#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/86/7018693.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_7018693
loop_
_publ_author_name
'Abdul-Kadir, Maisara'
'Hanton, Lyall R.'
'Sumby, Christopher J.'
_publ_section_title
;
 Building blocks for coordination polymers: self-assembled cleft-like and
 planar discrete metallo-macrocyclic complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4497
_journal_page_last               4505
_journal_paper_doi               10.1039/c2dt12320g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C28.5 H32 Cl2 Cu2 N6 O17.5'
_chemical_formula_weight         936.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 107.998(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.939(15)
_cell_length_b                   7.388(3)
_cell_length_c                   17.880(9)
_cell_measurement_reflns_used    8665
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      2.17
_cell_volume                     3636(3)
_computing_cell_refinement       'APEXII (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'APEXII (Bruker, 2004)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19477
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  0.9333
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements
via the program SADABS.
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.27(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1070P)²+23.7281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                4999
_reflns_number_total             5524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12320g.txt
_cod_data_source_block           compound_9
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C2 '
_cod_original_formula_sum        'C28.50 H32 Cl2 Cu2 N6 O17.50'
_cod_database_code               7018693
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Cu1 Cu 0.41225(3) 0.31000(11) 1.08134(5) 0.0239(2) Uani 1 1 d .
N1A N 0.3730(2) 0.4634(8) 0.9999(3) 0.0214(13) Uani 1 1 d .
N1B N 0.3673(2) 0.2967(10) 0.4208(3) 0.0275(14) Uani 1 1 d .
Cu2 Cu 0.39142(3) 0.44138(13) 0.51313(5) 0.0307(3) Uani 1 1 d .
C2A C 0.3597(3) 0.6248(11) 1.0204(4) 0.0274(17) Uani 1 1 d .
C2B C 0.3495(3) 0.1328(12) 0.4279(5) 0.0349(19) Uani 1 1 d .
C3A C 0.3332(3) 0.7450(12) 0.9628(5) 0.034(2) Uani 1 1 d .
H3A H 0.3236 0.8605 0.9762 0.041 Uiso 1 1 calc R
C3B C 0.3344(3) 0.0179(11) 0.3647(6) 0.038(2) Uani 1 1 d .
H3B H 0.3220 -0.0989 0.3697 0.046 Uiso 1 1 calc R
C4A C 0.3214(3) 0.6889(13) 0.8858(5) 0.039(2) Uani 1 1 d .
H4A H 0.3023 0.7662 0.8457 0.047 Uiso 1 1 calc R
C4B C 0.3380(3) 0.0785(13) 0.2931(5) 0.038(2) Uani 1 1 d .
H4B H 0.3274 0.0027 0.2481 0.046 Uiso 1 1 calc R
C5A C 0.3365(3) 0.5231(11) 0.8644(5) 0.0312(19) Uani 1 1 d .
H5A H 0.3290 0.4874 0.8109 0.037 Uiso 1 1 calc R
C5B C 0.3569(3) 0.2477(12) 0.2866(5) 0.0320(19) Uani 1 1 d .
H5B H 0.3593 0.2890 0.2376 0.038 Uiso 1 1 calc R
C6A C 0.3632(3) 0.4129(10) 0.9252(4) 0.0232(16) Uani 1 1 d .
C6B C 0.3722(3) 0.3555(10) 0.3530(4) 0.0239(17) Uani 1 1 d .
C12A C 0.3798(3) 0.6543(11) 1.1083(5) 0.0288(18) Uani 1 1 d .
C12B C 0.3507(3) 0.0998(13) 0.5119(6) 0.041(2) Uani 1 1 d .
O13A O 0.4022(2) 0.5172(7) 1.1475(3) 0.0294(13) Uani 1 1 d .
O13B O 0.3676(2) 0.2278(9) 0.5610(4) 0.0415(15) Uani 1 1 d .
O14A O 0.3766(2) 0.8014(8) 1.1370(3) 0.0343(13) Uani 1 1 d .
O14B O 0.3345(2) -0.0440(9) 0.5296(4) 0.0526(18) Uani 1 1 d .
C16A C 0.3878(3) 0.2348(11) 0.9209(4) 0.0258(17) Uani 1 1 d .
