#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:19:08 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/52/7125233.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_7125233
loop_
_publ_author_name
'Baudron, Stéphane A'
'Hosseini, Mir Wais'
_publ_section_title
;
 Pre-organization of clefts for Ag-π interactions in Zn(ii) bisdipyrrin
 helicates for the construction of heterometallic networks.
;
_journal_issue                   88
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13000
_journal_page_last               13003
_journal_paper_doi               10.1039/c6cc07754d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C63 H40 Ag3 F9 N8 O9 S3 Zn2'
_chemical_formula_weight         1774.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-23 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.100(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3487(3)
_cell_length_b                   18.6122(5)
_cell_length_c                   33.9443(10)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.51
_cell_volume                     7141.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            242815
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.116
_diffrn_reflns_theta_min         1.848
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       rod
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.534
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         20962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0712P)²+9.3759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15732
_reflns_number_total             20962
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc07754d2.cif
_cod_data_source_block           compound7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7125233
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.937
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.6599(3) 0.72974(18) 0.21522(10) 0.0357(7) Uani 1 1 d . .
H1 H 0.7174 0.7534 0.2012 0.043 Uiso 1 1 calc R U
C2 C 0.6423(3) 0.74342(19) 0.25552(10) 0.0363(7) Uani 1 1 d . .
H2 H 0.6842 0.7767 0.2728 0.044 Uiso 1 1 calc R U
C3 C 0.5520(3) 0.69849(17) 0.26429(9) 0.0316(6) Uani 1 1 d . .
H3 H 0.5187 0.6950 0.2889 0.038 Uiso 1 1 calc R U
C4 C 0.5179(3) 0.65804(16) 0.22937(9) 0.0262(6) Uani 1 1 d . .
C5 C 0.4325(3) 0.60450(16) 0.22515(8) 0.0253(6) Uani 1 1 d . .
C6 C 0.3936(3) 0.56931(15) 0.18953(8) 0.0249(5) Uani 1 1 d . .
C7 C 0.3333(3) 0.50224(16) 0.18519(9) 0.0281(6) Uani 1 1 d . .
H7 H 0.3059 0.4739 0.2058 0.034 Uiso 1 1 calc R U
C8 C 0.3220(3) 0.48613(16) 0.14505(9) 0.0291(6) Uani 1 1 d . .
H8 H 0.2881 0.4441 0.1329 0.035 Uiso 1 1 calc R U
C9 C 0.3715(3) 0.54499(15) 0.12598(9) 0.0255(6) Uani 1 1 d . .
C10 C 0.3761(3) 0.58080(17) 0.26105(9) 0.0290(6) Uani 1 1 d . .
C11 C 0.2566(3) 0.5912(2) 0.26383(10) 0.0396(8) Uani 1 1 d . .
H11 H 0.2093 0.6120 0.2423 0.048 Uiso 1 1 calc R U
C12 C 0.2052(4) 0.5716(2) 0.29769(12) 0.0495(10) Uani 1 1 d . .
H12 H 0.1235 0.5804 0.2996 0.059 Uiso 1 1 calc R U
C13 C 0.2717(4) 0.5396(2) 0.32846(11) 0.0507(10) Uani 1 1 d . .
H13 H 0.2362 0.5266 0.3517 0.061 Uiso 1 1 calc R U
C14 C 0.3896(4) 0.5264(3) 0.32563(12) 0.0534(10) Uani 1 1 d . .
H14 H 0.4350 0.5028 0.3466 0.064 Uiso 1 1 calc R U
C15 C 0.4431(3) 0.5475(2) 0.29224(11) 0.0447(9) Uani 1 1 d . .
H15 H 0.5251 0.5393 0.2907 0.054 Uiso 1 1 calc R U
C16 C 0.3713(3) 0.56119(16) 0.08416(9) 0.0271(6) Uani 1 1 d . .
C17 C 0.3829(3) 0.51519(17) 0.05157(10) 0.0371(7) Uani 1 1 d . .
H17 H 0.3896 0.4643 0.0523 0.044 Uiso 1 1 calc R U
C18 C 0.3827(3) 0.55795(18) 0.01890(10) 0.0364(7) Uani 1 1 d . .
H18 H 0.3902 0.5424 -0.0074 0.044 Uiso 1 1 calc R U
C19 C 0.3691(3) 0.63018(16) 0.03161(8) 0.0275(6) Uani 1 1 d . .
C20 C 0.3553(3) 0.69085(17) 0.00753(9) 0.0279(6) Uani 1 1 d . .
