#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/27/4122734.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_4122734
loop_
_publ_author_name
'Kanady, Jacob S.'
'Lin, Po-Heng'
'Carsch, Kurtis M.'
'Nielsen, Robert J.'
'Takase, Michael K.'
'Goddard, 3rd, William A'
'Agapie, Theodor'
_publ_section_title
;
 Toward Models for the Full Oxygen-Evolving Complex of Photosystem II by
 Ligand Coordination To Lower the Symmetry of the Mn3CaO4 Cubane:
 Demonstration That Electronic Effects Facilitate Binding of a Fifth
 Metal.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14373
_journal_paper_doi               10.1021/ja508160x
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C74 H71 Ag Ca Cl3.5 F3 Mn3 N10 O14.5 S'
_chemical_formula_weight         1858.31
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 119.365(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.574(4)
_cell_length_b                   17.923(2)
_cell_length_c                   32.134(6)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.24
_cell_volume                     15848(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 v2014.5-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.379
_diffrn_measured_fraction_theta_max 0.999
_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  0.1393
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.379
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72101
_diffrn_reflns_point_group_measured_fraction_full 0.379
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         17.999
_diffrn_reflns_theta_min         1.349
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7564
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.677
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     2530
_refine_ls_restrained_S_all      1.800
_refine_ls_R_factor_all          0.2258
_refine_ls_R_factor_gt           0.1667
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4213
_refine_ls_wR_factor_ref         0.4924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3484
_reflns_number_total             5438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja508160x_si_003.cif
_cod_data_source_block           a13245_sq
_cod_depositor_comments
'Adding full bibliography for 4122734--4122736.cif.'
_cod_original_cell_volume        15849(4)
_cod_original_formula_sum        'C74 H71 Ag Ca Cl3.50 F3 Mn3 N10 O14.50 S'
_cod_database_code               4122734
#BEGIN Tags that were not found in dictionaries:
_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   0.826
_shelx_estimated_absorpt_t_max   0.907
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.47074(10) 0.7297(2) 0.69319(11) 0.1273(16) Uani 1 1 d . U . . .
Mn1 Mn 0.54188(14) 0.7830(3) 0.56802(14) 0.0662(14) Uani 1 1 d . U . . .
O1 O 0.5003(5) 0.8319(10) 0.5810(6) 0.0683(19) Uani 1 1 d . U . . .
Mn2 Mn 0.52290(13) 0.8063(3) 0.64393(15) 0.0705(14) Uani 1 1 d . U . . .
O2 O 0.4899(6) 0.7153(11) 0.6282(6) 0.0789(19) Uani 1 1 d . U . . .
Mn3 Mn 0.53331(14) 0.6582(3) 0.61733(16) 0.0754(15) Uani 1 1 d . U . . .
O3 O 0.5073(6) 0.6929(10) 0.5555(6) 0.0736(19) Uani 1 1 d . U . . .
O4 O 0.5684(6) 0.7508(10) 0.6321(6) 0.0662(19) Uani 1 1 d . U . . .
Ca1 Ca 0.43122(19) 0.7408(4) 0.5484(2) 0.0810(18) Uani 1 1 d . U . . .
C1 C 0.6752(8) 0.8122(17) 0.6721(9) 0.062(4) Uani 1 1 d . U . . .
C2 C 0.6641(8) 0.8208(17) 0.7101(9) 0.063(4) Uani 1 1 d . U . . .
H2 H 0.6597 0.8696 0.7189 0.075 Uiso 1 1 calc R U . . .
C3 C 0.6596(9) 0.7600(18) 0.7342(9) 0.065(4) Uani 1 1 d . U . . .
C4 C 0.6680(9) 0.6907(18) 0.7230(9) 0.067(5) Uani 1 1 d . U . . .
H4 H 0.6694 0.6502 0.7427 0.080 Uiso 1 1 calc R U . . .
C5 C 0.6749(8) 0.6751(17) 0.6824(9) 0.064(4) Uani 1 1 d . U . . .
C6 C 0.6801(8) 0.7412(16) 0.6595(9) 0.062(4) Uani 1 1 d . U . . .
H6 H 0.6874 0.7349 0.6343 0.074 Uiso 1 1 calc R U . . .
O11 O 0.5844(5) 0.8670(10) 0.5837(6) 0.066(3) Uani 1 1 d . U . . .
C11 C 0.6175(9) 0.8683(17) 0.5655(9) 0.070(3) Uani 1 1 d . U . . .
C12 C 0.6662(9) 0.9043(18) 0.6062(10) 0.077(4) Uani 1 1 d . U . . .