C16B C 0.3989(3) 0.5309(11) 0.3665(4) 0.0231(16) Uani 1 1 d .
O17A O 0.4132(2) 0.1648(8) 0.9853(3) 0.0327(13) Uani 1 1 d .
O17B O 0.4127(2) 0.5929(8) 0.4355(3) 0.0307(13) Uani 1 1 d .
N18A N 0.3834(2) 0.1613(9) 0.8525(4) 0.0268(14) Uani 1 1 d .
H18A H 0.3625 0.2086 0.8103 0.032 Uiso 1 1 calc R
N18B N 0.4096(2) 0.6092(9) 0.3075(3) 0.0261(14) Uani 1 1 d .
H18B H 0.3957 0.5688 0.2595 0.031 Uiso 1 1 calc R
C19A C 0.4117(3) 0.0039(10) 0.8434(4) 0.0263(17) Uani 1 1 d .
H19A H 0.3907 -0.0828 0.8057 0.032 Uiso 1 1 calc R
H19B H 0.4254 -0.0581 0.8946 0.032 Uiso 1 1 calc R
C19B C 0.4438(3) 0.7611(10) 0.3189(4) 0.0288(18) Uani 1 1 d .
H19C H 0.4474 0.8206 0.3700 0.035 Uiso 1 1 calc R
H19D H 0.4314 0.8516 0.2766 0.035 Uiso 1 1 calc R
N21A N 0.5315(2) 0.1957(8) 0.8419(3) 0.0204(13) Uani 1 1 d .
N21B N 0.5685(2) 0.5538(10) 0.3900(4) 0.0323(16) Uani 1 1 d .
C22A C 0.4952(3) 0.1243(10) 0.8647(4) 0.0225(16) Uani 1 1 d .
H22A H 0.4995 0.1130 0.9194 0.027 Uiso 1 1 calc R
C22B C 0.5260(3) 0.6292(11) 0.3874(4) 0.0254(17) Uani 1 1 d .
H22B H 0.5184 0.6422 0.4351 0.031 Uiso 1 1 calc R
C23A C 0.4528(3) 0.0679(10) 0.8130(4) 0.0214(16) Uani 1 1 d .
C23B C 0.4921(3) 0.6900(11) 0.3172(4) 0.0275(18) Uani 1 1 d .
C24A C 0.4467(3) 0.0761(10) 0.7345(4) 0.0249(17) Uani 1 1 d .
H24A H 0.4174 0.0348 0.6977 0.030 Uiso 1 1 calc R
C24B C 0.5052(3) 0.6762(11) 0.2498(4) 0.0305(19) Uani 1 1 d .
H24B H 0.4835 0.7158 0.2010 0.037 Uiso 1 1 calc R
C25A C 0.4832(3) 0.1442(11) 0.7088(4) 0.0270(17) Uani 1 1 d .
H25A H 0.4793 0.1507 0.6541 0.032 Uiso 1 1 calc R
C25B C 0.5495(3) 0.6052(12) 0.2529(4) 0.0319(19) Uani 1 1 d .
H25B H 0.5587 0.5975 0.2063 0.038 Uiso 1 1 calc R
C26A C 0.5256(3) 0.2033(9) 0.7634(4) 0.0223(16) Uani 1 1 d .
H26A H 0.5511 0.2499 0.7459 0.027 Uiso 1 1 calc R
C26B C 0.5804(3) 0.5460(13) 0.3225(5) 0.037(2) Uani 1 1 d .
H26B H 0.6111 0.4979 0.3237 0.044 Uiso 1 1 calc R
O27A O 0.35374(19) 0.1480(8) 1.1041(3) 0.0302(12) Uani 1 1 d .
H27A H 0.3623 0.0532 1.1418 0.036 Uiso 1 1 d R
O27B O 0.3252(2) 0.6009(10) 0.5019(4) 0.0498(17) Uani 1 1 d .
H27B H 0.3303 0.7198 0.5230 0.060 Uiso 1 1 d R
C28A C 0.3035(3) 0.1822(13) 1.0633(6) 0.046(2) Uani 1 1 d .
