#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:41:14 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/06/7040613.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_7040613
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
'C51 H51 Ag B2 Co2 N8 O10, 1.25(C H4 O), 1.5(C H3 N O2)'
_chemical_formula_sum            'C53.75 H60.5 Ag B2 Co2 N9.5 O14.25'
_chemical_formula_weight         1314.96
_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             2016-03-17
_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                 97.324(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3035(11)
_cell_length_b                   19.295(4)
_cell_length_c                   27.164(3)
_cell_measurement_reflns_used    2135
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      3.15
_cell_volume                     6396.0(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)''
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            106504
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         3.099
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0628 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.8592.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       needle
_exptl_crystal_F_000             2698
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.108
_refine_diff_density_min         -2.109
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         18526
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+33.2804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14988
_reflns_number_total             18526
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02758j2.cif
_cod_data_source_block           11
_cod_depositor_comments
;Adding full bibliography for 7040612--7040615.cif.

 Adding full bibliography for 7040612--7040615.cif.
;
_cod_original_cell_volume        6395.9(15)
_cod_original_formula_sum        'C53.75 H60.50 Ag B2 Co2 N9.50 O14.25'
_cod_database_code               7040613
_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
 O10-H10
 0.87 with sigma of 0.01
 O7S-C5S
 1.47 with sigma of 0.02
 O6S-C4S
 1.47 with sigma of 0.02
 C51-H10
 1.924044 with sigma of 0.02
 Ag1-H10
 3.227168 with sigma of 0.02
 O5S-N2S \\sim O4S-N2S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1S) \\sim Ueq, Uanis(C1S) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.004
Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.008
Uanis(O4S) \\sim Ueq, Uanis(N2S) \\sim Ueq, Uanis(O5S) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(O7S) = Uanis(C5S) = Uanis(O6S) = Uanis(C4S)
Uanis(O3SB) = Uanis(O2SB)
4. Others
 Fixed Sof: O1S(0.5) H1S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) H2SA(0.5)
 H2SB(0.5) H2SC(0.5) H2SD(0.5) H2SE(0.5) H2SF(0.5) O3SB(0.5) O2SB(0.5)
 N1SB(0.5) O2SA(0.5) N1SA(0.5) O3SA(0.5) O4S(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5)
 H3SC(0.5) N2S(0.5) O5S(0.5) O6S(0.5) H6S(0.5) C5S(0.25) H5SA(0.25) H5SB(0.25)
 H5SC(0.25) O7S(0.25) H7S(0.25) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5)
5.a Riding coordinates:
 O7S(H7S)
5.b Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC), C2S(H2SD,H2SE,H2SF)
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), C51(H51A,H51B,H51C), C1S(H1SA,H1SB,H1SC),
 C3S(H3SA,H3SB,H3SC), C5S(H5SA,H5SB,H5SC), C4S(H4SA,H4SB,H4SC)
5.e Idealised tetrahedral OH refined as rotating group:
 O1S(H1S), O6S(H6S)
;
_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
Ag1 Ag -0.00609(3) 0.57701(2) 1.83733(2) 0.04083(9) Uani 1 1 d D . . . .
Co1 Co -0.06375(3) 0.60891(2) 1.28066(2) 0.01907(9) Uani 1 1 d . . . . .
Co2 Co -0.05871(3) 0.61950(2) 1.38935(2) 0.01812(9) Uani 1 1 d . . . . .
O1 O -0.1048(2) 0.52987(13) 1.18381(9) 0.0299(5) Uani 1 1 d . . . . .
O2 O -0.13819(18) 0.55474(11) 1.33351(8) 0.0198(4) Uani 1 1 d . . . . .
O3 O -0.1356(2) 0.57702(15) 1.48519(9) 0.0333(6) Uani 1 1 d . . . . .
O4 O -0.1428(2) 0.65523(13) 1.17550(9) 0.0288(5) Uani 1 1 d . . . . .
O5 O -0.10199(19) 0.68711(12) 1.32884(9) 0.0230(5) Uani 1 1 d . . . . .
O6 O -0.0877(3) 0.70064(15) 1.48268(9) 0.0389(7) Uani 1 1 d . . . . .
O7 O 0.0479(2) 0.61398(17) 1.18832(10) 0.0375(6) Uani 1 1 d . . . . .
O8 O 0.05998(17) 0.60174(12) 1.34183(9) 0.0215(4) Uani 1 1 d . . . . .
O9 O 0.0586(2) 0.61314(14) 1.49420(9) 0.0286(5) Uani 1 1 d . . . . .
O10 O 0.1729(5) 0.6420(3) 1.8548(2) 0.0882(15) Uani 1 1 d D . . . .
H10 H 0.237(3) 0.6330(19) 1.872(3) 0.132 Uiso 1 1 d DR . . . .
N1 N -0.1275(2) 0.52909(14) 1.23375(10) 0.0232(5) Uani 1 1 d . . . . .
N2 N -0.1387(2) 0.55678(15) 1.43542(10) 0.0234(5) Uani 1 1 d . . . . .
N3 N -0.1409(2) 0.67512(15) 1.22567(10) 0.0237(5) Uani 1 1 d . . . . .
N4 N -0.1071(2) 0.70401(15) 1.43075(10) 0.0254(6) Uani 1 1 d . . . . .
N5 N 0.0693(3) 0.61160(17) 1.24021(11) 0.0281(6) Uani 1 1 d . . . . .
N6 N 0.0775(2) 0.61452(14) 1.44455(10) 0.0222(5) Uani 1 1 d . . . . .
N7 N -0.0469(4) 0.5673(2) 0.91185(13) 0.0443(9) Uani 1 1 d . . . . .
N8 N -0.0258(3) 0.61342(19) 1.76110(12) 0.0372(8) Uani 1 1 d . . . . .
C1 C -0.1877(2) 0.49495(16) 1.33383(12) 0.0195(6) Uani 1 1 d . . . . .
C2 C -0.2169(3) 0.45597(17) 1.28968(12) 0.0216(6) Uani 1 1 d . . . . .
C3 C -0.2720(3) 0.39193(18) 1.29109(13) 0.0277(7) Uani 1 1 d . . . . .
H3 H -0.2912 0.3674 1.2609 0.033 Uiso 1 1 calc R . . . .
C4 C -0.2991(3) 0.36337(19) 1.33480(14) 0.0300(7) Uani 1 1 d . . . . .
