#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:01:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180000 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/94/7029453.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_7029453
loop_
_publ_author_name
'Grosshauser, Michael'
'Comba, Peter'
'Kim, Jee Young'
'Ohto, Keisuke'
'Thuéry, Pierre'
'Lee, Young Hoon'
'Kim, Yang'
'Harrowfield, Jack'
_publ_section_title
;
 Ferro- and antiferromagnetic coupling in a chlorido-bridged, tetranuclear
 Cu(ii) complex.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5662
_journal_page_last               5666
_journal_paper_doi               10.1039/c4dt00305e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C72 H86 Cl8 Cu4 N14 O30'
_chemical_formula_weight         2165.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.994(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3110(15)
_cell_length_b                   8.0645(4)
_cell_length_c                   44.562(3)
_cell_measurement_reflns_used    71127
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.81
_cell_volume                     8365.8(9)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and five ω scans with 2° steps (607 frames)'
_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  0.1056
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            71127
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light blue'
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         7875
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1152P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1964
_reflns_number_gt                5259
_reflns_number_total             7875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00305e2.cif
_cod_data_source_block           (Cu4L2Cl4)(ClO4)4.2H2O
_cod_original_cell_volume        8365.9(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7029453
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu1 Cu 0.25633(3) 0.78515(8) 0.038692(13) 0.0410(2) Uani 1 1 d .
Cu2 Cu 0.29500(3) 0.63129(8) 0.141542(13) 0.0371(2) Uani 1 1 d .
Cl1 Cl 0.28470(6) 0.55596(17) 0.01472(3) 0.0463(4) Uani 1 1 d .
Cl2 Cl 0.26726(6) 0.54384(17) 0.09608(3) 0.0482(4) Uani 1 1 d .
Cl3 Cl 0.10994(7) 1.17017(19) 0.13153(4) 0.0590(4) Uani 1 1 d .
Cl4 Cl 0.50064(12) 0.5384(3) 0.01700(6) 0.0499(7) Uani 0.50 1 d P
Cl5 Cl 0.5000 0.3639(2) 0.2500 0.0484(5) Uani 1 2 d S
O1 O 0.37138(14) 0.9490(4) 0.22894(7) 0.0365(8) Uani 1 1 d .
H1 H 0.3521 1.0112 0.2442 0.044 Uiso 1 1 d R
O2 O 0.37209(15) 1.1666(4) 0.19539(7) 0.0388(8) Uani 1 1 d .
H2 H 0.3929 1.1949 0.2096 0.047 Uiso 1 1 d R
O3 O 0.26571(15) 1.0857(5) 0.23660(7) 0.0439(9) Uani 1 1 d .
O4 O 0.22065(15) 1.1686(4) 0.19397(7) 0.0395(8) Uani 1 1 d .
O5 O 0.48392(15) 1.0214(5) 0.17057(8) 0.0449(9) Uani 1 1 d .
O6 O 0.47967(14) 0.8427(4) 0.20858(7) 0.0389(8) Uani 1 1 d .
O7 O 0.0818(3) 1.2274(9) 0.15533(14) 0.123(2) Uani 1 1 d U
O8 O 0.0741(3) 1.1662(11) 0.10563(13) 0.129(3) Uani 1 1 d .
O9 O 0.1605(2) 1.2627(6) 0.12705(14) 0.0987(19) Uani 1 1 d .
O10 O 0.1276(2) 1.0037(7) 0.13583(14) 0.1038(18) Uani 1 1 d .
O11 O 0.4729(2) 0.6180(6) -0.00643(10) 0.0753(13) Uani 1 1 d .
O12 O 0.4656(4) 0.5154(12) 0.0448(2) 0.083(3) Uani 0.50 1 d P
O13 O 0.5483(4) 0.6393(12) 0.0266(2) 0.080(3) Uani 0.50 1 d P
O14 O 0.5466(2) 0.4657(6) 0.24256(10) 0.0858(16) Uani 1 1 d .
O15 O 0.48262(18) 0.2615(5) 0.22480(9) 0.0608(11) Uani 1 1 d .