H28A H 0.2944 0.3014 1.0784 0.069 Uiso 1 1 calc R
H28B H 0.2834 0.0889 1.0771 0.069 Uiso 1 1 calc R
H28C H 0.2982 0.1796 1.0064 0.069 Uiso 1 1 calc R
C28B C 0.2778(7) 0.548(3) 0.4701(14) 0.149(9) Uani 1 1 d .
H28D H 0.2602 0.5693 0.5082 0.224 Uiso 1 1 calc R
H28E H 0.2765 0.4193 0.4568 0.224 Uiso 1 1 calc R
H28F H 0.2626 0.6188 0.4223 0.224 Uiso 1 1 calc R
Cl30 Cl 0.5000 0.6117(3) 1.0000 0.0279(6) Uani 1 2 d S
O31 O 0.5248(6) 0.722(4) 0.9684(16) 0.308(18) Uani 1 1 d .
O32 O 0.4683(12) 0.541(4) 0.9366(10) 0.330(19) Uani 1 1 d .
Cl35 Cl 0.5000 0.1439(4) 0.5000 0.0425(8) Uani 1 2 d S
O36 O 0.4654(4) 0.0382(18) 0.5151(5) 0.106(4) Uani 1 1 d .
O37 O 0.5218(7) 0.245(2) 0.5672(9) 0.222(11) Uani 1 1 d .
Cl40 Cl 0.73564(9) 0.6478(4) 0.8139(3) 0.0934(14) Uani 1 1 d .
O41 O 0.7000(5) 0.5537(19) 0.8334(14) 0.192(9) Uani 1 1 d .
O42 O 0.7350(4) 0.8354(11) 0.8547(7) 0.092(3) Uani 1 1 d .
O43 O 0.7814(3) 0.5918(12) 0.8477(5) 0.075(2) Uani 1 1 d .
O44 O 0.7214(8) 0.689(2) 0.7381(7) 0.214(11) Uani 1 1 d .
O50 O 0.3278(3) 0.2720(10) 0.6980(4) 0.064(2) Uani 1 1 d .
C52 C 0.2880(9) -0.224(4) 0.6691(16) 0.087(8) Uiso 0.50 1 d PD
H52A H 0.2981 -0.3183 0.7095 0.130 Uiso 0.50 1 calc PR
H52B H 0.2767 -0.2808 0.6170 0.130 Uiso 0.50 1 calc PR
H52C H 0.2616 -0.1528 0.6778 0.130 Uiso 0.50 1 calc PR
O51 O 0.3253(7) -0.117(3) 0.6730(11) 0.088(6) Uiso 0.50 1 d PD
H51 H 0.3184 -0.0502 0.6330 0.105 Uiso 0.50 1 calc PR
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'
O O 0.0106 0.0060 '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
N1A Cu1 N21A 162.3(2) . 2_657
N1A Cu1 O13A 80.6(2) . .
N21A Cu1 O13A 99.0(2) 2_657 .
N1A Cu1 O17A 80.2(2) . .
N21A Cu1 O17A 97.9(2) 2_657 .
O13A Cu1 O17A 160.3(2) . .
N1A Cu1 O27A 98.8(2) . .
N21A Cu1 O27A 98.9(2) 2_657 .
O13A Cu1 O27A 92.6(2) . .
O17A Cu1 O27A 94.7(2) . .
C6A N1A C2A 122.3(6) . .
C6A N1A Cu1 119.3(5) . .
C2A N1A Cu1 118.1(5) . .
C2B N1B C6B 122.2(7) . .
C2B N1B Cu2 118.3(5) . .
C6B N1B Cu2 119.3(5) . .
N1B Cu2 N21B 165.1(3) . 2_656
N1B Cu2 O13B 81.2(3) . .
N21B Cu2 O13B 98.3(3) 2_656 .
N1B Cu2 O17B 79.9(3) . .
N21B Cu2 O17B 98.6(3) 2_656 .
O13B Cu2 O17B 160.3(2) . .
N1B Cu2 O27B 98.3(3) . .
N21B Cu2 O27B 96.6(3) 2_656 .
O13B Cu2 O27B 93.2(3) . .
O17B Cu2 O27B 94.7(3) . .