C5 C -0.2704(3) 0.40217(19) 1.37820(13) 0.0289(7) Uani 1 1 d . . . . .
H5 H -0.2886 0.3842 1.4087 0.035 Uiso 1 1 calc R . . . .
C6 C -0.2164(3) 0.46614(17) 1.37886(12) 0.0229(6) Uani 1 1 d . . . . .
C7 C -0.1861(3) 0.47628(17) 1.24176(12) 0.0236(6) Uani 1 1 d . . . . .
H7 H -0.2116 0.4480 1.2140 0.028 Uiso 1 1 calc R . . . .
C8 C -0.1931(3) 0.50040(19) 1.42679(12) 0.0259(7) Uani 1 1 d . . . . .
H8 H -0.2206 0.4791 1.4542 0.031 Uiso 1 1 calc R . . . .
C9 C -0.3556(4) 0.2925(2) 1.33701(17) 0.0409(10) Uani 1 1 d . . . . .
C10 C -0.3929(5) 0.2633(3) 1.2852(2) 0.0610(16) Uani 1 1 d . . . . .
H10A H -0.4314 0.2193 1.2882 0.091 Uiso 1 1 calc GR . . . .
H10B H -0.3288 0.2554 1.2679 0.091 Uiso 1 1 calc GR . . . .
H10C H -0.4422 0.2964 1.2663 0.091 Uiso 1 1 calc GR . . . .
C11 C -0.2739(6) 0.2415(3) 1.3646(3) 0.0684(17) Uani 1 1 d . . . . .
H11A H -0.3101 0.1968 1.3681 0.103 Uiso 1 1 calc GR . . . .
H11B H -0.2475 0.2600 1.3976 0.103 Uiso 1 1 calc GR . . . .
H11C H -0.2117 0.2350 1.3458 0.103 Uiso 1 1 calc GR . . . .
C12 C -0.4568(5) 0.2995(3) 1.3638(2) 0.0606(15) Uani 1 1 d . . . . .
H12A H -0.4933 0.2545 1.3644 0.091 Uiso 1 1 calc GR . . . .
H12B H -0.5073 0.3332 1.3463 0.091 Uiso 1 1 calc GR . . . .
H12C H -0.4346 0.3154 1.3979 0.091 Uiso 1 1 calc GR . . . .
C13 C -0.1642(2) 0.74231(16) 1.32307(12) 0.0206(6) Uani 1 1 d . . . . .
C14 C -0.2105(3) 0.76630(17) 1.27551(13) 0.0228(6) Uani 1 1 d . . . . .
C15 C -0.2746(3) 0.82721(18) 1.27090(14) 0.0263(7) Uani 1 1 d . . . . .
H15 H -0.3047 0.8419 1.2386 0.032 Uiso 1 1 calc R . . . .
C16 C -0.2956(3) 0.86656(18) 1.31128(15) 0.0292(7) Uani 1 1 d . . . . .
C17 C -0.2502(3) 0.84257(18) 1.35791(14) 0.0276(7) Uani 1 1 d . . . . .
H17 H -0.2627 0.8686 1.3864 0.033 Uiso 1 1 calc R . . . .
C18 C -0.1869(3) 0.78190(16) 1.36486(13) 0.0224(6) Uani 1 1 d . . . . .
C19 C -0.1945(3) 0.73179(18) 1.22937(13) 0.0255(6) Uani 1 1 d . . . . .
H19 H -0.2265 0.7529 1.1994 0.031 Uiso 1 1 calc R . . . .
C20 C -0.1521(3) 0.76175(18) 1.41619(13) 0.0260(7) Uani 1 1 d . . . . .
H20 H -0.1637 0.7944 1.4412 0.031 Uiso 1 1 calc R . . . .
C21 C -0.3656(4) 0.9329(2) 1.30704(18) 0.0402(9) Uani 1 1 d . . . . .
C22 C -0.4016(5) 0.9540(3) 1.2526(2) 0.0642(16) Uani 1 1 d . . . . .
H22A H -0.4466 0.9171 1.2357 0.096 Uiso 1 1 calc GR . . . .
H22B H -0.3367 0.9615 1.2358 0.096 Uiso 1 1 calc GR . . . .
H22C H -0.4445 0.9969 1.2518 0.096 Uiso 1 1 calc GR . . . .
C23 C -0.4696(4) 0.9207(3) 1.3318(2) 0.0600(14) Uani 1 1 d . . . . .
H23A H -0.5131 0.8836 1.3143 0.090 Uiso 1 1 calc GR . . . .
H23B H -0.5130 0.9634 1.3303 0.090 Uiso 1 1 calc GR . . . .
H23C H -0.4489 0.9074 1.3666 0.090 Uiso 1 1 calc GR . . . .
C24 C -0.2981(5) 0.9938(2) 1.3325(3) 0.0610(15) Uani 1 1 d . . . . .
H24A H -0.2761 0.9826 1.3675 0.092 Uiso 1 1 calc GR . . . .
H24B H -0.3429 1.0359 1.3300 0.092 Uiso 1 1 calc GR . . . .
H24C H -0.2327 1.0012 1.3161 0.092 Uiso 1 1 calc GR . . . .
C25 C 0.1668(2) 0.61003(16) 1.34736(13) 0.0207(6) Uani 1 1 d . . . . .
C26 C 0.2250(3) 0.61538(17) 1.30542(13) 0.0235(6) Uani 1 1 d . . . . .
C27 C 0.3394(3) 0.62399(18) 1.31253(14) 0.0273(7) Uani 1 1 d . . . . .
H27 H 0.3767 0.6271 1.2841 0.033 Uiso 1 1 calc R . . . .
C28 C 0.4006(3) 0.62820(18) 1.35904(15) 0.0284(7) Uani 1 1 d . . . . .
C29 C 0.3434(3) 0.62257(18) 1.39969(14) 0.0273(7) Uani 1 1 d . . . . .
H29 H 0.3831 0.6247 1.4320 0.033 Uiso 1 1 calc R . . . .
C30 C 0.2290(3) 0.61378(17) 1.39501(13) 0.0227(6) Uani 1 1 d . . . . .
C31 C 0.1726(3) 0.61513(19) 1.25469(14) 0.0286(7) Uani 1 1 d . . . . .
H31 H 0.2194 0.6178 1.2295 0.034 Uiso 1 1 calc R . . . .
