#------------------------------------------------------------------------------
#$Date: 2023-12-08 15:16:31 +0100 (Fri 08 de Dec de 2023) $
#$Revision: 288183 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009310.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_7009310
loop_
_publ_author_name
'Drew, Michael G. B.'
'Farrell, David'
'Morgan, Grace G.'
'McKee, Vickie'
'Nelson, Jane'
_publ_section_title
;
 d10 Cations within triple-helical cryptand hosts; a structural and
 modelling study
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1513
_journal_paper_doi               10.1039/a910240j
_journal_year                    2000
_chemical_formula_sum            'C36 H49.5 Cl2 Cu2 N8 O11.69'
_chemical_formula_weight         979.43
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   22.386(4)
_cell_length_b                   22.386(4)
_cell_length_c                   45.09(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      9.91
_cell_measurement_theta_min      5.13
_cell_volume                     19569(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_method       'ω 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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.1929
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5598
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.09
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             9127
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1985
_refine_ls_R_factor_gt           0.0814
_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)+(0.0933P)²+59.4822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.2251
_reflns_number_gt                2543
_reflns_number_total             5294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a910240j.txt
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

data name '_atom_site_symmetry_multiplicit' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        19567(10)
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C36 H49.50 Cl2 Cu2 N8 O11.69'
_cod_database_code               7009310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.25236(8) 0.24088(8) 0.28518(4) 0.0279(5) Uani 1 1 d . . .
Cu2 Cu 0.44280(8) 0.37896(8) 0.23076(4) 0.0297(5) Uani 1 1 d . . .
N1 N 0.1580(5) 0.1648(5) 0.3114(2) 0.030(3) Uani 1 1 d . . .
C1A C 0.1738(7) 0.1199(7) 0.3295(3) 0.036(4) Uani 1 1 d . . .
H1A1 H 0.1303 0.0841 0.3386 0.044 Uiso 1 1 calc R . .
H1A2 H 0.2045 0.1480 0.3458 0.044 Uiso 1 1 calc R . .
C2A C 0.2075(7) 0.0834(7) 0.3143(3) 0.038(4) Uani 1 1 d . . .
H2A1 H 0.1782 0.0564 0.2974 0.046 Uiso 1 1 calc R . .
H2A2 H 0.2091 0.0505 0.3285 0.046 Uiso 1 1 calc R . .
C3A C 0.2807(7) 0.1316(7) 0.3028(3) 0.029(3) Uani 1 1 d . . .
H3A1 H 0.3084 0.1644 0.3187 0.035 Uiso 1 1 calc R . .
H3A2 H 0.3028 0.1041 0.2977 0.035 Uiso 1 1 calc R . .
N3A N 0.2799(5) 0.1702(5) 0.2766(2) 0.023(3) Uani 1 1 d . . .
C4A C 0.2829(7) 0.1438(7) 0.2519(3) 0.035(4) Uani 1 1 d . . .
H4A H 0.2849 0.1024 0.2523 0.041 Uiso 1 1 calc R . .
C5A C 0.2836(7) 0.1738(7) 0.2238(3) 0.033(4) Uani 1 1 d . . .
C6A C 0.2644(9) 0.1461(8) 0.1962(4) 0.056(5) Uani 1 1 d . . .
H6A H 0.2462 0.0990 0.1909 0.067 Uiso 1 1 calc R . .
C7A C 0.2772(8) 0.2012(8) 0.1769(3) 0.050(4) Uani 1 1 d . . .
H7A H 0.2683 0.1978 0.1562 0.060 Uiso 1 1 calc R . .
C8A C 0.3037(7) 0.2583(7) 0.1929(3) 0.032(4) Uani 1 1 d . . .
O1A O 0.3104(4) 0.2435(4) 0.22193(18) 0.027(2) Uani 1 1 d . . .
C9A C 0.3337(7) 0.3284(7) 0.1849(3) 0.031(4) Uani 1 1 d . . .
H9A H 0.3176 0.3381 0.1670 0.038 Uiso 1 1 calc R . .
N4A N 0.3801(6) 0.3801(6) 0.1990(2) 0.031(3) Uani 1 1 d . . .