C13 C 0.6849(10) 0.9666(19) 0.5939(11) 0.089(7) Uani 1 1 d . U . . .
H13 H 0.6701 0.9830 0.5617 0.107 Uiso 1 1 calc R U . . .
C14 C 0.7244(11) 1.003(2) 0.6284(11) 0.104(8) Uani 1 1 d . U . . .
H14 H 0.7384 1.0440 0.6204 0.125 Uiso 1 1 calc R U . . .
C15 C 0.7432(10) 0.9809(19) 0.6746(11) 0.094(7) Uani 1 1 d . U . . .
H15 H 0.7692 1.0081 0.6993 0.113 Uiso 1 1 calc R U . . .
C16 C 0.7254(10) 0.9204(18) 0.6859(11) 0.087(7) Uani 1 1 d . U . . .
H16 H 0.7406 0.9048 0.7183 0.104 Uiso 1 1 calc R U . . .
C17 C 0.6866(9) 0.8809(17) 0.6529(10) 0.067(5) Uani 1 1 d . U . . .
C41 C 0.6254(9) 0.7902(18) 0.5536(9) 0.070(4) Uani 1 1 d . U . . .
C42 C 0.6623(10) 0.7695(18) 0.5446(9) 0.075(5) Uani 1 1 d . U . . .
H42 H 0.6837 0.8060 0.5439 0.090 Uiso 1 1 calc R U . . .
C43 C 0.6678(11) 0.6960(19) 0.5368(10) 0.080(5) Uani 1 1 d . U . . .
H43 H 0.6944 0.6809 0.5329 0.096 Uiso 1 1 calc R U . . .
C44 C 0.6357(10) 0.6457(19) 0.5347(10) 0.079(5) Uani 1 1 d . U . . .
H44 H 0.6391 0.5946 0.5289 0.095 Uiso 1 1 calc R U . . .
C45 C 0.5974(10) 0.6685(18) 0.5410(10) 0.075(5) Uani 1 1 d . U . . .
H45 H 0.5733 0.6330 0.5366 0.090 Uiso 1 1 calc R U . . .
N1 N 0.5927(7) 0.7382(14) 0.5530(7) 0.068(3) Uani 1 1 d . U . . .
C46 C 0.5957(9) 0.9150(17) 0.5219(10) 0.072(4) Uani 1 1 d . U . . .
C47 C 0.5634(9) 0.9714(16) 0.5149(10) 0.067(5) Uani 1 1 d . U . . .
H47 H 0.5543 0.9807 0.5386 0.080 Uiso 1 1 calc R U . . .
C48 C 0.5444(9) 1.0136(17) 0.4754(10) 0.070(6) Uani 1 1 d . U . . .
H48 H 0.5238 1.0543 0.4726 0.085 Uiso 1 1 calc R U . . .
C49 C 0.5539(9) 0.9992(18) 0.4398(10) 0.079(6) Uani 1 1 d . U . . .
H49 H 0.5396 1.0273 0.4110 0.095 Uiso 1 1 calc R U . . .
C50 C 0.5851(10) 0.9421(19) 0.4474(11) 0.087(6) Uani 1 1 d . U . . .
H50 H 0.5921 0.9302 0.4226 0.104 Uiso 1 1 calc R U . . .
N4 N 0.6063(8) 0.9022(15) 0.4865(8) 0.083(5) Uani 1 1 d . U . . .
O12 O 0.5536(6) 0.7826(12) 0.7100(7) 0.083(2) Uani 1 1 d . U . . .
C21 C 0.5737(10) 0.840(2) 0.7451(10) 0.089(3) Uani 1 1 d . U . . .
C22 C 0.6215(11) 0.806(2) 0.7876(10) 0.091(5) Uani 1 1 d . U . . .
C23 C 0.6272(12) 0.806(2) 0.8325(11) 0.115(7) Uani 1 1 d . U . . .
H23 H 0.6033 0.8288 0.8381 0.137 Uiso 1 1 calc R U . . .
C24 C 0.6659(13) 0.774(2) 0.8685(12) 0.121(8) Uani 1 1 d . U . . .
H24 H 0.6714 0.7826 0.8999 0.145 Uiso 1 1 calc R U . . .
C25 C 0.6972(12) 0.732(2) 0.8633(11) 0.110(7) Uani 1 1 d . U . . .
H25 H 0.7206 0.7026 0.8889 0.132 Uiso 1 1 calc R U . . .
C26 C 0.6945(10) 0.7320(18) 0.8188(10) 0.084(6) Uani 1 1 d . U . . .
H26 H 0.7190 0.7075 0.8149 0.100 Uiso 1 1 calc R U . . .