C32 C 0.1800(3) 0.61214(18) 1.44078(13) 0.0257(7) Uani 1 1 d . . . . .
H32 H 0.2286 0.6090 1.4708 0.031 Uiso 1 1 calc R . . . .
C33 C 0.5234(3) 0.6446(2) 1.36502(19) 0.0421(10) Uani 1 1 d . . . . .
C34 C 0.5806(4) 0.6060(5) 1.3264(3) 0.085(2) Uani 1 1 d . U . . .
H34A H 0.5702 0.5560 1.3300 0.128 Uiso 1 1 calc GR . . . .
H34B H 0.6591 0.6167 1.3314 0.128 Uiso 1 1 calc GR . . . .
H34C H 0.5492 0.6205 1.2930 0.128 Uiso 1 1 calc GR . . . .
C35 C 0.5332(5) 0.7230(4) 1.3536(3) 0.090(2) Uani 1 1 d . U . . .
H35A H 0.6088 0.7338 1.3485 0.135 Uiso 1 1 calc GR . . . .
H35B H 0.5131 0.7502 1.3815 0.135 Uiso 1 1 calc GR . . . .
H35C H 0.4838 0.7346 1.3235 0.135 Uiso 1 1 calc GR . . . .
C36 C 0.5819(4) 0.6286(4) 1.4159(2) 0.0697(18) Uani 1 1 d . . . . .
H36A H 0.5739 0.5792 1.4231 0.105 Uiso 1 1 calc GR . . . .
H36B H 0.5501 0.6563 1.4407 0.105 Uiso 1 1 calc GR . . . .
H36C H 0.6599 0.6399 1.4170 0.105 Uiso 1 1 calc GR . . . .
C37 C -0.0652(3) 0.59132(19) 1.10757(13) 0.0303(7) Uani 1 1 d . . . . .
C38 C -0.1502(4) 0.5591(3) 1.07717(14) 0.0410(10) Uani 1 1 d . . . . .
H38 H -0.2107 0.5414 1.0917 0.049 Uiso 1 1 calc R . . . .
C39 C -0.1491(4) 0.5522(3) 1.02634(15) 0.0451(11) Uani 1 1 d . . . . .
H39 H -0.2076 0.5297 1.0063 0.054 Uiso 1 1 calc R . . . .
C40 C -0.0604(4) 0.5788(2) 1.00532(14) 0.0387(10) Uani 1 1 d . . . . .
C41 C 0.0246(5) 0.6112(2) 1.03431(16) 0.0493(12) Uani 1 1 d . . . . .
H41 H 0.0844 0.6297 1.0196 0.059 Uiso 1 1 calc R . . . .
C42 C 0.0226(4) 0.6168(2) 1.08532(15) 0.0440(11) Uani 1 1 d . . . . .
H42 H 0.0822 0.6384 1.1053 0.053 Uiso 1 1 calc R . . . .
C43 C -0.0548(4) 0.5710(2) 0.95254(15) 0.0418(10) Uani 1 1 d . . . . .
C44 C -0.0513(3) 0.63278(18) 1.56252(12) 0.0247(6) Uani 1 1 d . . . . .
C45 C -0.0665(3) 0.57080(19) 1.58765(14) 0.0305(7) Uani 1 1 d . . . . .
H45 H -0.0812 0.5294 1.5690 0.037 Uiso 1 1 calc R . . . .
C46 C -0.0608(3) 0.56821(19) 1.63878(14) 0.0312(7) Uani 1 1 d . . . . .
H46 H -0.0720 0.5257 1.6550 0.037 Uiso 1 1 calc R . . . .
C47 C -0.0381(3) 0.62908(19) 1.66646(13) 0.0278(7) Uani 1 1 d . . . . .
C48 C -0.0225(3) 0.69191(19) 1.64275(13) 0.0312(8) Uani 1 1 d . . . . .
H48 H -0.0079 0.7332 1.6615 0.037 Uiso 1 1 calc R . . . .
C49 C -0.0289(3) 0.69296(19) 1.59134(13) 0.0310(8) Uani 1 1 d . . . . .
H49 H -0.0177 0.7355 1.5751 0.037 Uiso 1 1 calc R . . . .
C50 C -0.0301(3) 0.62299(19) 1.71950(14) 0.0307(7) Uani 1 1 d . . . . .
C51 C 0.1688(8) 0.7123(3) 1.8389(3) 0.097(3) Uani 1 1 d D . . . .
H51A H 0.2380 0.7353 1.8512 0.146 Uiso 1 1 calc GR . . . .
H51B H 0.1082 0.7360 1.8521 0.146 Uiso 1 1 calc GR . . . .
H51C H 0.1573 0.7141 1.8026 0.146 Uiso 1 1 calc GR . . . .
B1 B -0.0659(4) 0.5979(2) 1.16708(14) 0.0277(8) Uani 1 1 d . . . . .
B2 B -0.0546(3) 0.6310(2) 1.50302(14) 0.0234(7) Uani 1 1 d . . . . .
O1S O -0.3635(5) 0.6421(4) 1.1398(3) 0.0471(15) Uani 0.5 1 d . U P . .
H1S H -0.2977 0.6540 1.1470 0.071 Uiso 0.5 1 calc GR . P . .
C1S C -0.4004(8) 0.6114(5) 1.1812(4) 0.051(2) Uani 0.5 1 d . U P . .
H1SA H -0.4802 0.6061 1.1753 0.076 Uiso 0.5 1 calc GR . P . .
H1SB H -0.3807 0.6408 1.2104 0.076 Uiso 0.5 1 calc GR . P . .
H1SC H -0.3662 0.5657 1.1870 0.076 Uiso 0.5 1 calc GR . P . .
C2S C 0.3537(5) 0.4317(4) 1.4417(3) 0.082(2) Uani 1 1 d . . . . .
