#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:36:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179756 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005207.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_7005207
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            'C47 H72 Cl2 Cu2 N10 O11'
_chemical_formula_weight         1151.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.3320(10)
_cell_angle_beta                 104.3400(10)
_cell_angle_gamma                102.9450(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9441(5)
_cell_length_b                   13.3353(6)
_cell_length_c                   18.3828(8)
_cell_measurement_reflns_used    10393
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.40
_cell_volume                     2582.9(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.871
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22146
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.851559
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
interpereted as 2CH3CN per asymmetric unit.
;
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         11629
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0331
_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)+(0.0480P)²+0.4382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                9407
_reflns_number_total             11629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B617907J.txt
_cod_data_source_block           complex5(me6cusq)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        2582.92(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005207
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
Cu1 Cu 0.40189(2) 0.779419(17) 0.329682(12) 0.02167(6) Uani 1 1 d U . .
Cu2 Cu 0.59016(2) 1.090762(17) 0.298589(13) 0.02154(6) Uani 1 1 d U . .
N1 N 0.39337(14) 0.64175(12) 0.24635(9) 0.0233(3) Uani 1 1 d U . .
C1A C 0.48217(19) 0.67631(15) 0.20639(11) 0.0270(4) Uani 1 1 d U . .
H1A1 H 0.5647 0.7072 0.2471 0.032 Uiso 1 1 calc R . .
H1A2 H 0.4641 0.7366 0.1891 0.032 Uiso 1 1 calc R . .
C2A C 0.4856(2) 0.58832(16) 0.13402(12) 0.0314(4) Uani 1 1 d U . .
H2A1 H 0.4009 0.5467 0.0980 0.038 Uiso 1 1 calc R . .
H2A2 H 0.5279 0.6253 0.1041 0.038 Uiso 1 1 calc R . .
N3A N 0.54578(18) 0.50969(14) 0.15277(11) 0.0372(4) Uani 1 1 d U . .
C13A C 0.5130(3) 0.41346(17) 0.07968(14) 0.0462(6) Uani 1 1 d U . .
H13A H 0.4249 0.3766 0.0601 0.069 Uiso 1 1 calc R . .
H13B H 0.5556 0.3622 0.0917 0.069 Uiso 1 1 calc R . .
H13C H 0.5367 0.4372 0.0383 0.069 Uiso 1 1 calc R . .
C3A C 0.6785(2) 0.55813(18) 0.19249(13) 0.0391(5) Uani 1 1 d U . .
H3A1 H 0.7114 0.4992 0.2017 0.047 Uiso 1 1 calc R . .
H3A2 H 0.6943 0.6133 0.2459 0.047 Uiso 1 1 calc R . .
C4A C 0.7495(2) 0.61330(17) 0.14828(12) 0.0332(4) Uani 1 1 d U . .
C5A C 0.7886(2) 0.55233(18) 0.08968(13) 0.0372(5) Uani 1 1 d U . .
H5A H 0.7725 0.4754 0.0779 0.045 Uiso 1 1 calc R . .
C6A C 0.8505(2) 0.60374(18) 0.04895(13) 0.0370(5) Uani 1 1 d U . .
H6A H 0.8760 0.5616 0.0090 0.044 Uiso 1 1 calc R . .
C7A C 0.87570(18) 0.71597(18) 0.06578(12) 0.0321(4) Uani 1 1 d U . .
H7A H 0.9187 0.7502 0.0375 0.039 Uiso 1 1 calc R . .
C8A C 0.83836(17) 0.77937(16) 0.12415(11) 0.0279(4) Uani 1 1 d U . .
C9A C 0.77620(18) 0.72587(17) 0.16444(11) 0.0295(4) Uani 1 1 d U . .
H9A H 0.7510 0.7680 0.2046 0.035 Uiso 1 1 calc R . .
C10A C 0.86685(18) 0.90268(16) 0.14483(11) 0.0285(4) Uani 1 1 d U . .
H10A H 0.8691 0.9354 0.2009 0.034 Uiso 1 1 calc R . .
H10B H 0.9497 0.9324 0.1434 0.034 Uiso 1 1 calc R . .
N4A N 0.78364(15) 0.94090(14) 0.09378(9) 0.0281(3) Uani 1 1 d U . .
C14A C 0.7909(2) 0.9133(2) 0.01224(13) 0.0412(5) Uani 1 1 d U . .
H14A H 0.8765 0.9347 0.0154 0.062 Uiso 1 1 calc R . .