O16 O -0.0345(3) 1.3138(12) 0.09239(16) 0.159(3) Uani 1 1 d U
H16A H -0.0051 1.3065 0.1020 0.193 Uiso 1 1 d R
H16B H -0.0309 1.2527 0.0736 0.193 Uiso 1 1 d R
N1 N 0.23309(17) 0.9870(5) 0.06275(8) 0.0373(10) Uani 1 1 d .
N2 N 0.1776(2) 0.7064(6) 0.04703(9) 0.0450(11) Uani 1 1 d .
N3 N 0.32808(19) 0.9151(5) 0.03546(9) 0.0419(10) Uani 1 1 d .
N4 N 0.31751(17) 0.9120(5) 0.13747(8) 0.0338(9) Uani 1 1 d .
N5 N 0.31953(16) 0.6659(5) 0.18550(8) 0.0332(9) Uani 1 1 d .
N6 N 0.21755(18) 0.6738(5) 0.15756(9) 0.0378(10) Uani 1 1 d .
N7 N 0.37483(18) 0.5448(5) 0.14046(9) 0.0387(10) Uani 1 1 d .
C1 C 0.1701(2) 0.9976(7) 0.05668(11) 0.0453(13) Uani 1 1 d .
H1A H 0.1617 1.0440 0.0369 0.054 Uiso 1 1 calc R
H1B H 0.1534 1.0694 0.0713 0.054 Uiso 1 1 calc R
C2 C 0.1447(2) 0.8259(7) 0.05845(12) 0.0469(14) Uani 1 1 d .
C3 C 0.0923(2) 0.7910(9) 0.06940(13) 0.0567(16) Uani 1 1 d .
H3 H 0.0703 0.8754 0.0772 0.068 Uiso 1 1 calc R
C4 C 0.0722(3) 0.6288(9) 0.06881(14) 0.0612(17) Uani 1 1 d .
H4 H 0.0369 0.6021 0.0763 0.073 Uiso 1 1 calc R
C5 C 0.1060(3) 0.5093(9) 0.05679(13) 0.0618(17) Uani 1 1 d .
H5 H 0.0933 0.3999 0.0559 0.074 Uiso 1 1 calc R
C6 C 0.1588(3) 0.5503(7) 0.04599(12) 0.0498(15) Uani 1 1 d .
H6 H 0.1813 0.4681 0.0379 0.060 Uiso 1 1 calc R
C7 C 0.2633(2) 1.1316(7) 0.05018(11) 0.0428(13) Uani 1 1 d .
H7A H 0.2667 1.2196 0.0650 0.051 Uiso 1 1 calc R
H7B H 0.2417 1.1736 0.0326 0.051 Uiso 1 1 calc R
C8 C 0.3224(2) 1.0776(7) 0.04165(11) 0.0421(13) Uani 1 1 d .
C9 C 0.3669(3) 1.1908(7) 0.03920(12) 0.0511(15) Uani 1 1 d .
H9 H 0.3621 1.3033 0.0430 0.061 Uiso 1 1 calc R
C10 C 0.4196(3) 1.1257(9) 0.03066(13) 0.0597(17) Uani 1 1 d .
H10 H 0.4510 1.1958 0.0290 0.072 Uiso 1 1 calc R
C11 C 0.4251(3) 0.9622(8) 0.02477(13) 0.0542(15) Uani 1 1 d .
H11 H 0.4600 0.9200 0.0191 0.065 Uiso 1 1 calc R
C12 C 0.3792(2) 0.8594(8) 0.02725(11) 0.0492(15) Uani 1 1 d .
H12 H 0.3834 0.7472 0.0231 0.059 Uiso 1 1 calc R
C13 C 0.2452(2) 0.9718(6) 0.09576(10) 0.0352(11) Uani 1 1 d .
H13A H 0.2261 0.8735 0.1028 0.042 Uiso 1 1 calc R
H13B H 0.2289 1.0669 0.1056 0.042 Uiso 1 1 calc R
C14 C 0.3087(2) 0.9607(6) 0.10521(10) 0.0381(12) Uani 1 1 d .
H14A H 0.3270 0.8798 0.0928 0.046 Uiso 1 1 calc R
H14B H 0.3267 1.0674 0.1021 0.046 Uiso 1 1 calc R
C15 C 0.3791(2) 0.9351(6) 0.14590(10) 0.0353(11) Uani 1 1 d .
