#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:41:14 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/06/7040612.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_7040612
loop_
_publ_author_name
'Marmier, Mathieu'
'Cecot, Giacomo'
'Vologzhanina, Anna V.'
'Bila, José L'
'Zivkovic, Ivica'
'Ronnow, Henrik M.'
'Nafradi, Balint'
'Solari, Euro'
'Pattison, Philip'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Dinuclear clathrochelate complexes with pendent cyano groups as
 metalloligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15507
_journal_page_last               15516
_journal_paper_doi               10.1039/c6dt02758j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C50 H47 Ag B2 N8 O9 Zn2, 2.5(C H4 O), (C H3 N O2)'
_chemical_formula_sum            'C53.5 H60 Ag B2 N9 O13.5 Zn2'
_chemical_formula_weight         1305.33
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-03-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-05-20 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.9179(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3180(2)
_cell_length_b                   19.2910(4)
_cell_length_c                   27.0609(5)
_cell_measurement_reflns_used    22299
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.7850
_cell_measurement_theta_min      4.2630
_cell_volume                     6383.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46094
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.083
_diffrn_reflns_theta_min         4.010
_exptl_absorpt_coefficient_mu    3.846
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_colour_primary    'pale yellow'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       needle
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.614
_refine_diff_density_min         -2.525
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         12520
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+55.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11432
_reflns_number_total             12520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02758j2.cif
_cod_data_source_block           10
_cod_depositor_comments
;Adding full bibliography for 7040612--7040615.cif.

 Adding full bibliography for 7040612--7040615.cif.
;
_cod_original_formula_sum        'C53.50 H60 Ag B2 N9 O13.50 Zn2'
_cod_database_code               7040612
_shelxl_version_number           2014-3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O7S-C5S
 1.47 with sigma of 0.02
 C35-C34A
 2.5 with sigma of 0.02
 C35A-C34
 2.5 with sigma of 0.02
 O1S-C1S
 1.47 with sigma of 0.02
 O6S-C4S = O7S-C5S
 1.47 with sigma of 0.02
 O8S-C6S
 1.47 with sigma of 0.005
 N1SB-C0AA \\sim C0AA-N1SA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C34 \\sim C34A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C35 \\sim C35A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C36 \\sim C36A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C5S) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
Uanis(C1S) \\sim Ueq, Uanis(O1S) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.016
Uanis(N2S) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(O2SB) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(N1SB) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(O5S) = Uanis(O4S)
Uanis(C4S) = Uanis(O6S)
4. Others
 Fixed Sof: C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C35(0.5) H35A(0.5)
 H35B(0.5) H35C(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) O1S(0.5) H1S(0.5)
 C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) O3SB(0.25) O2SB(0.25) N1SB(0.25)
 O2SA(0.25) N1SA(0.25) O3SA(0.25) O4S(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5)
 H3SC(0.5) O5S(0.5) O6S(0.5) H6S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5)
 C0AA(0.5) H0AA(0.25) H0AB(0.25) H0AC(0.25) H0AD(0.25) H0AE(0.25) H0AF(0.25)
 N2S(0.5) C34A(0.5) H34D(0.5) H34E(0.5) H34F(0.5) C35A(0.5) H35D(0.5) H35E(0.5)
 H35F(0.5) C36A(0.5) H36D(0.5) H36E(0.5) H36F(0.5) O8S(0.5) H8S(0.5) C6S(0.5)
 H6SA(0.5) H6SB(0.5) H6SC(0.5)
 Fixed Uiso: O8S(0.08) C6S(0.08)
5.a Riding coordinates:
 O6S(H6S)
5.b Me refined with riding coordinates:
 C0AA(H0AA,H0AB,H0AC), C0AA(H0AD,H0AE,H0AF)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C8(H8), C15(H15), C17(H17), C19(H19), C20(H20),
 C27(H27), C29(H29), C31(H31), C32(H32), C38(H38), C39(H39), C41(H41), C42(H42),
  C45(H45), C46(H46), C48(H48), C49(H49)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C5S(H5SA,H5SB,H5SC), C1S(H1SA,H1SB,H1SC),
 C3S(H3SA,H3SB,H3SC), C4S(H4SA,H4SB,H4SC), C34A(H34D,H34E,H34F), C35A(H35D,H35E,
 H35F), C36A(H36D,H36E,H36F), C6S(H6SA,H6SB,H6SC)
5.e Idealised tetrahedral OH refined as rotating group:
 O7S(H7S), O1S(H1S), O8S(H8S)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.1118(4) 0.5312(2) 1.18406(14) 0.0489(11) Uani 1 1 d . . . . .
O2 O -0.1386(3) 0.55343(19) 1.33479(13) 0.0329(8) Uani 1 1 d . . . . .
O3 O -0.1300(4) 0.5747(3) 1.48683(15) 0.0540(12) Uani 1 1 d . . . . .
O4 O -0.1371(4) 0.6565(2) 1.17677(16) 0.0535(11) Uani 1 1 d . . . . .
O5 O -0.1014(3) 0.68693(19) 1.33016(15) 0.0387(9) Uani 1 1 d . . . . .
O6 O -0.0916(5) 0.6987(3) 1.48397(16) 0.0653(15) Uani 1 1 d . . . . .
O7 O 0.0471(4) 0.6084(3) 1.18877(18) 0.0715(16) Uani 1 1 d . . . . .
O8 O 0.0620(3) 0.6005(2) 1.34274(15) 0.0372(8) Uani 1 1 d . . . . .
O9 O 0.0601(3) 0.6167(2) 1.49534(15) 0.0459(10) Uani 1 1 d . . . . .
O7S O 0.1794(8) 0.8603(5) 1.3565(3) 0.136(3) Uani 1 1 d D . . . .
H7S H 0.1379 0.8681 1.3783 0.204 Uiso 1 1 calc GR . . . .
N1 N -0.1333(4) 0.5291(2) 1.23422(17) 0.0388(10) Uani 1 1 d . . . . .
N2 N -0.1352(4) 0.5549(3) 1.43690(17) 0.0390(11) Uani 1 1 d . . . . .
N3 N -0.1360(4) 0.6767(2) 1.22701(18) 0.0422(11) Uani 1 1 d . . . . .
N4 N -0.1096(4) 0.7033(3) 1.43227(18) 0.0442(12) Uani 1 1 d . . . . .
N5 N 0.0697(4) 0.6067(3) 1.2410(2) 0.0504(13) Uani 1 1 d . . . . .
N6 N 0.0799(4) 0.6159(2) 1.44554(18) 0.0374(10) Uani 1 1 d . . . . .
N7 N -0.0472(6) 0.5678(3) 0.9119(2) 0.0639(17) Uani 1 1 d . . . . .
N8 N -0.0236(5) 0.6114(3) 1.7622(2) 0.0515(13) Uani 1 1 d . . . . .
C1 C -0.1876(4) 0.4935(3) 1.33546(19) 0.0308(10) Uani 1 1 d . . . . .
C2 C -0.2178(4) 0.4552(3) 1.2915(2) 0.0351(11) Uani 1 1 d . . . . .
C3 C -0.2725(5) 0.3912(3) 1.2936(2) 0.0404(13) Uani 1 1 d . . . . .