H2SA H 0.3888 0.3926 1.4269 0.122 Uiso 0.5 1 calc R . P A 1
H2SB H 0.2965 0.4142 1.4605 0.122 Uiso 0.5 1 calc R . P A 1
H2SC H 0.3209 0.4627 1.4154 0.122 Uiso 0.5 1 calc R . P A 1
H2SD H 0.3540 0.3944 1.4663 0.122 Uiso 0.5 1 calc R . P B 2
H2SE H 0.4270 0.4522 1.4438 0.122 Uiso 0.5 1 calc R . P B 2
H2SF H 0.3008 0.4673 1.4484 0.122 Uiso 0.5 1 calc R . P B 2
O3SB O 0.4241(11) 0.5264(7) 1.5031(4) 0.078(3) Uani 0.5 1 d . . P C 1
O2SB O 0.5422(11) 0.4500(7) 1.4759(4) 0.078(3) Uani 0.5 1 d . . P C 1
N1SB N 0.4466(8) 0.4746(6) 1.4795(4) 0.065(3) Uani 0.5 1 d . . P C 1
O2SA O 0.2941(7) 0.3352(6) 1.3746(4) 0.090(3) Uani 0.5 1 d . . P C 2
N1SA N 0.3157(8) 0.3969(6) 1.3804(4) 0.065(3) Uani 0.5 1 d . . P C 2
O3SA O 0.3113(13) 0.4358(8) 1.3457(5) 0.131(5) Uani 0.5 1 d . . P C 2
O4S O -0.3632(6) 0.8388(5) 1.4760(3) 0.065(2) Uani 0.5 1 d D U P . .
C3S C -0.2879(9) 0.7695(5) 1.5402(4) 0.053(3) Uani 0.5 1 d . . P . .
H3SA H -0.2455 0.7361 1.5232 0.079 Uiso 0.5 1 calc GR . P . .
H3SB H -0.3153 0.7468 1.5684 0.079 Uiso 0.5 1 calc GR . P . .
H3SC H -0.2408 0.8085 1.5521 0.079 Uiso 0.5 1 calc GR . P . .
N2S N -0.3783(8) 0.7941(5) 1.5064(4) 0.065(2) Uani 0.5 1 d D U P . .
O5S O -0.4635(10) 0.7568(7) 1.5113(5) 0.107(4) Uani 0.5 1 d D U P . .
O6S O 0.2301(10) 0.8572(5) 1.4560(3) 0.084(2) Uani 0.5 1 d D . P . .
H6S H 0.2541 0.8863 1.4778 0.125 Uiso 0.5 1 calc GR . P . .
C5S C 0.540(2) 0.9351(15) 1.5576(10) 0.084(2) Uani 0.25 1 d D . P . .
H5SA H 0.5655 0.8989 1.5366 0.125 Uiso 0.25 1 calc GR . P . .
H5SB H 0.5621 0.9236 1.5926 0.125 Uiso 0.25 1 calc GR . P . .
H5SC H 0.5719 0.9797 1.5500 0.125 Uiso 0.25 1 calc GR . P . .
O7S O 0.4188(17) 0.9397(10) 1.5481(6) 0.084(2) Uani 0.25 1 d D . P . .
H7S H 0.3964 0.9351 1.5178 0.125 Uiso 0.25 1 d R . P . .
C4S C 0.2458(14) 0.7860(6) 1.4768(5) 0.084(2) Uani 0.5 1 d D . P . .
H4SA H 0.2937 0.7597 1.4575 0.125 Uiso 0.5 1 calc GR . P . .
H4SB H 0.1747 0.7627 1.4752 0.125 Uiso 0.5 1 calc GR . P . .
H4SC H 0.2795 0.7887 1.5114 0.125 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 0.0033 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1590
-8.00 0.00 0.00 0.0000
0.00 0.00 0.00 0.0000
1.00 0.00 0.00 0.1060
3.00 0.00 0.00 0.0000
-5.00 -1.00 15.00 0.2880
3.00 -1.00 13.00 0.2340
0.00 1.00 -1.00 0.2190
0.00 -1.00 1.00 0.1700
0.00 -1.00 0.00 0.1840
0.00 -1.00 -1.00 0.2130
0.00 15.00 14.00 0.1410
-2.00 -5.00 4.00 0.1820
-1.00 2.00 2.00 0.1460
1.00 13.00 -2.00 0.1930
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
O10 Ag1 O1 88.01(15) . 3_568
N7 Ag1 O1 109.43(11) 1_556 3_568
N7 Ag1 O10 99.73(18) 1_556 .
N7 Ag1 N8 155.96(13) 1_556 .
N8 Ag1 O1 92.54(10) . 3_568
N8 Ag1 O10 90.40(16) . .
O2 Co1 Co2 45.54(6) . .
O2 Co1 O5 77.09(9) . .
O2 Co1 O8 76.15(9) . .
O2 Co1 N1 83.48(10) . .
O2 Co1 N3 126.74(10) . .
O2 Co1 N5 145.12(11) . .
O5 Co1 Co2 45.69(6) . .
O5 Co1 O8 75.62(9) . .
O5 Co1 N3 83.61(10) . .
O8 Co1 Co2 45.25(6) . .
N1 Co1 Co2 128.32(8) . .
N1 Co1 O5 144.89(11) . .
N1 Co1 O8 127.55(10) . .
N1 Co1 N3 85.06(11) . .
N3 Co1 Co2 128.30(8) . .
N3 Co1 O8 144.69(11) . .
N5 Co1 Co2 127.40(9) . .
N5 Co1 O5 124.51(11) . .
N5 Co1 O8 83.13(11) . .
N5 Co1 N1 87.46(12) . .
N5 Co1 N3 85.64(12) . .
O2 Co2 Co1 44.80(6) . .
O2 Co2 O5 76.02(9) . .
O2 Co2 N4 134.87(10) . .
O5 Co2 Co1 45.06(6) . .
O8 Co2 Co1 45.62(6) . .
O8 Co2 O2 75.86(9) . .
O8 Co2 O5 75.42(9) . .
O8 Co2 N4 136.12(11) . .
O8 Co2 N6 82.96(10) . .
N2 Co2 Co1 127.68(8) . .
N2 Co2 O2 82.89(10) . .
N2 Co2 O5 137.47(11) . .
N2 Co2 O8 134.14(10) . .
N2 Co2 N4 86.64(12) . .
N2 Co2 N6 86.52(11) . .
N4 Co2 Co1 127.98(8) . .
N4 Co2 O5 82.94(10) . .
N6 Co2 Co1 128.54(8) . .
N6 Co2 O2 137.77(10) . .
N6 Co2 O5 132.97(10) . .
N6 Co2 N4 84.76(11) . .
N1 O1 Ag1 112.24(17) . 3_568
N1 O1 B1 114.3(3) . .
B1 O1 Ag1 116.0(2) . 3_568
Co1 O2 Co2 89.66(9) . .