H15A H 0.3893 1.0503 0.1428 0.042 Uiso 1 1 calc R
H15B H 0.4016 0.8680 0.1328 0.042 Uiso 1 1 calc R
C16 C 0.3947(2) 0.8875(6) 0.17876(10) 0.0315(10) Uani 1 1 d .
C17 C 0.3823(2) 0.7038(6) 0.18644(11) 0.0344(11) Uani 1 1 d .
H17 H 0.3985 0.6807 0.2067 0.041 Uiso 1 1 calc R
C18 C 0.2801(2) 0.7913(6) 0.19740(10) 0.0340(11) Uani 1 1 d .
H18 H 0.2810 0.7805 0.2193 0.041 Uiso 1 1 calc R
C19 C 0.2957(2) 0.9745(6) 0.18957(10) 0.0343(11) Uani 1 1 d .
C20 C 0.2842(2) 1.0177(6) 0.15657(10) 0.0345(11) Uani 1 1 d .
H20A H 0.2436 1.0041 0.1512 0.041 Uiso 1 1 calc R
H20B H 0.2942 1.1328 0.1533 0.041 Uiso 1 1 calc R
C21 C 0.3118(2) 0.5079(6) 0.20197(12) 0.0442(13) Uani 1 1 d .
H21A H 0.3351 0.4231 0.1936 0.066 Uiso 1 1 calc R
H21B H 0.2722 0.4754 0.2002 0.066 Uiso 1 1 calc R
H21C H 0.3233 0.5231 0.2228 0.066 Uiso 1 1 calc R
C22 C 0.2195(2) 0.7446(6) 0.18489(10) 0.0344(11) Uani 1 1 d .
C23 C 0.1711(2) 0.7700(6) 0.20033(12) 0.0399(12) Uani 1 1 d .
H23 H 0.1736 0.8194 0.2192 0.048 Uiso 1 1 calc R
C24 C 0.1186(2) 0.7217(6) 0.18767(12) 0.0431(13) Uani 1 1 d .
H24 H 0.0850 0.7404 0.1975 0.052 Uiso 1 1 calc R
C25 C 0.1172(2) 0.6453(7) 0.16011(12) 0.0451(13) Uani 1 1 d .
H25 H 0.0826 0.6072 0.1513 0.054 Uiso 1 1 calc R
C26 C 0.1674(2) 0.6254(6) 0.14557(12) 0.0417(12) Uani 1 1 d .
H26 H 0.1659 0.5763 0.1267 0.050 Uiso 1 1 calc R
C27 C 0.4087(2) 0.5859(6) 0.16481(11) 0.0388(12) Uani 1 1 d .
C28 C 0.4638(2) 0.5239(6) 0.16859(12) 0.0418(12) Uani 1 1 d .
H28 H 0.4867 0.5537 0.1854 0.050 Uiso 1 1 calc R
C29 C 0.4847(2) 0.4194(7) 0.14778(13) 0.0500(14) Uani 1 1 d .
H29 H 0.5214 0.3749 0.1505 0.060 Uiso 1 1 calc R
C30 C 0.4504(2) 0.3804(7) 0.12247(13) 0.0517(14) Uani 1 1 d .
H30 H 0.4639 0.3123 0.1076 0.062 Uiso 1 1 calc R
C31 C 0.3959(2) 0.4450(7) 0.12000(12) 0.0453(13) Uani 1 1 d .
H31 H 0.3725 0.4176 0.1032 0.054 Uiso 1 1 calc R
C32 C 0.3597(2) 0.9981(6) 0.19912(10) 0.0342(11) Uani 1 1 d .
C33 C 0.2592(2) 1.0836(6) 0.20946(11) 0.0347(11) Uani 1 1 d .
C34 C 0.1804(2) 1.2637(7) 0.21047(12) 0.0460(13) Uani 1 1 d .
H34A H 0.1560 1.1897 0.2209 0.069 Uiso 1 1 calc R
H34B H 0.1573 1.3309 0.1968 0.069 Uiso 1 1 calc R
H34C H 0.2010 1.3336 0.2247 0.069 Uiso 1 1 calc R
C35 C 0.4578(2) 0.9249(6) 0.18466(11) 0.0362(11) Uani 1 1 d .