H3 H -0.2933 0.3669 1.2634 0.049 Uiso 1 1 calc R . . . .
C4 C -0.2970(5) 0.3624(3) 1.3373(2) 0.0449(14) Uani 1 1 d . . . . .
C5 C -0.2674(5) 0.4007(3) 1.3803(2) 0.0429(13) Uani 1 1 d . . . . .
H5 H -0.2846 0.3826 1.4111 0.051 Uiso 1 1 calc R . . . .
C6 C -0.2138(4) 0.4643(3) 1.3807(2) 0.0375(12) Uani 1 1 d . . . . .
C7 C -0.1907(5) 0.4759(3) 1.2431(2) 0.0374(12) Uani 1 1 d . . . . .
H7 H -0.2177 0.4477 1.2155 0.045 Uiso 1 1 calc R . . . .
C8 C -0.1892(5) 0.4980(3) 1.4286(2) 0.0406(13) Uani 1 1 d . . . . .
H8 H -0.2151 0.4762 1.4564 0.049 Uiso 1 1 calc R . . . .
C9 C -0.3537(7) 0.2919(3) 1.3395(3) 0.0587(18) Uani 1 1 d . . . . .
C10 C -0.3885(12) 0.2621(5) 1.2871(4) 0.125(5) Uani 1 1 d . . . . .
H10A H -0.4313 0.2969 1.2667 0.187 Uiso 1 1 calc GR . . . .
H10B H -0.4330 0.2205 1.2897 0.187 Uiso 1 1 calc GR . . . .
H10C H -0.3232 0.2501 1.2715 0.187 Uiso 1 1 calc GR . . . .
C11 C -0.2712(11) 0.2412(5) 1.3670(6) 0.128(5) Uani 1 1 d . . . . .
H11A H -0.2095 0.2348 1.3477 0.192 Uiso 1 1 calc GR . . . .
H11B H -0.3069 0.1965 1.3710 0.192 Uiso 1 1 calc GR . . . .
H11C H -0.2444 0.2601 1.3998 0.192 Uiso 1 1 calc GR . . . .
C12 C -0.4557(9) 0.3005(5) 1.3648(4) 0.105(4) Uani 1 1 d . . . . .
H12A H -0.4354 0.3146 1.3994 0.158 Uiso 1 1 calc GR . . . .
H12B H -0.4954 0.2564 1.3639 0.158 Uiso 1 1 calc GR . . . .
H12C H -0.5026 0.3360 1.3474 0.158 Uiso 1 1 calc GR . . . .
C13 C -0.1642(4) 0.7420(3) 1.3248(2) 0.0359(12) Uani 1 1 d . . . . .
C14 C -0.2081(5) 0.7662(3) 1.2772(2) 0.0378(12) Uani 1 1 d . . . . .
C15 C -0.2724(5) 0.8272(3) 1.2733(3) 0.0452(14) Uani 1 1 d . . . . .
H15 H -0.3012 0.8426 1.2410 0.054 Uiso 1 1 calc R . . . .
C16 C -0.2954(5) 0.8652(3) 1.3134(3) 0.0478(15) Uani 1 1 d . . . . .
C17 C -0.2527(5) 0.8410(3) 1.3596(3) 0.0455(14) Uani 1 1 d . . . . .
H17 H -0.2672 0.8664 1.3882 0.055 Uiso 1 1 calc R . . . .
C18 C -0.1885(4) 0.7804(3) 1.3664(2) 0.0392(12) Uani 1 1 d . . . . .
C19 C -0.1915(5) 0.7329(3) 1.2309(2) 0.0445(14) Uani 1 1 d . . . . .
H19 H -0.2239 0.7539 1.2010 0.053 Uiso 1 1 calc R . . . .
C20 C -0.1557(5) 0.7603(3) 1.4179(2) 0.0455(14) Uani 1 1 d . . . . .
H20 H -0.1698 0.7924 1.4429 0.055 Uiso 1 1 calc R . . . .
C21 C -0.3653(6) 0.9318(4) 1.3087(3) 0.0618(19) Uani 1 1 d . . . . .
C22 C -0.3998(9) 0.9535(5) 1.2549(4) 0.099(3) Uani 1 1 d . . . . .
H22A H -0.3347 0.9583 1.2375 0.148 Uiso 1 1 calc GR . . . .
H22B H -0.4383 0.9980 1.2543 0.148 Uiso 1 1 calc GR . . . .
H22C H -0.4483 0.9183 1.2382 0.148 Uiso 1 1 calc GR . . . .
C23 C -0.4705(8) 0.9194(5) 1.3312(5) 0.105(4) Uani 1 1 d . . . . .
H23A H -0.5099 0.8804 1.3143 0.158 Uiso 1 1 calc GR . . . .
H23B H -0.5162 0.9611 1.3272 0.158 Uiso 1 1 calc GR . . . .
H23C H -0.4534 0.9088 1.3667 0.158 Uiso 1 1 calc GR . . . .
C24 C -0.3017(8) 0.9915(4) 1.3334(5) 0.108(4) Uani 1 1 d . . . . .
H24A H -0.2736 0.9788 1.3676 0.162 Uiso 1 1 calc GR . . . .
H24B H -0.3496 1.0320 1.3338 0.162 Uiso 1 1 calc GR . . . .
H24C H -0.2403 1.0027 1.3148 0.162 Uiso 1 1 calc GR . . . .
C25 C 0.1679(4) 0.6093(3) 1.3474(2) 0.0362(12) Uani 1 1 d . . . . .
C26 C 0.2251(4) 0.6132(3) 1.3051(2) 0.0413(13) Uani 1 1 d . . . . .
C27 C 0.3391(5) 0.6217(3) 1.3116(3) 0.0471(15) Uani 1 1 d . . . . .
H27 H 0.3761 0.6238 1.2828 0.056 Uiso 1 1 calc R . . . .
C28 C 0.3997(5) 0.6270(3) 1.3574(3) 0.0490(16) Uani 1 1 d . . . . .
C29 C 0.3437(4) 0.6236(3) 1.3983(3) 0.0465(15) Uani 1 1 d . . . . .
H29 H 0.3839 0.6270 1.4305 0.056 Uiso 1 1 calc R . . . .
C30 C 0.2296(4) 0.6153(3) 1.3948(2) 0.0385(13) Uani 1 1 d . . . . .
C31 C 0.1730(5) 0.6116(4) 1.2546(3) 0.0523(16) Uani 1 1 d . . . . .
H31 H 0.2192 0.6143 1.2290 0.063 Uiso 1 1 calc R . . . .
C32 C 0.1816(4) 0.6149(3) 1.4414(2) 0.0425(14) Uani 1 1 d . . . . .
H32 H 0.2305 0.6139 1.4714 0.051 Uiso 1 1 calc R . . . .
C33 C 0.5237(5) 0.6418(5) 1.3624(3) 0.072(3) Uani 1 1 d . . . . .
