#------------------------------------------------------------------------------
#$Date: 2023-12-08 15:16:31 +0100 (Fri 08 de Dec de 2023) $
#$Revision: 288183 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009311.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_7009311
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            'C39 H57 Ag Cl2 Cu N8 O12.5'
_chemical_formula_weight         1080.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.755(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.569(3)
_cell_length_b                   14.289(4)
_cell_length_c                   22.001(4)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.41
_cell_measurement_theta_min      2.35
_cell_volume                     4710.6(18)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7017
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         6141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0929P)²+39.8606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2267
_reflns_number_gt                3888
_reflns_number_total             6141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a910240j.txt
_cod_data_source_block           complex3
_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 

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        4710.3(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C39 H57 Ag Cl2 Cu N8 O12.50'
_cod_database_code               7009311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.47488(8) 0.75928(9) 0.13993(7) 0.0269(4) Uani 1 1 d . . .
Ag Ag 0.50360(6) 0.92308(8) 0.27269(5) 0.0462(4) Uani 1 1 d . . .
N1 N 0.4560(6) 0.6633(7) 0.0538(4) 0.032(2) Uani 1 1 d . . .
C1A C 0.4317(9) 0.7202(10) -0.0052(6) 0.044(3) Uani 1 1 d . . .
H1A1 H 0.3727 0.7492 -0.0091 0.052 Uiso 1 1 calc R . .
H1A2 H 0.4251 0.6774 -0.0416 0.052 Uiso 1 1 calc R . .
C2A C 0.4963(9) 0.7963(10) -0.0102(6) 0.043(3) Uani 1 1 d . . .
H2A1 H 0.4770 0.8231 -0.0532 0.051 Uiso 1 1 calc R . .
H2A2 H 0.5557 0.7675 -0.0051 0.051 Uiso 1 1 calc R . .
C3A C 0.5062(8) 0.8755(8) 0.0370(6) 0.035(3) Uani 1 1 d . . .
H3A1 H 0.5410 0.9265 0.0246 0.042 Uiso 1 1 calc R . .
H3A2 H 0.4462 0.9005 0.0351 0.042 Uiso 1 1 calc R . .
N3A N 0.5508(6) 0.8477(6) 0.1033(4) 0.027(2) Uani 1 1 d . . .
C4A C 0.6310(8) 0.8715(8) 0.1243(6) 0.032(3) Uani 1 1 d . . .
H4A H 0.6583 0.9018 0.0958 0.039 Uiso 1 1 calc R . .
C5A C 0.6851(7) 0.8569(8) 0.1878(5) 0.027(3) Uani 1 1 d . . .
C6A C 0.7746(7) 0.8588(8) 0.2149(6) 0.033(3) Uani 1 1 d . . .
H6A H 0.8195 0.8715 0.1942 0.040 Uiso 1 1 calc R . .
C7A C 0.7884(8) 0.8385(8) 0.2791(7) 0.038(3) Uani 1 1 d . . .
H7A H 0.8442 0.8337 0.3101 0.046 Uiso 1 1 calc R . .
C8A C 0.7065(7) 0.8272(9) 0.2882(6) 0.034(3) Uani 1 1 d . . .
O1A O 0.6424(5) 0.8374(5) 0.2323(4) 0.0301(19) Uani 1 1 d . . .
C9A C 0.6759(8) 0.8142(8) 0.3437(6) 0.033(3) Uani 1 1 d . . .
H9A H 0.7163 0.7894 0.3805 0.039 Uiso 1 1 calc R . .
N4A N 0.5975(6) 0.8342(8) 0.3457(5) 0.040(3) Uani 1 1 d . . .
C10A C 0.5755(9) 0.8155(11) 0.4054(6) 0.050(4) Uani 1 1 d . . .
H10A H 0.5396 0.7574 0.4006 0.061 Uiso 1 1 calc R . .
H10B H 0.6317 0.8040 0.4387 0.061 Uiso 1 1 calc R . .
C11A C 0.5275(13) 0.8886(14) 0.4264(8) 0.086(6) Uani 1 1 d . . .