H14B H 0.7479 0.9529 -0.0162 0.062 Uiso 1 1 calc R . .
H14C H 0.7532 0.8338 -0.0169 0.062 Uiso 1 1 calc R . .
C11A C 0.65642(18) 0.90480(17) 0.08955(11) 0.0286(4) Uani 1 1 d U . .
H11A H 0.6273 0.8233 0.0692 0.034 Uiso 1 1 calc R . .
H11B H 0.6078 0.9285 0.0495 0.034 Uiso 1 1 calc R . .
C12A C 0.63000(17) 0.94631(15) 0.16783(11) 0.0247(4) Uani 1 1 d U . .
H12A H 0.5445 0.9056 0.1587 0.030 Uiso 1 1 calc R . .
H12B H 0.6825 0.9264 0.2087 0.030 Uiso 1 1 calc R . .
N2 N 0.64746(14) 1.06681(12) 0.20287(9) 0.0235(3) Uani 1 1 d U . .
C1B C 0.26655(18) 0.59222(15) 0.18863(11) 0.0277(4) Uani 1 1 d U . .
H1B1 H 0.2507 0.5130 0.1595 0.033 Uiso 1 1 calc R . .
H1B2 H 0.2556 0.6291 0.1488 0.033 Uiso 1 1 calc R . .
C2B C 0.17829(18) 0.60583(15) 0.23421(12) 0.0291(4) Uani 1 1 d U . .
H2B1 H 0.0938 0.5755 0.1961 0.035 Uiso 1 1 calc R . .
H2B2 H 0.1856 0.5649 0.2716 0.035 Uiso 1 1 calc R . .
N3B N 0.20588(14) 0.72504(13) 0.28021(9) 0.0246(3) Uani 1 1 d U . .
C13B C 0.1581(2) 0.73991(18) 0.34816(12) 0.0332(4) Uani 1 1 d U . .
H13D H 0.0689 0.7125 0.3273 0.050 Uiso 1 1 calc R . .
H13E H 0.1854 0.8183 0.3812 0.050 Uiso 1 1 calc R . .
H13F H 0.1883 0.6988 0.3809 0.050 Uiso 1 1 calc R . .
C3B C 0.14292(18) 0.77288(16) 0.22378(11) 0.0278(4) Uani 1 1 d U . .
H3B1 H 0.0540 0.7421 0.2112 0.033 Uiso 1 1 calc R . .
H3B2 H 0.1604 0.7480 0.1730 0.033 Uiso 1 1 calc R . .
C4B C 0.17675(17) 0.89611(16) 0.25327(11) 0.0254(4) Uani 1 1 d U . .
C5B C 0.12824(18) 0.95528(17) 0.30610(12) 0.0296(4) Uani 1 1 d U . .
H5B H 0.0753 0.9175 0.3276 0.035 Uiso 1 1 calc R . .
C6B C 0.15667(17) 1.06844(16) 0.32740(12) 0.0294(4) Uani 1 1 d U . .
H6B H 0.1248 1.1079 0.3645 0.035 Uiso 1 1 calc R . .
C7B C 0.23122(17) 1.12444(16) 0.29502(11) 0.0279(4) Uani 1 1 d U . .
H7B H 0.2487 1.2018 0.3088 0.033 Uiso 1 1 calc R . .
C8B C 0.28042(17) 1.06710(16) 0.24215(11) 0.0260(4) Uani 1 1 d U . .
C9B C 0.25249(17) 0.95400(15) 0.22206(11) 0.0252(4) Uani 1 1 d U . .
H9B H 0.2860 0.9149 0.1860 0.030 Uiso 1 1 calc R . .
C10B C 0.35510(18) 1.12111(16) 0.20030(11) 0.0285(4) Uani 1 1 d U . .
H10C H 0.3497 1.0638 0.1505 0.034 Uiso 1 1 calc R . .
H10D H 0.3180 1.1742 0.1841 0.034 Uiso 1 1 calc R . .
N4B N 0.48702(15) 1.18050(13) 0.24810(9) 0.0256(3) Uani 1 1 d U . .
C14B C 0.4975(2) 1.28303(16) 0.31159(13) 0.0349(5) Uani 1 1 d U . .
H14D H 0.4517 1.3247 0.2874 0.052 Uiso 1 1 calc R . .
H14E H 0.5834 1.3279 0.3378 0.052 Uiso 1 1 calc R . .