C36 C 0.5386(2) 0.8775(7) 0.21780(12) 0.0463(13) Uani 1 1 d .
H36A H 0.5616 0.8770 0.2005 0.069 Uiso 1 1 calc R
H36B H 0.5526 0.7943 0.2318 0.069 Uiso 1 1 calc R
H36C H 0.5411 0.9844 0.2273 0.069 Uiso 1 1 calc R
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
N3 Cu1 N2 165.48(19) . .
N3 Cu1 N1 82.22(17) . .
N2 Cu1 N1 83.32(18) . .
N3 Cu1 Cl1 97.44(14) . .
N2 Cu1 Cl1 97.08(14) . .
N1 Cu1 Cl1 176.48(11) . .
N7 Cu2 N6 158.27(17) . .
N7 Cu2 N5 81.67(16) . .
N6 Cu2 N5 81.17(16) . .
N7 Cu2 Cl2 95.46(12) . .
N6 Cu2 Cl2 98.92(12) . .
N5 Cu2 Cl2 169.19(12) . .
N7 Cu2 N4 97.12(16) . .
N6 Cu2 N4 94.13(16) . .
N5 Cu2 N4 83.60(14) . .
Cl2 Cu2 N4 107.14(10) . .
Cu1 Cl1 Cu1 86.13(5) . 7_565
O7 Cl3 O8 111.2(4) . .
O7 Cl3 O10 111.5(5) . .
O8 Cl3 O10 104.4(4) . .
O7 Cl3 O9 111.8(3) . .
O8 Cl3 O9 111.3(4) . .
O10 Cl3 O9 106.3(3) . .
O11 Cl4 O13 107.0(5) . .
O11 Cl4 O11 110.2(3) . 5_665
O13 Cl4 O11 104.4(5) . 5_665
O11 Cl4 O12 115.2(4) . .
O13 Cl4 O12 105.5(6) . .
O11 Cl4 O12 113.6(5) 5_665 .
O11 Cl4 Cl4 58.9(3) . 5_665
O13 Cl4 Cl4 118.0(5) . 5_665
O11 Cl4 Cl4 51.3(2) 5_665 5_665
O12 Cl4 Cl4 136.0(5) . 5_665
O14 Cl5 O14 109.1(5) 2_655 .
O14 Cl5 O15 109.8(3) 2_655 2_655
O14 Cl5 O15 109.1(3) . 2_655
O14 Cl5 O15 109.1(3) 2_655 .
O14 Cl5 O15 109.8(3) . .
O15 Cl5 O15 109.8(4) 2_655 .
C32 O1 H1 116.3 . .
C32 O2 H2 107.5 . .
C33 O4 C34 117.4(4) . .
C35 O6 C36 116.7(4) . .
Cl4 O11 Cl4 69.8(3) . 5_665
H16A O16 H16B 107.0 . .
C1 N1 C7 111.8(4) . .
C1 N1 C13 108.7(4) . .
C7 N1 C13 111.6(4) . .
C1 N1 Cu1 103.8(3) . .
C7 N1 Cu1 106.5(3) . .
C13 N1 Cu1 114.3(3) . .
C6 N2 C2 119.7(5) . .
C6 N2 Cu1 126.7(4) . .
C2 N2 Cu1 113.0(4) . .
C12 N3 C8 118.7(5) . .
C12 N3 Cu1 127.3(4) . .
C8 N3 Cu1 114.0(4) . .
C20 N4 C15 108.6(4) . .
C20 N4 C14 111.0(4) . .
C15 N4 C14 107.1(4) . .
C20 N4 Cu2 113.2(3) . .
C15 N4 Cu2 108.8(3) . .
C14 N4 Cu2 108.1(3) . .
C18 N5 C21 108.4(4) . .
C18 N5 C17 118.4(4) . .
C21 N5 C17 107.8(4) . .
C18 N5 Cu2 106.8(3) . .
C21 N5 Cu2 108.9(3) . .
C17 N5 Cu2 106.3(3) . .
C26 N6 C22 118.7(5) . .