C10A C 0.4020(7) 0.4482(7) 0.1866(3) 0.045(4) Uani 1 1 d . . .
H10A H 0.4068 0.4801 0.2029 0.054 Uiso 1 1 calc R . .
H10B H 0.3659 0.4450 0.1729 0.054 Uiso 1 1 calc R . .
C11A C 0.4710(8) 0.4782(9) 0.1697(4) 0.076(6) Uani 1 1 d . . .
H11A H 0.4667 0.4438 0.1549 0.091 Uiso 1 1 calc R . .
H11B H 0.4780 0.5195 0.1587 0.091 Uiso 1 1 calc R . .
C12A C 0.5325(9) 0.4977(10) 0.1873(4) 0.076(6) Uani 1 1 d . . .
H12A H 0.5373 0.5334 0.2016 0.091 Uiso 1 1 calc R . .
H12B H 0.5727 0.5197 0.1738 0.091 Uiso 1 1 calc R . .
N2 N 0.5377(6) 0.4443(7) 0.2041(3) 0.051(4) Uani 1 1 d . . .
C1B C 0.1014(6) 0.1214(7) 0.2910(3) 0.040(4) Uani 1 1 d . . .
H1B1 H 0.0595 0.0930 0.3030 0.048 Uiso 1 1 calc R . .
H1B2 H 0.1132 0.0894 0.2809 0.048 Uiso 1 1 calc R . .
C2B C 0.0839(7) 0.1594(8) 0.2673(3) 0.053(5) Uani 1 1 d . . .
H2B1 H 0.0402 0.1257 0.2576 0.064 Uiso 1 1 calc R . .
H2B2 H 0.0759 0.1941 0.2773 0.064 Uiso 1 1 calc R . .
C3B C 0.1377(7) 0.1951(8) 0.2436(3) 0.046(4) Uani 1 1 d . . .
H3B1 H 0.1521 0.1628 0.2359 0.056 Uiso 1 1 calc R . .
H3B2 H 0.1171 0.2075 0.2270 0.056 Uiso 1 1 calc R . .
N3B N 0.1991(6) 0.2580(7) 0.2544(2) 0.035(3) Uani 1 1 d . . .
C4B C 0.2055(8) 0.3166(9) 0.2458(3) 0.045(4) Uani 1 1 d . . .
H4B H 0.1699 0.3149 0.2337 0.054 Uiso 1 1 calc R . .
C5B C 0.2616(8) 0.3829(8) 0.2531(3) 0.040(4) Uani 1 1 d . . .
C6B C 0.2663(10) 0.4447(10) 0.2551(4) 0.057(5) Uani 1 1 d . . .
H6B H 0.2306 0.4545 0.2507 0.069 Uiso 1 1 calc R . .
C7B C 0.3312(12) 0.4913(10) 0.2646(4) 0.071(6) Uani 1 1 d . . .
H7B H 0.3483 0.5385 0.2692 0.085 Uiso 1 1 calc R . .
C8B C 0.3672(10) 0.4562(8) 0.2661(3) 0.044(4) Uani 1 1 d . . .
O1B O 0.3232(5) 0.3887(5) 0.2594(2) 0.036(2) Uani 1 1 d . . .
C9B C 0.4375(10) 0.4784(8) 0.2732(4) 0.053(5) Uani 1 1 d . . .
H9B H 0.4619 0.5182 0.2852 0.064 Uiso 1 1 calc R . .
N4B N 0.4687(6) 0.4482(6) 0.2643(2) 0.037(3) Uani 1 1 d . . .
C10B C 0.5404(8) 0.4770(8) 0.2744(3) 0.059(5) Uani 1 1 d . . .
H10C H 0.5489 0.5102 0.2906 0.071 Uiso 1 1 calc R . .
H10D H 0.5458 0.4391 0.2828 0.071 Uiso 1 1 calc R . .
C11B C 0.5925(10) 0.5116(12) 0.2518(5) 0.102(9) Uani 1 1 d . . .
H11C H 0.5894 0.5525 0.2456 0.122 Uiso 1 1 calc R . .
H11D H 0.6376 0.5295 0.2617 0.122 Uiso 1 1 calc R . .
C12B C 0.5960(8) 0.4804(12) 0.2259(5) 0.100(8) Uani 1 1 d . . .