C34 C 0.5758(15) 0.5871(8) 1.3261(7) 0.075(5) Uiso 0.5 1 d D U P A 1
H34A H 0.5674 0.5398 1.3384 0.113 Uiso 0.5 1 calc GR . P A 1
H34B H 0.6536 0.5972 1.3257 0.113 Uiso 0.5 1 calc GR . P A 1
H34C H 0.5377 0.5911 1.2922 0.113 Uiso 0.5 1 calc GR . P A 1
C35 C 0.538(2) 0.7276(11) 1.3739(9) 0.113(8) Uiso 0.5 1 d D U P A 2
H35A H 0.4968 0.7538 1.3468 0.169 Uiso 0.5 1 calc GR . P A 2
H35B H 0.6154 0.7402 1.3763 0.169 Uiso 0.5 1 calc GR . P A 2
H35C H 0.5097 0.7386 1.4054 0.169 Uiso 0.5 1 calc GR . P A 2
C36 C 0.584(2) 0.6092(13) 1.4043(9) 0.098(7) Uiso 0.5 1 d . U P A 2
H36A H 0.5594 0.6273 1.4349 0.147 Uiso 0.5 1 calc GR . P A 2
H36B H 0.6619 0.6187 1.4043 0.147 Uiso 0.5 1 calc GR . P A 2
H36C H 0.5713 0.5590 1.4024 0.147 Uiso 0.5 1 calc GR . P A 2
C37 C -0.0656(6) 0.5906(3) 1.1084(2) 0.0496(15) Uani 1 1 d . . . . .
C38 C -0.1496(6) 0.5576(4) 1.0779(3) 0.0616(19) Uani 1 1 d . . . . .
H38 H -0.2097 0.5392 1.0926 0.074 Uiso 1 1 calc R . . . .
C39 C -0.1482(7) 0.5508(4) 1.0273(3) 0.064(2) Uani 1 1 d . . . . .
H39 H -0.2058 0.5275 1.0074 0.077 Uiso 1 1 calc R . . . .
C40 C -0.0600(7) 0.5788(4) 1.0059(2) 0.0582(19) Uani 1 1 d . . . . .
C41 C 0.0240(8) 0.6118(4) 1.0348(3) 0.072(2) Uani 1 1 d . . . . .
H41 H 0.0842 0.6303 1.0203 0.086 Uiso 1 1 calc R . . . .
C42 C 0.0191(7) 0.6174(4) 1.0854(3) 0.067(2) Uani 1 1 d . . . . .
H42 H 0.0767 0.6408 1.1052 0.080 Uiso 1 1 calc R . . . .
C43 C -0.0556(7) 0.5715(4) 0.9530(3) 0.0599(19) Uani 1 1 d . . . . .
C44 C -0.0507(5) 0.6316(3) 1.5635(2) 0.0416(13) Uani 1 1 d . . . . .
C45 C -0.0700(5) 0.5710(3) 1.5892(2) 0.0509(16) Uani 1 1 d . . . . .
H45 H -0.0880 0.5300 1.5706 0.061 Uiso 1 1 calc R . . . .
C46 C -0.0643(5) 0.5681(3) 1.6402(3) 0.0506(16) Uani 1 1 d . . . . .
H46 H -0.0783 0.5259 1.6563 0.061 Uiso 1 1 calc R . . . .
C47 C -0.0375(5) 0.6284(3) 1.6680(2) 0.0420(13) Uani 1 1 d . . . . .
C48 C -0.0178(5) 0.6902(3) 1.6440(2) 0.0465(14) Uani 1 1 d . . . . .
H48 H 0.0000 0.7311 1.6628 0.056 Uiso 1 1 calc R . . . .
C49 C -0.0245(5) 0.6913(3) 1.5927(2) 0.0463(14) Uani 1 1 d . . . . .
H49 H -0.0109 0.7336 1.5765 0.056 Uiso 1 1 calc R . . . .
C50 C -0.0285(5) 0.6219(3) 1.7208(2) 0.0448(14) Uani 1 1 d . . . . .
C5S C 0.1644(12) 0.7883(6) 1.3387(5) 0.128(4) Uani 1 1 d D U . . .
H5SA H 0.1465 0.7882 1.3024 0.192 Uiso 1 1 calc GR . . . .
H5SB H 0.1046 0.7667 1.3540 0.192 Uiso 1 1 calc GR . . . .
H5SC H 0.2320 0.7621 1.3478 0.192 Uiso 1 1 calc GR . . . .
B1 B -0.0670(6) 0.5967(4) 1.1680(3) 0.0472(16) Uani 1 1 d . . . . .
B2 B -0.0539(5) 0.6303(4) 1.5040(3) 0.0403(15) Uani 1 1 d . . . . .
O1S O -0.3626(8) 0.6408(7) 1.1434(4) 0.081(4) Uani 0.5 1 d D U P . .
H1S H -0.3970 0.6268 1.1165 0.122 Uiso 0.5 1 calc GR . P . .
C1S C -0.4028(13) 0.6084(8) 1.1827(7) 0.079(5) Uani 0.5 1 d D U P . .
H1SA H -0.4828 0.6075 1.1770 0.118 Uiso 0.5 1 calc GR . P . .
H1SB H -0.3792 0.6338 1.2135 0.118 Uiso 0.5 1 calc GR . P . .
H1SC H -0.3748 0.5608 1.1857 0.118 Uiso 0.5 1 calc GR . P . .
O3SB O 0.4335(13) 0.5306(8) 1.5072(5) 0.025(3) Uani 0.25 1 d . . P B 1
O2SB O 0.5485(17) 0.4472(11) 1.4778(8) 0.044(5) Uani 0.25 1 d . U P B 1
N1SB N 0.4491(14) 0.4826(10) 1.4841(7) 0.040(4) Uani 0.25 1 d D U P B 1
O2SA O 0.2931(11) 0.3348(10) 1.3703(6) 0.049(5) Uani 0.25 1 d . . P B 2
N1SA N 0.3136(12) 0.3969(10) 1.3764(7) 0.037(4) Uani 0.25 1 d D . P B 2
O3SA O 0.3071(18) 0.4354(12) 1.3420(9) 0.071(6) Uani 0.25 1 d . . P B 2
O4S O -0.3594(11) 0.8343(10) 1.4806(6) 0.104(3) Uani 0.5 1 d . . P . .
C3S C -0.2809(13) 0.7687(8) 1.5465(7) 0.069(4) Uani 0.5 1 d . . P . .
H3SA H -0.2341 0.7379 1.5294 0.103 Uiso 0.5 1 calc GR . P . .
H3SB H -0.3120 0.7428 1.5725 0.103 Uiso 0.5 1 calc GR . P . .
H3SC H -0.2373 0.8075 1.5614 0.103 Uiso 0.5 1 calc GR . P . .
O5S O -0.4537(11) 0.7512(9) 1.5148(5) 0.104(3) Uani 0.5 1 d . . P . .
O6S O 0.253(2) 0.8562(10) 1.4590(7) 0.163(7) Uani 0.5 1 d D . P . .
H6S H 0.2532 0.8846 1.4826 0.244 Uiso 0.5 1 d R . P . .
C4S C 0.245(3) 0.7853(12) 1.4778(10) 0.163(7) Uani 0.5 1 d D . P . .
H4SA H 0.2885 0.7541 1.4594 0.244 Uiso 0.5 1 calc GR . P . .
H4SB H 0.1684 0.7704 1.4732 0.244 Uiso 0.5 1 calc GR . P . .
H4SC H 0.2729 0.7840 1.5132 0.244 Uiso 0.5 1 calc GR . P . .