C26 N6 Cu2 126.9(4) . .
C22 N6 Cu2 114.0(3) . .
C31 N7 C27 118.6(4) . .
C31 N7 Cu2 127.5(3) . .
C27 N7 Cu2 113.7(3) . .
N1 C1 C2 109.0(4) . .
N1 C1 H1A 109.9 . .
C2 C1 H1A 109.9 . .
N1 C1 H1B 109.9 . .
C2 C1 H1B 109.9 . .
H1A C1 H1B 108.3 . .
N2 C2 C3 121.6(6) . .
N2 C2 C1 113.8(5) . .
C3 C2 C1 124.6(6) . .
C2 C3 C4 119.6(6) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 117.9(6) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
C4 C5 C6 120.5(6) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
N2 C6 C5 120.7(6) . .
N2 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
N1 C7 C8 108.9(4) . .
N1 C7 H7A 109.9 . .
C8 C7 H7A 109.9 . .
N1 C7 H7B 109.9 . .
C8 C7 H7B 109.9 . .
H7A C7 H7B 108.3 . .
N3 C8 C9 122.7(5) . .
N3 C8 C7 115.6(5) . .
C9 C8 C7 121.6(5) . .
C8 C9 C10 116.2(6) . .
C8 C9 H9 121.9 . .
C10 C9 H9 121.9 . .
C11 C10 C9 120.6(6) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C12 119.7(6) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
N3 C12 C11 122.1(6) . .
N3 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
N1 C13 C14 114.2(4) . .
N1 C13 H13A 108.7 . .
C14 C13 H13A 108.7 . .
N1 C13 H13B 108.7 . .
C14 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
N4 C14 C13 111.4(4) . .
N4 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
N4 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
N4 C15 C16 112.8(4) . .
N4 C15 H15A 109.0 . .
C16 C15 H15A 109.0 . .
N4 C15 H15B 109.0 . .
C16 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C35 C16 C32 108.9(4) . .
C35 C16 C15 107.1(4) . .
C32 C16 C15 108.2(4) . .
C35 C16 C17 110.0(4) . .
C32 C16 C17 108.2(4) . .
C15 C16 C17 114.3(4) . .
N5 C17 C27 106.5(4) . .
N5 C17 C16 112.5(4) . .
C27 C17 C16 112.0(4) . .
N5 C17 H17 108.6 . .
C27 C17 H17 108.6 . .
C16 C17 H17 108.6 . .
N5 C18 C22 106.1(4) . .
N5 C18 C19 114.0(4) . .
C22 C18 C19 111.8(4) . .
N5 C18 H18 108.2 . .
C22 C18 H18 108.2 . .
C19 C18 H18 108.2 . .
C20 C19 C33 110.6(4) . .
C20 C19 C32 111.0(4) . .
C33 C19 C32 109.1(4) . .
C20 C19 C18 113.6(4) . .
C33 C19 C18 105.6(4) . .
C32 C19 C18 106.8(4) . .
N4 C20 C19 111.0(4) . .
N4 C20 H20A 109.4 . .
C19 C20 H20A 109.4 . .
N4 C20 H20B 109.4 . .
C19 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
N5 C21 H21A 109.5 . .
N5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N6 C22 C23 122.0(5) . .
N6 C22 C18 114.9(4) . .
C23 C22 C18 123.2(4) . .
C22 C23 C24 119.4(5) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C25 C24 C23 118.3(5) . .
C25 C24 H24 120.9 . .
C23 C24 H24 120.9 . .
C24 C25 C26 119.4(5) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
N6 C26 C25 122.2(5) . .
N6 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
N7 C27 C28 120.7(5) . .
N7 C27 C17 115.4(4) . .
C28 C27 C17 124.0(4) . .
C29 C28 C27 120.4(5) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 118.9(5) . .
C28 C29 H29 120.6 . .
C30 C29 H29 120.6 . .
C31 C30 C29 118.2(5) . .
C31 C30 H30 120.9 . .
C29 C30 H30 120.9 . .
N7 C31 C30 123.3(5) . .
N7 C31 H31 118.4 . .
C30 C31 H31 118.4 . .
O1 C32 O2 110.8(4) . .