H11A H 0.4642 0.8839 0.4018 0.103 Uiso 1 1 calc R . .
H11B H 0.5298 0.8757 0.4711 0.103 Uiso 1 1 calc R . .
C12A C 0.5554(13) 0.9836(13) 0.4226(7) 0.081(6) Uani 1 1 d . . .
H12A H 0.6213 0.9836 0.4322 0.098 Uiso 1 1 calc R . .
H12B H 0.5398 1.0191 0.4568 0.098 Uiso 1 1 calc R . .
N2 N 0.5190(6) 1.0381(7) 0.3612(5) 0.036(3) Uani 1 1 d . . .
C1B C 0.5398(8) 0.6136(9) 0.0583(6) 0.039(3) Uani 1 1 d . . .
H1B1 H 0.5857 0.6601 0.0556 0.047 Uiso 1 1 calc R . .
H1B2 H 0.5309 0.5717 0.0212 0.047 Uiso 1 1 calc R . .
C2B C 0.5751(8) 0.5563(9) 0.1169(7) 0.044(4) Uani 1 1 d . . .
H2B1 H 0.6250 0.5178 0.1109 0.053 Uiso 1 1 calc R . .
H2B2 H 0.5274 0.5127 0.1206 0.053 Uiso 1 1 calc R . .
C3B C 0.6077(8) 0.6077(9) 0.1789(6) 0.037(3) Uani 1 1 d . . .
H3B1 H 0.6387 0.5629 0.2119 0.044 Uiso 1 1 calc R . .
H3B2 H 0.6516 0.6557 0.1747 0.044 Uiso 1 1 calc R . .
N3B N 0.5356(6) 0.6532(7) 0.1992(5) 0.030(2) Uani 1 1 d . . .
C4B C 0.5146(7) 0.6140(9) 0.2444(6) 0.033(3) Uani 1 1 d . . .
H4B H 0.5451 0.5582 0.2615 0.039 Uiso 1 1 calc R . .
C5B C 0.4461(7) 0.6499(8) 0.2719(6) 0.032(3) Uani 1 1 d . . .
C6B C 0.3975(8) 0.6119(8) 0.3078(6) 0.035(3) Uani 1 1 d . . .
H6B H 0.4034 0.5503 0.3246 0.043 Uiso 1 1 calc R . .
C7B C 0.3363(9) 0.6802(9) 0.3158(6) 0.042(3) Uani 1 1 d . . .
H7B H 0.2915 0.6724 0.3373 0.050 Uiso 1 1 calc R . .
C8B C 0.3534(7) 0.7590(9) 0.2871(5) 0.032(3) Uani 1 1 d . . .
O1B O 0.4204(5) 0.7417(5) 0.2596(4) 0.0316(19) Uani 1 1 d . . .
C9B C 0.3180(9) 0.8529(10) 0.2826(6) 0.041(3) Uani 1 1 d . . .
H9B H 0.2618 0.8625 0.2908 0.049 Uiso 1 1 calc R . .
N4B N 0.3575(7) 0.9220(7) 0.2685(4) 0.032(2) Uani 1 1 d . . .
C10B C 0.3127(9) 1.0127(9) 0.2653(7) 0.047(4) Uani 1 1 d . . .
H10C H 0.2910 1.0315 0.2204 0.056 Uiso 1 1 calc R . .
H10D H 0.2599 1.0050 0.2817 0.056 Uiso 1 1 calc R . .
C11B C 0.3674(10) 1.0882(9) 0.3001(8) 0.063(5) Uani 1 1 d . . .
H11C H 0.3988 1.1161 0.2709 0.076 Uiso 1 1 calc R . .
H11D H 0.3254 1.1364 0.3069 0.076 Uiso 1 1 calc R . .
C12B C 0.4341(11) 1.0770(15) 0.3600(9) 0.101(8) Uani 1 1 d . . .
H12C H 0.4448 1.1395 0.3801 0.121 Uiso 1 1 calc R . .
H12D H 0.4076 1.0374 0.3872 0.121 Uiso 1 1 calc R . .