C27 C 0.6570(10) 0.7669(18) 0.7805(10) 0.075(5) Uani 1 1 d . U . . .
C51 C 0.5839(10) 0.9020(19) 0.7216(10) 0.081(4) Uani 1 1 d . U . . .
C52 C 0.6175(11) 0.962(2) 0.7477(11) 0.102(6) Uani 1 1 d . U . . .
H52 H 0.6334 0.9636 0.7816 0.122 Uiso 1 1 calc R U . . .
C53 C 0.6260(10) 1.018(2) 0.7210(11) 0.096(6) Uani 1 1 d . U . . .
H53 H 0.6473 1.0589 0.7368 0.116 Uiso 1 1 calc R U . . .
C54 C 0.6035(10) 1.0130(19) 0.6739(10) 0.088(6) Uani 1 1 d . U . . .
H54 H 0.6097 1.0501 0.6564 0.106 Uiso 1 1 calc R U . . .
C55 C 0.5712(9) 0.9557(17) 0.6485(10) 0.072(5) Uani 1 1 d . U . . .
H55 H 0.5553 0.9538 0.6146 0.086 Uiso 1 1 calc R U . . .
N2 N 0.5634(7) 0.9019(14) 0.6745(8) 0.070(3) Uani 1 1 d . U . . .
C56 C 0.5361(13) 0.865(3) 0.7601(12) 0.112(4) Uani 1 1 d . U . . .
C57 C 0.5405(14) 0.928(3) 0.7817(13) 0.121(6) Uani 1 1 d . U . . .
H57 H 0.5650 0.9609 0.7830 0.146 Uiso 1 1 calc R U . . .
C58 C 0.5168(14) 0.953(3) 0.8009(13) 0.130(6) Uani 1 1 d . U . . .
H58 H 0.5244 0.9981 0.8187 0.156 Uiso 1 1 calc R U . . .
C59 C 0.4778(15) 0.906(3) 0.7932(14) 0.138(6) Uani 1 1 d . U . . .
H59 H 0.4555 0.9203 0.8037 0.165 Uiso 1 1 calc R U . . .
C60 C 0.4728(14) 0.839(3) 0.7699(13) 0.129(5) Uani 1 1 d . U . . .
H60 H 0.4462 0.8079 0.7644 0.155 Uiso 1 1 calc R U . . .
N5 N 0.5018(11) 0.816(2) 0.7553(9) 0.117(4) Uani 1 1 d . U . . .
O13 O 0.5824(5) 0.6056(11) 0.6130(6) 0.072(3) Uani 1 1 d . U . . .
C31 C 0.6024(10) 0.5440(17) 0.6422(11) 0.077(3) Uani 1 1 d . U . . .
C32 C 0.6590(10) 0.5388(19) 0.6547(10) 0.077(4) Uani 1 1 d . U . . .
C33 C 0.6764(10) 0.4723(19) 0.6483(11) 0.094(6) Uani 1 1 d . U . . .
H33 H 0.6564 0.4292 0.6405 0.113 Uiso 1 1 calc R U . . .
C34 C 0.7243(11) 0.466(2) 0.6530(12) 0.100(7) Uani 1 1 d . U . . .
H34 H 0.7355 0.4209 0.6459 0.121 Uiso 1 1 calc R U . . .
C35 C 0.7530(11) 0.5313(18) 0.6692(11) 0.091(6) Uani 1 1 d . U . . .
H35 H 0.7855 0.5301 0.6750 0.110 Uiso 1 1 calc R U . . .
C36 C 0.7349(9) 0.5967(19) 0.6768(10) 0.080(6) Uani 1 1 d . U . . .
H36 H 0.7541 0.6407 0.6853 0.097 Uiso 1 1 calc R U . . .
C37 C 0.6860(9) 0.5993(18) 0.6719(9) 0.071(4) Uani 1 1 d . U . . .
C61 C 0.5993(10) 0.5509(18) 0.6856(10) 0.076(4) Uani 1 1 d . U . . .
C62 C 0.6260(9) 0.5083(18) 0.7243(10) 0.080(5) Uani 1 1 d . U . . .
H62 H 0.6453 0.4688 0.7228 0.096 Uiso 1 1 calc R U . . .
C63 C 0.6250(10) 0.5234(18) 0.7694(11) 0.086(6) Uani 1 1 d . U . . .
H63 H 0.6441 0.4955 0.7977 0.103 Uiso 1 1 calc R U . . .
C64 C 0.5944(10) 0.5810(18) 0.7677(11) 0.086(6) Uani 1 1 d . U . . .
H64 H 0.5923 0.5937 0.7954 0.103 Uiso 1 1 calc R U . . .