Zn2 Zn -0.05768(5) 0.61859(4) 1.39042(3) 0.03311(17) Uani 1 1 d . . . . .
Ag1 Ag -0.00658(5) 0.57266(4) 0.83756(2) 0.0688(2) Uani 1 1 d . . . . .
Zn1 Zn -0.06368(6) 0.60780(4) 1.28219(3) 0.03509(18) Uani 1 1 d . . . . .
C0AA C 0.3547(11) 0.4329(7) 1.4399(5) 0.058(3) Uani 0.5 1 d D U P . .
H0AA H 0.3942 0.3945 1.4264 0.087 Uiso 0.25 1 calc R . P B 1
H0AB H 0.2952 0.4143 1.4570 0.087 Uiso 0.25 1 calc R . P B 1
H0AC H 0.3242 0.4633 1.4127 0.087 Uiso 0.25 1 calc R . P B 1
H0AD H 0.3567 0.3955 1.4645 0.087 Uiso 0.25 1 calc R . P B 2
H0AE H 0.4273 0.4540 1.4412 0.087 Uiso 0.25 1 calc R . P B 2
H0AF H 0.3016 0.4681 1.4473 0.087 Uiso 0.25 1 calc R . P B 2
N2S N -0.3671(15) 0.7946(10) 1.5114(7) 0.093(5) Uani 0.5 1 d . U P . .
C34A C 0.5797(18) 0.6290(11) 1.3209(8) 0.092(6) Uiso 0.5 1 d D U P A 2
H34D H 0.5619 0.5823 1.3081 0.138 Uiso 0.5 1 calc GR . P A 2
H34E H 0.6587 0.6325 1.3308 0.138 Uiso 0.5 1 calc GR . P A 2
H34F H 0.5575 0.6632 1.2948 0.138 Uiso 0.5 1 calc GR . P A 2
C35A C 0.5376(14) 0.7131(8) 1.3376(6) 0.066(4) Uiso 0.5 1 d D U P A 1
H35D H 0.5068 0.7110 1.3025 0.099 Uiso 0.5 1 calc GR . P A 1
H35E H 0.6155 0.7247 1.3399 0.099 Uiso 0.5 1 calc GR . P A 1
H35F H 0.4992 0.7487 1.3547 0.099 Uiso 0.5 1 calc GR . P A 1
C36A C 0.5814(13) 0.6382(9) 1.4155(6) 0.057(4) Uiso 0.5 1 d . U P A 1
H36D H 0.5498 0.6728 1.4361 0.086 Uiso 0.5 1 calc GR . P A 1
H36E H 0.6595 0.6477 1.4153 0.086 Uiso 0.5 1 calc GR . P A 1
H36F H 0.5719 0.5919 1.4292 0.086 Uiso 0.5 1 calc GR . P A 1
O8S O 0.3823(10) 0.9599(7) 1.4902(4) 0.080 Uiso 0.5 1 d D . P . .
H8S H 0.4373 0.9784 1.4801 0.120 Uiso 0.5 1 calc GR . P . .
C6S C 0.3977(15) 0.9567(10) 1.5450(4) 0.080 Uiso 0.5 1 d D . P . .
H6SA H 0.3383 0.9297 1.5566 0.120 Uiso 0.5 1 calc GR . P . .
H6SB H 0.3972 1.0037 1.5586 0.120 Uiso 0.5 1 calc GR . P . .
H6SC H 0.4679 0.9345 1.5563 0.120 Uiso 0.5 1 calc GR . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 0 -17 0.3677 2.1993 -0.0055 -17.3556 0.1389 -0.2023 0.9694
-3 -11 -1 0.0541 -3.3220 -11.2606 -1.4070 0.5511 -0.8010 -0.2338
2 1 -17 0.3690 1.9475 0.9672 -17.3822 0.1590 -0.1214 0.9798
-5 -9 -1 0.0768 -5.3599 -9.1232 -0.9421 0.7603 -0.5831 -0.2864
5 9 0 0.0835 5.4379 9.1165 -0.0962 -0.7455 0.5718 0.3425
-8 0 -1 0.0688 -7.8950 -0.0826 -0.6681 0.9583 0.1779 -0.2234
8 0 0 0.0759 7.9216 0.1492 0.2631 -0.9529 -0.1769 0.2464
4 -10 0 0.0886 4.0033 -9.9925 -0.0040 -0.3692 -0.8675 -0.0460
-6 7 0 0.0674 -6.0020 6.9938 0.0015 0.6402 0.6842 -0.0717
-4 8 -9 0.1715 -4.0034 7.9953 -9.0040 0.5991 0.6361 0.4769
0 10 10 0.2437 -0.0026 9.9919 10.0132 -0.3396 0.8570 -0.3419
0 -12 -1 0.0482 0.0042 -11.9922 -1.0075 0.1529 -0.9341 -0.1593
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 O1 B1 115.5(4) . .
N1 O1 Ag1 111.8(3) . 3_567
B1 O1 Ag1 111.0(4) . 3_567
C1 O2 Zn2 134.0(3) . .
C1 O2 Zn1 134.6(3) . .
Zn1 O2 Zn2 88.72(13) . .
N2 O3 B2 117.5(5) . .
N3 O4 B1 115.6(5) . .
C13 O5 Zn2 133.0(4) . .
C13 O5 Zn1 133.9(4) . .
Zn1 O5 Zn2 88.20(14) . .
N4 O6 B2 115.5(4) . .
N5 O7 B1 116.6(5) . .
C25 O8 Zn2 133.3(4) . .
C25 O8 Zn1 133.9(4) . .
Zn2 O8 Zn1 87.87(13) . .
N6 O9 B2 115.8(4) . .
C5S O7S H7S 109.5 . .
O1 N1 Zn1 117.4(3) . .
C7 N1 O1 111.9(5) . .
C7 N1 Zn1 130.6(4) . .
O3 N2 Zn2 117.0(3) . .
C8 N2 O3 111.3(5) . .
C8 N2 Zn2 131.7(4) . .
O4 N3 Zn1 117.4(3) . .
C19 N3 O4 111.5(5) . .
C19 N3 Zn1 130.6(4) . .
O6 N4 Zn2 117.6(4) . .
C20 N4 O6 111.9(5) . .
C20 N4 Zn2 130.5(4) . .
O7 N5 Zn1 117.4(4) . .
C31 N5 O7 110.9(5) . .
C31 N5 Zn1 131.2(5) . .
O9 N6 Zn2 117.4(3) . .
C32 N6 O9 111.9(5) . .
C32 N6 Zn2 130.7(4) . .
C43 N7 Ag1 169.6(8) . .
C50 N8 Ag1 169.7(5) . 1_556
O2 C1 C2 121.8(5) . .
O2 C1 C6 121.1(5) . .
C2 C1 C6 117.1(5) . .
C1 C2 C7 123.6(5) . .
C3 C2 C1 120.1(5) . .
C3 C2 C7 116.2(5) . .
C2 C3 H3 118.5 . .
C4 C3 C2 123.1(5) . .
C4 C3 H3 118.5 . .
C3 C4 C5 116.3(5) . .
C3 C4 C9 122.7(6) . .
C5 C4 C9 121.0(6) . .
C4 C5 H5 118.2 . .
C4 C5 C6 123.5(6) . .
