#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:20:36 +0100 (jue 24 de mar de 2016) $
#$Revision: 179686 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000869.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_7000869
loop_
_publ_author_name
'Ehrhart, Jérôme'
'Planeix, Jean-Marc'
'Kyritsakas-Gruber, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Synthesis and structural studies of metallamacrotricycles based on a
 metacyclophane in 1,3-alternate conformation bearing four imidazolyl
 units
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2552
_journal_page_last               2557
_journal_paper_doi               10.1039/b816053h
_journal_year                    2009
_chemical_formula_moiety         '4(C56 H64 Cl4 Cu2 N8), 9(C H Cl3), 10(H2 O)'
_chemical_formula_sum            'C233 H285 Cl43 Cu8 N32 O10'
_chemical_formula_weight         5726.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.011(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   16.9105(11)
_cell_length_b                   17.1432(13)
_cell_length_c                   25.9620(19)
_cell_measurement_reflns_used    1982
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      2.38
_cell_volume                     7525.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.1702
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48792
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.9076
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2950
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.935
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         15935
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.3804
_refine_ls_R_factor_gt           0.1534
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.8947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3893
_refine_ls_wR_factor_ref         0.4897
_reflns_number_gt                4085
_reflns_number_total             15935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816053h.txt
_cod_data_source_block           4-CuCl2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7000869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.82427(12) 0.09461(14) 0.76462(8) 0.0576(7) Uani 1 1 d . . .
Cl1 Cl 0.8945(3) 0.0196(3) 0.7111(2) 0.0784(17) Uani 1 1 d . . .
Cl2 Cl 0.8092(3) 0.1204(4) 0.84858(17) 0.0843(18) Uani 1 1 d . . .
Cu2 Cu 0.67422(12) 0.16277(13) 0.25121(8) 0.0520(7) Uani 1 1 d . . .
Cl3 Cl 0.6053(2) 0.0782(3) 0.29959(19) 0.0649(14) Uani 1 1 d . . .
Cl4 Cl 0.6957(3) 0.2133(3) 0.17287(17) 0.0698(15) Uani 1 1 d . . .
C1 C 0.8237(10) 0.3080(10) 0.5408(7) 0.049(5) Uani 1 1 d . . .
C2 C 0.8586(9) 0.3251(10) 0.5878(6) 0.043(4) Uani 1 1 d . . .
C3 C 0.9264(10) 0.2913(10) 0.6048(6) 0.051(5) Uani 1 1 d . . .
C4 C 0.9602(9) 0.2326(9) 0.5740(6) 0.041(4) Uani 1 1 d . . .
C5 C 0.9250(9) 0.2109(9) 0.5267(5) 0.039(4) Uani 1 1 d . . .
C6 C 0.8600(8) 0.2493(9) 0.5085(6) 0.036(4) Uani 1 1 d . . .
C7 C 0.8203(10) 0.3896(12) 0.6209(7) 0.076(6) Uani 1 1 d . . .
H7A H 0.8034 0.3672 0.6536 0.114 Uiso 1 1 calc R . .
H7B H 0.7743 0.4112 0.6023 0.114 Uiso 1 1 calc R . .
H7C H 0.8589 0.4312 0.6276 0.114 Uiso 1 1 calc R . .
C8 C 0.9670(9) 0.3175(11) 0.6533(6) 0.054(5) Uani 1 1 d . . .
H8A H 1.0242 0.3059 0.6512 0.065 Uiso 1 1 calc R . .
H8B H 0.9609 0.3746 0.6569 0.065 Uiso 1 1 calc R . .
N1 N 0.9354(7) 0.2793(9) 0.6985(5) 0.042(3) Uani 1 1 d . . .
C9 C 0.9002(10) 0.2112(13) 0.6990(6) 0.056(5) Uani 1 1 d . . .
H9 H 0.8903 0.1804 0.6691 0.068 Uiso 1 1 calc R . .
N2 N 0.8795(8) 0.1901(8) 0.7471(5) 0.056(4) Uani 1 1 d . . .
C10 C 0.9058(9) 0.2513(11) 0.7785(6) 0.049(5) Uani 1 1 d . . .