C21 C 0.3272(3) 0.76039(16) 0.01968(9) 0.0284(6) Uani 1 1 d . .
C22 C 0.3269(3) 0.82377(18) -0.00339(10) 0.0376(7) Uani 1 1 d . .
H22 H 0.3428 0.8270 -0.0303 0.045 Uiso 1 1 calc R U
C23 C 0.2992(4) 0.88018(19) 0.02075(11) 0.0408(8) Uani 1 1 d . .
H23 H 0.2919 0.9295 0.0137 0.049 Uiso 1 1 calc R U
C24 C 0.2838(3) 0.84968(18) 0.05798(10) 0.0387(8) Uani 1 1 d . .
H24 H 0.2646 0.8763 0.0804 0.046 Uiso 1 1 calc R U
C25 C 0.3707(3) 0.68151(17) -0.03520(9) 0.0334(7) Uani 1 1 d . .
C26 C 0.4804(4) 0.6645(2) -0.04728(12) 0.0484(10) Uani 1 1 d . .
H26 H 0.5462 0.6580 -0.0282 0.058 Uiso 1 1 calc R U
C27 C 0.4944(6) 0.6569(2) -0.08746(14) 0.0667(15) Uani 1 1 d . .
H27 H 0.5704 0.6472 -0.0959 0.080 Uiso 1 1 calc R U
C28 C 0.3981(6) 0.6633(2) -0.11490(12) 0.0718(17) Uani 1 1 d . .
H28 H 0.4075 0.6566 -0.1422 0.086 Uiso 1 1 calc R U
C29 C 0.2907(6) 0.6792(3) -0.10325(12) 0.0668(14) Uani 1 1 d . .
H29 H 0.2245 0.6832 -0.1223 0.080 Uiso 1 1 calc R U
C30 C 0.2763(4) 0.6896(2) -0.06326(11) 0.0484(9) Uani 1 1 d . .
H30 H 0.2009 0.7025 -0.0553 0.058 Uiso 1 1 calc R U
C31 C 0.6795(3) 0.53649(17) 0.10888(10) 0.0326(7) Uani 1 1 d . .
H31 H 0.6512 0.5026 0.1267 0.039 Uiso 1 1 calc R U
C32 C 0.7502(3) 0.51849(18) 0.07804(11) 0.0384(7) Uani 1 1 d . .
H32 H 0.7759 0.4718 0.0714 0.046 Uiso 1 1 calc R U
C33 C 0.7741(3) 0.58114(18) 0.05968(10) 0.0344(7) Uani 1 1 d . .
H33 H 0.8208 0.5866 0.0380 0.041 Uiso 1 1 calc R U
C34 C 0.7153(3) 0.63766(17) 0.07934(9) 0.0271(6) Uani 1 1 d . .
C35 C 0.7163(3) 0.71013(16) 0.07097(8) 0.0264(6) Uani 1 1 d . .
C36 C 0.6502(3) 0.76419(16) 0.08878(9) 0.0277(6) Uani 1 1 d . .
C37 C 0.6689(3) 0.83944(17) 0.08605(10) 0.0334(7) Uani 1 1 d . .
H37 H 0.7229 0.8628 0.0705 0.040 Uiso 1 1 calc R U
C38 C 0.5932(3) 0.87251(17) 0.11048(10) 0.0323(7) Uani 1 1 d . .
H38 H 0.5856 0.9226 0.1150 0.039 Uiso 1 1 calc R U
C39 C 0.5296(3) 0.81626(16) 0.12726(9) 0.0277(6) Uani 1 1 d . .
C40 C 0.7984(3) 0.73601(17) 0.04218(9) 0.0298(6) Uani 1 1 d . .
C41 C 0.7557(3) 0.7670(2) 0.00671(10) 0.0371(7) Uani 1 1 d . .
H41 H 0.6729 0.7706 0.0000 0.044 Uiso 1 1 calc R U
C42 C 0.8343(4) 0.7930(2) -0.01915(11) 0.0473(9) Uani 1 1 d . .
H42 H 0.8047 0.8142 -0.0435 0.057 Uiso 1 1 calc R U
C43 C 0.9531(4) 0.7882(2) -0.00986(13) 0.0510(10) Uani 1 1 d . .
H43 H 1.0063 0.8062 -0.0276 0.061 Uiso 1 1 calc R U
C44 C 0.9959(4) 0.7571(3) 0.02556(14) 0.0617(12) Uani 1 1 d . .