C6 C5 H5 118.2 . .
C1 C6 C8 123.2(5) . .
C5 C6 C1 120.0(5) . .
C5 C6 C8 116.8(5) . .
N1 C7 C2 125.5(5) . .
N1 C7 H7 117.2 . .
C2 C7 H7 117.2 . .
N2 C8 C6 125.9(5) . .
N2 C8 H8 117.1 . .
C6 C8 H8 117.0 . .
C4 C9 C10 111.8(6) . .
C4 C9 C11 107.7(7) . .
C11 C9 C10 107.6(9) . .
C12 C9 C4 109.1(6) . .
C12 C9 C10 107.7(8) . .
C12 C9 C11 112.9(9) . .
C9 C10 H10A 109.4 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.4 . .
C9 C11 H11B 109.4 . .
C9 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O5 C13 C14 121.6(5) . .
O5 C13 C18 121.0(5) . .
C18 C13 C14 117.3(5) . .
C13 C14 C19 124.3(5) . .
C15 C14 C13 119.4(5) . .
C15 C14 C19 116.3(6) . .
C14 C15 H15 118.2 . .
C16 C15 C14 123.6(6) . .
C16 C15 H15 118.2 . .
C15 C16 C17 116.5(6) . .
C15 C16 C21 123.2(6) . .
C17 C16 C21 120.3(6) . .
C16 C17 H17 118.5 . .
C16 C17 C18 123.0(6) . .
C18 C17 H17 118.5 . .
C13 C18 C17 120.0(6) . .
C13 C18 C20 124.3(5) . .
C17 C18 C20 115.6(5) . .
N3 C19 C14 125.2(6) . .
N3 C19 H19 117.4 . .
C14 C19 H19 117.4 . .
N4 C20 C18 125.7(5) . .
N4 C20 H20 117.1 . .
C18 C20 H20 117.1 . .
C22 C21 C16 113.3(7) . .
C23 C21 C16 109.4(6) . .
C23 C21 C22 105.9(8) . .
C24 C21 C16 110.2(6) . .
C24 C21 C22 106.5(8) . .
C24 C21 C23 111.6(8) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O8 C25 C26 121.2(5) . .
O8 C25 C30 121.2(5) . .
C26 C25 C30 117.5(5) . .
C25 C26 C31 123.9(5) . .
C27 C26 C25 119.7(6) . .
C27 C26 C31 116.4(6) . .
C26 C27 H27 118.4 . .
C28 C27 C26 123.2(6) . .
C28 C27 H27 118.4 . .
C27 C28 C29 117.0(5) . .
C27 C28 C33 121.2(6) . .
C29 C28 C33 121.6(7) . .
C28 C29 H29 118.5 . .
C28 C29 C30 123.0(6) . .
C30 C29 H29 118.5 . .
C25 C30 C32 123.7(5) . .
C29 C30 C25 119.6(6) . .
C29 C30 C32 116.6(6) . .
N5 C31 C26 126.0(6) . .
N5 C31 H31 117.0 . .
C26 C31 H31 117.0 . .
N6 C32 C30 125.7(5) . .
N6 C32 H32 117.2 . .
C30 C32 H32 117.1 . .
C28 C33 C34 106.5(9) . .
C28 C33 C35 106.1(10) . .
C28 C33 C35A 106.7(8) . .
C36 C33 C28 113.6(11) . .
C36 C33 C35 104.7(15) . .
C34A C33 C28 118.1(12) . .
C34A C33 C35 105.7(12) . .
C34A C33 C36 107.4(15) . .
C35A C33 C34 104.1(9) . .
C36A C33 C28 114.7(8) . .
C36A C33 C34 111.5(10) . .
C36A C33 C35A 112.7(11) . .
C33 C34 H34A 109.4 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.4 . .
C33 C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.6 . .
C33 C36 H36B 109.4 . .
C33 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 B1 121.8(6) . .
C42 C37 C38 116.8(6) . .
C42 C37 B1 121.4(6) . .
C37 C38 H38 118.8 . .
C39 C38 C37 122.3(7) . .
C39 C38 H38 118.9 . .
C38 C39 H39 120.7 . .
C38 C39 C40 118.6(8) . .
C40 C39 H39 120.7 . .
C39 C40 C43 119.8(8) . .
C41 C40 C39 120.6(7) . .
C41 C40 C43 119.6(7) . .
C40 C41 H41 120.6 . .
C40 C41 C42 118.8(7) . .
C42 C41 H41 120.6 . .
C37 C42 C41 122.9(8) . .
C37 C42 H42 118.5 . .
C41 C42 H42 118.5 . .
N7 C43 C40 176.5(10) . .
C45 C44 C49 116.5(6) . .
C45 C44 B2 120.1(5) . .
C49 C44 B2 123.3(6) . .
C44 C45 H45 118.6 . .
C46 C45 C44 122.9(6) . .
C46 C45 H45 118.5 . .
C45 C46 H46 120.5 . .
C45 C46 C47 119.0(6) . .
C47 C46 H46 120.5 . .
C46 C47 C50 116.8(6) . .
C48 C47 C46 120.2(6) . .
C48 C47 C50 123.0(6) . .
C47 C48 H48 120.4 . .
C49 C48 C47 119.3(6) . .
C49 C48 H48 120.4 . .
C44 C49 H49 119.0 . .
C48 C49 C44 122.1(6) . .
C48 C49 H49 118.9 . .
N8 C50 C47 174.6(7) . .
O7S C5S H5SA 109.5 . .
O7S C5S H5SB 109.5 . .
O7S C5S H5SC 109.5 . .
H5SA C5S H5SB 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
O1 B1 O4 112.1(5) . .
O1 B1 C37 106.4(5) . .
O4 B1 C37 107.2(6) . .
O7 B1 O1 113.3(6) . .
O7 B1 O4 111.7(6) . .
O7 B1 C37 105.6(5) . .
O3 B2 O6 112.1(5) . .
O3 B2 O9 113.9(5) . .
O3 B2 C44 105.5(5) . .
O6 B2 C44 108.8(5) . .
O9 B2 O6 111.2(6) . .
O9 B2 C44 104.7(5) . .
C1S O1S H1S 109.5 . .
O1S C1S H1SA 109.6 . .
O1S C1S H1SB 109.6 . .
O1S C1S H1SC 109.6 . .
H1SA C1S H1SB 109.4 . .
H1SA C1S H1SC 109.4 . .
H1SB C1S H1SC 109.4 . .
O2SB O3SB N1SB 149(4) 3_668 .
O2SB O3SB N1SB 75(3) 3_668 3_668
N1SB O3SB N1SB 73.7(15) . 3_668
O3SB O2SB N1SB 80(3) 3_668 .
O3SB O2SB N1SB 20(2) 3_668 3_668
N1SB O2SB N1SB 60.0(14) . 3_668
O3SB N1SB O3SB 106.3(15) . 3_668
O3SB N1SB O2SB 10.8(12) . 3_668
O3SB N1SB O2SB 130.7(18) . .
O3SB N1SB O2SB 95.5(13) 3_668 3_668
O3SB N1SB N1SB 62.2(16) . 3_668
O3SB N1SB N1SB 44.0(12) 3_668 3_668
O3SB N1SB C0AA 123.5(17) 3_668 .