H10 H 0.9009 0.2541 0.8148 0.058 Uiso 1 1 calc R . .
C11 C 0.9393(10) 0.3058(11) 0.7483(7) 0.052(5) Uani 1 1 d . . .
H11 H 0.9615 0.3539 0.7596 0.062 Uiso 1 1 calc R . .
C12 C 1.0359(9) 0.1898(11) 0.5939(7) 0.063(5) Uani 1 1 d . . .
H12A H 1.0216 0.1381 0.6069 0.095 Uiso 1 1 calc R . .
H12B H 1.0609 0.2203 0.6216 0.095 Uiso 1 1 calc R . .
H12C H 1.0730 0.1839 0.5655 0.095 Uiso 1 1 calc R . .
C13 C 0.8306(10) 0.2358(10) 0.4535(5) 0.054(5) Uani 1 1 d . . .
H13A H 0.7819 0.2050 0.4538 0.081 Uiso 1 1 calc R . .
H13B H 0.8711 0.2077 0.4343 0.081 Uiso 1 1 calc R . .
H13C H 0.8201 0.2862 0.4368 0.081 Uiso 1 1 calc R . .
C14 C 0.9642(10) 0.1445(10) 0.4959(6) 0.052(5) Uani 1 1 d . . .
H14A H 0.9995 0.1691 0.4705 0.062 Uiso 1 1 calc R . .
H14B H 0.9984 0.1148 0.5202 0.062 Uiso 1 1 calc R . .
C15 C 0.9120(8) 0.0853(8) 0.4666(6) 0.033(4) Uani 1 1 d . . .
C16 C 0.9263(9) 0.0690(10) 0.4152(5) 0.041(4) Uani 1 1 d . . .
C17 C 0.8845(8) 0.0084(10) 0.3896(5) 0.040(4) Uani 1 1 d . . .
C18 C 0.8262(8) -0.0298(9) 0.4140(6) 0.039(4) Uani 1 1 d . . .
C19 C 0.8128(8) -0.0124(9) 0.4658(6) 0.033(4) Uani 1 1 d . . .
C20 C 0.8573(8) 0.0411(9) 0.4936(5) 0.030(4) Uani 1 1 d . . .
C21 C 0.9884(9) 0.1168(11) 0.3857(6) 0.058(5) Uani 1 1 d . . .
H21A H 0.9982 0.1662 0.4036 0.088 Uiso 1 1 calc R . .
H21B H 0.9686 0.1273 0.3507 0.088 Uiso 1 1 calc R . .
H21C H 1.0378 0.0871 0.3840 0.088 Uiso 1 1 calc R . .
C22 C 0.9083(10) -0.0098(10) 0.3351(6) 0.048(5) Uani 1 1 d . . .
H22A H 0.9662 -0.0033 0.3323 0.058 Uiso 1 1 calc R . .
H22B H 0.8954 -0.0649 0.3273 0.058 Uiso 1 1 calc R . .
N3 N 0.8683(7) 0.0408(8) 0.2972(5) 0.043(3) Uani 1 1 d . . .
C23 C 0.7921(9) 0.0660(9) 0.2976(6) 0.042(4) Uani 1 1 d . . .
H23 H 0.7568 0.0565 0.3250 0.050 Uiso 1 1 calc R . .
N4 N 0.7734(7) 0.1045(8) 0.2565(5) 0.044(4) Uani 1 1 d . . .
C24 C 0.8388(10) 0.1050(10) 0.2263(7) 0.052(5) Uani 1 1 d . . .
H24 H 0.8418 0.1286 0.1933 0.062 Uiso 1 1 calc R . .
C25 C 0.8995(12) 0.0659(11) 0.2512(6) 0.060(5) Uani 1 1 d . . .
H25 H 0.9516 0.0579 0.2393 0.072 Uiso 1 1 calc R . .
C26 C 0.7753(10) -0.0901(10) 0.3845(6) 0.057(5) Uani 1 1 d . . .
H26A H 0.7197 -0.0742 0.3852 0.085 Uiso 1 1 calc R . .
H26B H 0.7813 -0.1413 0.4009 0.085 Uiso 1 1 calc R . .