H44 H 1.0788 0.7539 0.0323 0.074 Uiso 1 1 calc R U
C45 C 0.9194(3) 0.7308(2) 0.05098(12) 0.0483(10) Uani 1 1 d . .
H45 H 0.9497 0.7087 0.0750 0.058 Uiso 1 1 calc R U
C46 C 0.4328(3) 0.82261(15) 0.15166(9) 0.0264(6) Uani 1 1 d . .
C47 C 0.4118(3) 0.87824(16) 0.17912(10) 0.0298(6) Uani 1 1 d . .
H47 H 0.4605 0.9189 0.1855 0.036 Uiso 1 1 calc R U
C48 C 0.3069(3) 0.86139(17) 0.19457(9) 0.0295(6) Uani 1 1 d . .
H48 H 0.2699 0.8880 0.2139 0.035 Uiso 1 1 calc R U
C49 C 0.2645(3) 0.79634(16) 0.17606(9) 0.0259(6) Uani 1 1 d . .
C50 C 0.1553(3) 0.76360(16) 0.18020(9) 0.0272(6) Uani 1 1 d . .
C51 C 0.1081(3) 0.70471(16) 0.15806(9) 0.0269(6) Uani 1 1 d . .
C52 C 0.0085(3) 0.66313(18) 0.16663(10) 0.0331(7) Uani 1 1 d . .
H52 H -0.0402 0.6710 0.1876 0.040 Uiso 1 1 calc R U
C53 C -0.0039(3) 0.60854(18) 0.13836(10) 0.0354(7) Uani 1 1 d . .
H53 H -0.0624 0.5719 0.1362 0.042 Uiso 1 1 calc R U
C54 C 0.0876(3) 0.61879(17) 0.11384(9) 0.0328(7) Uani 1 1 d . .
H54 H 0.1003 0.5892 0.0918 0.039 Uiso 1 1 calc R U
C55 C 0.0801(3) 0.79609(18) 0.20905(10) 0.0336(7) Uani 1 1 d . .
C56 C 0.1147(3) 0.7970(2) 0.24928(11) 0.0459(9) Uani 1 1 d . .
H56 H 0.1881 0.7762 0.2589 0.055 Uiso 1 1 calc R U
C57 C 0.0429(4) 0.8280(3) 0.27534(14) 0.0622(12) Uani 1 1 d . .
H57 H 0.0664 0.8270 0.3029 0.075 Uiso 1 1 calc R U
C58 C -0.0615(4) 0.8601(3) 0.26202(16) 0.0624(13) Uani 1 1 d . .
H58 H -0.1092 0.8824 0.2801 0.075 Uiso 1 1 calc R U
C59 C -0.0970(4) 0.8599(2) 0.22233(16) 0.0593(12) Uani 1 1 d . .
H59 H -0.1701 0.8816 0.2131 0.071 Uiso 1 1 calc R U
C60 C -0.0271(3) 0.8283(2) 0.19554(13) 0.0454(9) Uani 1 1 d . .
H60 H -0.0521 0.8287 0.1681 0.054 Uiso 1 1 calc R U
C61 C 0.1466(5) 0.2764(2) 0.13830(15) 0.0677(14) Uani 1 1 d . .
C62 C -0.1581(4) 0.5526(2) 0.26387(16) 0.0570(11) Uani 1 1 d . .
C63 C 0.4645(4) 1.1230(2) 0.09723(12) 0.0505(10) Uani 1 1 d . .
N1 N 0.5869(2) 0.68036(14) 0.19976(8) 0.0284(5) Uani 1 1 d . .
N2 N 0.4166(2) 0.59400(13) 0.15236(7) 0.0249(5) Uani 1 1 d . .
N3 N 0.3629(2) 0.62982(13) 0.07232(7) 0.0253(5) Uani 1 1 d . .
N4 N 0.2996(2) 0.77843(14) 0.05773(7) 0.0293(5) Uani 1 1 d . .
N5 N 0.6576(2) 0.60611(13) 0.10994(7) 0.0271(5) Uani 1 1 d . .
N6 N 0.5639(2) 0.75150(13) 0.11416(7) 0.0257(5) Uani 1 1 d . .
N7 N 0.3452(2) 0.77372(13) 0.15006(7) 0.0234(5) Uani 1 1 d . .
N8 N 0.1550(2) 0.67560(14) 0.12522(7) 0.0270(5) Uani 1 1 d . .
O1 O 0.0641(3) 0.40616(15) 0.13851(8) 0.0521(7) Uani 1 1 d . .