C1C C 0.3845(8) 0.5959(9) 0.0523(6) 0.043(3) Uani 1 1 d . . .
H1C1 H 0.4039 0.5545 0.0896 0.052 Uiso 1 1 calc R . .
H1C2 H 0.3766 0.5563 0.0143 0.052 Uiso 1 1 calc R . .
C2C C 0.2943(8) 0.6372(9) 0.0517(6) 0.043(3) Uani 1 1 d . . .
H2C1 H 0.2767 0.6825 0.0165 0.052 Uiso 1 1 calc R . .
H2C2 H 0.2495 0.5863 0.0432 0.052 Uiso 1 1 calc R . .
C3C C 0.2917(8) 0.6860(9) 0.1120(6) 0.039(3) Uani 1 1 d . . .
H3C1 H 0.2288 0.6965 0.1118 0.046 Uiso 1 1 calc R . .
H3C2 H 0.3193 0.6450 0.1484 0.046 Uiso 1 1 calc R . .
N3C N 0.3394(6) 0.7771(7) 0.1202(4) 0.032(2) Uani 1 1 d . . .
C4C C 0.2915(8) 0.8495(10) 0.1040(6) 0.035(3) Uani 1 1 d . . .
H4C H 0.2287 0.8416 0.0884 0.043 Uiso 1 1 calc R . .
C5C C 0.3266(8) 0.9420(8) 0.1081(6) 0.030(3) Uani 1 1 d . . .
C6C C 0.2914(9) 1.0232(9) 0.0792(6) 0.043(3) Uani 1 1 d . . .
H6C H 0.2333 1.0314 0.0516 0.052 Uiso 1 1 calc R . .
C7C C 0.3574(9) 1.0927(9) 0.0981(6) 0.044(3) Uani 1 1 d . . .
H7C H 0.3532 1.1563 0.0850 0.053 Uiso 1 1 calc R . .
C8C C 0.4286(8) 1.0503(8) 0.1388(5) 0.031(3) Uani 1 1 d . . .
O1C O 0.4096(5) 0.9576(5) 0.1447(3) 0.0263(18) Uani 1 1 d . . .
C9C C 0.5102(8) 1.0845(9) 0.1787(6) 0.034(3) Uani 1 1 d . . .
H9C H 0.5299 1.1444 0.1693 0.041 Uiso 1 1 calc R . .
N4C N 0.5586(6) 1.0413(7) 0.2259(5) 0.030(2) Uani 1 1 d . . .
C10C C 0.6418(7) 1.0872(9) 0.2606(5) 0.033(3) Uani 1 1 d . . .
H10E H 0.6930 1.0531 0.2525 0.040 Uiso 1 1 calc R . .
H10F H 0.6426 1.1518 0.2447 0.040 Uiso 1 1 calc R . .
C11C C 0.6525(10) 1.0903(18) 0.3284(8) 0.105(8) Uani 1 1 d . . .
H11E H 0.6764 1.0284 0.3450 0.126 Uiso 1 1 calc R . .
H11F H 0.7006 1.1362 0.3456 0.126 Uiso 1 1 calc R . .
C12C C 0.5828(10) 1.1112(10) 0.3574(7) 0.056(4) Uani 1 1 d . . .
H12E H 0.5485 1.1647 0.3344 0.067 Uiso 1 1 calc R . .
H12F H 0.6113 1.1328 0.4010 0.067 Uiso 1 1 calc R . .
Cl1 Cl 0.4362(2) 0.3488(2) 0.19014(16) 0.0425(8) Uani 1 1 d . . .
O11 O 0.3849(7) 0.4335(7) 0.1743(5) 0.064(3) Uani 1 1 d . . .
O12 O 0.4786(7) 0.3251(7) 0.1420(5) 0.066(3) Uani 1 1 d . . .
O13 O 0.3793(6) 0.2752(7) 0.1979(6) 0.072(3) Uani 1 1 d . . .
O14 O 0.5034(8) 0.3640(10) 0.2465(6) 0.098(4) Uani 1 1 d . . .