H26C H 0.7925 -0.0931 0.3487 0.085 Uiso 1 1 calc R . .
C27 C 0.8514(10) 0.0472(10) 0.5525(6) 0.053(5) Uani 1 1 d . . .
H27A H 0.9047 0.0509 0.5678 0.079 Uiso 1 1 calc R . .
H27B H 0.8249 0.0007 0.5658 0.079 Uiso 1 1 calc R . .
H27C H 0.8210 0.0937 0.5614 0.079 Uiso 1 1 calc R . .
C28 C 0.7490(8) -0.0619(9) 0.4944(6) 0.044(4) Uani 1 1 d . . .
H28A H 0.7197 -0.0924 0.4679 0.053 Uiso 1 1 calc R . .
H28B H 0.7776 -0.0998 0.5166 0.053 Uiso 1 1 calc R . .
C29 C 0.6871(9) -0.0209(10) 0.5281(5) 0.038(4) Uani 1 1 d . . .
C30 C 0.6733(9) -0.0479(10) 0.5779(6) 0.044(4) Uani 1 1 d . . .
C31 C 0.6129(9) -0.0155(10) 0.6069(6) 0.042(4) Uani 1 1 d . . .
C32 C 0.5715(9) 0.0520(11) 0.5881(6) 0.047(5) Uani 1 1 d . . .
C33 C 0.5860(9) 0.0789(10) 0.5386(6) 0.043(4) Uani 1 1 d . . .
C34 C 0.6398(9) 0.0411(9) 0.5081(6) 0.038(4) Uani 1 1 d . . .
C35 C 0.7195(10) -0.1201(11) 0.5991(6) 0.060(5) Uani 1 1 d . . .
H35A H 0.7019 -0.1320 0.6340 0.090 Uiso 1 1 calc R . .
H35B H 0.7763 -0.1085 0.6000 0.090 Uiso 1 1 calc R . .
H35C H 0.7094 -0.1651 0.5767 0.090 Uiso 1 1 calc R . .
C36 C 0.5906(9) -0.0490(11) 0.6592(6) 0.052(5) Uani 1 1 d . . .
H36A H 0.5326 -0.0454 0.6631 0.062 Uiso 1 1 calc R . .
H36B H 0.6055 -0.1048 0.6606 0.062 Uiso 1 1 calc R . .
N5 N 0.6296(7) -0.0079(7) 0.7015(4) 0.038(3) Uani 1 1 d . . .
C37 C 0.7044(9) 0.0099(10) 0.7045(6) 0.047(5) Uani 1 1 d . . .
H37 H 0.7414 0.0011 0.6780 0.056 Uiso 1 1 calc R . .
N6 N 0.7214(7) 0.0416(8) 0.7492(5) 0.051(4) Uani 1 1 d . . .
C38 C 0.6547(9) 0.0422(12) 0.7775(7) 0.060(5) Uani 1 1 d . . .
H38 H 0.6499 0.0602 0.8119 0.072 Uiso 1 1 calc R . .
C39 C 0.5955(11) 0.0117(10) 0.7467(6) 0.054(5) Uani 1 1 d . . .
H39 H 0.5415 0.0056 0.7553 0.064 Uiso 1 1 calc R . .
C40 C 0.5078(10) 0.0887(11) 0.6222(6) 0.058(5) Uani 1 1 d . . .
H40A H 0.5093 0.1456 0.6187 0.087 Uiso 1 1 calc R . .
H40B H 0.5179 0.0743 0.6582 0.087 Uiso 1 1 calc R . .
H40C H 0.4555 0.0695 0.6113 0.087 Uiso 1 1 calc R . .
C41 C 0.6485(10) 0.0634(11) 0.4512(6) 0.058(5) Uani 1 1 d . . .
H41A H 0.5961 0.0730 0.4358 0.087 Uiso 1 1 calc R . .
H41B H 0.6743 0.0207 0.4328 0.087 Uiso 1 1 calc R . .
H41C H 0.6807 0.1107 0.4487 0.087 Uiso 1 1 calc R . .
C42 C 0.5365(9) 0.1453(11) 0.5165(6) 0.056(5) Uani 1 1 d . . .
