0.6009 0.260(5) Uani 1.00 1 d . . .
H(1) H 0.2509 1.3439 0.3259 0.033(1) Uiso 1.00 1 c . . .
H(2) H 0.2613 1.2400 0.2742 0.032(1) Uiso 1.00 1 c . . .
H(3) H 0.3945 1.2829 0.4661 0.042(1) Uiso 1.00 1 c . . .
H(4) H 0.2445 1.2093 0.4241 0.042(1) Uiso 1.00 1 c . . .
H(5) H 0.4044 1.1788 0.4143 0.042(1) Uiso 1.00 1 c . . .
H(6) H 0.7175 1.1797 0.1744 0.038(1) Uiso 1.00 1 c . . .
H(7) H 0.8406 1.2709 0.1768 0.038(1) Uiso 1.00 1 c . . .
H(8) H 0.8498 1.1480 0.3271 0.055(1) Uiso 1.00 1 c . . .
H(9) H 0.9630 1.1400 0.2659 0.056(1) Uiso 1.00 1 c . . .
H(10) H 0.9731 1.2391 0.3293 0.056(1) Uiso 1.00 1 c . . .
H(11) H 0.7749 1.6124 0.3050 0.038(1) Uiso 1.00 1 c . . .
H(12) H 0.6383 1.6254 0.3483 0.038(1) Uiso 1.00 1 c . . .
H(13) H 0.9242 1.5537 0.4449 0.046(1) Uiso 1.00 1 c . . .
H(14) H 0.8756 1.6633 0.4640 0.046(1) Uiso 1.00 1 c . . .
H(15) H 0.7874 1.5658 0.4882 0.046(1) Uiso 1.00 1 c . . .
H(16) H 0.5015 1.5551 0.4186 0.031(1) Uiso 1.00 1 c . . .
H(17) H 0.3723 1.4658 0.4090 0.031(1) Uiso 1.00 1 c . . .
H(18) H 0.3768 1.5938 0.2649 0.034(1) Uiso 1.00 1 c . . .
H(19) H 0.2414 1.5120 0.2646 0.034(1) Uiso 1.00 1 c . . .
H(20) H 0.3273 1.6376 0.4760 0.043(1) Uiso 1.00 1 c . . .
H(21) H 0.2024 1.7771 0.5166 0.062(2) Uiso 1.00 1 c . . .
H(22) H 0.0250 1.8571 0.3978 0.074(2) Uiso 1.00 1 c . . .
H(23) H -0.0162 1.7978 0.2449 0.062(2) Uiso 1.00 1 c . . .
H(24) H 0.4248 1.1320 0.2749 0.031(1) Uiso 1.00 1 c . . .
H(25) H 0.5716 1.1137 0.2424 0.031(1) Uiso 1.00 1 c . . .
H(26) H 0.3211 1.2066 0.1257 0.032(1) Uiso 1.00 1 c . . .
H(27) H 0.4527 1.1560 0.0952 0.032(1) Uiso 1.00 1 c . . .
H(28) H 0.1283 1.0848 0.1779 0.038(1) Uiso 1.00 1 c . . .
H(29) H -0.0341 0.9312 0.1333 0.041(1) Uiso 1.00 1 c . . .
H(30) H 0.0288 0.8078 0.0342 0.038(1) Uiso 1.00 1 c . . .
H(31) H 0.2473 0.8428 -0.0165 0.035(1) Uiso 1.00 1 c . . .
H(32) H 0.9387 1.4061 0.2298 0.034(1) Uiso 1.00 1 c . . .
H(33) H 0.9402 1.5067 0.2894 0.034(1) Uiso 1.00 1 c . . .
H(34) H 0.9036 1.5505 0.1365 0.036(1) Uiso 1.00 1 c . . .
H(35) H 0.7492 1.5653 0.1618 0.037(1) Uiso 1.00 1 c . . .
H(36) H 0.5245 1.4208 0.1039 0.037(1) Uiso 1.00 1 c . . .
H(37) H 0.3960 1.3087 -0.0250 0.038(1) Uiso 1.00 1 c . . .
H(38) H 0.5249 1.2704 -0.1364 0.038(1) Uiso 1.00 1 c . . .
H(39) H 0.7746 1.3491 -0.1186 0.034(1) Uiso 1.00 1 c . . .
H(40) H 0.5136 0.0849 0.7224 0.154(3) Uiso 1.00 1 c . . .
H(41) H 0.4687 0.1777 0.6601 0.154(3) Uiso 1.00 1 c . . .
H(42) H 0.6147 0.1199 0.6584 0.154(3) Uiso 1.00 1 c . . .