N1A C2A C3A 120.3(7) . .
N1A C2A C12A 111.2(6) . .
C3A C2A C12A 128.4(7) . .
N1B C2B C3B 121.0(8) . .
N1B C2B C12B 110.4(8) . .
C3B C2B C12B 128.5(8) . .
C4A C3A C2A 117.0(8) . .
C4A C3A H3A 121.5 . .
C2A C3A H3A 121.5 . .
C2B C3B C4B 117.7(8) . .
C2B C3B H3B 121.2 . .
C4B C3B H3B 121.2 . .
C3A C4A C5A 122.6(8) . .
C3A C4A H4A 118.7 . .
C5A C4A H4A 118.7 . .
C5B C4B C3B 120.8(8) . .
C5B C4B H4B 119.6 . .
C3B C4B H4B 119.6 . .
C6A C5A C4A 116.5(7) . .
C6A C5A H5A 121.8 . .
C4A C5A H5A 121.8 . .
C6B C5B C4B 118.5(8) . .
C6B C5B H5B 120.7 . .
C4B C5B H5B 120.7 . .
N1A C6A C5A 121.2(7) . .
N1A C6A C16A 109.8(6) . .
C5A C6A C16A 128.9(7) . .
N1B C6B C5B 119.7(7) . .
N1B C6B C16B 109.3(6) . .
C5B C6B C16B 130.7(7) . .
O14A C12A O13A 124.4(7) . .
O14A C12A C2A 120.7(7) . .
O13A C12A C2A 114.8(7) . .
O14B C12B O13B 123.4(9) . .
O14B C12B C2B 119.8(9) . .
O13B C12B C2B 116.7(8) . .
C12A O13A Cu1 114.8(5) . .
C12B O13B Cu2 113.3(5) . .
O17A C16A N18A 122.7(7) . .
O17A C16A C6A 117.3(7) . .
N18A C16A C6A 119.9(7) . .
O17B C16B N18B 122.7(7) . .
O17B C16B C6B 117.8(7) . .
N18B C16B C6B 119.3(6) . .
C16A O17A Cu1 113.3(5) . .
C16B O17B Cu2 113.5(5) . .
C16A N18A C19A 122.6(7) . .
C16A N18A H18A 118.7 . .
C19A N18A H18A 118.7 . .
C16B N18B C19B 122.6(6) . .
C16B N18B H18B 118.7 . .
C19B N18B H18B 118.7 . .
N18A C19A C23A 108.6(6) . .
N18A C19A H19A 110.0 . .
C23A C19A H19A 110.0 . .
N18A C19A H19B 110.0 . .
C23A C19A H19B 110.0 . .
H19A C19A H19B 108.4 . .
N18B C19B C23B 108.8(6) . .
N18B C19B H19C 109.9 . .
C23B C19B H19C 109.9 . .
N18B C19B H19D 109.9 . .
C23B C19B H19D 109.9 . .
H19C C19B H19D 108.3 . .
C22A N21A C26A 117.9(6) . .
C22A N21A Cu1 120.8(5) . 2_657
C26A N21A Cu1 120.9(5) . 2_657
C22B N21B C26B 118.1(7) . .
C22B N21B Cu2 119.8(5) . 2_656
C26B N21B Cu2 121.9(6) . 2_656
N21A C22A C23A 122.8(6) . .
N21A C22A H22A 118.6 . .
C23A C22A H22A 118.6 . .
N21B C22B C23B 123.0(7) . .
N21B C22B H22B 118.5 . .
C23B C22B H22B 118.5 . .
C22A C23A C24A 119.3(7) . .
C22A C23A C19A 119.6(6) . .
C24A C23A C19A 121.0(7) . .
C24B C23B C22B 117.0(8) . .
C24B C23B C19B 123.5(7) . .
C22B C23B C19B 119.4(7) . .
C23A C24A C25A 119.8(7) . .
C23A C24A H24A 120.1 . .
C25A C24A H24A 120.1 . .
C25B C24B C23B 120.0(8) . .
C25B C24B H24B 120.0 . .
C23B C24B H24B 120.0 . .
C24A C25A C26A 119.1(6) . .
C24A C25A H25A 120.4 . .