H12C H 0.6093 0.4461 0.2319 0.120 Uiso 1 1 calc R . .
H12D H 0.6354 0.5164 0.2146 0.120 Uiso 1 1 calc R . .
C1C C 0.1346(8) 0.2016(9) 0.3318(3) 0.058(5) Uani 1 1 d . . .
H1C1 H 0.0991 0.1674 0.3453 0.070 Uiso 1 1 calc R . .
H1C2 H 0.1126 0.2224 0.3198 0.070 Uiso 1 1 calc R . .
C2C C 0.1915(8) 0.2578(8) 0.3503(3) 0.049(4) Uani 1 1 d . . .
H2C1 H 0.1695 0.2731 0.3653 0.059 Uiso 1 1 calc R . .
H2C2 H 0.2150 0.2370 0.3612 0.059 Uiso 1 1 calc R . .
C3C C 0.2457(8) 0.3208(7) 0.3345(3) 0.045(4) Uani 1 1 d . . .
H3C1 H 0.2234 0.3359 0.3197 0.055 Uiso 1 1 calc R . .
H3C2 H 0.2701 0.3587 0.3490 0.055 Uiso 1 1 calc R . .
N3C N 0.2961(6) 0.3067(6) 0.3195(2) 0.034(3) Uani 1 1 d . . .
C4C C 0.3537(8) 0.3296(7) 0.3322(3) 0.042(4) Uani 1 1 d . . .
H4C H 0.3595 0.3534 0.3504 0.051 Uiso 1 1 calc R . .
C5C C 0.4131(8) 0.3236(7) 0.3219(3) 0.041(4) Uani 1 1 d . . .
C6C C 0.4681(7) 0.3279(7) 0.3355(3) 0.037(4) Uani 1 1 d . . .
H6C H 0.4814 0.3410 0.3555 0.044 Uiso 1 1 calc R . .
C7C C 0.5025(7) 0.3094(7) 0.3147(3) 0.035(4) Uani 1 1 d . . .
H7C H 0.5426 0.3059 0.3181 0.042 Uiso 1 1 calc R . .
C8C C 0.4674(7) 0.2974(7) 0.2887(3) 0.033(4) Uani 1 1 d . . .
O1C O 0.4107(4) 0.3043(4) 0.29261(19) 0.029(2) Uani 1 1 d . . .
C9C C 0.4793(7) 0.2811(7) 0.2599(3) 0.029(3) Uani 1 1 d . . .
H9C H 0.4996 0.2528 0.2581 0.035 Uiso 1 1 calc R . .
N4C N 0.4647(6) 0.3019(6) 0.2360(3) 0.036(3) Uani 1 1 d . . .
C10C C 0.4802(9) 0.2795(9) 0.2076(3) 0.056(5) Uani 1 1 d . . .
H10E H 0.4861 0.2392 0.2112 0.067 Uiso 1 1 calc R . .
H10F H 0.4407 0.2650 0.1939 0.067 Uiso 1 1 calc R . .
C11C C 0.5428(12) 0.3347(14) 0.1936(5) 0.116(9) Uani 1 1 d . . .
H11E H 0.5811 0.3476 0.2078 0.139 Uiso 1 1 calc R . .
H11F H 0.5527 0.3143 0.1762 0.139 Uiso 1 1 calc R . .
C12C C 0.5469(10) 0.3988(13) 0.1837(4) 0.097(9) Uani 1 1 d . . .
H12E H 0.5927 0.4269 0.1743 0.117 Uiso 1 1 calc R . .
H12F H 0.5122 0.3863 0.1678 0.117 Uiso 1 1 calc R . .
Cl1 Cl 0.3333 0.6667 0.05122(16) 0.0451(18) Uani 1 3 d S . .
O11 O 0.3333 0.6667 0.0186(4) 0.067(6) Uani 1 3 d S . .
O12 O 0.2713(5) 0.6640(5) 0.0612(3) 0.062(3) Uani 1 1 d . . .