H42A H 0.5028 0.1233 0.4885 0.067 Uiso 1 1 calc R . .
H42B H 0.5005 0.1628 0.5439 0.067 Uiso 1 1 calc R . .
C43 C 0.5763(9) 0.2166(9) 0.4954(6) 0.037(4) Uani 1 1 d . . .
C44 C 0.5407(9) 0.2544(10) 0.4507(6) 0.046(4) Uani 1 1 d . . .
C45 C 0.5770(11) 0.3204(9) 0.4308(6) 0.045(4) Uani 1 1 d . . .
C46 C 0.6502(10) 0.3464(11) 0.4497(7) 0.054(5) Uani 1 1 d . . .
C47 C 0.6799(9) 0.3132(9) 0.4949(6) 0.040(4) Uani 1 1 d . . .
C48 C 0.6428(9) 0.2502(10) 0.5180(6) 0.040(4) Uani 1 1 d . . .
C49 C 0.4641(9) 0.2240(11) 0.4268(7) 0.065(6) Uani 1 1 d . . .
H49A H 0.4253 0.2156 0.4538 0.097 Uiso 1 1 calc R . .
H49B H 0.4742 0.1745 0.4091 0.097 Uiso 1 1 calc R . .
H49C H 0.4433 0.2622 0.4019 0.097 Uiso 1 1 calc R . .
C50 C 0.5371(10) 0.3603(11) 0.3831(7) 0.058(5) Uani 1 1 d . . .
H50A H 0.4792 0.3526 0.3844 0.070 Uiso 1 1 calc R . .
H50B H 0.5476 0.4171 0.3845 0.070 Uiso 1 1 calc R . .
N7 N 0.5660(8) 0.3293(10) 0.3345(5) 0.058(4) Uani 1 1 d . . .
C51 C 0.6047(11) 0.2628(10) 0.3264(7) 0.054(5) Uani 1 1 d . . .
H51 H 0.6203 0.2273 0.3528 0.065 Uiso 1 1 calc R . .
N8 N 0.6184(7) 0.2529(8) 0.2781(5) 0.044(3) Uani 1 1 d . . .
C52 C 0.5897(10) 0.3204(13) 0.2539(8) 0.069(6) Uani 1 1 d . . .
H52 H 0.5928 0.3301 0.2180 0.083 Uiso 1 1 calc R . .
C53 C 0.5560(11) 0.3715(15) 0.2887(8) 0.083(7) Uani 1 1 d . . .
H53 H 0.5328 0.4212 0.2830 0.099 Uiso 1 1 calc R . .
C54 C 0.6901(10) 0.4162(11) 0.4236(7) 0.062(5) Uani 1 1 d . . .
H54A H 0.6965 0.4587 0.4485 0.093 Uiso 1 1 calc R . .
H54B H 0.6572 0.4339 0.3944 0.093 Uiso 1 1 calc R . .
H54C H 0.7421 0.4003 0.4112 0.093 Uiso 1 1 calc R . .
C55 C 0.6742(10) 0.2204(10) 0.5696(5) 0.052(5) Uani 1 1 d . . .
H55A H 0.7124 0.1784 0.5638 0.078 Uiso 1 1 calc R . .
H55B H 0.6303 0.2004 0.5898 0.078 Uiso 1 1 calc R . .
H55C H 0.7003 0.2631 0.5884 0.078 Uiso 1 1 calc R . .
C56 C 0.7514(9) 0.3524(9) 0.5209(6) 0.044(4) Uani 1 1 d . . .
H56A H 0.7710 0.3915 0.4961 0.052 Uiso 1 1 calc R . .
H56B H 0.7308 0.3820 0.5505 0.052 Uiso 1 1 calc R . .
C57 C 0.701(2) 0.168(3) 0.9601(15) 0.087 Uani 0.50 1 d P . .
H57 H 0.7336 0.1726 0.9286 0.104 Uiso 0.50 1 calc PR . .
Cl5 Cl 0.6906(6) 0.0694(7) 0.9721(4) 0.087 Uani 0.50 1 d P . .
Cl6 Cl 0.6347(6) 0.2210(6) 0.9524(6) 0.103(4) Uani 0.50 1 d P . .