Cl2 Cl 0.2274(3) 0.9250(3) -0.08991(18) 0.0738(14) Uani 1 1 d . . .
O21 O 0.2098(8) 1.0201(9) -0.0763(6) 0.089(4) Uani 1 1 d . . .
O22 O 0.2203(11) 0.8605(9) -0.0454(6) 0.116(5) Uani 1 1 d . . .
O23 O 0.3217(12) 0.9245(11) -0.0848(11) 0.170(8) Uani 1 1 d . . .
O24 O 0.1861(15) 0.8995(11) -0.1490(7) 0.191(11) Uani 1 1 d . . .
O20 O 0.2103(8) 0.4172(12) 0.0766(8) 0.109(5) Uani 1 1 d . . .
H20 H 0.2621 0.4274 0.0995 0.164 Uiso 1 1 calc R . .
C21 C 0.2096(15) 0.3331(14) 0.0426(9) 0.098(7) Uani 1 1 d . . .
H21A H 0.2239 0.2810 0.0734 0.118 Uiso 1 1 calc R . .
H21B H 0.1481 0.3227 0.0159 0.118 Uiso 1 1 calc R . .
C22 C 0.2672(10) 0.3275(18) 0.0043(9) 0.113(9) Uani 1 1 d . . .
H22A H 0.2588 0.2673 -0.0180 0.169 Uiso 1 1 calc R . .
H22B H 0.3290 0.3326 0.0303 0.169 Uiso 1 1 calc R . .
H22C H 0.2543 0.3786 -0.0266 0.169 Uiso 1 1 calc R . .
O30 O 0.4151(15) 0.3565(17) 0.3601(11) 0.082(7) Uiso 0.50 1 d P . .
H30 H 0.4394 0.3599 0.3292 0.123 Uiso 0.50 1 d P . .
C31 C 0.501(2) 0.373(3) 0.4102(17) 0.087(12) Uiso 0.50 1 d P . .
H31A H 0.5469 0.3290 0.4030 0.105 Uiso 0.50 1 calc PR . .
H31B H 0.5221 0.4372 0.4057 0.105 Uiso 0.50 1 calc PR . .
C32 C 0.495(3) 0.360(3) 0.474(2) 0.111(14) Uiso 0.50 1 d P . .
H32A H 0.5522 0.3748 0.5038 0.500 Uiso 0.50 1 calc PR . .
H32B H 0.4782 0.2955 0.4797 0.500 Uiso 0.50 1 calc PR . .
H32C H 0.4488 0.4026 0.4812 0.500 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'
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'
Ag Ag -0.8971 1.1015 '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
N3A Cu N3C 120.9(4) . . y
N3A Cu N3B 119.4(4) . . y
N3C Cu N3B 119.7(4) . . y
N3A Cu N1 90.1(4) . . y
N3C Cu N1 90.3(4) . . y
N3B Cu N1 90.9(4) . . y
N3A Cu O1B 137.2(3) . . ?
N3C Cu O1B 71.0(3) . . ?
N3B Cu O1B 64.6(3) . . ?
N1 Cu O1B 132.4(3) . . ?
N3A Cu O1C 70.7(3) . . ?
N3C Cu O1C 63.6(3) . . ?
N3B Cu O1C 140.4(3) . . ?
N1 Cu O1C 128.4(3) . . ?
O1B Cu O1C 82.5(2) . . ?
N3A Cu O1A 63.5(3) . . ?
N3C Cu O1A 137.7(3) . . ?
N3B Cu O1A 71.6(3) . . ?
N1 Cu O1A 131.6(3) . . ?
O1B Cu O1A 80.8(2) . . ?
O1C Cu O1A 82.4(2) . . ?
N3A Cu Ag 87.8(3) . . ?
N3C Cu Ag 89.2(3) . . ?
N3B Cu Ag 91.7(3) . . ?
N1 Cu Ag 177.2(2) . . ?
O1B Cu Ag 49.87(15) . . ?
O1C Cu Ag 49.03(14) . . ?
O1A Cu Ag 48.67(14) . . ?
