#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005204.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_7005204
loop_
_publ_author_name
'Derossi, Sofia'
'Farrell, David T.'
'Harding, Charles J.'
'McKee, Vickie'
'Nelson, Jane'
_publ_section_title
;
 N-methylation of macrobicycles reduces encapsulation ability.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1762
_journal_page_last               1772
_journal_paper_doi               10.1039/B617907J
_journal_year                    2007
_chemical_formula_sum            'C45 H69 Cl2 Cu2 N10 O10.5'
_chemical_formula_weight         1116.08
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.0860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1316(11)
_cell_length_b                   18.2444(13)
_cell_length_c                   17.4585(12)
_cell_measurement_reflns_used    11006
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.85
_cell_measurement_theta_min      2.23
_cell_volume                     5134.8(6)
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.8178
_exptl_absorpt_correction_T_min  0.7674
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         9023
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0779P)²+6.6669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                6762
_reflns_number_total             9023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B617907J.txt
_cod_data_source_block           Complex2(zof7)
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C45 H69 Cl2 Cu2 N10 O10.50'
_cod_database_code               7005204
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.46311(3) 0.57132(3) 0.86398(3) 0.02345(15) Uani 1 1 d . . .
Cu2 Cu -0.03104(3) 0.69409(3) 0.59308(3) 0.02228(14) Uani 1 1 d . . .
N1 N 0.4847(2) 0.55201(18) 0.75247(19) 0.0231(7) Uani 1 1 d . . .
C1A C 0.4519(3) 0.4762(2) 0.7416(3) 0.0303(10) Uani 1 1 d . . .
H1A1 H 0.4852 0.4414 0.7734 0.036 Uiso 1 1 calc R . .
H1A2 H 0.4554 0.4615 0.6872 0.036 Uiso 1 1 calc R . .
C2A C 0.3621(3) 0.4751(2) 0.7651(2) 0.0292(10) Uani 1 1 d . . .
H2A1 H 0.3266 0.4986 0.7247 0.035 Uiso 1 1 calc R . .
H2A2 H 0.3435 0.4237 0.7707 0.035 Uiso 1 1 calc R . .
N3A N 0.3533(2) 0.51467(19) 0.83890(19) 0.0256(8) Uani 1 1 d . . .
C3A C 0.2936(2) 0.5781(2) 0.8338(2) 0.0242(9) Uani 1 1 d . . .
H3A1 H 0.3203 0.6176 0.8047 0.029 Uiso 1 1 calc R . .
H3A2 H 0.2867 0.5967 0.8864 0.029 Uiso 1 1 calc R . .
C4A C 0.2078(2) 0.5664(2) 0.7980(2) 0.0238(9) Uani 1 1 d . . .
C5A C 0.1910(3) 0.5848(2) 0.7219(2) 0.0274(9) Uani 1 1 d . . .
H5A H 0.2352 0.6000 0.6911 0.033 Uiso 1 1 calc R . .
C6A C 0.1109(3) 0.5813(2) 0.6898(2) 0.0280(9) Uani 1 1 d . . .
H6A H 0.1010 0.5929 0.6372 0.034 Uiso 1 1 calc R . .
C7A C 0.0455(2) 0.5610(2) 0.7348(2) 0.0247(9) Uani 1 1 d . A .
C8A C 0.0619(2) 0.5418(2) 0.8102(2) 0.0266(9) Uani 1 1 d . . .
H8A H 0.0175 0.5273 0.8411 0.032 Uiso 1 1 calc R . .
C9A C 0.1419(3) 0.5433(2) 0.8420(2) 0.0268(9) Uani 1 1 d . . .
H9A H 0.1519 0.5285 0.8937 0.032 Uiso 1 1 calc R . .
C10A C -0.0419(3) 0.5616(2) 0.7020(3) 0.0295(10) Uani 1 1 d . . .
H10A H -0.0783 0.5370 0.7385 0.035 Uiso 1 1 calc R A .
H10B H -0.0440 0.5329 0.6539 0.035 Uiso 1 1 calc R . .
N4A N -0.0751(2) 0.63719(19) 0.6856(2) 0.0259(8) Uani 1 1 d . A .