Cl7 Cl 0.7646(6) 0.2072(7) 1.0164(4) 0.087 Uani 0.50 1 d P . .
C58 C 0.533(3) 0.982(3) 0.0817(12) 0.10(2) Uani 0.50 1 d P . .
H58 H 0.4870 1.0126 0.0680 0.124 Uiso 0.50 1 calc PR . .
Cl8 Cl 0.6048(6) 1.0467(7) 0.1018(4) 0.081(3) Uani 0.50 1 d P . .
Cl9 Cl 0.5611(5) 0.9173(5) 0.0344(3) 0.045(2) Uani 0.50 1 d P . .
Cl10 Cl 0.5005(6) 0.9276(8) 0.1362(3) 0.094(4) Uani 0.50 1 d P . .
C59 C 0.6811(12) 0.8260(12) 0.2371(8) 0.080(7) Uani 1 1 d . . .
H59 H 0.7200 0.7961 0.2587 0.096 Uiso 1 1 calc R . .
Cl11 Cl 0.7262(4) 0.9194(4) 0.2205(3) 0.122(3) Uani 1 1 d . . .
Cl12 Cl 0.6005(5) 0.8419(6) 0.2725(4) 0.169(4) Uani 1 1 d . . .
Cl13 Cl 0.6652(4) 0.7749(4) 0.1801(2) 0.100(2) Uani 1 1 d . . .
C61 C 0.143(5) 0.204(3) 0.253(3) 0.087 Uani 0.25 1 d PD . .
H61 H 0.1032 0.1672 0.2381 0.104 Uiso 0.25 1 calc PR . .
Cl15 Cl 0.2199(12) 0.1646(12) 0.2519(7) 0.087 Uani 0.25 1 d PD . .
Cl14 Cl 0.1562(12) 0.2798(12) 0.2073(6) 0.087 Uani 0.25 1 d PD . .
Cl17 Cl 0.1092(11) 0.2397(13) 0.2991(6) 0.087 Uani 0.25 1 d PD . .
O1 O 0.9251(7) 0.9492(8) 0.9015(7) 0.176(10) Uani 1 1 d . . .
O2 O 0.0407(11) 0.8282(11) 0.8935(8) 0.176(10) Uani 1 1 d . . .
O3 O 0.5539(12) 0.5692(12) 0.4721(14) 0.176(10) Uani 0.50 1 d P . .
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'
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 N6 139.3(6) . . ?
N2 Cu1 Cl2 97.2(4) . . ?
N6 Cu1 Cl2 99.8(4) . . ?
N2 Cu1 Cl1 94.3(4) . . ?
N6 Cu1 Cl1 94.8(4) . . ?
Cl2 Cu1 Cl1 141.6(2) . . ?
N8 Cu2 N4 143.2(6) . . ?
N8 Cu2 Cl4 96.1(4) . . ?
N4 Cu2 Cl4 96.2(4) . . ?
N8 Cu2 Cl3 93.0(4) . . ?
N4 Cu2 Cl3 94.8(4) . . ?
Cl4 Cu2 Cl3 147.7(2) . . ?
C2 C1 C6 118.7(15) . . ?
C2 C1 C56 121.6(15) . . ?
C6 C1 C56 119.6(15) . . ?
C3 C2 C1 123.2(15) . . ?
C3 C2 C7 118.9(14) . . ?
C1 C2 C7 117.8(15) . . ?
C2 C3 C4 117.9(14) . . ?
C2 C3 C8 121.6(16) . . ?
C4 C3 C8 120.4(15) . . ?
C5 C4 C3 120.9(14) . . ?
C5 C4 C12 119.9(14) . . ?
C3 C4 C12 119.2(14) . . ?
C6 C5 C4 120.3(15) . . ?
C6 C5 C14 121.9(13) . . ?
C4 C5 C14 117.9(14) . . ?
C5 C6 C1 118.8(14) . . ?
C5 C6 C13 120.1(14) . . ?
C1 C6 C13 120.9(14) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C3 112.0(14) . . ?
N1 C8 H8A 109.2 . . ?
C3 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C3 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C9 N1 C11 107.4(15) . . ?