O2 O 0.3657(3) 0.85202(18) 0.29915(9) 0.0544(7) Uani 1 1 d . .
O3 O -0.0477(3) 0.31073(19) 0.16668(10) 0.0622(8) Uani 1 1 d . .
O4 O 0.0109(2) 0.49757(16) 0.22866(8) 0.0453(6) Uani 1 1 d . .
O5 O 0.6469(3) 0.91999(15) 0.25565(10) 0.0545(7) Uani 1 1 d . .
O6 O -0.1791(3) 0.5078(2) 0.19147(10) 0.0712(10) Uani 1 1 d . .
O7 O 0.5358(3) 1.02045(15) 0.05461(9) 0.0546(7) Uani 1 1 d . .
O8 O 0.6019(3) 0.8966(2) -0.02373(9) 0.0692(10) Uani 1 1 d . .
O9 O 0.3323(4) 1.0202(2) 0.07110(12) 0.0886(13) Uani 1 1 d . .
F1 F 0.1590(4) 0.21778(16) 0.15913(11) 0.0929(11) Uani 1 1 d . .
F2 F 0.2519(4) 0.30106(19) 0.13240(14) 0.1142(16) Uani 1 1 d . .
F3 F 0.0891(5) 0.26034(19) 0.10400(10) 0.1198(17) Uani 1 1 d . .
F4 F -0.1083(3) 0.5371(2) 0.29919(9) 0.0812(9) Uani 1 1 d . .
F5 F -0.2741(3) 0.55199(19) 0.26519(11) 0.0877(10) Uani 1 1 d . .
F6 F -0.1260(4) 0.61802(16) 0.25446(14) 0.1055(14) Uani 1 1 d . .
F7 F 0.4980(3) 1.0886(2) 0.13042(8) 0.0866(10) Uani 1 1 d . .
F8 F 0.5534(3) 1.16521(16) 0.08989(10) 0.0782(9) Uani 1 1 d . .
F9 F 0.3717(3) 1.16240(18) 0.10392(10) 0.0839(10) Uani 1 1 d . .
S1 S 0.06452(9) 0.34388(5) 0.16355(3) 0.03961(19) Uani 1 1 d . .
S2 S -0.11530(7) 0.48716(5) 0.22745(3) 0.03716(18) Uani 1 1 d . .
S3 S 0.42887(9) 1.05902(5) 0.05755(3) 0.0447(2) Uani 1 1 d . .
Zn1 Zn 0.55200(3) 0.65830(2) 0.14285(2) 0.02617(8) Uani 1 1 d . .
Zn2 Zn 0.29993(3) 0.71068(2) 0.10284(2) 0.02557(8) Uani 1 1 d . .
Ag1 Ag 0.11817(2) 0.51973(2) 0.17355(2) 0.04103(8) Uani 1 1 d . .
Ag2 Ag 0.48404(3) 0.83287(2) 0.24477(2) 0.04128(8) Uani 1 1 d . .
Ag3 Ag 0.51255(3) 0.89356(2) 0.03648(2) 0.04800(8) Uani 1 1 d . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N1 C1 C2 111.8(3) . .
N1 C1 H1 124.1 . .
C2 C1 H1 124.1 . .
C3 C2 C1 105.7(3) . .
C3 C2 Ag2 84.0(2) . .
C1 C2 Ag2 98.2(2) . .
C3 C2 H2 127.2 . .
C1 C2 H2 127.2 . .
Ag2 C2 H2 88.2 . .
C2 C3 C4 107.1(3) . .
C2 C3 Ag2 65.37(19) . .
C4 C3 Ag2 103.6(2) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
Ag2 C3 H3 98.8 . .
C5 C4 N1 124.9(3) . .
C5 C4 C3 126.8(3) . .
N1 C4 C3 108.3(3) . .
C4 C5 C6 125.7(3) . .
C4 C5 C10 118.3(3) . .
C6 C5 C10 116.0(3) . .
N2 C6 C5 123.7(3) . .
N2 C6 C7 108.9(3) . .
C5 C6 C7 127.3(3) . .
C8 C7 C6 107.0(3) . .
C8 C7 Ag1 82.42(19) . .
C6 C7 Ag1 111.2(2) . .
C8 C7 H7 126.5 . .
C6 C7 H7 126.5 . .
Ag1 C7 H7 78.9 . .
C7 C8 C9 106.0(3) . .
C7 C8 Ag1 66.40(18) . .
C9 C8 Ag1 112.2(2) . .