C1 O2 Co1 134.1(2) . .
C1 O2 Co2 133.9(2) . .
N2 O3 B2 116.5(3) . .
N3 O4 B1 114.6(3) . .
Co1 O5 Co2 89.25(9) . .
C13 O5 Co1 133.4(2) . .
C13 O5 Co2 132.9(2) . .
N4 O6 B2 114.8(2) . .
N5 O7 B1 115.7(3) . .
Co2 O8 Co1 89.13(8) . .
C25 O8 Co1 133.9(2) . .
C25 O8 Co2 132.4(2) . .
N6 O9 B2 115.2(2) . .
Ag1 O10 H10 134.6(17) . .
C51 O10 Ag1 114.8(5) . .
C51 O10 H10 110.0(16) . .
O1 N1 Co1 118.1(2) . .
C7 N1 Co1 131.2(2) . .
C7 N1 O1 110.7(3) . .
O3 N2 Co2 117.5(2) . .
C8 N2 Co2 131.3(2) . .
C8 N2 O3 111.2(3) . .
O4 N3 Co1 118.1(2) . .
C19 N3 Co1 130.6(2) . .
C19 N3 O4 111.1(3) . .
O6 N4 Co2 118.5(2) . .
C20 N4 Co2 130.3(2) . .
C20 N4 O6 111.2(3) . .
O7 N5 Co1 118.1(2) . .
C31 N5 Co1 130.8(3) . .
C31 N5 O7 111.0(3) . .
O9 N6 Co2 118.27(19) . .
C32 N6 Co2 130.4(2) . .
C32 N6 O9 111.3(3) . .
C43 N7 Ag1 167.9(5) . 1_554
C50 N8 Ag1 169.7(3) . .
O2 C1 C2 122.0(3) . .
O2 C1 C6 121.1(3) . .
C2 C1 C6 116.9(3) . .
C1 C2 C7 123.1(3) . .
C3 C2 C1 120.7(3) . .
C3 C2 C7 116.1(3) . .
C2 C3 H3 118.7 . .
C4 C3 C2 122.6(3) . .
C4 C3 H3 118.7 . .
C3 C4 C5 116.4(3) . .
C3 C4 C9 123.1(3) . .
C5 C4 C9 120.5(3) . .
C4 C5 H5 118.3 . .
C6 C5 C4 123.3(3) . .
C6 C5 H5 118.3 . .
C1 C6 C8 123.2(3) . .
C5 C6 C1 120.0(3) . .
C5 C6 C8 116.8(3) . .
N1 C7 C2 125.6(3) . .
N1 C7 H7 117.2 . .
C2 C7 H7 117.2 . .
N2 C8 C6 126.0(3) . .
N2 C8 H8 117.0 . .
C6 C8 H8 117.0 . .
C10 C9 C4 112.0(4) . .
C10 C9 C11 108.3(4) . .
C11 C9 C4 108.5(4) . .
C12 C9 C4 109.9(4) . .
C12 C9 C10 107.8(4) . .
C12 C9 C11 110.3(5) . .
C9 C10 H10A 109.5 . .
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 109.5 . .
C9 C11 H11B 109.5 . .
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 122.3(3) . .
O5 C13 C18 120.8(3) . .
C14 C13 C18 116.9(3) . .
C13 C14 C19 123.5(3) . .
C15 C14 C13 120.4(3) . .
C15 C14 C19 116.1(3) . .
C14 C15 H15 118.5 . .
C16 C15 C14 123.0(3) . .
C16 C15 H15 118.5 . .
C15 C16 C17 116.3(3) . .
C15 C16 C21 123.8(4) . .
C17 C16 C21 119.9(3) . .
C16 C17 H17 118.4 . .
C16 C17 C18 123.3(3) . .
C18 C17 H17 118.4 . .
C13 C18 C20 123.7(3) . .
C17 C18 C13 120.1(3) . .
C17 C18 C20 116.2(3) . .
N3 C19 C14 125.6(3) . .
N3 C19 H19 117.2 . .
C14 C19 H19 117.2 . .
N4 C20 C18 126.1(3) . .
N4 C20 H20 117.0 . .
C18 C20 H20 117.0 . .
C16 C21 C22 112.4(4) . .
C16 C21 C24 109.5(4) . .
C22 C21 C24 107.4(4) . .
C23 C21 C16 109.2(4) . .
C23 C21 C22 107.8(4) . .
C23 C21 C24 110.4(4) . .
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 121.0(3) . .
O8 C25 C30 121.8(3) . .
C30 C25 C26 117.2(3) . .
C25 C26 C31 123.6(3) . .
C27 C26 C25 119.7(3) . .
C27 C26 C31 116.7(3) . .
C26 C27 H27 118.3 . .
C28 C27 C26 123.3(3) . .
C28 C27 H27 118.3 . .
C27 C28 C33 121.5(3) . .
C29 C28 C27 116.6(3) . .
C29 C28 C33 121.7(4) . .
C28 C29 H29 118.6 . .
C28 C29 C30 122.7(3) . .
C30 C29 H29 118.6 . .
C25 C30 C32 123.1(3) . .
C29 C30 C25 120.4(3) . .
C29 C30 C32 116.5(3) . .
N5 C31 C26 126.6(3) . .
N5 C31 H31 116.7 . .
C26 C31 H31 116.7 . .
N6 C32 C30 126.2(3) . .
N6 C32 H32 116.9 . .
C30 C32 H32 116.9 . .
C28 C33 C35 106.3(4) . .
C34 C33 C28 111.1(4) . .
C34 C33 C35 106.4(6) . .
C36 C33 C28 113.9(4) . .
C36 C33 C34 108.8(5) . .
C36 C33 C35 110.1(5) . .
C33 C34 H34A 109.5 . .
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 109.5 . .
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 109.5 . .
C33 C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 B1 121.7(4) . .
C42 C37 C38 117.7(4) . .
C42 C37 B1 120.5(4) . .
C37 C38 H38 119.0 . .
C39 C38 C37 122.0(4) . .
C39 C38 H38 119.0 . .
C38 C39 H39 120.7 . .
C38 C39 C40 118.6(4) . .
C40 C39 H39 120.7 . .
C39 C40 C43 120.3(4) . .
C41 C40 C39 120.7(4) . .
C41 C40 C43 118.9(4) . .
C40 C41 H41 120.1 . .