H(43) H 0.4579 -0.0045 0.6169 0.264(7) Uiso 1.00 1 c . . .
H(44) H 0.4258 0.0868 0.5514 0.264(7) Uiso 1.00 1 c . . .
H(45) H 0.2326 0.0250 0.5657 0.49(1) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl(1) Cu(1) N(2) 89.995770 yes . . .
Cl(2) Cu(2) N(3) 90.435483 yes . . .
C(35) O(1) H(45) 96.198404 no . . .
C(15) N(1) C(19) 117.185562 yes . . .
C(22) N(2) C(26) 118.688438 yes . . .
C(22) N(2) Cu(1) 122.736103 yes . . .
C(26) N(2) Cu(1) 118.575300 yes . . .
C(29) N(3) C(33) 119.720867 yes . . .
C(29) N(3) Cu(2) 122.993384 yes . . .
C(33) N(3) Cu(2) 117.035007 yes . . .
C(2) C(1) C(6) 120.381327 yes . . .
C(2) C(1) C(13) 120.310205 yes . . .
C(6) C(1) C(13) 119.229110 yes . . .
C(3) C(2) C(7) 119.584963 yes . . .
C(3) C(2) C(1) 119.733971 yes . . .
C(7) C(2) C(1) 120.672242 yes . . .
C(4) C(3) C(20) 120.067400 yes . . .
C(4) C(3) C(2) 120.263314 yes . . .
C(20) C(3) C(2) 119.489777 yes . . .
C(5) C(4) C(9) 120.713487 yes . . .
C(5) C(4) C(3) 119.829896 yes . . .
C(9) C(4) C(3) 119.423204 yes . . .
C(6) C(5) C(27) 118.716191 yes . . .
C(6) C(5) C(4) 119.971487 yes . . .
C(27) C(5) C(4) 121.016799 yes . . .
C(11) C(6) C(1) 119.807051 yes . . .
C(11) C(6) C(5) 120.459975 yes . . .
C(1) C(6) C(5) 119.682325 yes . . .
C(8) C(7) H(1) 108.213257 no . . .
C(8) C(7) H(2) 108.961769 no . . .
C(8) C(7) C(2) 112.392138 yes . . .
H(1) C(7) H(2) 109.460557 no . . .
H(1) C(7) C(2) 108.684330 no . . .
H(2) C(7) C(2) 109.091408 no . . .
H(3) C(8) H(4) 109.469230 no . . .
H(3) C(8) H(5) 109.474487 no . . .
H(3) C(8) C(7) 109.392792 no . . .
H(4) C(8) H(5) 109.472577 no . . .
H(4) C(8) C(7) 110.369291 no . . .
H(5) C(8) C(7) 108.644382 no . . .
C(10) C(9) H(6) 109.166601 no . . .
C(10) C(9) H(7) 108.742919 no . . .
C(10) C(9) C(4) 111.030960 yes . . .
H(6) C(9) H(7) 109.459822 no . . .
H(6) C(9) C(4) 109.189618 no . . .
H(7) C(9) C(4) 109.230791 no . . .
H(8) C(10) H(9) 109.475497 no . . .
H(8) C(10) H(10) 109.461010 no . . .
H(8) C(10) C(9) 108.876232 no . . .
H(9) C(10) H(10) 109.475441 no . . .
H(9) C(10) C(9) 110.237300 no . . .
H(10) C(10) C(9) 109.298716 no . . .
C(12) C(11) H(11) 109.148664 no . . .
C(12) C(11) H(12) 108.378881 no . . .
C(12) C(11) C(6) 111.881675 yes . . .
H(11) C(11) H(12) 109.455393 no . . .
H(11) C(11) C(6) 108.940405 no . . .
H(12) C(11) C(6) 109.007424 no . . .
H(13) C(12) H(14) 109.486370 no . . .
H(13) C(12) H(15) 109.461914 no . . .
H(13) C(12) C(11) 108.617191 no . . .
H(14) C(12) H(15) 109.465954 no . . .
H(14) C(12) C(11) 110.418859 no . . .
H(15) C(12) C(11) 109.371916 no . . .
C(14) C(13) H(16) 108.784275 no . . .
C(14) C(13) H(17) 108.757046 no . . .
C(14) C(13) C(1) 111.350194 yes . . .
H(16) C(13) H(17) 109.463500 no . . .
H(16) C(13) C(1) 109.211155 no . . .
H(17) C(13) C(1) 109.250987 no . . .
C(15) C(14) H(18) 107.911180 no . . .
C(15) C(14) H(19) 107.899838 no . . .