C7 C8 H8 127.0 . .
C9 C8 H8 127.0 . .
Ag1 C8 H8 91.1 . .
N2 C9 C8 111.3(3) . .
N2 C9 C16 118.5(3) . .
C8 C9 C16 130.0(3) . .
C11 C10 C15 118.9(3) . .
C11 C10 C5 120.6(3) . .
C15 C10 C5 120.5(3) . .
C10 C11 C12 120.6(4) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 120.3(4) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 119.9(3) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C15 120.4(4) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C14 C15 C10 119.8(4) . .
C14 C15 H15 120.1 . .
C10 C15 H15 120.1 . .
N3 C16 C17 110.6(3) . .
N3 C16 C9 119.0(3) . .
C17 C16 C9 130.3(3) . .
C18 C17 C16 106.8(3) . .
C18 C17 H17 126.6 . .
C16 C17 H17 126.6 . .
C17 C18 C19 107.2(3) . .
C17 C18 H18 126.4 . .
C19 C18 H18 126.4 . .
N3 C19 C20 125.0(3) . .
N3 C19 C18 108.2(3) . .
C20 C19 C18 126.6(3) . .
C19 C20 C21 126.2(3) . .
C19 C20 C25 117.4(3) . .
C21 C20 C25 116.4(3) . .
N4 C21 C20 124.7(3) . .
N4 C21 C22 108.8(3) . .
C20 C21 C22 126.5(3) . .
C23 C22 C21 107.1(3) . .
C23 C22 H22 126.5 . .
C21 C22 H22 126.5 . .
C22 C23 C24 106.1(3) . .
C22 C23 Ag3 86.2(2) . .
C24 C23 Ag3 92.6(2) . .
C22 C23 H23 126.9 . .
C24 C23 H23 126.9 . .
Ag3 C23 H23 91.0 . .
N4 C24 C23 111.5(3) . .
N4 C24 H24 124.3 . .
C23 C24 H24 124.3 . .
C30 C25 C26 119.1(3) . .
C30 C25 C20 120.6(3) . .
C26 C25 C20 120.2(3) . .
C25 C26 C27 119.8(4) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C28 C27 C26 120.0(5) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C27 120.3(4) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 120.2(5) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C25 C30 C29 120.4(5) . .
C25 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
N5 C31 C32 111.9(3) . .
N5 C31 H31 124.1 . .
C32 C31 H31 124.1 . .
C33 C32 C31 106.6(3) . .
C33 C32 H32 126.7 . .
C31 C32 H32 126.7 . .
C32 C33 C34 107.1(3) . .
C32 C33 H33 126.5 . .
C34 C33 H33 126.5 . .
C35 C34 N5 125.1(3) . .
C35 C34 C33 127.3(3) . .
N5 C34 C33 107.6(3) . .
C34 C35 C36 126.2(3) . .
C34 C35 C40 118.0(3) . .
C36 C35 C40 115.8(3) . .
N6 C36 C37 109.1(3) . .
N6 C36 C35 125.1(3) . .
C37 C36 C35 125.6(3) . .
C38 C37 C36 107.1(3) . .
C38 C37 Ag3 77.7(2) . .
C36 C37 Ag3 109.5(2) . .
C38 C37 H37 126.5 . .
C36 C37 H37 126.5 . .
Ag3 C37 H37 84.1 . .
C37 C38 C39 106.0(3) . .
C37 C38 Ag3 71.1(2) . .
C39 C38 Ag3 110.3(2) . .
C37 C38 H38 127.0 . .
C39 C38 H38 127.0 . .
Ag3 C38 H38 88.9 . .
N6 C39 C38 110.7(3) . .
N6 C39 C46 121.3(3) . .
C38 C39 C46 127.7(3) . .
C45 C40 C41 118.8(3) . .
C45 C40 C35 120.2(3) . .
C41 C40 C35 121.0(3) . .
C40 C41 C42 120.0(3) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C43 C42 C41 120.6(4) . .
C43 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
C42 C43 C44 119.5(4) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
C45 C44 C43 120.3(4) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C44 C45 C40 120.9(4) . .
C44 C45 H45 119.6 . .
C40 C45 H45 119.6 . .
N7 C46 C47 110.6(3) . .
N7 C46 C39 121.4(3) . .
C47 C46 C39 128.0(3) . .
C48 C47 C46 106.5(3) . .
C48 C47 Ag2 78.84(19) . .
C46 C47 Ag2 106.4(2) . .
C48 C47 H47 126.8 . .