C40 C41 C42 119.7(4) . .
C42 C41 H41 120.1 . .
C37 C42 C41 121.1(4) . .
C37 C42 H42 119.4 . .
C41 C42 H42 119.4 . .
N7 C43 C40 176.8(6) . .
C45 C44 C49 117.5(3) . .
C45 C44 B2 118.9(3) . .
C49 C44 B2 123.6(3) . .
C44 C45 H45 119.1 . .
C46 C45 C44 121.8(3) . .
C46 C45 H45 119.1 . .
C45 C46 H46 120.3 . .
C45 C46 C47 119.3(3) . .
C47 C46 H46 120.3 . .
C46 C47 C50 116.9(3) . .
C48 C47 C46 120.6(3) . .
C48 C47 C50 122.5(3) . .
C47 C48 H48 120.6 . .
C49 C48 C47 118.9(3) . .
C49 C48 H48 120.6 . .
C44 C49 H49 119.0 . .
C48 C49 C44 121.9(3) . .
C48 C49 H49 119.0 . .
N8 C50 C47 175.2(4) . .
O10 C51 H51A 109.5 . .
O10 C51 H51B 109.5 . .
O10 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O1 B1 O4 111.9(3) . .
O1 B1 C37 106.1(3) . .
O4 B1 C37 107.2(3) . .
O7 B1 O1 113.0(3) . .
O7 B1 O4 111.9(3) . .
O7 B1 C37 106.3(3) . .
O3 B2 O6 111.9(3) . .
O3 B2 O9 113.0(3) . .
O3 B2 C44 105.8(3) . .
O6 B2 C44 108.9(3) . .
O9 B2 O6 111.6(3) . .
O9 B2 C44 105.2(3) . .
C1S O1S H1S 109.5 . .
O1S C1S H1SA 109.5 . .
O1S C1S H1SB 109.5 . .
O1S C1S H1SC 109.5 . .
H1SA C1S H1SB 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
H2SD C2S H2SE 109.5 . .
H2SD C2S H2SF 109.5 . .
H2SE C2S H2SF 109.5 . .
N1SB C2S H2SA 109.5 . .
N1SB C2S H2SB 109.5 . .
N1SB C2S H2SC 109.5 . .
N1SA C2S H2SD 109.5 . .
N1SA C2S H2SE 109.5 . .
N1SA C2S H2SF 109.5 . .
O2SB O3SB N1SB 134(2) 3_668 .
O2SB O3SB N1SB 52.7(17) 3_668 3_668
N1SB O3SB N1SB 82.2(11) . 3_668
O3SB O2SB N1SB 97(2) 3_668 .
C2S N1SB N1SB 177.9(9) . 3_668
O3SB N1SB C2S 139.2(11) 3_668 .
O3SB N1SB C2S 122.9(11) . .
O3SB N1SB O3SB 97.8(11) . 3_668
O3SB N1SB O2SB 127.3(12) . .
O3SB N1SB N1SB 57.3(9) . 3_668
O3SB N1SB N1SB 40.5(6) 3_668 3_668
O2SB N1SB C2S 109.4(11) . .
O2SB N1SB O3SB 29.8(7) . 3_668
O2SB N1SB N1SB 70.2(8) . 3_668
O2SA N1SA C2S 120.5(10) . .
O3SA N1SA C2S 118.2(12) . .
O3SA N1SA O2SA 121.3(14) . .
H3SA C3S H3SB 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
N2S C3S H3SA 109.5 . .
N2S C3S H3SB 109.5 . .
N2S C3S H3SC 109.5 . .
O4S N2S C3S 119.6(9) . .
O4S N2S O5S 131.1(12) . .
O5S N2S C3S 108.8(11) . .
C4S O6S H6S 109.5 . .
H5SA C5S H5SB 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
O7S C5S H5SA 109.5 . .
O7S C5S H5SB 109.5 . .
O7S C5S H5SC 109.5 . .
C5S O7S H7S 111.2 . .
O6S C4S H4SA 109.5 . .
O6S C4S H4SB 109.5 . .
O6S C4S H4SC 109.5 . .
H4SA C4S H4SB 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.577(3) 3_568
Ag1 O10 2.526(5) .
Ag1 N7 2.155(3) 1_556
Ag1 N8 2.171(3) .
Co1 Co2 2.9521(7) .
Co1 O2 2.080(2) .
Co1 O5 2.090(2) .
Co1 O8 2.110(2) .
Co1 N1 2.087(3) .
Co1 N3 2.098(3) .
Co1 N5 2.086(3) .
Co2 O2 2.107(2) .
Co2 O5 2.113(2) .
Co2 O8 2.097(2) .
Co2 N2 2.077(3) .
Co2 N4 2.109(3) .
Co2 N6 2.103(3) .
O1 Ag1 2.577(3) 3_568
O1 N1 1.420(3) .
O1 B1 1.488(5) .
O2 C1 1.305(4) .
O3 N2 1.403(3) .
O3 B2 1.480(5) .
O4 N3 1.413(4) .
O4 B1 1.492(5) .
O5 C13 1.309(4) .
O6 N4 1.402(4) .
O6 B2 1.489(5) .
O7 N5 1.401(4) .
O7 B1 1.477(5) .
O8 C25 1.313(4) .
O9 N6 1.398(4) .
O9 B2 1.483(4) .
O10 H10 0.877(9) .
O10 C51 1.423(8) .
N1 C7 1.283(4) .
N2 C8 1.283(4) .
N3 C19 1.288(4) .
N4 C20 1.283(4) .
N5 C31 1.283(5) .
N6 C32 1.279(4) .
N7 Ag1 2.155(3) 1_554
N7 C43 1.124(5) .
N8 C50 1.139(5) .
C1 C2 1.422(4) .
C1 C6 1.428(4) .
C2 C3 1.412(5) .
C2 C7 1.455(4) .
C3 H3 0.9500 .
C3 C4 1.388(5) .
C4 C5 1.403(5) .
C4 C9 1.538(5) .
C5 H5 0.9500 .
C5 C6 1.401(5) .
C6 C8 1.456(4) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.531(6) .
C9 C11 1.534(8) .
C9 C12 1.526(7) .
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 1.421(5) .
C13 C18 1.425(4) .
C14 C15 1.412(5) .
C14 C19 1.454(5) .
C15 H15 0.9500 .
C15 C16 1.385(5) .