C9 N1 C8 125.7(14) . . ?
C11 N1 C8 126.9(15) . . ?
N1 C9 N2 111.9(16) . . ?
N1 C9 H9 124.1 . . ?
N2 C9 H9 124.1 . . ?
C9 N2 C10 104.7(15) . . ?
C9 N2 Cu1 125.1(13) . . ?
C10 N2 Cu1 130.2(12) . . ?
C11 C10 N2 108.3(14) . . ?
C11 C10 H10 125.8 . . ?
N2 C10 H10 125.8 . . ?
C10 C11 N1 107.8(15) . . ?
C10 C11 H11 126.1 . . ?
N1 C11 H11 126.1 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C5 119.6(13) . . ?
C15 C14 H14A 107.4 . . ?
C5 C14 H14A 107.4 . . ?
C15 C14 H14B 107.4 . . ?
C5 C14 H14B 107.4 . . ?
H14A C14 H14B 107.0 . . ?
C16 C15 C20 120.1(13) . . ?
C16 C15 C14 120.0(13) . . ?
C20 C15 C14 119.4(13) . . ?
C15 C16 C17 120.3(14) . . ?
C15 C16 C21 120.1(14) . . ?
C17 C16 C21 119.6(13) . . ?
C18 C17 C16 119.9(13) . . ?
C18 C17 C22 123.3(15) . . ?
C16 C17 C22 116.8(13) . . ?
C17 C18 C19 118.7(14) . . ?
C17 C18 C26 119.9(14) . . ?
C19 C18 C26 121.4(14) . . ?
C20 C19 C18 123.1(14) . . ?
C20 C19 C28 119.1(13) . . ?
C18 C19 C28 117.6(13) . . ?
C19 C20 C15 117.4(13) . . ?
C19 C20 C27 121.3(13) . . ?
C15 C20 C27 121.2(13) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C17 112.3(12) . . ?
N3 C22 H22A 109.1 . . ?
C17 C22 H22A 109.1 . . ?
N3 C22 H22B 109.1 . . ?
C17 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C23 N3 C25 106.5(14) . . ?
C23 N3 C22 127.4(12) . . ?
C25 N3 C22 125.8(14) . . ?
N4 C23 N3 112.0(13) . . ?
N4 C23 H23 124.0 . . ?
N3 C23 H23 124.0 . . ?
C23 N4 C24 106.9(14) . . ?
C23 N4 Cu2 121.1(11) . . ?
C24 N4 Cu2 131.1(12) . . ?
N4 C24 C25 109.3(15) . . ?
N4 C24 H24 125.4 . . ?
C25 C24 H24 125.4 . . ?
C24 C25 N3 105.3(15) . . ?
C24 C25 H25 127.3 . . ?
N3 C25 H25 127.3 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C19 120.1(12) . . ?
C29 C28 H28A 107.3 . . ?
C19 C28 H28A 107.3 . . ?
C29 C28 H28B 107.3 . . ?
C19 C28 H28B 107.3 . . ?
H28A C28 H28B 106.9 . . ?
C30 C29 C34 118.9(14) . . ?
C30 C29 C28 120.0(14) . . ?
C34 C29 C28 121.0(13) . . ?
C31 C30 C29 120.2(15) . . ?
C31 C30 C35 119.5(15) . . ?
C29 C30 C35 120.0(14) . . ?
C30 C31 C32 119.7(14) . . ?
C30 C31 C36 121.7(15) . . ?
C32 C31 C36 118.6(14) . . ?
C33 C32 C31 119.2(14) . . ?
C33 C32 C40 122.2(14) . . ?
C31 C32 C40 118.5(14) . . ?
C34 C33 C32 120.2(14) . . ?
C34 C33 C42 120.1(14) . . ?
C32 C33 C42 119.4(13) . . ?
C33 C34 C29 121.0(14) . . ?
C33 C34 C41 120.7(15) . . ?
C29 C34 C41 118.3(13) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 C31 112.0(13) . . ?
N5 C36 H36A 109.2 . . ?
C31 C36 H36A 109.2 . . ?
N5 C36 H36B 109.2 . . ?