C46 C47 H47 126.8 . .
Ag2 C47 H47 85.8 . .
C47 C48 C49 107.1(3) . .
C47 C48 Ag2 69.44(18) . .
C49 C48 Ag2 109.2(2) . .
C47 C48 H48 126.4 . .
C49 C48 H48 126.4 . .
Ag2 C48 H48 91.0 . .
N7 C49 C50 124.8(3) . .
N7 C49 C48 108.7(3) . .
C50 C49 C48 126.3(3) . .
C49 C50 C51 125.7(3) . .
C49 C50 C55 117.1(3) . .
C51 C50 C55 117.1(3) . .
N8 C51 C50 125.3(3) . .
N8 C51 C52 108.7(3) . .
C50 C51 C52 125.9(3) . .
C53 C52 C51 106.8(3) . .
C53 C52 H52 126.6 . .
C51 C52 H52 126.6 . .
C52 C53 C54 106.0(3) . .
C52 C53 Ag1 98.1(2) . .
C54 C53 Ag1 88.0(2) . .
C52 C53 H53 127.0 . .
C54 C53 H53 127.0 . .
Ag1 C53 H53 85.0 . .
N8 C54 C53 111.7(3) . .
N8 C54 H54 124.1 . .
C53 C54 H54 124.1 . .
C56 C55 C60 118.7(3) . .
C56 C55 C50 121.7(3) . .
C60 C55 C50 119.6(3) . .
C57 C56 C55 120.3(4) . .
C57 C56 H56 119.9 . .
C55 C56 H56 119.9 . .
C58 C57 C56 120.9(4) . .
C58 C57 H57 119.5 . .
C56 C57 H57 119.5 . .
C57 C58 C59 119.6(4) . .
C57 C58 H58 120.2 . .
C59 C58 H58 120.2 . .
C58 C59 C60 120.6(4) . .
C58 C59 H59 119.7 . .
C60 C59 H59 119.7 . .
C59 C60 C55 119.9(4) . .
C59 C60 H60 120.1 . .
C55 C60 H60 120.1 . .
F1 C61 F2 108.7(5) . .
F1 C61 F3 108.2(4) . .
F2 C61 F3 109.3(4) . .
F1 C61 S1 111.0(3) . .
F2 C61 S1 109.9(3) . .
F3 C61 S1 109.7(4) . .
F4 C62 F6 108.6(5) . .
F4 C62 F5 108.5(4) . .
F6 C62 F5 108.2(4) . .
F4 C62 S2 110.7(3) . .
F6 C62 S2 110.8(3) . .
F5 C62 S2 110.0(4) . .
F9 C63 F8 109.6(4) . .
F9 C63 F7 107.2(4) . .
F8 C63 F7 106.3(4) . .
F9 C63 S3 111.4(3) . .
F8 C63 S3 111.9(3) . .
F7 C63 S3 110.1(3) . .
C1 N1 C4 107.2(3) . .
C1 N1 Zn1 126.8(2) . .
C4 N1 Zn1 124.5(2) . .
C9 N2 C6 106.8(2) . .
C9 N2 Zn1 123.4(2) . .
C6 N2 Zn1 123.68(19) . .
C16 N3 C19 107.1(2) . .
C16 N3 Zn2 125.7(2) . .
C19 N3 Zn2 124.38(19) . .
C24 N4 C21 106.6(3) . .
C24 N4 Zn2 128.0(2) . .
C21 N4 Zn2 125.2(2) . .
C31 N5 C34 106.8(3) . .
C31 N5 Zn1 128.7(2) . .
C34 N5 Zn1 124.1(2) . .
C39 N6 C36 107.0(2) . .
C39 N6 Zn1 125.3(2) . .
C36 N6 Zn1 122.3(2) . .
C46 N7 C49 107.2(2) . .
C46 N7 Zn2 124.1(2) . .
C49 N7 Zn2 123.00(19) . .
C54 N8 C51 106.8(3) . .
C54 N8 Zn2 128.4(2) . .
C51 N8 Zn2 124.8(2) . .
S1 O1 Ag1 114.65(16) . .
S1 O2 Ag2 110.99(17) 2 .
S2 O4 Ag1 125.62(16) . .
S2 O5 Ag2 115.02(16) 2 .
S3 O7 Ag3 115.55(18) . .
S3 O8 Ag3 127.88(19) 3_675 .
O3 S1 O1 115.9(2) . .