Cl2 Cl 0.0000 0.0000 0.05692(18) 0.054(3) Uani 0.458(18) 3 d SP . 1
O21 O 0.0000 0.0000 0.0891(8) 0.039(10) Uiso 0.458(18) 3 d SP . 1
O22 O 0.0541(12) 0.0646(11) 0.0455(6) 0.041(7) Uiso 0.458(18) 1 d P . 1
Cl2' Cl 0.0000 0.0000 0.05692(18) 0.054(3) Uani 0.54 3 d SP . 2
O21' O 0.0000 0.0000 0.0189(10) 0.104(16) Uiso 0.542(18) 3 d SP . 2
O22' O 0.0492(10) 0.0679(10) 0.0603(5) 0.038(6) Uiso 0.542(18) 1 d P . 2
Cl3 Cl 0.0000 0.0000 0.2095(2) 0.075(2) Uani 1 3 d S . .
O31 O 0.0000 0.0000 0.2430(5) 0.141(11) Uani 1 3 d S . .
O32 O 0.0649(8) 0.0471(10) 0.2039(4) 0.169(9) Uani 1 1 d . . .
Cl4 Cl 0.2918(3) -0.0198(2) 0.23601(14) 0.0836(18) Uani 1 1 d . . .
O41 O 0.3388(6) 0.0402(7) 0.2212(3) 0.087(4) Uani 1 1 d . . .
O42 O 0.2969(9) -0.0765(7) 0.2284(4) 0.123(6) Uani 1 1 d . . .
O43 O 0.2848(14) -0.0134(10) 0.2638(3) 0.192(11) Uani 1 1 d . . .
O44 O 0.2263(9) -0.0269(10) 0.2221(5) 0.170(8) Uani 1 1 d . . .
O1W O 0.2155(16) 0.6869(17) 0.1290(7) 0.132(12) Uiso 0.50 1 d P . .
O2W O 0.203(3) 0.600(3) 0.1682(12) 0.094(17) Uiso 0.25 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
N3B Cu1 N3A 117.9(4) . . y
N3B Cu1 N3C 120.9(5) . . y
N3A Cu1 N3C 119.8(4) . . y
N3B Cu1 N1 94.8(4) . . y
N3A Cu1 N1 92.7(4) . . y
N3C Cu1 N1 94.5(4) . . y
N3B Cu1 O1B 64.4(4) . . ?
N3A Cu1 O1B 125.2(3) . . ?
N3C Cu1 O1B 72.9(4) . . ?
N1 Cu1 O1B 141.7(3) . . ?
N3B Cu1 O1C 130.1(4) . . ?
N3A Cu1 O1C 69.6(3) . . ?
N3C Cu1 O1C 63.8(4) . . ?
N1 Cu1 O1C 135.0(3) . . ?
O1B Cu1 O1C 72.2(2) . . ?
N3B Cu1 O1A 69.1(3) . . ?
N3A Cu1 O1A 63.1(3) . . ?
N3C Cu1 O1A 129.8(4) . . ?
N1 Cu1 O1A 135.3(3) . . ?
O1B Cu1 O1A 69.5(2) . . ?
O1C Cu1 O1A 73.8(2) . . ?
N3B Cu1 Cu2 86.6(3) . . ?
N3A Cu1 Cu2 83.0(3) . . ?
N3C Cu1 Cu2 88.3(3) . . ?
N1 Cu1 Cu2 175.6(3) . . ?
O1B Cu1 Cu2 42.52(17) . . ?
O1C Cu1 Cu2 43.80(16) . . ?
O1A Cu1 Cu2 41.64(16) . . ?
N4A Cu2 N4C 124.1(5) . . y
N4A Cu2 N4B 117.0(5) . . y
N4C Cu2 N4B 117.6(5) . . y
N4A Cu2 N2 92.8(5) . . y
N4C Cu2 N2 93.7(5) . . y
N4B Cu2 N2 95.0(5) . . y
N4A Cu2 O1A 65.1(3) . . ?
N4C Cu2 O1A 72.3(4) . . ?
N4B Cu2 O1A 128.7(4) . . ?
N2 Cu2 O1A 136.0(4) . . ?
N4A Cu2 O1B 70.1(3) . . ?
N4C Cu2 O1B 126.9(4) . . ?
N4B Cu2 O1B 63.9(4) . . ?
N2 Cu2 O1B 139.1(4) . . ?