C11A C -0.0663(3) 0.6854(2) 0.7548(2) 0.0284(9) Uani 1 1 d . . .
H11A H -0.0118 0.6767 0.7811 0.034 Uiso 1 1 calc R A .
H11B H -0.1101 0.6735 0.7910 0.034 Uiso 1 1 calc R . .
C12A C -0.0733(3) 0.7653(2) 0.7309(2) 0.0268(9) Uani 1 1 d . A .
H12A H -0.1315 0.7768 0.7153 0.032 Uiso 1 1 calc R . .
H12B H -0.0568 0.7973 0.7746 0.032 Uiso 1 1 calc R . .
N2 N -0.0186(2) 0.77901(17) 0.66591(19) 0.0218(7) Uani 1 1 d . A .
C13A C 0.3278(3) 0.4630(3) 0.8991(3) 0.0335(10) Uani 1 1 d . . .
H13A H 0.3227 0.4895 0.9475 0.050 Uiso 1 1 calc R . .
H13B H 0.3695 0.4243 0.9056 0.050 Uiso 1 1 calc R . .
H13C H 0.2742 0.4411 0.8839 0.050 Uiso 1 1 calc R . .
C14A C -0.1645(3) 0.6294(3) 0.6620(3) 0.0354(11) Uani 1 1 d . . .
H14A H -0.1697 0.5982 0.6164 0.053 Uiso 1 1 calc R A .
H14B H -0.1880 0.6778 0.6504 0.053 Uiso 1 1 calc R . .
H14C H -0.1945 0.6069 0.7039 0.053 Uiso 1 1 calc R . .
C1B C 0.4447(3) 0.6041(2) 0.6972(2) 0.0248(9) Uani 1 1 d . . .
H1B1 H 0.4570 0.6546 0.7150 0.030 Uiso 1 1 calc R . .
H1B2 H 0.3839 0.5973 0.6983 0.030 Uiso 1 1 calc R . .
C2B C 0.4707(3) 0.5972(3) 0.6145(2) 0.0317(10) Uani 1 1 d . . .
H2B1 H 0.5190 0.6293 0.6062 0.038 Uiso 1 1 calc R . .
H2B2 H 0.4875 0.5460 0.6044 0.038 Uiso 1 1 calc R . .
N3B N 0.4020(2) 0.6178(2) 0.5615(2) 0.0320(9) Uani 1 1 d . . .
C3B C 0.3789(3) 0.6948(2) 0.5696(3) 0.0316(10) Uani 1 1 d . . .
H3B1 H 0.4188 0.7255 0.5421 0.038 Uiso 1 1 calc R . .
H3B2 H 0.3830 0.7084 0.6245 0.038 Uiso 1 1 calc R . .
C4B C 0.2918(3) 0.7109(2) 0.5384(2) 0.0242(9) Uani 1 1 d . . .
C5B C 0.2685(3) 0.7833(2) 0.5230(2) 0.0266(9) Uani 1 1 d . . .
H5B H 0.3072 0.8219 0.5318 0.032 Uiso 1 1 calc R . .
C6B C 0.1892(3) 0.7990(2) 0.4949(2) 0.0271(9) Uani 1 1 d . . .
H6B H 0.1742 0.8484 0.4842 0.032 Uiso 1 1 calc R . .
C7B C 0.1308(3) 0.7436(2) 0.4819(2) 0.0267(9) Uani 1 1 d . A .
C8B C 0.1544(3) 0.6721(2) 0.4980(2) 0.0292(10) Uani 1 1 d . . .
H8B H 0.1157 0.6334 0.4897 0.035 Uiso 1 1 calc R . .
C9B C 0.2341(3) 0.6562(2) 0.5263(2) 0.0294(10) Uani 1 1 d . . .
H9B H 0.2489 0.6069 0.5375 0.035 Uiso 1 1 calc R . .
C10B C 0.0447(3) 0.7587(3) 0.4485(2) 0.0310(10) Uani 1 1 d . . .
H10C H 0.0470 0.8022 0.4148 0.037 Uiso 1 1 calc R A .