O3 S1 O2 113.85(19) . 2_545
O1 S1 O2 114.05(19) . 2_545
O3 S1 C61 103.5(2) . .
O1 S1 C61 104.6(2) . .
O2 S1 C61 102.8(2) 2_545 .
O6 S2 O5 117.0(2) . 2_545
O6 S2 O4 114.75(19) . .
O5 S2 O4 112.88(17) 2_545 .
O6 S2 C62 104.8(2) . .
O5 S2 C62 102.6(2) 2_545 .
O4 S2 C62 102.33(19) . .
O7 S3 O9 117.0(2) . .
O7 S3 O8 112.61(19) . 3_675
O9 S3 O8 114.3(3) . 3_675
O7 S3 C63 104.4(2) . .
O9 S3 C63 102.7(2) . .
O8 S3 C63 103.8(2) 3_675 .
N5 Zn1 N1 125.26(11) . .
N5 Zn1 N2 108.22(10) . .
N1 Zn1 N2 93.25(10) . .
N5 Zn1 N6 94.64(10) . .
N1 Zn1 N6 106.19(10) . .
N2 Zn1 N6 133.22(10) . .
N8 Zn2 N4 124.08(11) . .
N8 Zn2 N3 107.33(10) . .
N4 Zn2 N3 93.15(10) . .
N8 Zn2 N7 92.77(10) . .
N4 Zn2 N7 103.11(10) . .
N3 Zn2 N7 140.74(10) . .
O4 Ag1 C53 101.49(11) . .
O4 Ag1 C7 115.12(10) . .
C53 Ag1 C7 133.65(11) . .
O4 Ag1 O1 96.23(10) . .
C53 Ag1 O1 103.96(11) . .
C7 Ag1 O1 99.44(10) . .
O4 Ag1 C8 140.77(9) . .
C53 Ag1 C8 117.52(11) . .
C7 Ag1 C8 31.18(10) . .
O1 Ag1 C8 79.10(10) . .
O2 Ag2 C2 115.99(11) . .
O2 Ag2 C47 118.79(10) . .
C2 Ag2 C47 123.35(11) . .
O2 Ag2 O5 104.51(10) . .
C2 Ag2 O5 83.95(11) . .
C47 Ag2 O5 95.47(11) . .
O2 Ag2 C48 91.20(10) . .
C2 Ag2 C48 139.24(10) . .
C47 Ag2 C48 31.72(10) . .
O5 Ag2 C48 119.70(10) . .
O2 Ag2 C3 96.70(10) . .
C2 Ag2 C3 30.65(11) . .
C47 Ag2 C3 127.61(10) . .
O5 Ag2 C3 112.42(10) . .
C48 Ag2 C3 123.13(10) . .
O8 Ag3 C23 107.86(13) . .
O8 Ag3 O7 98.62(12) . .
C23 Ag3 O7 103.62(11) . .
O8 Ag3 C37 104.71(11) . .
C23 Ag3 C37 136.32(11) . .
O7 Ag3 C37 99.36(10) . .
O8 Ag3 C38 133.74(11) . .
C23 Ag3 C38 116.60(11) . .
O7 Ag3 C38 83.28(10) . .
C37 Ag3 C38 31.14(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.315(4) .
C1 C2 1.423(5) .
C1 H1 0.9500 .
C2 C3 1.375(5) .
C2 Ag2 2.452(4) .
C2 H2 0.9500 .
C3 C4 1.428(4) .
C3 Ag2 2.683(3) .
C3 H3 0.9500 .
C4 C5 1.389(4) .
C4 N1 1.392(4) .
C5 C6 1.411(4) .
C5 C10 1.493(4) .
C6 N2 1.389(4) .
C6 C7 1.425(4) .
C7 C8 1.390(4) .
C7 Ag1 2.459(3) .
C7 H7 0.9500 .
C8 C9 1.414(4) .
C8 Ag1 2.660(3) .
C8 H8 0.9500 .
C9 N2 1.347(4) .
C9 C16 1.451(4) .
C10 C11 1.381(5) .
C10 C15 1.393(5) .
C11 C12 1.383(5) .
C11 H11 0.9500 .
C12 C13 1.369(6) .
C12 H12 0.9500 .
C13 C14 1.373(6) .
C13 H13 0.9500 .
C14 C15 1.389(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 N3 1.340(4) .
C16 C17 1.414(4) .
C17 C18 1.365(5) .
C17 H17 0.9500 .
C18 C19 1.425(4) .
C18 H18 0.9500 .
C19 N3 1.390(4) .
C19 C20 1.395(4) .