C65 C 0.5672(9) 0.6190(17) 0.7255(10) 0.072(5) Uani 1 1 d . U . . .
H65 H 0.5460 0.6575 0.7244 0.086 Uiso 1 1 calc R U . . .
N3 N 0.5698(7) 0.6034(14) 0.6863(8) 0.072(3) Uani 1 1 d . U . . .
C66 C 0.5762(10) 0.4735(18) 0.6134(12) 0.084(5) Uani 1 1 d . U . . .
C67 C 0.5568(9) 0.4728(18) 0.5643(11) 0.080(6) Uani 1 1 d . U . . .
H67 H 0.5597 0.5155 0.5484 0.096 Uiso 1 1 calc R U . . .
C68 C 0.5325(10) 0.4085(19) 0.5377(12) 0.089(6) Uani 1 1 d . U . . .
H68 H 0.5234 0.4030 0.5050 0.107 Uiso 1 1 calc R U . . .
C69 C 0.5232(10) 0.357(2) 0.5611(12) 0.090(7) Uani 1 1 d . U . . .
H69 H 0.5031 0.3155 0.5445 0.108 Uiso 1 1 calc R U . . .
C70 C 0.5440(12) 0.363(2) 0.6127(12) 0.105(7) Uani 1 1 d . U . . .
H70 H 0.5382 0.3239 0.6289 0.126 Uiso 1 1 calc R U . . .
N6 N 0.5703(9) 0.4199(16) 0.6382(9) 0.091(6) Uani 1 1 d . U . . .
O14 O 0.4279(6) 0.7864(11) 0.4808(6) 0.082(3) Uani 1 1 d . U . . .
C71 C 0.4613(10) 0.8119(16) 0.4745(10) 0.070(4) Uani 1 1 d . U . . .
C72 C 0.4444(9) 0.8504(18) 0.4243(9) 0.084(8) Uani 1 1 d . U . . .
H72A H 0.4212 0.8179 0.3988 0.126 Uiso 1 1 calc R U . . .
H72B H 0.4727 0.8587 0.4201 0.126 Uiso 1 1 calc R U . . .
H72C H 0.4289 0.8983 0.4231 0.126 Uiso 1 1 calc R U . . .
O15 O 0.5064(6) 0.8129(10) 0.5005(6) 0.069(3) Uani 1 1 d . U . . .
O16 O 0.4690(6) 0.8542(11) 0.6441(6) 0.078(2) Uani 1 1 d . U . . .
N7 N 0.4250(7) 0.8376(14) 0.6024(8) 0.078(3) Uani 1 1 d . U . . .
C73 C 0.3836(11) 0.9123(19) 0.6366(11) 0.094(8) Uani 1 1 d . U . . .
H73A H 0.3878 0.8817 0.6636 0.141 Uiso 1 1 calc R U . . .
H73B H 0.3520 0.9373 0.6223 0.141 Uiso 1 1 calc R U . . .
H73C H 0.4095 0.9497 0.6477 0.141 Uiso 1 1 calc R U . . .
C74 C 0.3860(9) 0.8632(19) 0.5997(10) 0.082(5) Uani 1 1 d . U . . .
C75 C 0.3394(9) 0.835(2) 0.5569(11) 0.092(5) Uani 1 1 d . U . . .
H75A H 0.3264 0.7938 0.5680 0.110 Uiso 1 1 calc R U . . .
H75B H 0.3153 0.8757 0.5458 0.110 Uiso 1 1 calc R U . . .
N8 N 0.3431(8) 0.8079(16) 0.5164(9) 0.091(3) Uani 1 1 d . U . . .
C76 C 0.3459(10) 0.8764(19) 0.4907(12) 0.100(6) Uani 1 1 d . U . . .
H76A H 0.3374 0.8631 0.4579 0.151 Uiso 1 1 calc R U . . .
H76B H 0.3790 0.8965 0.5073 0.151 Uiso 1 1 calc R U . . .
H76C H 0.3231 0.9140 0.4900 0.151 Uiso 1 1 calc R U . . .
C77 C 0.3047(10) 0.770(2) 0.4814(12) 0.101(5) Uani 1 1 d . U . . .
H77A H 0.3051 0.7743 0.4509 0.121 Uiso 1 1 calc R U . . .
H77B H 0.2739 0.7917 0.4769 0.121 Uiso 1 1 calc R U . . .
C78 C 0.3079(10) 0.694(2) 0.4947(13) 0.108(5) Uani 1 1 d . U . . .
H78A H 0.2789 0.6678 0.4696 0.130 Uiso 1 1 calc R U . . .