C31 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C37 N5 C39 108.5(13) . . ?
C37 N5 C36 125.9(13) . . ?
C39 N5 C36 125.4(14) . . ?
N5 C37 N6 110.3(14) . . ?
N5 C37 H37 124.9 . . ?
N6 C37 H37 124.9 . . ?
C37 N6 C38 108.2(15) . . ?
C37 N6 Cu1 122.8(12) . . ?
C38 N6 Cu1 128.2(13) . . ?
N6 C38 C39 106.8(17) . . ?
N6 C38 H38 126.6 . . ?
C39 C38 H38 126.6 . . ?
N5 C39 C38 106.3(15) . . ?
N5 C39 H39 126.9 . . ?
C38 C39 H39 126.9 . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C32 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C33 120.0(13) . . ?
C43 C42 H42A 107.3 . . ?
C33 C42 H42A 107.3 . . ?
C43 C42 H42B 107.3 . . ?
C33 C42 H42B 107.3 . . ?
H42A C42 H42B 106.9 . . ?
C48 C43 C44 118.5(15) . . ?
C48 C43 C42 123.3(14) . . ?
C44 C43 C42 118.1(14) . . ?
C45 C44 C43 118.7(15) . . ?
C45 C44 C49 120.4(15) . . ?
C43 C44 C49 120.9(16) . . ?
C44 C45 C46 121.6(15) . . ?
C44 C45 C50 117.7(15) . . ?
C46 C45 C50 120.5(16) . . ?
C47 C46 C45 118.1(17) . . ?
C47 C46 C54 122.4(15) . . ?
C45 C46 C54 119.2(15) . . ?
C46 C47 C48 121.6(15) . . ?
C46 C47 C56 117.6(15) . . ?
C48 C47 C56 120.6(14) . . ?
C43 C48 C47 120.5(14) . . ?
C43 C48 C55 120.2(15) . . ?
C47 C48 C55 119.2(14) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 C45 112.3(14) . . ?
N7 C50 H50A 109.1 . . ?
C45 C50 H50A 109.1 . . ?
N7 C50 H50B 109.1 . . ?
C45 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
C51 N7 C53 111.1(17) . . ?
C51 N7 C50 128.3(15) . . ?
C53 N7 C50 120.6(18) . . ?
N8 C51 N7 111.3(16) . . ?
N8 C51 H51 124.4 . . ?
N7 C51 H51 124.4 . . ?
C51 N8 C52 105.1(16) . . ?
C51 N8 Cu2 123.4(12) . . ?
C52 N8 Cu2 131.5(13) . . ?
C53 C52 N8 111.9(17) . . ?
C53 C52 H52 124.0 . . ?
N8 C52 H52 124.0 . . ?
C52 C53 N7 100.5(19) . . ?
C52 C53 H53 129.7 . . ?
N7 C53 H53 129.7 . . ?
C46 C54 H54A 109.5 . . ?
C46 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C46 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C55 H55A 109.5 . . ?
C48 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C48 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C1 C56 C47 123.7(14) . . ?
C1 C56 H56A 106.4 . . ?
C47 C56 H56A 106.4 . . ?
C1 C56 H56B 106.4 . . ?
C47 C56 H56B 106.4 . . ?
H56A C56 H56B 106.5 . . ?
Cl6 C57 Cl5 124(3) . . ?
Cl6 C57 Cl7 108(3) . . ?
Cl5 C57 Cl7 105(2) . . ?
Cl6 C57 H57 106.3 . . ?
Cl5 C57 H57 106.3 . . ?
Cl7 C57 H57 106.3 . . ?
Cl8 C58 Cl9 115(2) . . ?
Cl8 C58 Cl10 109(2) . . ?
Cl9 C58 Cl10 109(3) . . ?
Cl8 C58 H58 107.9 . . ?
Cl9 C58 H58 107.9 . . ?
Cl10 C58 H58 107.9 . . ?
Cl12 C59 Cl13 115.7(13) . . ?
Cl12 C59 Cl11 109.5(11) . . ?
Cl13 C59 Cl11 107.5(11) . . ?
Cl12 C59 H59 108.0 . . ?
Cl13 C59 H59 108.0 . . ?