O1 C32 C16 108.3(4) . .
O2 C32 C16 111.9(4) . .
O1 C32 C19 111.5(4) . .
O2 C32 C19 106.9(4) . .
C16 C32 C19 107.5(4) . .
O3 C33 O4 124.8(5) . .
O3 C33 C19 122.7(4) . .
O4 C33 C19 112.6(4) . .
O4 C34 H34A 109.5 . .
O4 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O4 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O5 C35 O6 124.3(5) . .
O5 C35 C16 124.0(4) . .
O6 C35 C16 111.6(4) . .
O6 C36 H36A 109.5 . .
O6 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O6 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.985(5) .
Cu1 N2 1.996(5) .
Cu1 N1 2.038(4) .
Cu1 Cl1 2.2514(14) .
Cu2 N7 1.990(4) .
Cu2 N6 2.005(4) .
Cu2 N5 2.031(4) .
Cu2 Cl2 2.2097(14) .
Cu2 N4 2.333(4) .
Cl1 Cu1 2.8255(14) 7_565
Cl3 O7 1.357(5) .
Cl3 O8 1.389(6) .
Cl3 O10 1.415(6) .
Cl3 O9 1.418(5) .
Cl4 O11 1.360(5) .
Cl4 O13 1.425(9) .
Cl4 O11 1.491(5) 5_665
Cl4 O12 1.532(9) .
Cl4 Cl4 1.636(6) 5_665
Cl5 O14 1.416(5) 2_655
Cl5 O14 1.416(5) .
Cl5 O15 1.435(4) 2_655
Cl5 O15 1.435(4) .
O1 C32 1.400(5) .
O1 H1 0.9737 .
O2 C32 1.401(6) .
O2 H2 0.8089 .
O3 C33 1.211(5) .
O4 C33 1.300(6) .
O4 C34 1.443(6) .
O5 C35 1.188(6) .
O6 C35 1.334(6) .
O6 C36 1.442(6) .
O11 Cl4 1.491(5) 5_665
O16 H16A 0.7999 .
O16 H16B 0.9839 .
N1 C1 1.481(6) .
N1 C7 1.487(7) .
N1 C13 1.489(5) .
N2 C6 1.333(7) .
N2 C2 1.347(7) .
N3 C12 1.341(7) .
N3 C8 1.347(7) .
N4 C20 1.457(6) .
N4 C15 1.478(6) .
N4 C14 1.494(6) .
N5 C18 1.484(6) .
N5 C21 1.486(6) .
N5 C17 1.493(6) .
N6 C26 1.320(7) .
N6 C22 1.344(6) .
N7 C31 1.329(6) .
N7 C27 1.349(6) .
C1 C2 1.510(8) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.367(8) .
C3 C4 1.390(9) .
C3 H3 0.9300 .
C4 C5 1.371(9) .
C4 H4 0.9300 .
C5 C6 1.385(9) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.511(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.391(8) .
C9 C10 1.407(9) .
C9 H9 0.9300 .
C10 C11 1.352(9) .
C10 H10 0.9300 .
C11 C12 1.363(8) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.520(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.538(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C35 1.512(7) .
C16 C32 1.536(7) .
C16 C17 1.551(7) .
C17 C27 1.508(7) .
C17 H17 0.9800 .
C18 C22 1.536(7) .
C18 C19 1.566(7) .
C18 H18 0.9800 .
C19 C20 1.521(6) .
C19 C33 1.537(7) .
C19 C32 1.540(7) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.368(7) .
C23 C24 1.376(7) .
C23 H23 0.9300 .
C24 C25 1.373(7) .
C24 H24 0.9300 .
C25 C26 1.376(7) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.380(7) .
C28 C29 1.362(7) .
C28 H28 0.9300 .
C29 C30 1.384(8) .
C29 H29 0.9300 .
C30 C31 1.372(7) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
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
O1 H1 O3 0.97 2.11 2.736(5) 120.3 .
O2 H2 O15 0.81 2.23 2.931(5) 145.1 1_565
O16 H16A O8 0.80 2.15 2.833(10) 142.7 .
O16 H16B O12 0.98 2.30 3.211(15) 153.0 3_455