H78B H 0.3058 0.6913 0.5245 0.130 Uiso 1 1 calc R U . . .
N9 N 0.3529(8) 0.6497(17) 0.5030(10) 0.100(4) Uani 1 1 d . U . . .
C79 C 0.3553(11) 0.635(2) 0.4587(12) 0.114(6) Uani 1 1 d . U . . .
H79A H 0.3891 0.6397 0.4655 0.171 Uiso 1 1 calc R U . . .
H79B H 0.3352 0.6717 0.4342 0.171 Uiso 1 1 calc R U . . .
H79C H 0.3434 0.5848 0.4471 0.171 Uiso 1 1 calc R U . . .
C80 C 0.3568(10) 0.580(2) 0.5255(12) 0.104(5) Uani 1 1 d . U . . .
H80A H 0.3366 0.5435 0.5006 0.125 Uiso 1 1 calc R U . . .
H80B H 0.3429 0.5858 0.5470 0.125 Uiso 1 1 calc R U . . .
C81 C 0.4101(10) 0.548(2) 0.5554(12) 0.098(6) Uani 1 1 d . U . . .
N10 N 0.4422(8) 0.6005(15) 0.5669(9) 0.087(3) Uani 1 1 d . U . . .
C82 C 0.4185(12) 0.473(2) 0.5714(14) 0.135(13) Uani 1 1 d . U . . .
H82A H 0.4533 0.4622 0.5862 0.202 Uiso 1 1 calc R U . . .
H82B H 0.4004 0.4397 0.5443 0.202 Uiso 1 1 calc R U . . .
H82C H 0.4076 0.4661 0.5949 0.202 Uiso 1 1 calc R U . . .
O17 O 0.4901(6) 0.5749(11) 0.5980(7) 0.083(3) Uani 1 1 d . U . . .
O1T O 0.4150(11) 0.644(2) 0.6950(12) 0.196(6) Uani 1 1 d . U . . .
O2T O 0.3762(13) 0.674(2) 0.6156(13) 0.211(9) Uani 1 1 d . U . . .
O3T O 0.3499(13) 0.560(3) 0.6454(14) 0.223(9) Uani 1 1 d . U . . .
S1T S 0.3704(6) 0.6337(13) 0.6537(6) 0.205(5) Uani 1 1 d . U . . .
C1T C 0.334(2) 0.680(5) 0.657(2) 0.210(6) Uani 1 1 d . U . . .
F1T F 0.3203(11) 0.660(2) 0.6951(12) 0.223(8) Uani 1 1 d . U . . .
F2T F 0.3400(12) 0.761(2) 0.6733(13) 0.226(8) Uani 1 1 d . U . . .
F3T F 0.2886(11) 0.691(2) 0.6201(13) 0.231(8) Uani 1 1 d . U . . .
C1S C 0.515(2) 0.145(3) 0.691(2) 0.28(2) Uiso 1 1 d D U . . .
H1S1 H 0.5232 0.1706 0.7217 0.339 Uiso 1 1 calc R U . . .
H1S2 H 0.5451 0.1417 0.6887 0.339 Uiso 1 1 calc R U . . .
Cl1S Cl 0.4915(13) 0.0576(18) 0.6893(12) 0.387(16) Uiso 1 1 d D U . . .
Cl2S Cl 0.4705(13) 0.1935(16) 0.6433(12) 0.372(14) Uiso 1 1 d D U . . .
C2S C 0.2973(19) 1.1257(16) 0.537(2) 0.245(12) Uani 1 1 d D U . . .
H2S1 H 0.3237 1.1273 0.5288 0.294 Uiso 1 1 calc R U . . .
H2S2 H 0.3107 1.1402 0.5709 0.294 Uiso 1 1 calc R U . . .
Cl3S Cl 0.2500 1.1849(12) 0.5000 0.161(6) Uani 1 2 d DS TU P . .
Cl4S Cl 0.2718(10) 1.0372(13) 0.5270(9) 0.328(11) Uani 1 1 d D U . . .