H10D H 0.0268 0.7165 0.4163 0.037 Uiso 1 1 calc R . .
N4B N -0.0189(2) 0.77182(18) 0.50735(19) 0.0240(7) Uani 1 1 d . A .
C11B C -0.0041(3) 0.8435(2) 0.5456(2) 0.0258(9) Uani 1 1 d . . .
H11C H -0.0264 0.8835 0.5125 0.031 Uiso 1 1 calc R A .
H11D H 0.0562 0.8515 0.5540 0.031 Uiso 1 1 calc R . .
C12B C -0.0460(2) 0.8447(2) 0.6214(2) 0.0242(9) Uani 1 1 d . A .
H12C H -0.0307 0.8898 0.6500 0.029 Uiso 1 1 calc R . .
H12D H -0.1070 0.8439 0.6129 0.029 Uiso 1 1 calc R . .
C13B C 0.4236(4) 0.6013(3) 0.4825(3) 0.0570(16) Uani 1 1 d . . .
H13D H 0.4388 0.5494 0.4786 0.085 Uiso 1 1 calc R . .
H13E H 0.4705 0.6318 0.4682 0.085 Uiso 1 1 calc R . .
H13F H 0.3758 0.6114 0.4479 0.085 Uiso 1 1 calc R . .
C14B C -0.1018(3) 0.7730(3) 0.4669(3) 0.0308(10) Uani 1 1 d . . .
H14D H -0.1122 0.7256 0.4419 0.046 Uiso 1 1 calc R A .
H14E H -0.1031 0.8120 0.4282 0.046 Uiso 1 1 calc R . .
H14F H -0.1448 0.7823 0.5040 0.046 Uiso 1 1 calc R . .
C1C C 0.5773(2) 0.5569(2) 0.7516(3) 0.0305(10) Uani 1 1 d . . .
H1C1 H 0.5963 0.5527 0.6985 0.037 Uiso 1 1 calc R . .
H1C2 H 0.6029 0.5168 0.7826 0.037 Uiso 1 1 calc R . .
C2C C 0.6016(3) 0.6311(3) 0.7855(2) 0.0316(10) Uani 1 1 d . . .
H2C1 H 0.6628 0.6353 0.7898 0.038 Uiso 1 1 calc R . .
H2C2 H 0.5803 0.6709 0.7515 0.038 Uiso 1 1 calc R . .
N3C N 0.5662(2) 0.63845(19) 0.8622(2) 0.0262(8) Uani 1 1 d . . .
C3C C 0.5489(3) 0.7177(2) 0.8792(3) 0.0303(10) Uani 1 1 d . . .
H3C1 H 0.5975 0.7472 0.8652 0.036 Uiso 1 1 calc R . .
H3C2 H 0.5424 0.7232 0.9351 0.036 Uiso 1 1 calc R . .
C4C C 0.4728(2) 0.7484(2) 0.8381(2) 0.0251(9) Uani 1 1 d . . .
C5C C 0.4761(3) 0.7901(2) 0.7715(3) 0.0281(10) Uani 1 1 d . . .
H5C H 0.5283 0.8006 0.7504 0.034 Uiso 1 1 calc R . .
C6C C 0.4040(3) 0.8166(2) 0.7354(2) 0.0253(9) Uani 1 1 d . . .
H6C H 0.4078 0.8449 0.6900 0.030 Uiso 1 1 calc R . .
C7C C 0.3263(2) 0.8026(2) 0.7645(2) 0.0207(8) Uani 1 1 d . . .
C8C C 0.3232(2) 0.7628(2) 0.8317(2) 0.0228(9) Uani 1 1 d . . .
H8C H 0.2710 0.7535 0.8532 0.027 Uiso 1 1 calc R . .
C9C C 0.3951(2) 0.7362(2) 0.8683(2) 0.0240(9) Uani 1 1 d . . .
H9C H 0.3913 0.7093 0.9146 0.029 Uiso 1 1 calc R . .
C10C C 0.2481(2) 0.8269(2) 0.7215(2) 0.0245(9) Uani 1 1 d . . .