N4A Ag N4B 118.6(4) . . y
N4A Ag N4C 119.6(4) . . y
N4B Ag N4C 119.3(4) . . y
N4A Ag N2 84.8(3) . . y
N4B Ag N2 85.3(3) . . y
N4C Ag N2 84.0(3) . . y
N4A Ag O1A 64.9(3) . . ?
N4B Ag O1A 146.5(3) . . ?
N4C Ag O1A 76.4(3) . . ?
N2 Ag O1A 127.4(3) . . ?
N4A Ag O1C 150.0(3) . . ?
N4B Ag O1C 73.6(3) . . ?
N4C Ag O1C 65.0(3) . . ?
N2 Ag O1C 124.8(3) . . ?
O1A Ag O1C 89.8(2) . . ?
N4A Ag O1B 75.5(3) . . ?
N4B Ag O1B 64.4(3) . . ?
N4C Ag O1B 147.4(3) . . ?
N2 Ag O1B 127.8(3) . . ?
O1A Ag O1B 86.6(2) . . ?
O1C Ag O1B 87.7(2) . . ?
N4A Ag Cu 97.1(3) . . ?
N4B Ag Cu 93.4(3) . . ?
N4C Ag Cu 95.4(2) . . ?
N2 Ag Cu 178.1(2) . . ?
O1A Ag Cu 54.07(15) . . ?
O1C Ag Cu 53.42(15) . . ?
O1B Ag Cu 52.55(15) . . ?
C1B N1 C1C 109.9(9) . . ?
C1B N1 C1A 109.4(9) . . ?
C1C N1 C1A 109.0(9) . . ?
C1B N1 Cu 108.9(7) . . ?
C1C N1 Cu 109.8(7) . . ?
C1A N1 Cu 109.8(7) . . ?
C1B N1 N2 110.2(7) . . ?
C1C N1 N2 110.9(6) . . ?
C1A N1 N2 107.3(7) . . ?
Cu N1 N2 2.50(19) . . ?
N1 C1A C2A 116.1(10) . . ?
C1A C2A C3A 115.9(11) . . ?
N3A C3A C2A 114.0(10) . . ?
C4A N3A C3A 116.2(10) . . ?
C4A N3A Cu 130.3(8) . . ?
C3A N3A Cu 112.7(7) . . ?
N3A C4A C5A 125.4(11) . . ?
O1A C5A C6A 109.5(10) . . ?
O1A C5A C4A 117.4(10) . . ?
C6A C5A C4A 133.1(11) . . ?
C5A C6A C7A 107.2(11) . . ?
C8A C7A C6A 106.3(11) . . ?
C7A C8A O1A 110.0(11) . . ?
C7A C8A C9A 133.1(12) . . ?
O1A C8A C9A 116.7(10) . . ?
C5A O1A C8A 106.9(8) . . ?
C5A O1A Ag 134.9(7) . . ?
C8A O1A Ag 101.4(6) . . ?
C5A O1A Cu 95.3(6) . . ?
C8A O1A Cu 147.7(7) . . ?
Ag O1A Cu 77.26(18) . . ?
N4A C9A C8A 123.0(11) . . ?
C9A N4A C10A 116.8(11) . . ?
C9A N4A Ag 123.3(9) . . ?
C10A N4A Ag 118.5(8) . . ?
C11A C10A N4A 115.2(13) . . ?
C12A C11A C10A 118.5(17) . . ?
C11A C12A N2 119.2(13) . . ?
C12B N2 C12C 111.2(13) . . ?
C12B N2 C12A 109.5(13) . . ?
C12C N2 C12A 108.7(11) . . ?
C12B N2 Ag 110.4(8) . . ?
C12C N2 Ag 110.4(7) . . ?
C12A N2 Ag 106.7(8) . . ?
C12B N2 N1 109.0(8) . . ?
C12C N2 N1 109.9(7) . . ?
C12A N2 N1 108.6(7) . . ?
Ag N2 N1 1.97(18) . . ?
N1 C1B C2B 115.7(10) . . ?