C16 C17 1.397(5) .
C16 C21 1.539(5) .
C17 H17 0.9500 .
C17 C18 1.405(4) .
C18 C20 1.458(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.544(7) .
C21 C23 1.538(7) .
C21 C24 1.549(7) .
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 1.425(4) .
C25 C30 1.419(5) .
C26 C27 1.406(5) .
C26 C31 1.445(5) .
C27 H27 0.9500 .
C27 C28 1.388(5) .
C28 C29 1.387(5) .
C28 C33 1.531(5) .
C29 H29 0.9500 .
C29 C30 1.407(4) .
C30 C32 1.450(5) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.530(8) .
C33 C35 1.553(8) .
C33 C36 1.507(7) .
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 1.393(6) .
C37 C42 1.393(6) .
C37 B1 1.623(5) .
C38 H38 0.9500 .
C38 C39 1.389(5) .
C39 H39 0.9500 .
C39 C40 1.393(7) .
C40 C41 1.377(7) .
C40 C43 1.452(5) .
C41 H41 0.9500 .
C41 C42 1.393(6) .
C42 H42 0.9500 .
C44 C45 1.401(5) .
C44 C49 1.408(5) .
C44 B2 1.612(5) .
C45 H45 0.9500 .
C45 C46 1.382(5) .
C46 H46 0.9500 .
C46 C47 1.403(5) .
C47 C48 1.397(5) .
C47 C50 1.436(5) .
C48 H48 0.9500 .
C48 C49 1.389(5) .
C49 H49 0.9500 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
O1S H1S 0.8400 .
O1S C1S 1.397(13) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C2S H2SD 0.9800 .
C2S H2SE 0.9800 .
C2S H2SF 0.9800 .
C2S N1SB 1.658(13) .
C2S N1SA 1.801(14) .
O3SB O2SB 0.803(15) 3_668
O3SB N1SB 1.601(16) 3_668
O3SB N1SB 1.236(17) .
O2SB O3SB 0.803(15) 3_668
O2SB N1SB 1.285(18) .
N1SB O3SB 1.601(16) 3_668
N1SB N1SB 1.88(2) 3_668
O2SA N1SA 1.224(14) .
N1SA O3SA 1.201(15) .
O4S N2S 1.225(11) .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
C3S N2S 1.430(16) .
N2S O5S 1.293(12) .
O6S H6S 0.8400 .
O6S C4S 1.488(13) .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
C5S O7S 1.481(18) .
O7S H7S 0.8403 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 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
Ag1 O1 N1 Co1 117.73(16) 3_568 .
Ag1 O1 N1 C7 -62.0(3) 3_568 .
Ag1 O1 B1 O4 173.0(2) 3_568 .
Ag1 O1 B1 O7 -59.6(3) 3_568 .
Ag1 O1 B1 C37 56.5(3) 3_568 .
Co1 O2 C1 C2 -10.7(5) . .
Co1 O2 C1 C6 170.1(2) . .
Co1 O5 C13 C14 -9.8(5) . .
Co1 O5 C13 C18 171.2(2) . .
Co1 O8 C25 C26 -11.5(5) . .
Co1 O8 C25 C30 168.8(2) . .
Co1 N1 C7 C2 -5.1(5) . .
Co1 N3 C19 C14 3.1(5) . .
Co1 N5 C31 C26 2.8(6) . .
Co2 O2 C1 C2 -167.8(2) . .
Co2 O2 C1 C6 13.0(5) . .
Co2 O5 C13 C14 -158.6(2) . .
Co2 O5 C13 C18 22.4(5) . .
Co2 O8 C25 C26 -159.8(2) . .
Co2 O8 C25 C30 20.5(4) . .
Co2 N2 C8 C6 -2.5(6) . .
Co2 N4 C20 C18 3.5(6) . .
Co2 N6 C32 C30 1.4(5) . .
O1 N1 C7 C2 174.5(3) . .
O2 C1 C2 C3 -179.0(3) . .
O2 C1 C2 C7 5.3(5) . .
O2 C1 C6 C5 179.4(3) . .
O2 C1 C6 C8 -0.1(5) . .
O3 N2 C8 C6 177.4(3) . .
O4 N3 C19 C14 179.0(3) . .
O5 C13 C14 C15 -178.2(3) . .
O5 C13 C14 C19 0.8(5) . .
O5 C13 C18 C17 177.5(3) . .
O5 C13 C18 C20 -5.4(5) . .
O6 N4 C20 C18 -177.9(3) . .
O7 N5 C31 C26 178.8(3) . .
O8 C25 C26 C27 -179.8(3) . .
O8 C25 C26 C31 2.7(5) . .
O8 C25 C30 C29 179.9(3) . .
O8 C25 C30 C32 -3.0(5) . .
O9 N6 C32 C30 -178.9(3) . .
N1 O1 B1 O4 -54.0(4) . .
N1 O1 B1 O7 73.4(4) . .
N1 O1 B1 C37 -170.5(3) . .
N2 O3 B2 O6 72.8(4) . .
N2 O3 B2 O9 -54.1(4) . .
N2 O3 B2 C44 -168.7(3) . .
N3 O4 B1 O1 73.3(4) . .
N3 O4 B1 O7 -54.7(4) . .
N3 O4 B1 C37 -170.8(3) . .
N4 O6 B2 O3 -55.7(4) . .
N4 O6 B2 O9 71.9(4) . .
N4 O6 B2 C44 -172.4(3) . .
N5 O7 B1 O1 -54.7(4) . .
N5 O7 B1 O4 72.6(4) . .
N5 O7 B1 C37 -170.7(3) . .
N6 O9 B2 O3 70.3(4) . .
N6 O9 B2 O6 -56.8(4) . .
N6 O9 B2 C44 -174.7(3) . .
C1 C2 C3 C4 -0.9(5) . .
C1 C2 C7 N1 2.4(5) . .
C1 C6 C8 N2 -5.1(6) . .
C2 C1 C6 C5 0.2(5) . .
C2 C1 C6 C8 -179.3(3) . .
C2 C3 C4 C5 1.0(6) . .
C2 C3 C4 C9 -177.9(4) . .
C3 C2 C7 N1 -173.5(3) . .
C3 C4 C5 C6 -0.6(6) . .
C3 C4 C9 C10 -8.5(6) . .
C3 C4 C9 C11 111.0(5) . .