H10E H 0.2602 0.8715 0.6916 0.029 Uiso 1 1 calc R . .
H10F H 0.2305 0.7881 0.6848 0.029 Uiso 1 1 calc R . .
N4C N 0.1796(2) 0.84256(17) 0.77240(18) 0.0224(7) Uani 1 1 d . . .
C11C C 0.1006(2) 0.8531(2) 0.7291(2) 0.0249(9) Uani 1 1 d . A .
H11E H 0.1076 0.8912 0.6895 0.030 Uiso 1 1 calc R . .
H11F H 0.0579 0.8703 0.7642 0.030 Uiso 1 1 calc R . .
C12C C 0.0717(2) 0.7820(2) 0.6909(2) 0.0228(9) Uani 1 1 d . . .
H12E H 0.1054 0.7736 0.6455 0.027 Uiso 1 1 calc R A .
H12F H 0.0832 0.7411 0.7271 0.027 Uiso 1 1 calc R . .
C13C C 0.6289(3) 0.6127(3) 0.9210(3) 0.0343(11) Uani 1 1 d . . .
H13G H 0.6062 0.6171 0.9720 0.051 Uiso 1 1 calc R . .
H13H H 0.6791 0.6428 0.9184 0.051 Uiso 1 1 calc R . .
H13I H 0.6428 0.5614 0.9110 0.051 Uiso 1 1 calc R . .
C14C C 0.1985(3) 0.9091(2) 0.8165(3) 0.0324(10) Uani 1 1 d . . .
H14G H 0.1532 0.9194 0.8508 0.049 Uiso 1 1 calc R . .
H14H H 0.2048 0.9504 0.7813 0.049 Uiso 1 1 calc R . .
H14I H 0.2502 0.9021 0.8468 0.049 Uiso 1 1 calc R . .
N31 N 0.4417(2) 0.5872(2) 0.9701(2) 0.0311(8) Uani 1 1 d . . .
C32 C 0.4503(2) 0.5681(2) 1.0341(2) 0.0256(9) Uani 1 1 d . . .
O33 O 0.4590(2) 0.54830(19) 1.09952(18) 0.0414(8) Uani 1 1 d . . .
N41 N -0.0405(2) 0.6118(2) 0.5251(2) 0.0325(9) Uani 0.80 1 d P A 1
C42 C -0.0378(4) 0.5954(3) 0.4604(4) 0.0397(14) Uani 0.80 1 d P A 1
O43 O -0.0346(3) 0.5782(3) 0.3938(3) 0.0687(15) Uani 0.80 1 d P A 1
N41' N -0.0405(2) 0.6118(2) 0.5251(2) 0.0325(9) Uani 0.20 1 d P A 2
C42' C -0.0780(11) 0.5588(10) 0.5101(10) 0.016(4) Uiso 0.20 1 d P A 2
O43' O -0.1164(12) 0.5069(11) 0.4890(11) 0.057(5) Uiso 0.20 1 d P A 2
Cl1 Cl 0.33702(7) 0.24230(7) 0.38232(9) 0.0481(3) Uani 1 1 d . . .
O11 O 0.4145(2) 0.2110(2) 0.4044(3) 0.0709(13) Uani 1 1 d . . .
O12 O 0.3177(3) 0.2191(3) 0.3032(3) 0.0825(14) Uani 1 1 d . . .
O13 O 0.2723(3) 0.2171(2) 0.4264(3) 0.0864(17) Uani 1 1 d . . .
O14 O 0.3420(2) 0.3205(2) 0.3813(3) 0.0581(11) Uani 1 1 d . . .
Cl2 Cl 0.17115(6) 0.48207(6) 0.07635(6) 0.0301(2) Uani 1 1 d . . .
O21 O 0.2327(2) 0.53795(19) 0.0720(2) 0.0567(10) Uani 1 1 d . . .
O22 O 0.1819(3) 0.4429(2) 0.1466(2) 0.0590(11) Uani 1 1 d . . .
O23 O 0.0906(2) 0.5139(2) 0.0720(2) 0.0617(11) Uani 1 1 d . . .