C(15) C(14) C(13) 116.569297 yes . . .
H(18) C(14) H(19) 109.453888 no . . .
H(18) C(14) C(13) 107.295161 no . . .
H(19) C(14) C(13) 107.582451 no . . .
C(16) C(15) N(1) 122.020147 yes . . .
C(16) C(15) C(14) 123.812474 yes . . .
N(1) C(15) C(14) 114.163959 yes . . .
C(17) C(16) H(20) 120.392602 no . . .
C(17) C(16) C(15) 119.615763 yes . . .
H(20) C(16) C(15) 119.989891 no . . .
C(18) C(17) H(21) 120.462773 no . . .
C(18) C(17) C(16) 118.669229 yes . . .
H(21) C(17) C(16) 120.863251 no . . .
C(19) C(18) H(22) 120.759423 no . . .
C(19) C(18) C(17) 118.433661 yes . . .
H(22) C(18) C(17) 120.806435 no . . .
H(23) C(19) N(1) 117.541013 no . . .
H(23) C(19) C(18) 118.451250 no . . .
N(1) C(19) C(18) 124.007550 yes . . .
C(21) C(20) H(24) 109.142045 no . . .
C(21) C(20) H(25) 108.989871 no . . .
C(21) C(20) C(3) 110.630811 yes . . .
H(24) C(20) H(25) 109.445689 no . . .
H(24) C(20) C(3) 109.391728 no . . .
H(25) C(20) C(3) 109.222891 no . . .
C(22) C(21) H(26) 108.434182 no . . .
C(22) C(21) H(27) 108.829298 no . . .
C(22) C(21) C(20) 113.489286 yes . . .
H(26) C(21) H(27) 109.451012 no . . .
H(26) C(21) C(20) 108.017023 no . . .
H(27) C(21) C(20) 108.565648 no . . .
C(23) C(22) N(2) 120.178990 yes . . .
C(23) C(22) C(21) 120.687781 yes . . .
N(2) C(22) C(21) 119.130779 yes . . .
C(24) C(23) H(28) 119.918435 no . . .
C(24) C(23) C(22) 120.764257 yes . . .
H(28) C(23) C(22) 119.316976 no . . .
C(25) C(24) H(29) 120.807543 no . . .
C(25) C(24) C(23) 118.450574 yes . . .
H(29) C(24) C(23) 120.740707 no . . .
C(26) C(25) H(30) 120.719131 no . . .
C(26) C(25) C(24) 118.510924 yes . . .
H(30) C(25) C(24) 120.769929 no . . .
H(31) C(26) N(2) 117.885200 no . . .
H(31) C(26) C(25) 118.709462 no . . .
N(2) C(26) C(25) 123.405188 yes . . .
C(28) C(27) H(32) 108.319045 no . . .
C(28) C(27) H(33) 109.810129 no . . .
C(28) C(27) C(5) 111.303688 yes . . .
H(32) C(27) H(33) 109.461418 no . . .
H(32) C(27) C(5) 108.779914 no . . .
H(33) C(27) C(5) 109.137782 no . . .
C(29) C(28) H(34) 108.203826 no . . .
C(29) C(28) H(35) 108.000206 no . . .
C(29) C(28) C(27) 114.741657 yes . . .
H(34) C(28) H(35) 109.458547 no . . .
H(34) C(28) C(27) 108.781591 no . . .
H(35) C(28) C(27) 107.573633 no . . .
C(30) C(29) N(3) 120.299717 yes . . .
C(30) C(29) C(28) 121.712620 yes . . .
N(3) C(29) C(28) 117.986439 yes . . .
C(31) C(30) H(36) 120.218423 no . . .
C(31) C(30) C(29) 119.758243 yes . . .
H(36) C(30) C(29) 120.023157 no . . .
C(32) C(31) H(37) 120.543954 no . . .
C(32) C(31) C(30) 119.177476 yes . . .
H(37) C(31) C(30) 120.278109 no . . .
C(33) C(32) H(38) 120.567954 no . . .
C(33) C(32) C(31) 118.811632 yes . . .
H(38) C(32) C(31) 120.618178 no . . .
H(39) C(33) N(3) 118.575710 no . . .
H(39) C(33) C(32) 119.255596 no . . .
N(3) C(33) C(32) 122.168541 yes . . .
C(35) C(34) H(40) 105.347027 no . . .
C(35) C(34) H(41) 101.743418 no . . .
C(35) C(34) H(42) 120.769335 no . . .
H(40) C(34) H(41) 109.480416 no . . .
H(40) C(34) H(42) 109.466647 no . . .