C3 C4 C9 C12 -128.2(5) . .
C4 C5 C6 C1 0.0(6) . .
C4 C5 C6 C8 179.5(4) . .
C5 C4 C9 C10 172.7(4) . .
C5 C4 C9 C11 -67.8(5) . .
C5 C4 C9 C12 53.0(6) . .
C5 C6 C8 N2 175.4(4) . .
C6 C1 C2 C3 0.2(5) . .
C6 C1 C2 C7 -175.4(3) . .
C7 C2 C3 C4 175.1(3) . .
C9 C4 C5 C6 178.3(4) . .
C13 C14 C15 C16 0.2(5) . .
C13 C14 C19 N3 2.5(6) . .
C13 C18 C20 N4 -7.4(6) . .
C14 C13 C18 C17 -1.6(5) . .
C14 C13 C18 C20 175.6(3) . .
C14 C15 C16 C17 -0.4(5) . .
C14 C15 C16 C21 -179.8(4) . .
C15 C14 C19 N3 -178.5(3) . .
C15 C16 C17 C18 -0.4(5) . .
C15 C16 C21 C22 -4.8(6) . .
C15 C16 C21 C23 114.8(5) . .
C15 C16 C21 C24 -124.1(5) . .
C16 C17 C18 C13 1.5(5) . .
C16 C17 C18 C20 -175.9(3) . .
C17 C16 C21 C22 175.9(4) . .
C17 C16 C21 C23 -64.5(5) . .
C17 C16 C21 C24 56.6(5) . .
C17 C18 C20 N4 169.9(4) . .
C18 C13 C14 C15 0.8(5) . .
C18 C13 C14 C19 179.8(3) . .
C19 C14 C15 C16 -178.9(3) . .
C21 C16 C17 C18 178.9(4) . .
C25 C26 C27 C28 -0.5(5) . .
C25 C26 C31 N5 1.5(6) . .
C25 C30 C32 N6 -7.8(6) . .
C26 C25 C30 C29 0.1(5) . .
C26 C25 C30 C32 177.2(3) . .
C26 C27 C28 C29 0.8(5) . .
C26 C27 C28 C33 -174.0(3) . .
C27 C26 C31 N5 -176.2(4) . .
C27 C28 C29 C30 -0.7(5) . .
C27 C28 C33 C34 -41.4(6) . .
C27 C28 C33 C35 74.1(6) . .
C27 C28 C33 C36 -164.6(5) . .
C28 C29 C30 C25 0.2(5) . .
C28 C29 C30 C32 -177.0(3) . .
C29 C28 C33 C34 144.1(5) . .
C29 C28 C33 C35 -100.5(5) . .
C29 C28 C33 C36 20.9(6) . .
C29 C30 C32 N6 169.4(3) . .
C30 C25 C26 C27 0.0(5) . .
C30 C25 C26 C31 -177.6(3) . .
C31 C26 C27 C28 177.2(3) . .
C33 C28 C29 C30 174.1(3) . .
C37 C38 C39 C40 -0.5(7) . .
C38 C37 C42 C41 0.9(7) . .
C38 C37 B1 O1 42.2(5) . .
C38 C37 B1 O4 -77.4(4) . .
C38 C37 B1 O7 162.8(4) . .
C38 C39 C40 C41 0.1(7) . .
C38 C39 C40 C43 178.4(4) . .
C39 C40 C41 C42 0.8(7) . .
C40 C41 C42 C37 -1.3(8) . .
C42 C37 C38 C39 -0.1(7) . .
C42 C37 B1 O1 -136.5(4) . .
C42 C37 B1 O4 103.9(4) . .
C42 C37 B1 O7 -15.9(5) . .
C43 C40 C41 C42 -177.6(4) . .
C44 C45 C46 C47 -0.5(6) . .
C45 C44 C49 C48 -0.5(6) . .
C45 C44 B2 O3 33.9(4) . .
C45 C44 B2 O6 154.4(3) . .
C45 C44 B2 O9 -85.9(4) . .
C45 C46 C47 C48 0.6(6) . .
C45 C46 C47 C50 -178.3(4) . .
C46 C47 C48 C49 -0.6(6) . .
C47 C48 C49 C44 0.5(6) . .
C49 C44 C45 C46 0.5(6) . .
C49 C44 B2 O3 -149.1(3) . .
C49 C44 B2 O6 -28.7(5) . .
C49 C44 B2 O9 91.1(4) . .
C50 C47 C48 C49 178.3(4) . .
B1 O1 N1 Co1 -17.0(4) . .
B1 O1 N1 C7 163.3(3) . .
B1 O4 N3 Co1 -14.4(4) . .
B1 O4 N3 C19 169.1(3) . .
B1 O7 N5 Co1 -13.8(4) . .
B1 O7 N5 C31 169.6(3) . .
B1 C37 C38 C39 -178.8(4) . .
B1 C37 C42 C41 179.7(4) . .
B2 O3 N2 Co2 -14.2(4) . .
B2 O3 N2 C8 165.9(3) . .
B2 O6 N4 Co2 -11.7(4) . .
B2 O6 N4 C20 169.5(3) . .
B2 O9 N6 Co2 -13.0(3) . .
B2 O9 N6 C32 167.2(3) . .
B2 C44 C45 C46 177.6(3) . .
B2 C44 C49 C48 -177.5(4) . .
O3SB O2SB N1SB C2S -176.6(18) 3_668 .
O3SB O2SB N1SB O3SB 10(3) 3_668 .
O3SB O2SB N1SB N1SB 5.6(18) 3_668 3_668
O2SB O3SB N1SB C2S 174(3) 3_668 .
O2SB O3SB N1SB O3SB -9(3) 3_668 3_668
O2SB O3SB N1SB O2SB -14(4) 3_668 .
O2SB O3SB N1SB N1SB -9(3) 3_668 3_668
N1SB C2S N1SA O2SA 123.7(13) . .
N1SB C2S N1SA O3SA -57.0(18) . .
N1SB O3SB N1SB C2S -177.5(10) 3_668 .
N1SB O3SB N1SB O3SB -0.002(2) 3_668 3_668
N1SB O3SB N1SB O2SB -5.1(15) 3_668 .
N1SA C2S N1SB O3SB 127.0(14) . .
N1SA C2S N1SB O3SB -49.1(19) . 3_668
N1SA C2S N1SB O2SB -46.6(16) . .