O1A Cu2 O1B 71.0(2) . . ?
N4A Cu2 O1C 131.4(3) . . ?
N4C Cu2 O1C 62.2(4) . . ?
N4B Cu2 O1C 69.4(3) . . ?
N2 Cu2 O1C 135.7(4) . . ?
O1A Cu2 O1C 74.6(2) . . ?
O1B Cu2 O1C 71.9(2) . . ?
N4A Cu2 Cu1 88.2(3) . . ?
N4C Cu2 Cu1 84.4(3) . . ?
N4B Cu2 Cu1 86.0(3) . . ?
N2 Cu2 Cu1 178.1(4) . . ?
O1A Cu2 Cu1 43.29(15) . . ?
O1B Cu2 Cu1 42.83(16) . . ?
O1C Cu2 Cu1 43.17(15) . . ?
C1B N1 C1A 108.4(11) . . ?
C1B N1 C1C 109.0(11) . . ?
C1A N1 C1C 107.9(11) . . ?
C1B N1 Cu1 110.1(8) . . ?
C1A N1 Cu1 110.5(8) . . ?
C1C N1 Cu1 111.0(9) . . ?
C1B N1 N2 109.0(7) . . ?
C1A N1 N2 107.8(7) . . ?
C1C N1 N2 114.6(8) . . ?
Cu1 N1 N2 3.7(2) . . ?
N1 C1A C2A 118.1(11) . . ?
C1A C2A C3A 114.6(11) . . ?
N3A C3A C2A 111.2(10) . . ?
C4A N3A C3A 114.1(11) . . ?
C4A N3A Cu1 130.1(9) . . ?
C3A N3A Cu1 114.1(8) . . ?
N3A C4A C5A 122.9(12) . . ?
C6A C5A O1A 108.9(12) . . ?
C6A C5A C4A 132.0(13) . . ?
O1A C5A C4A 119.0(11) . . ?
C5A C6A C7A 106.4(13) . . ?
C8A C7A C6A 107.8(13) . . ?
C7A C8A O1A 109.6(12) . . ?
C7A C8A C9A 132.1(14) . . ?
O1A C8A C9A 117.6(12) . . ?
C5A O1A C8A 107.1(10) . . ?
C5A O1A Cu2 142.0(8) . . ?
C8A O1A Cu2 93.1(7) . . ?
C5A O1A Cu1 89.0(7) . . ?
C8A O1A Cu1 141.1(7) . . ?
Cu2 O1A Cu1 95.1(2) . . ?
N4A C9A C8A 127.0(13) . . ?
C9A N4A C10A 117.0(12) . . ?
C9A N4A Cu2 126.9(9) . . ?
C10A N4A Cu2 114.4(9) . . ?
N4A C10A C11A 112.6(12) . . ?
C12A C11A C10A 117.0(15) . . ?
C11A C12A N2 119.0(15) . . ?
C12C N2 C12A 109.9(14) . . ?
C12C N2 C12B 113.5(15) . . ?
C12A N2 C12B 107.4(15) . . ?
C12C N2 Cu2 107.6(11) . . ?
C12A N2 Cu2 112.0(10) . . ?
C12B N2 Cu2 106.5(10) . . ?
C12C N2 N1 105.4(10) . . ?
C12A N2 N1 114.2(8) . . ?
C12B N2 N1 106.5(9) . . ?
Cu2 N2 N1 2.5(3) . . ?
N1 C1B C2B 116.3(12) . . ?
C3B C2B C1B 115.6(12) . . ?
N3B C3B C2B 113.0(13) . . ?
C4B N3B C3B 116.3(12) . . ?
C4B N3B Cu1 128.8(11) . . ?
C3B N3B Cu1 114.2(9) . . ?
N3B C4B C5B 125.1(14) . . ?
C6B C5B O1B 109.8(16) . . ?
C6B C5B C4B 131.8(16) . . ?
O1B C5B C4B 118.4(13) . . ?
C5B C6B C7B 108.3(16) . . ?
C6B C7B C8B 106.4(16) . . ?
O1B C8B C7B 108.4(16) . . ?
O1B C8B C9B 119.7(13) . . ?
C7B C8B C9B 131.8(17) . . ?