H14F H 0.4643 1.2643 0.3515 0.052 Uiso 1 1 calc R . .
C11B C 0.5484(2) 1.20667(17) 0.19113(13) 0.0320(4) Uani 1 1 d U . .
H11C H 0.6257 1.2678 0.2213 0.038 Uiso 1 1 calc R . .
H11D H 0.4955 1.2303 0.1532 0.038 Uiso 1 1 calc R . .
C12B C 0.57406(18) 1.10586(16) 0.14497(11) 0.0281(4) Uani 1 1 d U . .
H12C H 0.4964 1.0469 0.1108 0.034 Uiso 1 1 calc R . .
H12D H 0.6194 1.1243 0.1096 0.034 Uiso 1 1 calc R . .
C1C C 0.42491(18) 0.56480(15) 0.28808(11) 0.0266(4) Uani 1 1 d U . .
H1C1 H 0.4488 0.5081 0.2531 0.032 Uiso 1 1 calc R . .
H1C2 H 0.3530 0.5271 0.2991 0.032 Uiso 1 1 calc R . .
C2C C 0.52882(19) 0.62931(16) 0.36604(11) 0.0280(4) Uani 1 1 d U . .
H2C1 H 0.5424 0.5807 0.3970 0.034 Uiso 1 1 calc R . .
H2C2 H 0.6043 0.6560 0.3544 0.034 Uiso 1 1 calc R . .
N3C N 0.50178(14) 0.72458(12) 0.41472(9) 0.0227(3) Uani 1 1 d U . .
C13C C 0.41579(18) 0.68474(16) 0.45440(11) 0.0281(4) Uani 1 1 d U . .
H13G H 0.4541 0.6517 0.4909 0.042 Uiso 1 1 calc R . .
H13H H 0.3415 0.6295 0.4135 0.042 Uiso 1 1 calc R . .
H13I H 0.3951 0.7468 0.4849 0.042 Uiso 1 1 calc R . .
C3C C 0.61509(17) 0.80279(15) 0.48198(11) 0.0250(4) Uani 1 1 d U . .
H3C1 H 0.5923 0.8595 0.5178 0.030 Uiso 1 1 calc R . .
H3C2 H 0.6495 0.7615 0.5139 0.030 Uiso 1 1 calc R . .
C4C C 0.71226(17) 0.85957(16) 0.45531(11) 0.0248(4) Uani 1 1 d U . .
C5C C 0.79624(17) 0.81014(16) 0.43292(11) 0.0290(4) Uani 1 1 d U . .
H5C H 0.7916 0.7382 0.4332 0.035 Uiso 1 1 calc R . .
C6C C 0.88594(18) 0.86590(17) 0.41032(12) 0.0325(4) Uani 1 1 d U . .
H6C H 0.9413 0.8312 0.3936 0.039 Uiso 1 1 calc R . .
C7C C 0.89579(18) 0.97218(17) 0.41184(12) 0.0309(4) Uani 1 1 d U . .
H7C H 0.9586 1.0101 0.3970 0.037 Uiso 1 1 calc R . .
C8C C 0.81413(17) 1.02380(16) 0.43506(11) 0.0259(4) Uani 1 1 d U . .
C9C C 0.72342(16) 0.96627(15) 0.45692(11) 0.0244(4) Uani 1 1 d U . .
H9C H 0.6678 1.0008 0.4733 0.029 Uiso 1 1 calc R . .
C10C C 0.82928(18) 1.14250(16) 0.44478(11) 0.0278(4) Uani 1 1 d U . .
H10E H 0.7897 1.1718 0.4837 0.033 Uiso 1 1 calc R . .
H10F H 0.9173 1.1842 0.4689 0.033 Uiso 1 1 calc R . .
N4C N 0.77964(14) 1.16568(12) 0.37044(9) 0.0239(3) Uani 1 1 d U . .
C14C C 0.80413(19) 1.28717(15) 0.39782(12) 0.0322(4) Uani 1 1 d U . .
H14G H 0.7605 1.3085 0.4353 0.048 Uiso 1 1 calc R . .
H14H H 0.7762 1.3084 0.3513 0.048 Uiso 1 1 calc R . .
H14I H 0.8918 1.3245 0.4249 0.048 Uiso 1 1 calc R . .
C11C C 0.84402(17) 1.13242(16) 0.31275(11) 0.0274(4) Uani 1 1 d U . .
H11E H 0.8474 1.0571 0.3066 0.033 Uiso 1 1 calc R . .