O24 O 0.1799(2) 0.43289(17) 0.01382(19) 0.0393(8) Uani 1 1 d . . .
O51 O 0.3340(9) 0.4840(8) 0.5853(8) 0.051(4) Uani 0.25 1 d PU B 1
H51 H 0.3496 0.5161 0.5546 0.050 Uiso 0.25 1 calc PR B 1
C52 C 0.2959(9) 0.4323(7) 0.5477(8) 0.068(3) Uani 0.25 1 d PU B 1
H52A H 0.3345 0.4124 0.5101 0.040 Uiso 0.25 1 calc PR B 1
H52B H 0.2488 0.4546 0.5181 0.040 Uiso 0.25 1 calc PR B 1
C53 C 0.2668(8) 0.3765(7) 0.5870(9) 0.080(4) Uani 0.25 1 d PU B 1
H53A H 0.2399 0.3413 0.5516 0.050 Uiso 0.25 1 calc PR B 1
H53B H 0.2262 0.3944 0.6230 0.050 Uiso 0.25 1 calc PR B 1
H53C H 0.3125 0.3523 0.6155 0.050 Uiso 0.25 1 calc PR B 1
O51' O 0.3665(12) 0.4104(10) 0.5384(11) 0.078(5) Uani 0.25 1 d PU C 2
H51' H 0.3647 0.3715 0.5128 0.050 Uiso 0.25 1 calc PR C 2
C52' C 0.2959(9) 0.4323(7) 0.5477(8) 0.068(3) Uani 0.25 1 d PU C 2
H52C H 0.2648 0.4393 0.4983 0.040 Uiso 0.25 1 calc PR C 2
H52D H 0.2955 0.4784 0.5775 0.040 Uiso 0.25 1 calc PR C 2
C53' C 0.2668(8) 0.3765(7) 0.5870(9) 0.080(4) Uani 0.25 1 d PU C 2
H53D H 0.2094 0.3866 0.6002 0.050 Uiso 0.25 1 calc PR C 2
H53E H 0.3009 0.3696 0.6340 0.050 Uiso 0.25 1 calc PR C 2
H53F H 0.2684 0.3319 0.5558 0.050 Uiso 0.25 1 calc PR C 2
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
N31 Cu1 N1 178.60(15) . . y
N31 Cu1 N3C 95.61(15) . . y
N1 Cu1 N3C 85.52(14) . . y
N31 Cu1 N3A 95.54(14) . . y
N1 Cu1 N3A 83.47(13) . . y
N3C Cu1 N3A 165.79(13) . . y
N31 Cu1 O33 89.57(14) . 3_667 y
N1 Cu1 O33 89.48(12) . 3_667 y
N3C Cu1 O33 96.88(12) . 3_667 y
N3A Cu1 O33 91.99(12) . 3_667 y
N41 Cu2 N2 178.47(15) . . y
N41 Cu2 N4A 93.93(15) . . y
N2 Cu2 N4A 85.54(13) . . y
N41 Cu2 N4B 95.50(15) . . y
N2 Cu2 N4B 85.40(13) . . y
N4A Cu2 N4B 161.83(13) . . y
C1B N1 C1A 111.6(3) . . ?
C1B N1 C1C 111.5(3) . . ?
C1A N1 C1C 113.8(3) . . ?
C1B N1 Cu1 115.3(2) . . ?
C1A N1 Cu1 102.2(2) . . ?
C1C N1 Cu1 101.9(2) . . ?
N1 C1A C2A 108.4(3) . . ?
N3A C2A C1A 110.4(3) . . ?
C13A N3A C2A 110.1(3) . . ?
C13A N3A C3A 109.7(3) . . ?
C2A N3A C3A 113.7(3) . . ?
C13A N3A Cu1 115.0(3) . . ?
C2A N3A Cu1 108.4(2) . . ?
C3A N3A Cu1 99.7(2) . . ?
N3A C3A C4A 119.4(3) . . ?
C5A C4A C9A 118.2(4) . . ?
C5A C4A C3A 120.3(4) . . ?
C9A C4A C3A 121.2(4) . . ?
C4A C5A C6A 121.4(4) . . ?