C26A C25A H25A 120.4 . .
C26B C25B C24B 120.1(7) . .
C26B C25B H25B 120.0 . .
C24B C25B H25B 120.0 . .
N21A C26A C25A 121.0(7) . .
N21A C26A H26A 119.5 . .
C25A C26A H26A 119.5 . .
N21B C26B C25B 121.7(8) . .
N21B C26B H26B 119.1 . .
C25B C26B H26B 119.1 . .
C28A O27A Cu1 121.7(5) . .
C28A O27A H27A 119.4 . .
Cu1 O27A H27A 119.0 . .
C28B O27B Cu2 128.1(11) . .
C28B O27B H27B 116.0 . .
Cu2 O27B H27B 115.8 . .
O27A C28A H28A 109.5 . .
O27A C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
O27A C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
O27B C28B H28D 109.5 . .
O27B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
O27B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
O31 Cl30 O31 104(3) 2_657 .
O31 Cl30 O32 106.6(18) 2_657 .
O31 Cl30 O32 101.6(14) . .
O31 Cl30 O32 101.6(14) 2_657 2_657
O31 Cl30 O32 106.6(18) . 2_657
O32 Cl30 O32 134(3) . 2_657
O36 Cl35 O36 109.9(12) 2_656 .
O36 Cl35 O37 107.7(5) 2_656 2_656
O36 Cl35 O37 108.3(10) . 2_656
O36 Cl35 O37 108.3(10) 2_656 .
O36 Cl35 O37 107.8(5) . .
O37 Cl35 O37 114.7(19) 2_656 .
O44 Cl40 O43 119.0(10) . .
O44 Cl40 O41 110.7(14) . .
O43 Cl40 O41 116.4(10) . .
O44 Cl40 O42 103.2(8) . .
O43 Cl40 O42 102.4(6) . .
O41 Cl40 O42 102.2(7) . .
O51 C52 H52A 109.5 . .
O51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
O51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C52 O51 H51 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1A 1.916(6) .
Cu1 N21A 1.967(6) 2_657
Cu1 O13A 2.010(5) .
Cu1 O17A 2.033(5) .
Cu1 O27A 2.212(6) .
N1A C6A 1.329(9) .
N1A C2A 1.339(10) .
N1B C2B 1.338(11) .
N1B C6B 1.338(9) .
N1B Cu2 1.908(6) .
Cu2 N21B 1.947(7) 2_656
Cu2 O13B 2.016(6) .
Cu2 O17B 2.022(5) .
Cu2 O27B 2.205(7) .
C2A C3A 1.397(11) .
C2A C12A 1.514(11) .
C2B C3B 1.372(13) .
C2B C12B 1.510(13) .
C3A C4A 1.376(12) .
C3A H3A 0.9500 .
C3B C4B 1.390(13) .
C3B H3B 0.9500 .
C4A C5A 1.394(13) .
C4A H4A 0.9500 .
C4B C5B 1.384(13) .
C4B H4B 0.9500 .
C5A C6A 1.387(11) .
C5A H5A 0.9500 .
C5B C6B 1.383(11) .
C5B H5B 0.9500 .
C6A C16A 1.510(11) .
C6B C16B 1.489(11) .
C12A O14A 1.218(10) .
C12A O13A 1.286(10) .
C12B O14B 1.240(12) .
C12B O13B 1.281(12) .
C16A O17A 1.269(9) .
C16A N18A 1.307(10) .
C16B O17B 1.260(9) .
C16B N18B 1.321(9) .
N18A C19A 1.462(10) .
N18A H18A 0.8800 .
N18B C19B 1.468(10) .
N18B H18B 0.8800 .
C19A C23A 1.524(10) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C19B C23B 1.502(12) .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
N21A C22A 1.347(10) .
N21A C26A 1.362(9) .
N21A Cu1 1.967(6) 2_657
N21B C22B 1.338(10) .
N21B C26B 1.356(10) .
N21B Cu2 1.947(7) 2_656
C22A C23A 1.354(10) .
C22A H22A 0.9500 .
C22B C23B 1.406(11) .
C22B H22B 0.9500 .
C23A C24A 1.362(10) .