H11F H 0.9286 1.1831 0.3338 0.033 Uiso 1 1 calc R . .
C12C C 0.77865(17) 1.13528(16) 0.23186(11) 0.0275(4) Uani 1 1 d U . .
H12E H 0.7845 1.2122 0.2366 0.033 Uiso 1 1 calc R . .
H12F H 0.8178 1.1066 0.1925 0.033 Uiso 1 1 calc R . .
C1 C 0.48204(15) 0.97866(14) 0.36023(10) 0.0197(3) Uani 1 1 d U . .
O1 O 0.49959(11) 0.92211(10) 0.29656(7) 0.0229(3) Uani 1 1 d U . .
O2 O 0.42701(11) 0.92824(10) 0.39725(7) 0.0227(3) Uani 1 1 d U . .
O3 O 0.52344(11) 1.08456(10) 0.38379(7) 0.0226(3) Uani 1 1 d U . .
Cl1 Cl 0.26077(5) 0.77441(4) 0.00506(3) 0.03673(12) Uani 1 1 d DU . .
O11 O 0.24665(18) 0.72213(14) -0.07752(9) 0.0522(4) Uani 1 1 d DU . .
O12 O 0.3292(2) 0.88691(15) 0.03116(12) 0.0734(6) Uani 1 1 d DU . .
O13 O 0.3261(3) 0.7276(2) 0.05443(13) 0.1058(10) Uani 1 1 d DU . .
O14 O 0.1477(2) 0.7652(3) 0.01395(15) 0.1429(15) Uani 1 1 d DU . .
Cl2 Cl 0.21357(5) 0.41744(4) 0.43046(4) 0.04181(13) Uani 0.60 1 d PDU A 1
O21 O 0.13270(18) 0.31524(14) 0.42177(13) 0.0637(5) Uani 0.60 1 d PDU A 1
O22 O 0.2827(7) 0.4706(5) 0.5133(3) 0.126(3) Uani 0.60 1 d PDU A 1
O23 O 0.2826(9) 0.4062(4) 0.3832(6) 0.151(4) Uani 0.60 1 d PDU A 1
O24 O 0.1529(4) 0.4939(4) 0.4179(5) 0.1035(19) Uani 0.60 1 d PDU A 1
Cl2' Cl 0.21357(5) 0.41744(4) 0.43046(4) 0.04181(13) Uani 0.40 1 d PDU B 2
O21' O 0.13270(18) 0.31524(14) 0.42177(13) 0.0637(5) Uani 0.40 1 d PDU B 2
O22' O 0.2258(13) 0.5004(5) 0.4914(7) 0.148(5) Uani 0.40 1 d PDU B 2
O23' O 0.3286(6) 0.4048(7) 0.4337(7) 0.099(4) Uani 0.40 1 d PDU B 2
O24' O 0.1795(9) 0.4372(9) 0.3586(5) 0.120(3) Uani 0.40 1 d PDU B 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
O2 Cu1 N1 167.57(6) . . y
O2 Cu1 N3C 100.29(5) . . y
N1 Cu1 N3C 86.15(6) . . y
O2 Cu1 N3B 98.74(6) . . y
N1 Cu1 N3B 86.13(6) . . y
N3C Cu1 N3B 124.10(6) . . y
O2 Cu1 O1 62.23(5) . . y
N1 Cu1 O1 105.34(5) . . y
N3C Cu1 O1 120.58(5) . . y
N3B Cu1 O1 114.86(5) . . y
O3 Cu2 N2 169.46(6) . . y
O3 Cu2 N4B 98.84(6) . . y
N2 Cu2 N4B 86.45(6) . . y
O3 Cu2 N4C 98.60(5) . . y
N2 Cu2 N4C 86.16(6) . . y
N4B Cu2 N4C 121.75(6) . . y
O3 Cu2 O1 63.17(5) . . y
N2 Cu2 O1 106.28(5) . . y
N4B Cu2 O1 121.28(5) . . y
N4C Cu2 O1 116.23(5) . . y
C1B N1 C1A 111.45(14) . . ?
C1B N1 C1C 110.30(14) . . ?
C1A N1 C1C 112.97(14) . . ?
C1B N1 Cu1 108.03(11) . . ?
C1A N1 Cu1 105.98(10) . . ?
C1C N1 Cu1 107.84(11) . . ?
N1 C1A C2A 117.23(15) . . ?
N3A C2A C1A 115.28(17) . . ?