C7A C6A C5A 119.9(4) . . ?
C8A C7A C6A 118.9(4) . . ?
C8A C7A C10A 120.8(4) . . ?
C6A C7A C10A 120.3(4) . . ?
C7A C8A C9A 121.4(4) . . ?
C8A C9A C4A 120.1(4) . . ?
C7A C10A N4A 113.7(3) . . ?
C14A N4A C11A 110.0(3) . . ?
C14A N4A C10A 107.4(3) . . ?
C11A N4A C10A 111.2(3) . . ?
C14A N4A Cu2 100.9(3) . . ?
C11A N4A Cu2 108.0(2) . . ?
C10A N4A Cu2 118.7(3) . . ?
N4A C11A C12A 109.8(3) . . ?
N2 C12A C11A 109.3(3) . . ?
C12A N2 C12B 111.2(3) . . ?
C12A N2 C12C 112.3(3) . . ?
C12B N2 C12C 112.9(3) . . ?
C12A N2 Cu2 107.8(2) . . ?
C12B N2 Cu2 105.6(2) . . ?
C12C N2 Cu2 106.5(2) . . ?
N1 C1B C2B 115.7(3) . . ?
N3B C2B C1B 110.4(3) . . ?
C3B N3B C2B 112.1(4) . . ?
C3B N3B C13B 111.0(4) . . ?
C2B N3B C13B 109.9(3) . . ?
N3B C3B C4B 112.9(4) . . ?
C9B C4B C5B 118.8(4) . . ?
C9B C4B C3B 121.8(4) . . ?
C5B C4B C3B 119.4(4) . . ?
C6B C5B C4B 120.1(4) . . ?
C5B C6B C7B 121.3(4) . . ?
C8B C7B C6B 118.0(4) . . ?
C8B C7B C10B 119.5(4) . . ?
C6B C7B C10B 122.4(4) . . ?
C7B C8B C9B 120.8(4) . . ?
C4B C9B C8B 121.0(4) . . ?
N4B C10B C7B 114.0(3) . . ?
C11B N4B C14B 109.1(3) . . ?
C11B N4B C10B 110.3(3) . . ?
C14B N4B C10B 107.7(3) . . ?
C11B N4B Cu2 107.2(2) . . ?
C14B N4B Cu2 104.2(2) . . ?
C10B N4B Cu2 118.0(3) . . ?
N4B C11B C12B 109.7(3) . . ?
N2 C12B C11B 108.2(3) . . ?
N1 C1C C2C 106.9(3) . . ?
N3C C2C C1C 109.2(3) . . ?
C2C N3C C13C 108.6(3) . . ?
C2C N3C C3C 110.2(3) . . ?
C13C N3C C3C 107.1(3) . . ?
C2C N3C Cu1 107.3(3) . . ?
C13C N3C Cu1 109.3(3) . . ?
C3C N3C Cu1 114.3(2) . . ?
N3C C3C C4C 114.7(3) . . ?
C5C C4C C9C 117.7(4) . . ?
C5C C4C C3C 123.1(4) . . ?
C9C C4C C3C 119.2(4) . . ?
C6C C5C C4C 120.8(4) . . ?
C5C C6C C7C 121.3(4) . . ?
C8C C7C C6C 117.9(4) . . ?
C8C C7C C10C 121.3(3) . . ?
C6C C7C C10C 120.7(4) . . ?
C7C C8C C9C 121.1(4) . . ?
C8C C9C C4C 121.1(4) . . ?
N4C C10C C7C 112.9(3) . . ?
C14C N4C C11C 108.8(3) . . ?
C14C N4C C10C 109.4(3) . . ?
C11C N4C C10C 111.7(3) . . ?
N4C C11C C12C 111.1(3) . . ?
N2 C12C C11C 115.7(3) . . ?
C32 N31 Cu1 148.7(4) . . y
N31 C32 O33 179.8(6) . . y
C42 N41 Cu2 142.4(4) . . y
N41 C42 O43 179.6(8) . . y
O13 Cl1 O11 112.8(3) . . ?
O13 Cl1 O14 112.2(3) . . ?