C5B O1B C8B 106.9(12) . . ?
C5B O1B Cu2 142.1(9) . . ?
C8B O1B Cu2 90.0(8) . . ?
C5B O1B Cu1 91.3(8) . . ?
C8B O1B Cu1 143.3(8) . . ?
Cu2 O1B Cu1 94.6(2) . . ?
N4B C9B C8B 123.6(15) . . ?
C9B N4B C10B 116.3(14) . . ?
C9B N4B Cu2 128.7(11) . . ?
C10B N4B Cu2 113.5(11) . . ?
C11B C10B N4B 115.1(14) . . ?
C12B C11B C10B 123.9(19) . . ?
C11B C12B N2 124.7(18) . . ?
N1 C1C C2C 114.6(12) . . ?
C3C C2C C1C 117.8(13) . . ?
N3C C3C C2C 111.2(11) . . ?
C4C N3C C3C 116.1(12) . . ?
C4C N3C Cu1 131.9(10) . . ?
C3C N3C Cu1 111.3(9) . . ?
N3C C4C C5C 127.2(14) . . ?
C6C C5C O1C 110.6(14) . . ?
C6C C5C C4C 133.7(14) . . ?
O1C C5C C4C 115.5(14) . . ?
C5C C6C C7C 107.3(13) . . ?
C8C C7C C6C 106.4(13) . . ?
C7C C8C O1C 110.3(13) . . ?
C7C C8C C9C 132.6(13) . . ?
O1C C8C C9C 117.1(12) . . ?
C8C O1C C5C 105.3(11) . . ?
C8C O1C Cu1 147.9(8) . . ?
C5C O1C Cu1 96.0(8) . . ?
C8C O1C Cu2 88.2(7) . . ?
C5C O1C Cu2 136.0(8) . . ?
Cu1 O1C Cu2 93.0(2) . . ?
N4C C9C C8C 124.5(12) . . ?
C9C N4C C10C 117.5(12) . . ?
C9C N4C Cu2 128.4(10) . . ?
C10C N4C Cu2 112.6(9) . . ?
C11C C10C N4C 111.9(15) . . ?
C12C C11C C10C 121.4(17) . . ?
N2 C12C C11C 122.1(16) . . ?
O12 Cl1 O12 110.6(5) . 3_565 ?
O12 Cl1 O12 110.6(5) . 2_665 ?
O12 Cl1 O12 110.6(5) 3_565 2_665 ?
O12 Cl1 O11 108.3(5) . . ?
O12 Cl1 O11 108.3(5) 3_565 . ?
O12 Cl1 O11 108.3(5) 2_665 . ?
O22 Cl2 O22 107.9(12) 2 3 ?
O22 Cl2 O22 107.9(12) 2 . ?
O22 Cl2 O22 107.9(12) 3 . ?
O22 Cl2 O21 111.0(11) 2 . ?
O22 Cl2 O21 111.0(11) 3 . ?
O22 Cl2 O21 111.0(11) . . ?
O32 Cl3 O32 116.4(6) 3 2 ?
O32 Cl3 O32 116.4(6) 3 . ?
O32 Cl3 O32 116.4(6) 2 . ?
O32 Cl3 O31 101.0(10) 3 . ?
O32 Cl3 O31 101.0(10) 2 . ?
O32 Cl3 O31 101.0(10) . . ?
O43 Cl4 O42 114.7(11) . . ?
O43 Cl4 O41 115.8(12) . . ?
O42 Cl4 O41 113.6(10) . . ?
O43 Cl4 O44 104.4(13) . . ?
O42 Cl4 O44 108.7(10) . . ?
O41 Cl4 O44 97.3(10) . . ?
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 N3B 1.987(11) . y
Cu1 N3A 2.001(10) . y
Cu1 N3C 2.020(12) . y
Cu1 N1 2.271(10) . y
Cu1 O1B 3.094(9) . ?
Cu1 O1C 3.108(8) . ?
Cu1 O1A 3.122(8) . ?
Cu1 Cu2 4.535(2) . y
Cu2 N4A 2.015(11) . y
Cu2 N4C 2.030(12) . y
Cu2 N4B 2.030(12) . y
Cu2 N2 2.234(12) . y
Cu2 O1A 3.025(9) . ?