C13A N3A C2A 109.45(18) . . ?
C13A N3A C3A 112.09(18) . . ?
C2A N3A C3A 113.75(16) . . ?
N3A C3A C4A 116.63(18) . . ?
C9A C4A C5A 118.1(2) . . ?
C9A C4A C3A 120.65(18) . . ?
C5A C4A C3A 121.25(19) . . ?
C6A C5A C4A 120.3(2) . . ?
C5A C6A C7A 120.69(19) . . ?
C6A C7A C8A 120.5(2) . . ?
C9A C8A C7A 117.82(19) . . ?
C9A C8A C10A 120.60(17) . . ?
C7A C8A C10A 121.56(18) . . ?
C4A C9A C8A 122.62(18) . . ?
N4A C10A C8A 117.31(16) . . ?
C11A N4A C14A 109.79(16) . . ?
C11A N4A C10A 115.20(15) . . ?
C14A N4A C10A 112.01(16) . . ?
N4A C11A C12A 116.54(16) . . ?
N2 C12A C11A 117.74(15) . . ?
C12B N2 C12A 112.11(14) . . ?
C12B N2 C12C 109.46(14) . . ?
C12A N2 C12C 112.18(14) . . ?
C12B N2 Cu2 107.94(11) . . ?
C12A N2 Cu2 107.41(10) . . ?
C12C N2 Cu2 107.53(11) . . ?
N1 C1B C2B 109.21(15) . . ?
N3B C2B C1B 109.34(15) . . ?
C13B N3B C2B 110.82(15) . . ?
C13B N3B C3B 108.53(15) . . ?
C2B N3B C3B 107.28(14) . . ?
C13B N3B Cu1 107.68(12) . . ?
C2B N3B Cu1 101.90(11) . . ?
C3B N3B Cu1 120.37(11) . . ?
N3B C3B C4B 116.05(15) . . ?
C9B C4B C5B 118.07(18) . . ?
C9B C4B C3B 118.74(17) . . ?
C5B C4B C3B 123.01(18) . . ?
C6B C5B C4B 120.60(19) . . ?
C5B C6B C7B 120.46(18) . . ?
C6B C7B C8B 119.89(18) . . ?
C9B C8B C7B 119.10(18) . . ?
C9B C8B C10B 117.92(17) . . ?
C7B C8B C10B 122.80(17) . . ?
C8B C9B C4B 121.87(17) . . ?
N4B C10B C8B 115.92(15) . . ?
C14B N4B C11B 110.61(15) . . ?
C14B N4B C10B 108.91(15) . . ?
C11B N4B C10B 107.02(15) . . ?
C14B N4B Cu2 110.22(12) . . ?
C11B N4B Cu2 102.33(11) . . ?
C10B N4B Cu2 117.47(11) . . ?
N4B C11B C12B 109.71(15) . . ?
N2 C12B C11B 109.29(15) . . ?
N1 C1C C2C 109.44(15) . . ?
N3C C2C C1C 110.74(15) . . ?
C2C N3C C13C 109.08(14) . . ?
C2C N3C C3C 110.42(14) . . ?
C13C N3C C3C 105.56(14) . . ?
C2C N3C Cu1 105.10(11) . . ?
C13C N3C Cu1 105.47(11) . . ?
C3C N3C Cu1 120.77(11) . . ?
C4C C3C N3C 114.66(14) . . ?
C9C C4C C5C 118.90(18) . . ?
C9C C4C C3C 119.31(16) . . ?
C5C C4C C3C 121.70(17) . . ?
C6C C5C C4C 120.03(19) . . ?
C5C C6C C7C 120.49(18) . . ?
C6C C7C C8C 120.51(18) . . ?
C9C C8C C7C 118.41(18) . . ?
C9C C8C C10C 119.53(17) . . ?
C7C C8C C10C 121.77(18) . . ?
C4C C9C C8C 121.63(17) . . ?
N4C C10C C8C 116.84(15) . . ?
C11C N4C C14C 109.83(15) . . ?
C11C N4C C10C 110.31(15) . . ?
C14C N4C C10C 105.27(14) . . ?
C11C N4C Cu2 103.66(11) . . ?
C14C N4C Cu2 107.01(12) . . ?
C10C N4C Cu2 120.53(11) . . ?
N4C C11C C12C 110.29(15) . . ?
N2 C12C C11C 110.07(15) . . ?
O2 C1 O3 123.09(15) . . ?
O2 C1 O1 119.33(15) . . ?