C1B C2B C3B 117.8(11) . . ?
N3B C3B C2B 113.1(10) . . ?
C4B N3B C3B 115.3(10) . . ?
C4B N3B Cu 131.0(8) . . ?
C3B N3B Cu 113.1(8) . . ?
N3B C4B C5B 123.2(11) . . ?
C6B C5B O1B 108.7(10) . . ?
C6B C5B C4B 133.9(12) . . ?
O1B C5B C4B 117.4(11) . . ?
C5B C6B C7B 107.5(11) . . ?
C8B C7B C6B 107.0(11) . . ?
C7B C8B O1B 109.1(11) . . ?
C7B C8B C9B 133.3(12) . . ?
O1B C8B C9B 117.5(12) . . ?
C8B O1B C5B 107.5(9) . . ?
C8B O1B Ag 99.8(6) . . ?
C5B O1B Ag 137.8(6) . . ?
C8B O1B Cu 144.2(7) . . ?
C5B O1B Cu 96.8(6) . . ?
Ag O1B Cu 77.6(2) . . ?
N4B C9B C8B 123.3(11) . . ?
C9B N4B C10B 116.9(10) . . ?
C9B N4B Ag 123.8(8) . . ?
C10B N4B Ag 117.3(8) . . ?
C11B C10B N4B 115.3(11) . . ?
C12B C11B C10B 124.7(14) . . ?
N2 C12B C11B 119.4(15) . . ?
N1 C1C C2C 116.1(11) . . ?
C3C C2C C1C 114.6(11) . . ?
N3C C3C C2C 112.3(10) . . ?
C4C N3C C3C 116.4(10) . . ?
C4C N3C Cu 130.7(8) . . ?
C3C N3C Cu 111.6(8) . . ?
N3C C4C C5C 123.6(10) . . ?
O1C C5C C6C 109.7(10) . . ?
O1C C5C C4C 118.8(10) . . ?
C6C C5C C4C 131.4(11) . . ?
C5C C6C C7C 107.1(11) . . ?
C8C C7C C6C 106.2(12) . . ?
C7C C8C O1C 109.5(11) . . ?
C7C C8C C9C 133.2(12) . . ?
O1C C8C C9C 116.9(10) . . ?
C5C O1C C8C 107.5(9) . . ?
C5C O1C Ag 136.0(6) . . ?
C8C O1C Ag 101.3(6) . . ?
C5C O1C Cu 95.8(6) . . ?
C8C O1C Cu 145.0(6) . . ?
Ag O1C Cu 77.55(18) . . ?
N4C C9C C8C 125.0(12) . . ?
C9C N4C C10C 117.0(10) . . ?
C9C N4C Ag 121.5(8) . . ?
C10C N4C Ag 119.1(8) . . ?
C11C C10C N4C 112.7(10) . . ?
C12C C11C C10C 125.0(15) . . ?
C11C C12C N2 119.1(14) . . ?
O14 Cl1 O13 110.4(8) . . ?
O14 Cl1 O12 107.9(7) . . ?
O13 Cl1 O12 110.1(6) . . ?
O14 Cl1 O11 108.3(7) . . ?
O13 Cl1 O11 109.2(6) . . ?
O12 Cl1 O11 110.9(6) . . ?
O24 Cl2 O22 113.7(9) . . ?
O24 Cl2 O21 113.1(10) . . ?
O22 Cl2 O21 115.5(9) . . ?
O24 Cl2 O23 106.6(15) . . ?
O22 Cl2 O23 102.7(11) . . ?
O21 Cl2 O23 103.6(9) . . ?
C22 C21 O20 117(2) . . ?
C32 C31 O30 114(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
Cu N3A 2.041(9) . y
Cu N3C 2.051(10) . y
Cu N3B 2.054(10) . y
Cu N1 2.292(10) . y
Cu O1B 2.987(8) . ?
Cu O1C 3.021(7) . ?
Cu O1A 3.050(7) . ?
Cu Ag 3.674(2) . y
Ag N4A 2.248(11) . y
Ag N4B 2.251(10) . y
Ag N4C 2.264(10) . y
Ag N2 2.509(10) . y
Ag O1A 2.829(7) . ?