C23B C24B 1.374(10) .
C24A C25A 1.370(11) .
C24A H24A 0.9500 .
C24B C25B 1.372(13) .
C24B H24B 0.9500 .
C25A C26A 1.382(11) .
C25A H25A 0.9500 .
C25B C26B 1.361(12) .
C25B H25B 0.9500 .
C26A H26A 0.9500 .
C26B H26B 0.9500 .
O27A C28A 1.434(10) .
O27A H27A 0.9501 .
O27B C28B 1.370(19) .
O27B H27B 0.9500 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
Cl30 O31 1.325(17) 2_657
Cl30 O31 1.325(17) .
Cl30 O32 1.326(18) .
Cl30 O32 1.326(18) 2_657
Cl35 O36 1.360(10) 2_656
Cl35 O36 1.360(10) .
Cl35 O37 1.391(11) 2_656
Cl35 O37 1.391(11) .
Cl40 O44 1.325(13) .
Cl40 O43 1.341(8) .
Cl40 O41 1.376(14) .
Cl40 O42 1.569(10) .
C52 O51 1.322(18) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
O51 H51 0.8400 .
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
N21A Cu1 N1A C6A 87.3(10) 2_657 .
O13A Cu1 N1A C6A 177.5(6) . .
O17A Cu1 N1A C6A 2.0(5) . .
O27A Cu1 N1A C6A -91.3(6) . .
N21A Cu1 N1A C2A -87.5(10) 2_657 .
O13A Cu1 N1A C2A 2.6(5) . .
O17A Cu1 N1A C2A -172.9(6) . .
O27A Cu1 N1A C2A 93.9(5) . .
C2B N1B Cu2 N21B 86.1(12) . 2_656
C6B N1B Cu2 N21B -88.5(13) . 2_656
C2B N1B Cu2 O13B -3.0(6) . .
C6B N1B Cu2 O13B -177.6(6) . .
C2B N1B Cu2 O17B 171.7(6) . .
C6B N1B Cu2 O17B -2.9(5) . .
C2B N1B Cu2 O27B -94.9(6) . .
C6B N1B Cu2 O27B 90.5(6) . .
C6A N1A C2A C3A 2.1(11) . .
Cu1 N1A C2A C3A 176.8(6) . .
C6A N1A C2A C12A -174.3(7) . .
Cu1 N1A C2A C12A 0.4(8) . .
C6B N1B C2B C3B -1.4(12) . .
Cu2 N1B C2B C3B -175.8(7) . .
C6B N1B C2B C12B 176.9(7) . .
Cu2 N1B C2B C12B 2.4(9) . .
N1A C2A C3A C4A 0.5(12) . .
C12A C2A C3A C4A 176.2(8) . .
N1B C2B C3B C4B -0.4(13) . .
C12B C2B C3B C4B -178.3(8) . .
C2A C3A C4A C5A -2.5(14) . .
C2B C3B C4B C5B 1.0(13) . .
C3A C4A C5A C6A 1.9(14) . .
C3B C4B C5B C6B 0.1(13) . .
C2A N1A C6A C5A -2.8(11) . .
Cu1 N1A C6A C5A -177.4(6) . .
C2A N1A C6A C16A 173.3(6) . .
Cu1 N1A C6A C16A -1.3(8) . .
C4A C5A C6A N1A 0.8(12) . .
C4A C5A C6A C16A -174.5(8) . .
C2B N1B C6B C5B 2.5(11) . .
Cu2 N1B C6B C5B 176.9(6) . .
C2B N1B C6B C16B -172.4(7) . .
Cu2 N1B C6B C16B 2.0(8) . .
C4B C5B C6B N1B -1.8(12) . .
C4B C5B C6B C16B 171.8(7) . .
N1A C2A C12A O14A 171.1(7) . .
C3A C2A C12A O14A -5.0(13) . .
N1A C2A C12A O13A -5.3(10) . .
C3A C2A C12A O13A 178.7(8) . .
N1B C2B C12B O14B 178.3(8) . .
C3B C2B C12B O14B -3.6(14) . .
N1B C2B C12B O13B 0.2(11) . .
C3B C2B C12B O13B 178.3(9) . .