H(41) C(34) H(42) 109.472509 no . . .
H(43) C(35) H(44) 109.461016 no . . .
H(43) C(35) O(1) 88.945026 no . . .
H(43) C(35) C(34) 88.957666 no . . .
H(44) C(35) O(1) 90.529306 no . . .
H(44) C(35) C(34) 90.821751 no . . .
O(1) C(35) C(34) 177.791503 yes . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu(1) Cl(1) 2.251249 yes . .
Cu(1) N(2) 1.986371 yes . .
Cu(2) Cl(2) 2.245399 yes . .
Cu(2) N(3) 1.991502 yes . .
O(1) C(35) 1.090433 yes . .
O(1) H(45) 0.830256 no . .
N(1) C(15) 1.342271 yes . .
N(1) C(19) 1.331090 yes . .
N(2) C(22) 1.341016 yes . .
N(2) C(26) 1.346590 yes . .
N(3) C(29) 1.336297 yes . .
N(3) C(33) 1.345950 yes . .
C(1) C(2) 1.396011 yes . .
C(1) C(6) 1.405692 yes . .
C(1) C(13) 1.508996 yes . .
C(2) C(3) 1.396932 yes . .
C(2) C(7) 1.517192 yes . .
C(3) C(4) 1.402802 yes . .
C(3) C(20) 1.512905 yes . .
C(4) C(5) 1.402664 yes . .
C(4) C(9) 1.509666 yes . .
C(5) C(6) 1.399206 yes . .
C(5) C(27) 1.517598 yes . .
C(6) C(11) 1.511714 yes . .
C(7) C(8) 1.524125 yes . .
C(7) H(1) 0.949975 no . .
C(7) H(2) 0.950033 no . .
C(8) H(3) 0.950039 no . .
C(8) H(4) 0.949978 no . .
C(8) H(5) 0.949952 no . .
C(9) C(10) 1.516352 yes . .
C(9) H(6) 0.949986 no . .
C(9) H(7) 0.949987 no . .
C(10) H(8) 0.950107 no . .
C(10) H(9) 0.950040 no . .
C(10) H(10) 0.950041 no . .
C(11) C(12) 1.526952 yes . .
C(11) H(11) 0.950050 no . .
C(11) H(12) 0.949956 no . .
C(12) H(13) 0.949997 no . .
C(12) H(14) 0.950017 no . .
C(12) H(15) 0.950158 no . .
C(13) C(14) 1.520325 yes . .
C(13) H(16) 0.950012 no . .
C(13) H(17) 0.950005 no . .
C(14) C(15) 1.499280 yes . .
C(14) H(18) 0.949987 no . .
C(14) H(19) 0.949994 no . .
C(15) C(16) 1.383871 yes . .
C(16) C(17) 1.367473 yes . .
C(16) H(20) 0.950038 no . .
C(17) C(18) 1.375607 yes . .
C(17) H(21) 0.950043 no . .
C(18) C(19) 1.370845 yes . .
C(18) H(22) 0.949984 no . .
C(19) H(23) 0.950019 no . .
C(20) C(21) 1.543467 yes . .
C(20) H(24) 0.950025 no . .
C(20) H(25) 0.950000 no . .
C(21) C(22) 1.499940 yes . .
C(21) H(26) 0.950066 no . .
C(21) H(27) 0.950055 no . .
C(22) C(23) 1.384805 yes . .
C(23) C(24) 1.381189 yes . .
C(23) H(28) 0.949971 no . .
C(24) C(25) 1.372756 yes . .
C(24) H(29) 0.949987 no . .
C(25) C(26) 1.367716 yes . .
C(25) H(30) 0.949981 no . .
C(26) H(31) 0.950018 no . .
C(27) C(28) 1.541024 yes . .
C(27) H(32) 0.950037 no . .
C(27) H(33) 0.950049 no . .
C(28) C(29) 1.500067 yes . .
C(28) H(34) 0.950104 no . .
C(28) H(35) 0.949968 no . .
C(29) C(30) 1.396462 yes . .
C(30) C(31) 1.382528 yes . .
C(30) H(36) 0.950062 no . .
C(31) C(32) 1.369718 yes . .
C(31) H(37) 0.950033 no . .
C(32) C(33) 1.380355 yes . .
C(32) H(38) 0.949973 no . .
C(33) H(39) 0.949964 no . .
C(34) C(35) 1.337223 yes . .
C(34) H(40) 0.949943 no . .
C(34) H(41) 0.949975 no . .
C(34) H(42) 0.950017 no . .
C(35) H(43) 0.949987 no . .
C(35) H(44) 0.949979 no . .