C20 C21 1.404(4) .
C20 C25 1.487(4) .
C21 N4 1.397(4) .
C21 C22 1.416(4) .
C22 C23 1.385(5) .
C22 H22 0.9500 .
C23 C24 1.410(5) .
C23 Ag3 2.446(4) .
C23 H23 0.9500 .
C24 N4 1.338(4) .
C24 H24 0.9500 .
C25 C30 1.377(5) .
C25 C26 1.382(5) .
C26 C27 1.394(6) .
C26 H26 0.9500 .
C27 C28 1.377(9) .
C27 H27 0.9500 .
C28 C29 1.348(9) .
C28 H28 0.9500 .
C29 C30 1.396(6) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 N5 1.320(4) .
C31 C32 1.414(5) .
C31 H31 0.9500 .
C32 C33 1.361(5) .
C32 H32 0.9500 .
C33 C34 1.441(4) .
C33 H33 0.9500 .
C34 C35 1.379(4) .
C34 N5 1.405(4) .
C35 C36 1.422(4) .
C35 C40 1.489(4) .
C36 N6 1.381(4) .
C36 C37 1.421(4) .
C37 C38 1.389(5) .
C37 Ag3 2.542(3) .
C37 H37 0.9500 .
C38 C39 1.419(4) .
C38 Ag3 2.625(3) .
C38 H38 0.9500 .
C39 N6 1.354(4) .
C39 C46 1.438(4) .
C40 C45 1.382(5) .
C40 C41 1.383(4) .
C41 C42 1.392(5) .
C41 H41 0.9500 .
C42 C43 1.360(6) .
C42 H42 0.9500 .
C43 C44 1.383(6) .
C43 H43 0.9500 .
C44 C45 1.368(6) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 N7 1.345(4) .
C46 C47 1.427(4) .
C47 C48 1.378(4) .
C47 Ag2 2.455(3) .
C47 H47 0.9500 .
C48 C49 1.428(4) .
C48 Ag2 2.572(3) .
C48 H48 0.9500 .
C49 N7 1.392(4) .
C49 C50 1.399(4) .
C50 C51 1.408(4) .
C50 C55 1.484(4) .
C51 N8 1.388(4) .
C51 C52 1.421(4) .
C52 C53 1.396(5) .
C52 H52 0.9500 .
C53 C54 1.400(5) .
C53 Ag1 2.405(3) .
C53 H53 0.9500 .
C54 N8 1.342(4) .
C54 H54 0.9500 .
C55 C56 1.387(5) .
C55 C60 1.396(5) .
C56 C57 1.381(6) .
C56 H56 0.9500 .
C57 C58 1.368(7) .
C57 H57 0.9500 .
C58 C59 1.371(7) .
C58 H58 0.9500 .
C59 C60 1.390(6) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 F1 1.300(6) .
C61 F2 1.313(6) .
C61 F3 1.317(7) .
C61 S1 1.823(5) .
C62 F4 1.311(6) .
C62 F6 1.319(5) .
C62 F5 1.321(5) .
C62 S2 1.831(5) .
C63 F9 1.319(5) .
C63 F8 1.320(5) .
C63 F7 1.321(5) .
C63 S3 1.816(4) .
N1 Zn1 1.980(3) .
N2 Zn1 1.997(2) .
N3 Zn2 1.995(2) .
N4 Zn2 1.983(3) .
N5 Zn1 1.966(3) .
N6 Zn1 2.000(2) .
N7 Zn2 2.016(2) .
N8 Zn2 1.982(3) .
O1 S1 1.437(3) .
O1 Ag1 2.476(3) .
O2 S1 1.441(3) 2
O2 Ag2 2.404(3) .
O3 S1 1.427(3) .
O4 S2 1.442(3) .
O4 Ag1 2.357(3) .
O5 S2 1.434(3) 2
O5 Ag2 2.462(3) .
O6 S2 1.417(3) .
O7 S3 1.421(3) .
O7 Ag3 2.449(3) .
O8 S3 1.433(3) 3_675
O8 Ag3 2.362(3) .
O9 S3 1.423(4) .
S1 O2 1.441(3) 2_545
S2 O5 1.434(3) 2_545
S3 O8 1.433(3) 3_675
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
_platon_squeeze_void_content
1 0.000 0.000 0.000 462 257 ' '
2 0.000 0.500 0.000 168 78 ' '
3 0.500 0.500 0.500 462 257 ' '
4 0.500 1.000 0.500 168 78 ' '