Ag O1C 2.841(7) . ?
Ag O1B 2.876(8) . ?
N1 C1B 1.465(15) . ?
N1 C1C 1.466(15) . ?
N1 C1A 1.492(15) . ?
N1 N2 8.471(14) . ?
C1A C2A 1.505(18) . ?
C2A C3A 1.515(17) . ?
C3A N3A 1.487(14) . ?
N3A C4A 1.255(14) . ?
C4A C5A 1.439(16) . ?
C5A O1A 1.353(13) . ?
C5A C6A 1.359(15) . ?
C6A C7A 1.399(17) . ?
C7A C8A 1.353(16) . ?
C8A O1A 1.363(13) . ?
C8A C9A 1.439(17) . ?
C9A N4A 1.266(14) . ?
N4A C10A 1.470(16) . ?
C10A C11A 1.43(2) . ?
C11A C12A 1.43(2) . ?
C12A N2 1.53(2) . ?
N2 C12B 1.428(17) . ?
N2 C12C 1.460(17) . ?
C1B C2B 1.500(17) . ?
C2B C3B 1.510(18) . ?
C3B N3B 1.467(14) . ?
N3B C4B 1.261(15) . ?
C4B C5B 1.456(17) . ?
C5B C6B 1.346(17) . ?
C5B O1B 1.377(14) . ?
C6B C7B 1.408(17) . ?
C7B C8B 1.352(17) . ?
C8B O1B 1.365(13) . ?
C8B C9B 1.443(18) . ?
C9B N4B 1.247(16) . ?
N4B C10B 1.464(15) . ?
C10B C11B 1.456(19) . ?
C11B C12B 1.45(2) . ?
C1C C2C 1.519(18) . ?
C2C C3C 1.509(17) . ?
C3C N3C 1.484(15) . ?
N3C C4C 1.269(15) . ?
C4C C5C 1.423(17) . ?
C5C O1C 1.344(13) . ?
C5C C6C 1.365(17) . ?
C6C C7C 1.408(18) . ?
C7C C8C 1.364(17) . ?
C8C O1C 1.372(14) . ?
C8C C9C 1.420(17) . ?
C9C N4C 1.266(15) . ?
N4C C10C 1.467(14) . ?
C10C C11C 1.455(19) . ?
C11C C12C 1.43(2) . ?
Cl1 O14 1.406(12) . ?
Cl1 O13 1.414(10) . ?
Cl1 O12 1.433(10) . ?
Cl1 O11 1.441(10) . ?
Cl2 O24 1.336(14) . ?
Cl2 O22 1.371(11) . ?
Cl2 O21 1.434(13) . ?
Cl2 O23 1.442(18) . ?
O20 C21 1.41(2) . ?
C21 C22 1.39(2) . ?
O30 C31 1.50(4) . ?
C31 C32 1.44(5) . ?
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
O20 H20 O11 0.84 2.16 2.982(18) 166.4 .
O30 H30 O14 0.87 2.30 3.16(3) 178.2 .
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 -32.8(10) . . . . ?
N3B C4B C9B N4B -33.4(10) . . . . ?
N3C C4C C9C N4C -31.9(10) . . . . ?
C1A N1 Cu N3A -46.7(8) . . . . ?
C1B N1 Cu N3B -46.4(8) . . . . ?
C1C N1 Cu N3C -45.7(8) . . . . ?
C12A N2 Ag N4A -18.2(9) . . . . ?
C12B N2 Ag N4B -17.8(12) . . . . ?
C12C N2 Ag N4C -20.9(9) . . . . ?
N3A Cu Ag N4A -107.8(4) . . . . ?
N3B Cu Ag N4B -107.8(4) . . . . ?
N3C Cu Ag N4C -108.0(4) . . . . ?
C1A N1 N2 C12A -172.9(10) . . . . ?
C1B N1 N2 C12B -173.1(13) . . . . ?
C1C N1 N2 C12C -173.2(10) . . . . ?