O3SB N1SB C0AA 130.0(17) . .
O2SB N1SB O3SB 24.5(8) . 3_668
O2SB N1SB O2SB 120.0(14) . 3_668
O2SB N1SB N1SB 68.5(15) . 3_668
O2SB N1SB C0AA 99.0(16) . .
O2SB N1SB C0AA 140.8(15) 3_668 .
N1SB N1SB O2SB 51.5(15) 3_668 3_668
N1SB N1SB C0AA 167(2) 3_668 .
O2SA N1SA C0AA 120.9(16) . .
O3SA N1SA O2SA 121(2) . .
O3SA N1SA C0AA 118.3(18) . .
H3SA C3S H3SB 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
N2S C3S H3SA 109.6 . .
N2S C3S H3SB 109.4 . .
N2S C3S H3SC 109.4 . .
C4S O6S H6S 109.7 . .
O6S C4S H4SA 109.0 . .
O6S C4S H4SB 109.0 . .
O6S C4S H4SC 109.0 . .
H4SA C4S H4SB 109.0 . .
H4SA C4S H4SC 109.0 . .
H4SB C4S H4SC 110.0 . .
O2 Zn2 N4 133.50(17) . .
O2 Zn2 N6 138.96(17) . .
O2 Zn2 Zn1 45.03(10) . .
O5 Zn2 O2 76.55(15) . .
O5 Zn2 N4 82.36(17) . .
O5 Zn2 N6 131.74(17) . .
O5 Zn2 Zn1 45.57(10) . .
O8 Zn2 O2 76.67(14) . .
O8 Zn2 O5 76.27(15) . .
O8 Zn2 N4 137.02(19) . .
O8 Zn2 N6 82.40(17) . .
O8 Zn2 Zn1 46.31(11) . .
N2 Zn2 O2 82.40(16) . .
N2 Zn2 O5 138.08(17) . .
N2 Zn2 O8 133.07(17) . .
N2 Zn2 N4 86.7(2) . .
N2 Zn2 N6 86.91(18) . .
N2 Zn2 Zn1 127.38(13) . .
N4 Zn2 Zn1 127.84(14) . .
N6 Zn2 N4 84.85(18) . .
N6 Zn2 Zn1 128.62(13) . .
N7 Ag1 O1 112.47(18) . 3_567
N7 Ag1 N8 154.1(2) . 1_554
N8 Ag1 O1 92.74(17) 1_554 3_567
O2 Zn1 O5 78.02(15) . .
O2 Zn1 O8 77.24(14) . .
O2 Zn1 N1 82.94(16) . .
O2 Zn1 N3 128.23(17) . .
O2 Zn1 N5 143.5(2) . .
O2 Zn1 Zn2 46.26(10) . .
O5 Zn1 O8 76.40(15) . .
O5 Zn1 N1 143.35(18) . .
O5 Zn1 N3 82.73(17) . .
O5 Zn1 N5 125.8(2) . .
O5 Zn1 Zn2 46.23(11) . .
O8 Zn1 Zn2 45.82(10) . .
N1 Zn1 O8 129.22(17) . .
N1 Zn1 N3 84.97(18) . .
N1 Zn1 Zn2 128.73(13) . .
N3 Zn1 O8 142.61(17) . .
N3 Zn1 Zn2 128.28(14) . .
N5 Zn1 O8 82.20(18) . .
N5 Zn1 N1 87.2(2) . .
N5 Zn1 N3 85.5(2) . .
N5 Zn1 Zn2 127.34(16) . .
N1SB C0AA H0AA 109.5 . .
N1SB C0AA H0AB 109.5 . .
N1SB C0AA H0AC 109.4 . .
N1SA C0AA H0AD 109.5 . .
N1SA C0AA H0AE 109.4 . .
N1SA C0AA H0AF 109.5 . .
H0AA C0AA H0AB 109.5 . .
H0AA C0AA H0AC 109.5 . .
H0AB C0AA H0AC 109.5 . .
H0AD C0AA H0AE 109.5 . .
H0AD C0AA H0AF 109.5 . .
H0AE C0AA H0AF 109.5 . .
O4S N2S C3S 126.8(19) . .
O4S N2S O5S 126(2) . .
O5S N2S C3S 105.3(18) . .
C33 C34A H34D 109.5 . .
C33 C34A H34E 109.4 . .
C33 C34A H34F 109.5 . .
H34D C34A H34E 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
C33 C35A H35D 109.5 . .
C33 C35A H35E 109.4 . .
C33 C35A H35F 109.5 . .
H35D C35A H35E 109.5 . .
H35D C35A H35F 109.5 . .
H35E C35A H35F 109.5 . .
C33 C36A H36D 109.5 . .
C33 C36A H36E 109.5 . .
C33 C36A H36F 109.4 . .
H36D C36A H36E 109.5 . .
H36D C36A H36F 109.5 . .
H36E C36A H36F 109.5 . .
C6S O8S H8S 110.4 . .
O8S C6S H6SA 109.4 . .
O8S C6S H6SB 109.2 . .
O8S C6S H6SC 109.7 . .
H6SA C6S H6SB 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 N1 1.414(6) .
O1 B1 1.467(8) .
O1 Ag1 2.586(4) 3_567
O2 C1 1.306(6) .
O2 Zn2 2.116(3) .
O2 Zn1 2.072(4) .
O3 N2 1.398(6) .
O3 B2 1.464(8) .
O4 N3 1.413(6) .
O4 B1 1.477(9) .
O5 C13 1.311(6) .
O5 Zn2 2.115(4) .
O5 Zn1 2.092(4) .
O6 N4 1.393(6) .
O6 B2 1.479(8) .
O7 N5 1.407(7) .
O7 B1 1.467(9) .
O8 C25 1.307(6) .
O8 Zn2 2.102(4) .
O8 Zn1 2.119(4) .
O9 N6 1.398(6) .
O9 B2 1.475(7) .
O7S H7S 0.8400 .
O7S C5S 1.475(10) .
N1 C7 1.286(7) .
N1 Zn1 2.111(5) .
N2 C8 1.289(7) .
N2 Zn2 2.072(5) .
N3 C19 1.293(8) .
N3 Zn1 2.114(5) .
N4 C20 1.278(8) .
N4 Zn2 2.129(5) .
N5 C31 1.284(8) .
N5 Zn1 2.095(5) .
N6 C32 1.271(7) .
N6 Zn2 2.119(5) .
N7 C43 1.132(9) .
N7 Ag1 2.132(6) .
N8 C50 1.132(8) .
N8 Ag1 2.158(6) 1_556
C1 C2 1.412(7) .
C1 C6 1.420(8) .
C2 C3 1.411(8) .
C2 C7 1.445(8) .
C3 H3 0.9500 .
C3 C4 1.373(9) .
C4 C5 1.390(8) .
C4 C9 1.534(8) .
C5 H5 0.9500 .
C5 C6 1.391(8) .
C6 C8 1.449(8) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.543(11) .
C9 C11 1.536(14) .
C9 C12 1.510(11) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.415(8) .
C13 C18 1.412(8) .
C14 C15 1.415(8) .
C14 C19 1.442(8) .
C15 H15 0.9500 .
C15 C16 1.369(9) .
C16 C17 1.378(9) .
C16 C21 1.543(8) .