O3 C1 O1 117.57(15) . . ?
C1 O1 Cu2 82.60(10) . . ?
C1 O1 Cu1 80.46(10) . . ?
Cu2 O1 Cu1 163.01(6) . . y
C1 O2 Cu1 97.97(10) . . ?
C1 O3 Cu2 96.65(10) . . ?
O14 Cl1 O12 109.7(2) . . ?
O14 Cl1 O13 109.8(2) . . ?
O12 Cl1 O13 107.04(15) . . ?
O14 Cl1 O11 109.86(13) . . ?
O12 Cl1 O11 109.23(12) . . ?
O13 Cl1 O11 111.20(13) . . ?
O23 Cl2 O24 109.5(4) . . ?
O23 Cl2 O22 113.2(5) . . ?
O24 Cl2 O22 100.6(4) . . ?
O23 Cl2 O21 113.2(2) . . ?
O24 Cl2 O21 112.8(2) . . ?
O22 Cl2 O21 107.0(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 O2 1.9323(12) . y
Cu1 N1 1.9962(15) . y
Cu1 N3C 2.1241(15) . y
Cu1 N3B 2.1558(16) . y
Cu1 O1 2.3156(12) . y
Cu2 O3 1.9382(12) . y
Cu2 N2 2.0111(15) . y
Cu2 N4B 2.1284(16) . y
Cu2 N4C 2.1515(16) . y
Cu2 O1 2.2522(12) . y
N1 C1B 1.489(2) . ?
N1 C1A 1.495(2) . ?
N1 C1C 1.502(2) . ?
C1A C2A 1.523(2) . ?
C2A N3A 1.468(3) . ?
N3A C13A 1.466(3) . ?
N3A C3A 1.472(3) . ?
C3A C4A 1.523(3) . ?
C4A C9A 1.390(3) . ?
C4A C5A 1.402(3) . ?
C5A C6A 1.383(3) . ?
C6A C7A 1.385(3) . ?
C7A C8A 1.400(3) . ?
C8A C9A 1.393(3) . ?
C8A C10A 1.516(3) . ?
C10A N4A 1.470(2) . ?
N4A C11A 1.463(2) . ?
N4A C14A 1.469(2) . ?
C11A C12A 1.527(2) . ?
C12A N2 1.497(2) . ?
N2 C12B 1.492(2) . ?
N2 C12C 1.498(2) . ?
C1B C2B 1.511(3) . ?
C2B N3B 1.491(2) . ?
N3B C13B 1.480(2) . ?
N3B C3B 1.500(2) . ?
C3B C4B 1.500(3) . ?
C4B C9B 1.392(3) . ?
C4B C5B 1.398(3) . ?
C5B C6B 1.385(3) . ?
C6B C7B 1.385(3) . ?
C7B C8B 1.393(3) . ?
C8B C9B 1.387(3) . ?
C8B C10B 1.507(3) . ?
C10B N4B 1.499(3) . ?
N4B C14B 1.484(2) . ?
N4B C11B 1.493(2) . ?
C11B C12B 1.514(3) . ?
C1C C2C 1.511(3) . ?
C2C N3C 1.486(2) . ?
N3C C13C 1.488(2) . ?
N3C C3C 1.504(2) . ?
C3C C4C 1.503(3) . ?
C4C C9C 1.390(3) . ?
C4C C5C 1.399(3) . ?
C5C C6C 1.382(3) . ?
C6C C7C 1.387(3) . ?
C7C C8C 1.396(3) . ?
C8C C9C 1.393(3) . ?
C8C C10C 1.505(3) . ?
C10C N4C 1.494(2) . ?
N4C C11C 1.485(2) . ?
N4C C14C 1.490(2) . ?
C11C C12C 1.514(3) . ?
C1 O2 1.276(2) . ?
C1 O3 1.290(2) . ?
C1 O1 1.296(2) . ?
Cl1 O14 1.383(2) . ?
Cl1 O12 1.4142(19) . ?
Cl1 O13 1.418(2) . ?
Cl1 O11 1.4297(16) . ?
Cl2 O23 1.340(4) . ?
Cl2 O24 1.413(4) . ?
Cl2 O22 1.419(5) . ?
Cl2 O21 1.4238(17) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.005 0.365 0.229 153.1 42.5
2 -0.006 0.635 0.771 152.5 42.6
3 0.103 0.942 0.068 5.3 -0.1
4 0.897 0.057 0.932 5.6 -0.1