O1U O 0.734(2) 0.572(3) 0.493(2) 0.156(17) Uani 0.5 1 d D U P A -1
C1U C 0.767(4) 0.557(5) 0.542(3) 0.156(19) Uani 0.5 1 d D U P A -1
H1U1 H 0.7872 0.5142 0.5422 0.187 Uiso 0.5 1 calc R U P A -1
H1U2 H 0.7474 0.5380 0.5561 0.187 Uiso 0.5 1 calc R U P A -1
C2U C 0.802(3) 0.613(4) 0.577(3) 0.16(2) Uani 0.5 1 d D U P A -1
H2U1 H 0.8210 0.5902 0.6081 0.244 Uiso 0.5 1 calc R U P A -1
H2U2 H 0.8235 0.6314 0.5652 0.244 Uiso 0.5 1 calc R U P A -1
H2U3 H 0.7833 0.6554 0.5792 0.244 Uiso 0.5 1 calc R U P A -1
C3U C 0.743(4) 0.515(4) 0.467(3) 0.162(18) Uani 0.5 1 d D U P A -1
H3U1 H 0.7213 0.4727 0.4634 0.194 Uiso 0.5 1 calc R U P A -1
H3U2 H 0.7767 0.4972 0.4886 0.194 Uiso 0.5 1 calc R U P A -1
C4U C 0.739(3) 0.529(5) 0.419(3) 0.17(2) Uani 0.5 1 d D U P A -1
H4U1 H 0.7466 0.4837 0.4075 0.249 Uiso 0.5 1 calc R U P A -1
H4U2 H 0.7053 0.5445 0.3965 0.249 Uiso 0.5 1 calc R U P A -1
H4U3 H 0.7612 0.5692 0.4218 0.249 Uiso 0.5 1 calc R U P A -1
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Cl Cl 0.1484 0.1585 '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
N5 Ag1 O1T 114.7(12) .
N5 Ag1 O2 128.6(9) .
O1T Ag1 O2 116.7(11) .
N5 Ag1 O12 67.6(9) .
O1T Ag1 O12 158.0(10) .
O2 Ag1 O12 64.5(6) .
N5 Ag1 Mn2 92.2(8) .
O1T Ag1 Mn2 152.7(9) .
O2 Ag1 Mn2 36.9(5) .
O12 Ag1 Mn2 37.6(4) .
O1 Mn1 O3 93.2(8) .
O1 Mn1 O4 83.1(8) .
O3 Mn1 O4 82.6(8) .
O1 Mn1 O11 93.1(8) .
O3 Mn1 O11 172.6(7) .
O4 Mn1 O11 94.3(7) .
O1 Mn1 O15 92.1(7) .
O3 Mn1 O15 92.4(8) .
O4 Mn1 O15 172.8(7) .
O11 Mn1 O15 91.3(7) .
O1 Mn1 N1 173.7(10) .
O3 Mn1 N1 93.0(9) .
O4 Mn1 N1 99.0(8) .
O11 Mn1 N1 80.9(9) .
O15 Mn1 N1 86.3(8) .
O1 Mn1 Mn2 39.9(5) .
O3 Mn1 Mn2 87.9(6) .
O4 Mn1 Mn2 43.2(5) .
O11 Mn1 Mn2 94.3(6) .
O15 Mn1 Mn2 131.9(5) .
N1 Mn1 Mn2 141.8(6) .
O1 Mn1 Mn3 88.5(6) .
O3 Mn1 Mn3 40.1(5) .
O4 Mn1 Mn3 42.5(6) .
O11 Mn1 Mn3 136.2(5) .
O15 Mn1 Mn3 132.4(6) .
N1 Mn1 Mn3 97.1(7) .
Mn2 Mn1 Mn3 60.81(16) .
O1 Mn1 Ca1 48.1(6) .
O3 Mn1 Ca1 46.9(6) .
O4 Mn1 Ca1 90.0(5) .
O11 Mn1 Ca1 140.1(6) .
O15 Mn1 Ca1 82.9(5) .
N1 Mn1 Ca1 137.5(7) .
Mn2 Mn1 Ca1 63.02(16) .
Mn3 Mn1 Ca1 62.94(16) .
Mn1 O1 Mn2 101.6(8) .
Mn1 O1 Ca1 99.9(8) .
Mn2 O1 Ca1 94.9(7) .
O1 Mn2 O2 93.2(8) .
O1 Mn2 O12 173.2(8) .
O2 Mn2 O12 91.0(9) .
O1 Mn2 O16 91.5(7) .
O2 Mn2 O16 90.7(8) .
O12 Mn2 O16 93.7(8) .
O1 Mn2 O4 80.6(7) .
O2 Mn2 O4 82.4(8) .
O12 Mn2 O4 94.8(8) .
O16 Mn2 O4 169.2(8) .
O1 Mn2 N2 97.5(9) .
O2 Mn2 N2 169.2(9) .
O12 Mn2 N2 78.3(9) .
O16 Mn2 N2 88.3(8) .
O4 Mn2 N2 100.0(8) .
O1 Mn2 Mn1 38.5(5) .
O2 Mn2 Mn1 87.9(6) .
O12 Mn2 Mn1 136.6(6) .
O16 Mn2 Mn1 129.7(6) .