O11 Cl1 O14 110.9(3) . . ?
O13 Cl1 O12 106.6(3) . . ?
O11 Cl1 O12 107.2(3) . . ?
O14 Cl1 O12 106.6(3) . . ?
O23 Cl2 O24 109.4(2) . . ?
O23 Cl2 O22 109.4(2) . . ?
O24 Cl2 O22 109.4(2) . . ?
O23 Cl2 O21 110.0(2) . . ?
O24 Cl2 O21 108.7(2) . . ?
O22 Cl2 O21 110.0(3) . . ?
O51 C52 C53 118.0(14) . . ?
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 N31 1.918(4) . y
Cu1 N1 2.021(3) . y
Cu1 N3C 2.067(3) . y
Cu1 N3A 2.083(3) . y
Cu1 O33 2.586(3) 3_667 y
Cu2 N41 1.916(4) . y
Cu2 N2 2.010(3) . y
Cu2 N4A 2.067(3) . y
Cu2 N4B 2.076(3) . y
N1 C1B 1.485(5) . ?
N1 C1A 1.490(5) . ?
N1 C1C 1.497(5) . ?
C1A C2A 1.520(6) . ?
C2A N3A 1.488(5) . ?
N3A C13A 1.481(5) . ?
N3A C3A 1.507(5) . ?
C3A C4A 1.512(5) . ?
C4A C5A 1.387(6) . ?
C4A C9A 1.400(6) . ?
C5A C6A 1.391(6) . ?
C6A C7A 1.390(6) . ?
C7A C8A 1.379(6) . ?
C7A C10A 1.501(5) . ?
C8A C9A 1.385(6) . ?
C10A N4A 1.504(5) . ?
N4A C14A 1.492(5) . ?
N4A C11A 1.497(5) . ?
C11A C12A 1.518(6) . ?
C12A N2 1.484(5) . ?
N2 C12B 1.487(5) . ?
N2 C12C 1.507(5) . ?
C1B C2B 1.524(6) . ?
C2B N3B 1.467(5) . ?
N3B C3B 1.460(6) . ?
N3B C13B 1.467(6) . ?
C3B C4B 1.518(6) . ?
C4B C9B 1.376(6) . ?
C4B C5B 1.397(6) . ?
C5B C6B 1.384(6) . ?
C6B C7B 1.394(6) . ?
C7B C8B 1.385(6) . ?
C7B C10B 1.512(6) . ?
C8B C9B 1.390(6) . ?
C10B N4B 1.498(5) . ?
N4B C11B 1.484(5) . ?
N4B C14B 1.490(5) . ?
C11B C12B 1.508(6) . ?
C1C C2C 1.524(6) . ?
C2C N3C 1.482(5) . ?
N3C C13C 1.490(5) . ?
N3C C3C 1.504(6) . ?
C3C C4C 1.507(6) . ?
C4C C5C 1.393(6) . ?
C4C C9C 1.395(6) . ?
C5C C6C 1.388(6) . ?
C6C C7C 1.393(6) . ?
C7C C8C 1.381(5) . ?
C7C C10C 1.512(5) . ?
C8C C9C 1.393(6) . ?
C10C N4C 1.471(5) . ?
N4C C14C 1.464(5) . ?
N4C C11C 1.470(5) . ?
C11C C12C 1.524(6) . ?
N31 C32 1.175(5) . ?
C32 O33 1.201(5) . ?
N41 C42 1.170(7) . ?
C42 O43 1.208(8) . ?
C42' O43' 1.18(3) . ?
Cl1 O13 1.397(4) . ?
Cl1 O11 1.415(4) . ?
Cl1 O14 1.430(4) . ?
Cl1 O12 1.467(5) . ?
Cl2 O23 1.423(4) . ?
Cl2 O24 1.424(3) . ?
Cl2 O22 1.425(4) . ?
Cl2 O21 1.427(4) . ?
O51 C52 1.292(17) . ?
C52 C53 1.324(19) . ?
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
O51 H51 N3B 0.84 2.04 2.716(15) 136.9 .
O51' H51' O14 0.84 2.49 3.207(17) 143.9 .