O14A C12A O13A Cu1 -168.7(6) . .
C2A C12A O13A Cu1 7.5(8) . .
N1A Cu1 O13A C12A -5.7(5) . .
N21A Cu1 O13A C12A 156.3(5) 2_657 .
O17A Cu1 O13A C12A 7.5(10) . .
O27A Cu1 O13A C12A -104.2(6) . .
O14B C12B O13B Cu2 179.5(7) . .
C2B C12B O13B Cu2 -2.5(10) . .
N1B Cu2 O13B C12B 2.9(6) . .
N21B Cu2 O13B C12B -162.0(6) 2_656 .
O17B Cu2 O13B C12B -12.8(11) . .
O27B Cu2 O13B C12B 100.9(6) . .
N1A C6A C16A O17A -0.7(10) . .
C5A C6A C16A O17A 175.0(8) . .
N1A C6A C16A N18A -179.1(7) . .
C5A C6A C16A N18A -3.4(13) . .
N1B C6B C16B O17B 1.1(9) . .
C5B C6B C16B O17B -173.1(8) . .
N1B C6B C16B N18B 177.1(7) . .
C5B C6B C16B N18B 2.9(12) . .
N18A C16A O17A Cu1 -179.4(6) . .
C6A C16A O17A Cu1 2.2(9) . .
N1A Cu1 O17A C16A -2.3(5) . .
N21A Cu1 O17A C16A -164.5(6) 2_657 .
O13A Cu1 O17A C16A -15.5(10) . .
O27A Cu1 O17A C16A 95.8(6) . .
N18B C16B O17B Cu2 -179.2(6) . .
C6B C16B O17B Cu2 -3.3(8) . .
N1B Cu2 O17B C16B 3.3(5) . .
N21B Cu2 O17B C16B 168.3(5) 2_656 .
O13B Cu2 O17B C16B 19.1(10) . .
O27B Cu2 O17B C16B -94.3(5) . .
O17A C16A N18A C19A -7.4(12) . .
C6A C16A N18A C19A 170.9(6) . .
O17B C16B N18B C19B 8.3(12) . .
C6B C16B N18B C19B -167.5(6) . .
C16A N18A C19A C23A -102.3(8) . .
C16B N18B C19B C23B 100.0(8) . .
C26A N21A C22A C23A -2.9(11) . .
Cu1 N21A C22A C23A 170.3(6) 2_657 .
C26B N21B C22B C23B 4.0(12) . .
Cu2 N21B C22B C23B -170.8(6) 2_656 .
N21A C22A C23A C24A 2.7(11) . .
N21A C22A C23A C19A -174.7(7) . .
N18A C19A C23A C22A 86.1(8) . .
N18A C19A C23A C24A -91.3(8) . .
N21B C22B C23B C24B -2.7(12) . .
N21B C22B C23B C19B 175.8(7) . .
N18B C19B C23B C24B 90.0(9) . .
N18B C19B C23B C22B -88.3(8) . .
C22A C23A C24A C25A -1.2(11) . .
C19A C23A C24A C25A 176.2(7) . .
C22B C23B C24B C25B 0.1(12) . .
C19B C23B C24B C25B -178.3(7) . .
C23A C24A C25A C26A 0.1(11) . .
C23B C24B C25B C26B 1.0(12) . .
C22A N21A C26A C25A 1.7(10) . .
Cu1 N21A C26A C25A -171.5(5) 2_657 .
C24A C25A C26A N21A -0.4(11) . .
C22B N21B C26B C25B -2.8(13) . .
Cu2 N21B C26B C25B 171.9(7) 2_656 .
C24B C25B C26B N21B 0.4(13) . .
N1A Cu1 O27A C28A -2.3(7) . .
N21A Cu1 O27A C28A 178.1(6) 2_657 .
O13A Cu1 O27A C28A 78.6(6) . .
O17A Cu1 O27A C28A -83.0(6) . .
N1B Cu2 O27B C28B 32.0(15) . .
N21B Cu2 O27B C28B -148.2(15) 2_656 .
O13B Cu2 O27B C28B -49.5(15) . .
O17B Cu2 O27B C28B 112.5(15) . .