Cu2 O1B 3.075(9) . ?
Cu2 O1C 3.144(8) . ?
N1 C1B 1.469(16) . ?
N1 C1A 1.470(15) . ?
N1 C1C 1.494(17) . ?
N1 N2 9.033(15) . ?
C1A C2A 1.523(18) . ?
C2A C3A 1.532(18) . ?
C3A N3A 1.472(15) . ?
N3A C4A 1.277(15) . ?
C4A C5A 1.433(18) . ?
C5A C6A 1.361(19) . ?
C5A O1A 1.365(15) . ?
C6A C7A 1.417(19) . ?
C7A C8A 1.320(18) . ?
C8A O1A 1.377(14) . ?
C8A C9A 1.412(18) . ?
C9A N4A 1.273(16) . ?
N4A C10A 1.460(16) . ?
C10A C11A 1.54(2) . ?
C11A C12A 1.46(2) . ?
C12A N2 1.47(2) . ?
N2 C12C 1.46(2) . ?
N2 C12B 1.51(2) . ?
C1B C2B 1.53(2) . ?
C2B C3B 1.505(18) . ?
C3B N3B 1.473(17) . ?
N3B C4B 1.307(17) . ?
C4B C5B 1.42(2) . ?
C5B C6B 1.34(2) . ?
C5B O1B 1.350(16) . ?
C6B C7B 1.37(2) . ?
C7B C8B 1.38(2) . ?
C8B O1B 1.362(16) . ?
C8B C9B 1.43(2) . ?
C9B N4B 1.258(18) . ?
N4B C10B 1.472(18) . ?
C10B C11B 1.45(2) . ?
C11B C12B 1.38(3) . ?
C1C C2C 1.52(2) . ?
C2C C3C 1.503(19) . ?
C3C N3C 1.479(16) . ?
N3C C4C 1.262(17) . ?
C4C C5C 1.48(2) . ?
C5C C6C 1.333(19) . ?
C5C O1C 1.383(15) . ?
C6C C7C 1.401(19) . ?
C7C C8C 1.361(18) . ?
C8C O1C 1.364(14) . ?
C8C C9C 1.411(18) . ?
C9C N4C 1.279(16) . ?
N4C C10C 1.478(16) . ?
C10C C11C 1.47(3) . ?
C11C C12C 1.46(3) . ?
Cl1 O12 1.432(10) . ?
Cl1 O12 1.432(10) 3_565 ?
Cl1 O12 1.432(10) 2_665 ?
Cl1 O11 1.469(19) . ?
Cl2 O22 1.44(2) 2 ?
Cl2 O22 1.44(2) 3 ?
Cl2 O22 1.44(2) . ?
Cl2 O21 1.45(4) . ?
O21' O21' 1.71(9) 10 ?
Cl3 O32 1.325(15) 3 ?
Cl3 O32 1.325(15) 2 ?
Cl3 O32 1.325(15) . ?
Cl3 O31 1.51(2) . ?
Cl4 O43 1.281(13) . ?
Cl4 O42 1.372(12) . ?
Cl4 O41 1.394(13) . ?
Cl4 O44 1.53(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3A C4A C9A N4A 44.2(11) . . . . ?
N3B C4B C9B N4B 45.0(13) . . . . ?
N3C C4C C9C N4C 45.8(12) . . . . ?
C1A N1 Cu1 N3A 39.3(9) . . . . ?
C1B N1 Cu1 N3B 37.9(9) . . . . ?
C1C N1 Cu1 N3C 38.7(9) . . . . ?
C12A N2 Cu2 N4A 37.6(12) . . . . ?
C12B N2 Cu2 N4B 37.2(13) . . . . ?
C12C N2 Cu2 N4C 41.1(11) . . . . ?
N3A Cu1 Cu2 N4A 111.3(4) . . . . ?
N3B Cu1 Cu2 N4B 109.9(5) . . . . ?
N3C Cu1 Cu2 N4C 107.1(5) . . . . ?
C1A N1 N2 C12A -173.4(13) . . . . ?
C1B N1 N2 C12B -172.6(14) . . . . ?
C1C N1 N2 C12C -174.1(13) . . . . ?