C17 H17 0.9500 .
C17 C18 1.412(8) .
C18 C20 1.454(9) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.527(12) .
C21 C23 1.515(12) .
C21 C24 1.504(12) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.414(8) .
C25 C30 1.416(8) .
C26 C27 1.404(8) .
C26 C31 1.439(9) .
C27 H27 0.9500 .
C27 C28 1.372(10) .
C28 C29 1.377(9) .
C28 C33 1.544(8) .
C29 H29 0.9500 .
C29 C30 1.406(7) .
C30 C32 1.457(9) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.626(19) .
C33 C35 1.69(2) .
C33 C36 1.42(2) .
C33 C34A 1.41(2) .
C33 C35A 1.548(16) .
C33 C36A 1.527(18) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.397(10) .
C37 C42 1.378(10) .
C37 B1 1.617(9) .
C38 H38 0.9500 .
C38 C39 1.377(10) .
C39 H39 0.9500 .
C39 C40 1.401(11) .
C40 C41 1.377(12) .
C40 C43 1.445(9) .
C41 H41 0.9500 .
C41 C42 1.381(10) .
C42 H42 0.9500 .
C44 C45 1.394(9) .
C44 C49 1.412(8) .
C44 B2 1.606(9) .
C45 H45 0.9500 .
C45 C46 1.375(9) .
C46 H46 0.9500 .
C46 C47 1.402(9) .
C47 C48 1.392(9) .
C47 C50 1.426(9) .
C48 H48 0.9500 .
C48 C49 1.382(8) .
C49 H49 0.9500 .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
O1S H1S 0.8400 .
O1S C1S 1.376(15) .
C1S H1SA 0.9809 .
C1S H1SB 0.9809 .
C1S H1SC 0.9809 .
O3SB O2SB 0.613(19) 3_668
O3SB N1SB 1.46(2) 3_668
O3SB N1SB 1.15(3) .
O2SB O3SB 0.613(19) 3_668
O2SB N1SB 1.70(3) 3_668
O2SB N1SB 1.43(3) .
N1SB O3SB 1.46(2) 3_668
N1SB O2SB 1.70(3) 3_668
N1SB N1SB 1.58(3) 3_668
N1SB C0AA 1.834(17) .
O2SA N1SA 1.23(2) .
N1SA O3SA 1.19(3) .
N1SA C0AA 1.867(18) .
O4S N2S 1.15(2) .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
C3S N2S 1.43(2) .
O5S N2S 1.37(2) .
O6S H6S 0.8401 .
O6S C4S 1.468(18) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
Zn2 Zn1 2.9282(10) .
Ag1 O1 2.586(4) 3_567
Ag1 N8 2.158(6) 1_554
C0AA H0AA 0.9800 .
C0AA H0AB 0.9800 .
C0AA H0AC 0.9800 .
C0AA H0AD 0.9800 .
C0AA H0AE 0.9800 .
C0AA H0AF 0.9800 .
C34A H34D 0.9800 .
C34A H34E 0.9800 .
C34A H34F 0.9800 .
C35A H35D 0.9800 .
C35A H35E 0.9800 .
C35A H35F 0.9800 .
C36A H36D 0.9800 .
C36A H36E 0.9800 .
C36A H36F 0.9800 .
O8S H8S 0.8490 .
O8S C6S 1.473(5) .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
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_4
O1 N1 C7 C2 173.8(5) . .
O2 C1 C2 C3 -178.8(5) . .
O2 C1 C2 C7 4.6(8) . .
O2 C1 C6 C5 179.1(5) . .
O2 C1 C6 C8 0.2(8) . .
O3 N2 C8 C6 177.5(5) . .
O4 N3 C19 C14 178.6(5) . .
O5 C13 C14 C15 -177.9(5) . .
O5 C13 C14 C19 1.6(8) . .
O5 C13 C18 C17 177.5(5) . .
O5 C13 C18 C20 -5.4(9) . .
O6 N4 C20 C18 -178.1(6) . .
O7 N5 C31 C26 178.4(6) . .
O8 C25 C26 C27 -179.0(5) . .
O8 C25 C26 C31 3.2(9) . .
O8 C25 C30 C29 178.9(5) . .
O8 C25 C30 C32 -2.4(8) . .
O9 N6 C32 C30 -178.7(5) . .
N1 O1 B1 O4 -55.4(7) . .
N1 O1 B1 O7 72.2(7) . .
N1 O1 B1 C37 -172.2(5) . .
N2 O3 B2 O6 71.5(7) . .
N2 O3 B2 O9 -55.9(7) . .
N2 O3 B2 C44 -170.2(5) . .
N3 O4 B1 O1 72.5(7) . .
N3 O4 B1 O7 -55.9(7) . .
N3 O4 B1 C37 -171.1(5) . .
N4 O6 B2 O3 -57.2(7) . .
N4 O6 B2 O9 71.6(7) . .
N4 O6 B2 C44 -173.5(5) . .
N5 O7 B1 O1 -56.0(8) . .
N5 O7 B1 O4 71.8(8) . .
N5 O7 B1 C37 -172.1(5) . .
N6 O9 B2 O3 67.7(7) . .
N6 O9 B2 O6 -60.1(6) . .
N6 O9 B2 C44 -177.5(5) . .
C1 C2 C3 C4 -1.3(9) . .
C1 C2 C7 N1 2.9(9) . .
C1 C6 C8 N2 -4.9(10) . .
C2 C1 C6 C5 -0.2(8) . .
C2 C1 C6 C8 -179.2(5) . .
C2 C3 C4 C5 1.6(9) . .
C2 C3 C4 C9 -178.3(6) . .
C3 C2 C7 N1 -173.8(6) . .
C3 C4 C5 C6 -1.2(10) . .
C3 C4 C9 C10 -5.5(11) . .
C3 C4 C9 C11 112.6(9) . .
C3 C4 C9 C12 -124.5(8) . .
C4 C5 C6 C1 0.6(9) . .
C4 C5 C6 C8 179.6(6) . .
C5 C4 C9 C10 174.7(8) . .
C5 C4 C9 C11 -67.3(10) . .
C5 C4 C9 C12 55.6(10) . .
C5 C6 C8 N2 176.1(6) . .
C6 C1 C2 C3 0.6(8) . .
C6 C1 C2 C7 -176.0(5) . .
C7 C2 C3 C4 175.5(6) . .
C9 C4 C5 C6 178.6(6) . .
C13 C14 C15 C16 0.0(9) . .
C13 C14 C19 N3 1.0(9) . .
C13 C18 C20 N4 -6.4(10) . .
C14 C13 C18 C17 -1.1(8) . .
C14 C13 C18 C20 176.0(5) . .
C14 C15 C16 C17 -0.4(9) . .
C14 C15 C16 C21 179.8(6) . .
C15 C14 C19 N3 -179.5(6) . .
C15 C16 C17 C18 -0.1(9) . .
C15 C16 C21 C22 -3.9(11) . .
C15 C16 C21 C23 114.0(9) . .
C15 C16 C21 C24 -123.0(9) . .
C16 C17 C18 C13 0.8(9) . .
C16 C17 C18 C20 -176.5(6) . .
C17 C16 C21 C22 176.3(7) . .
C17 C16 C21 C23 -65.8(10) . .