O4 Mn2 Mn1 42.1(5) .
N2 Mn2 Mn1 100.9(7) .
O1 Mn2 Mn3 86.7(6) .
O2 Mn2 Mn3 40.4(6) .
O12 Mn2 Mn3 93.2(7) .
O16 Mn2 Mn3 130.7(6) .
O4 Mn2 Mn3 42.0(5) .
N2 Mn2 Mn3 140.8(6) .
Mn1 Mn2 Mn3 59.89(16) .
O1 Mn2 Ag1 130.8(5) .
O2 Mn2 Ag1 52.2(6) .
O12 Mn2 Ag1 55.9(6) .
O16 Mn2 Ag1 60.1(6) .
O4 Mn2 Ag1 120.2(6) .
N2 Mn2 Ag1 118.8(7) .
Mn1 Mn2 Ag1 140.1(2) .
Mn3 Mn2 Ag1 84.79(17) .
O1 Mn2 Ca1 50.6(6) .
O2 Mn2 Ca1 46.0(5) .
O12 Mn2 Ca1 135.1(7) .
O16 Mn2 Ca1 77.4(6) .
O4 Mn2 Ca1 91.9(5) .
N2 Mn2 Ca1 143.7(6) .
Mn1 Mn2 Ca1 66.16(16) .
Mn3 Mn2 Ca1 63.87(17) .
Ag1 Mn2 Ca1 82.62(17) .
Mn2 O2 Mn3 99.5(8) .
Mn2 O2 Ca1 99.3(8) .
Mn3 O2 Ca1 99.2(8) .
Mn2 O2 Ag1 90.9(8) .
Mn3 O2 Ag1 136.3(9) .
Ca1 O2 Ag1 121.0(7) .
O3 Mn3 O13 92.1(8) .
O3 Mn3 O2 92.1(8) .
O13 Mn3 O2 173.4(8) .
O3 Mn3 O17 92.5(8) .
O13 Mn3 O17 93.9(8) .
O2 Mn3 O17 90.9(8) .
O3 Mn3 O4 82.7(8) .
O13 Mn3 O4 93.1(8) .
O2 Mn3 O4 82.4(8) .
O17 Mn3 O4 171.6(8) .
O3 Mn3 N3 170.4(9) .
O13 Mn3 N3 78.7(9) .
O2 Mn3 N3 97.3(9) .
O17 Mn3 N3 85.2(8) .
O4 Mn3 N3 100.7(8) .
O3 Mn3 Mn1 41.0(6) .
O13 Mn3 Mn1 92.6(6) .
O2 Mn3 Mn1 87.2(6) .
O17 Mn3 Mn1 133.3(6) .
O4 Mn3 Mn1 41.7(5) .
N3 Mn3 Mn1 141.4(6) .
O3 Mn3 Mn2 87.3(6) .
O13 Mn3 Mn2 135.1(6) .
O2 Mn3 Mn2 40.1(6) .
O17 Mn3 Mn2 130.9(6) .
O4 Mn3 Mn2 42.3(5) .
N3 Mn3 Mn2 101.3(7) .
Mn1 Mn3 Mn2 59.30(16) .
O3 Mn3 Ca1 48.8(6) .
O13 Mn3 Ca1 139.5(6) .
O2 Mn3 Ca1 45.9(5) .
O17 Mn3 Ca1 79.8(6) .
O4 Mn3 Ca1 92.0(5) .
N3 Mn3 Ca1 139.3(7) .
Mn1 Mn3 Ca1 65.93(17) .
Mn2 Mn3 Ca1 63.75(17) .
Mn3 O3 Mn1 98.9(8) .
Mn3 O3 Ca1 96.7(8) .
Mn1 O3 Ca1 99.2(8) .
Mn1 O4 Mn3 95.8(8) .
Mn1 O4 Mn2 94.7(7) .
Mn3 O4 Mn2 95.7(8) .
O14 Ca1 O2 138.8(7) .
O14 Ca1 O3 78.4(7) .
O2 Ca1 O3 67.7(6) .
O14 Ca1 O1 77.7(6) .
O2 Ca1 O1 67.2(6) .
O3 Ca1 O1 64.9(6) .
O14 Ca1 N7 115.2(8) .
O2 Ca1 N7 70.8(7) .
O3 Ca1 N7 125.3(7) .
O1 Ca1 N7 67.2(7) .
O14 Ca1 N10 120.7(8) .
O2 Ca1 N10 67.3(7) .
O3 Ca1 N10 67.8(7) .
O1 Ca1 N10 123.4(6) .
N7 Ca1 N10 124.1(8) .
O14 Ca1 N9 95.7(8) .