Cl11 C59 H59 108.0 . . ?
Cl15 C61 Cl17 124(6) . . ?
Cl15 C61 Cl14 102(3) . . ?
Cl17 C61 Cl14 107(4) . . ?
Cl15 C61 H61 107.3 . . ?
Cl17 C61 H61 107.3 . . ?
Cl14 C61 H61 107.3 . . ?
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 1.943(15) . ?
Cu1 N6 1.997(13) . ?
Cu1 Cl2 2.243(5) . ?
Cu1 Cl1 2.248(5) . ?
Cu2 N8 1.947(13) . ?
Cu2 N4 1.955(13) . ?
Cu2 Cl4 2.246(5) . ?
Cu2 Cl3 2.256(5) . ?
C1 C2 1.38(2) . ?
C1 C6 1.45(2) . ?
C1 C56 1.52(2) . ?
C2 C3 1.35(2) . ?
C2 C7 1.55(2) . ?
C3 C4 1.41(2) . ?
C3 C8 1.49(2) . ?
C4 C5 1.406(19) . ?
C4 C12 1.56(2) . ?
C5 C6 1.36(2) . ?
C5 C14 1.55(2) . ?
C6 C13 1.521(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.45(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 C9 1.31(2) . ?
N1 C11 1.372(19) . ?
C9 N2 1.352(19) . ?
C9 H9 0.9500 . ?
N2 C10 1.397(19) . ?
C10 C11 1.35(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.54(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.389(18) . ?
C15 C20 1.395(18) . ?
C16 C17 1.42(2) . ?
C16 C21 1.55(2) . ?
C17 C18 1.35(2) . ?
C17 C22 1.509(18) . ?
C18 C19 1.402(19) . ?
C18 C26 1.54(2) . ?
C19 C20 1.381(19) . ?
C19 C28 1.568(19) . ?
C20 C27 1.538(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N3 1.468(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N3 C23 1.359(17) . ?
N3 C25 1.383(18) . ?
C23 N4 1.289(18) . ?
C23 H23 0.9500 . ?
N4 C24 1.367(18) . ?
C24 C25 1.38(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.546(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.40(2) . ?
C29 C34 1.42(2) . ?
C30 C31 1.39(2) . ?
C30 C35 1.56(2) . ?
C31 C32 1.43(2) . ?
C31 C36 1.53(2) . ?
C32 C33 1.39(2) . ?
C32 C40 1.54(2) . ?
C33 C34 1.377(19) . ?
C33 C42 1.52(2) . ?
C34 C41 1.54(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N5 1.453(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N5 C37 1.303(17) . ?
N5 C39 1.360(18) . ?
C37 N6 1.311(18) . ?
C37 H37 0.9500 . ?
N6 C38 1.355(18) . ?
C38 C39 1.37(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.50(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.38(2) . ?
C43 C44 1.45(2) . ?
C44 C45 1.39(2) . ?
C44 C49 1.52(2) . ?
C45 C46 1.40(2) . ?
C45 C50 1.56(2) . ?
C46 C47 1.39(2) . ?
C46 C54 1.54(2) . ?
C47 C48 1.39(2) . ?
C47 C56 1.53(2) . ?
C48 C55 1.52(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 N7 1.46(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
N7 C51 1.33(2) . ?
N7 C53 1.40(2) . ?
C51 N8 1.290(19) . ?
C51 H51 0.9500 . ?
N8 C52 1.40(2) . ?
C52 C53 1.39(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 Cl6 1.45(4) . ?
C57 Cl5 1.73(5) . ?
C57 Cl7 1.92(4) . ?
C57 H57 1.0000 . ?
C58 Cl8 1.72(6) . ?
C58 Cl9 1.73(4) . ?
C58 Cl10 1.79(4) . ?
C58 H58 1.0000 . ?
C59 Cl12 1.679(19) . ?
C59 Cl13 1.74(2) . ?
C59 Cl11 1.83(2) . ?
C59 H59 1.0000 . ?
C61 Cl15 1.46(7) . ?
C61 Cl17 1.47(7) . ?
C61 Cl14 1.77(2) . ?
C61 H61 1.0000 . ?