C17 C16 C21 C24 57.2(10) . .
C17 C18 C20 N4 170.8(6) . .
C18 C13 C14 C15 0.7(8) . .
C18 C13 C14 C19 -179.7(5) . .
C19 C14 C15 C16 -179.5(6) . .
C21 C16 C17 C18 179.7(6) . .
C25 C26 C27 C28 -0.6(9) . .
C25 C26 C31 N5 0.3(11) . .
C25 C30 C32 N6 -7.1(9) . .
C26 C25 C30 C29 -1.1(8) . .
C26 C25 C30 C32 177.5(5) . .
C26 C27 C28 C29 0.1(9) . .
C26 C27 C28 C33 -175.2(6) . .
C27 C26 C31 N5 -177.5(7) . .
C27 C28 C29 C30 -0.2(9) . .
C27 C28 C33 C34 -49.7(10) . .
C27 C28 C33 C35 99.0(11) . .
C27 C28 C33 C36 -146.4(13) . .
C27 C28 C33 C34A -19.2(14) . .
C27 C28 C33 C35A 61.0(11) . .
C27 C28 C33 C36A -173.6(9) . .
C28 C29 C30 C25 0.7(9) . .
C28 C29 C30 C32 -178.0(6) . .
C29 C28 C33 C34 135.2(9) . .
C29 C28 C33 C35 -76.0(11) . .
C29 C28 C33 C36 38.5(15) . .
C29 C28 C33 C34A 165.7(12) . .
C29 C28 C33 C35A -114.1(9) . .
C29 C28 C33 C36A 11.4(12) . .
C29 C30 C32 N6 171.6(6) . .
C30 C25 C26 C27 1.1(8) . .
C30 C25 C26 C31 -176.7(6) . .
C31 C26 C27 C28 177.4(6) . .
C33 C28 C29 C30 175.1(6) . .
C37 C38 C39 C40 -0.9(12) . .
C38 C37 C42 C41 -1.0(12) . .
C38 C37 B1 O1 37.9(9) . .
C38 C37 B1 O4 -82.2(8) . .
C38 C37 B1 O7 158.5(7) . .
C38 C39 C40 C41 0.7(12) . .
C38 C39 C40 C43 179.1(7) . .
C39 C40 C41 C42 -0.7(12) . .
C40 C41 C42 C37 0.9(13) . .
C42 C37 C38 C39 1.0(11) . .
C42 C37 B1 O1 -141.8(7) . .
C42 C37 B1 O4 98.1(8) . .
C42 C37 B1 O7 -21.1(9) . .
C43 C40 C41 C42 -179.1(7) . .
C44 C45 C46 C47 -0.2(10) . .
C45 C44 C49 C48 0.2(9) . .
C45 C44 B2 O3 28.7(7) . .
C45 C44 B2 O6 149.2(6) . .
C45 C44 B2 O9 -91.8(7) . .
C45 C46 C47 C48 0.4(10) . .
C45 C46 C47 C50 -177.7(6) . .
C46 C47 C48 C49 -0.3(10) . .
C47 C48 C49 C44 0.0(10) . .
C49 C44 C45 C46 -0.1(10) . .
C49 C44 B2 O3 -154.1(6) . .
C49 C44 B2 O6 -33.6(8) . .
C49 C44 B2 O9 85.5(7) . .
C50 C47 C48 C49 177.7(6) . .
B1 O1 N1 C7 167.8(5) . .
B1 O1 N1 Zn1 -14.7(6) . .
B1 O4 N3 C19 174.2(5) . .
B1 O4 N3 Zn1 -12.6(6) . .
B1 O7 N5 C31 174.5(6) . .
B1 O7 N5 Zn1 -11.9(8) . .
B1 C37 C38 C39 -178.7(7) . .
B1 C37 C42 C41 178.6(7) . .
B2 O3 N2 C8 168.2(5) . .
B2 O3 N2 Zn2 -11.3(6) . .
B2 O6 N4 C20 171.2(6) . .
B2 O6 N4 Zn2 -9.3(7) . .
B2 O9 N6 C32 169.6(5) . .
B2 O9 N6 Zn2 -9.1(6) . .
B2 C44 C45 C46 177.4(6) . .
B2 C44 C49 C48 -177.2(6) . .
O3SB O2SB N1SB O3SB 2(4) 3_668 .
O3SB O2SB N1SB O2SB 1(2) 3_668 3_668
O3SB O2SB N1SB N1SB 1(2) 3_668 3_668
O3SB O2SB N1SB C0AA 178(3) 3_668 .
O3SB N1SB C0AA N1SA 122(3) . .
O3SB N1SB C0AA N1SA -52(3) 3_668 .
O2SB O3SB N1SB O3SB -4(6) 3_668 3_668
O2SB O3SB N1SB O2SB -5(8) 3_668 .
O2SB O3SB N1SB N1SB -4(6) 3_668 3_668
O2SB O3SB N1SB C0AA -179(6) 3_668 .
O2SB N1SB C0AA N1SA 121(3) 3_668 .
O2SB N1SB C0AA N1SA -53(3) . .
N1SB O3SB N1SB O3SB 0.002(4) 3_668 3_668
N1SB O3SB N1SB O2SB 4(6) 3_668 3_668
N1SB O3SB N1SB O2SB -1.0(18) 3_668 .
N1SB O3SB N1SB C0AA -175(2) 3_668 .
N1SB O2SB N1SB O3SB 1.0(17) 3_668 .
N1SB O2SB N1SB O3SB -1(3) 3_668 3_668
N1SB O2SB N1SB O2SB -0.003(4) 3_668 3_668
N1SB O2SB N1SB C0AA 176.3(17) 3_668 .
N1SB N1SB C0AA N1SA -38(9) 3_668 .
O2SA N1SA C0AA N1SB 127(2) . .
O3SA N1SA C0AA N1SB -54(3) . .
Zn2 O2 C1 C2 -168.1(4) . .
Zn2 O2 C1 C6 12.6(7) . .
Zn2 O5 C13 C14 -159.6(4) . .
Zn2 O5 C13 C18 21.8(8) . .
Zn2 O8 C25 C26 -160.2(4) . .
Zn2 O8 C25 C30 19.7(8) . .
Zn2 N2 C8 C6 -3.0(9) . .
Zn2 N4 C20 C18 2.4(10) . .
Zn2 N6 C32 C30 -0.2(9) . .
Ag1 O1 N1 C7 -64.1(5) 3_567 .
Ag1 O1 N1 Zn1 113.4(3) 3_567 .
Ag1 O1 B1 O4 176.1(4) 3_567 .
Ag1 O1 B1 O7 -56.3(6) 3_567 .
Ag1 O1 B1 C37 59.3(6) 3_567 .
Zn1 O2 C1 C2 -12.4(8) . .
Zn1 O2 C1 C6 168.3(4) . .
Zn1 O5 C13 C14 -12.5(8) . .
Zn1 O5 C13 C18 169.0(4) . .
Zn1 O8 C25 C26 -13.6(8) . .
Zn1 O8 C25 C30 166.4(4) . .
Zn1 N1 C7 C2 -3.2(9) . .
Zn1 N3 C19 C14 6.6(9) . .
Zn1 N5 C31 C26 5.9(11) . .