O2 Ca1 N9 119.4(8) .
O3 Ca1 N9 115.6(8) .
O1 Ca1 N9 173.2(8) .
N7 Ca1 N9 115.1(8) .
N10 Ca1 N9 61.3(8) .
O14 Ca1 N8 85.4(8) .
O2 Ca1 N8 127.5(8) .
O3 Ca1 N8 163.8(8) .
O1 Ca1 N8 112.8(7) .
N7 Ca1 N8 63.1(7) .
N10 Ca1 N8 121.1(8) .
N9 Ca1 N8 64.6(8) .
O14 Ca1 C71 17.4(6) .
O2 Ca1 C71 121.3(7) .
O3 Ca1 C71 65.0(7) .
O1 Ca1 C71 62.6(6) .
N7 Ca1 C71 112.6(8) .
N10 Ca1 C71 120.2(8) .
N9 Ca1 C71 111.2(8) .
N8 Ca1 C71 99.3(8) .
O14 Ca1 Mn2 112.1(5) .
O2 Ca1 Mn2 34.7(5) .
O3 Ca1 Mn2 70.0(4) .
O1 Ca1 Mn2 34.6(4) .
N7 Ca1 Mn2 55.6(5) .
N10 Ca1 Mn2 100.4(5) .
N9 Ca1 Mn2 152.1(7) .
N8 Ca1 Mn2 118.1(6) .
C71 Ca1 Mn2 96.1(5) .
O14 Ca1 Mn3 112.4(5) .
O2 Ca1 Mn3 34.9(5) .
O3 Ca1 Mn3 34.5(4) .
O1 Ca1 Mn3 69.0(4) .
N7 Ca1 Mn3 103.4(5) .
N10 Ca1 Mn3 54.4(5) .
N9 Ca1 Mn3 115.6(6) .
N8 Ca1 Mn3 161.6(6) .
C71 Ca1 Mn3 97.5(5) .
Mn2 Ca1 Mn3 52.39(15) .
O14 Ca1 Mn1 69.5(5) .
O2 Ca1 Mn1 69.2(5) .
O3 Ca1 Mn1 34.0(4) .
O1 Ca1 Mn1 32.0(4) .
N7 Ca1 Mn1 98.2(5) .
N10 Ca1 Mn1 99.8(5) .
N9 Ca1 Mn1 146.7(7) .
N8 Ca1 Mn1 139.0(6) .
C71 Ca1 Mn1 52.1(5) .
Mn2 Ca1 Mn1 50.83(13) .
Mn3 Ca1 Mn1 51.13(14) .
C6 C1 C2 118(3) .
C6 C1 C17 124(3) .
C2 C1 C17 118(3) .
C3 C2 C1 122(3) .
C3 C2 H2 119.1 .
C1 C2 H2 119.1 .
C4 C3 C2 119(3) .
C4 C3 C27 116(3) .
C2 C3 C27 123(3) .
C3 C4 C5 123(3) .
C3 C4 H4 118.3 .
C5 C4 H4 118.3 .
C6 C5 C4 114(3) .
C6 C5 C37 122(3) .
C4 C5 C37 123(3) .
C1 C6 C5 124(3) .
C1 C6 H6 118.2 .
C5 C6 H6 118.2 .
C11 O11 Mn1 117.8(17) .
O11 C11 C46 108(2) .
O11 C11 C41 109(2) .
C46 C11 C41 110(2) .
O11 C11 C12 106(2) .
C46 C11 C12 111(2) .
C41 C11 C12 112(2) .
C17 C12 C13 121(3) .
C17 C12 C11 121(3) .
C13 C12 C11 117(2) .
C14 C13 C12 120(3) .
C14 C13 H13 120.1 .
C12 C13 H13 120.1 .
C15 C14 C13 119(3) .
C15 C14 H14 120.7 .
C13 C14 H14 120.7 .
C16 C15 C14 121(3) .
C16 C15 H15 119.5 .
C14 C15 H15 119.5 .
C15 C16 C17 123(3) .
C15 C16 H16 118.6 .
C17 C16 H16 118.6 .
C16 C17 C12 117(3) .
C16 C17 C1 114(2) .
C12 C17 C1 128(3) .
N1 C41 C42 121(3) .
N1 C41 C11 115(2) .
C42 C41 C11 124(3) .
C43 C42 C41 120(3) .
C43 C42 H42 120.2 .
C41 C42 H42 120.2 .
C44 C43 C42 120(3) .
C44 C43 H43 120.0 .
C42 C43 H43 120.0 .
C43 C44 C45 119(3) .
C43 C44 H44 120.4 .
C45 C44 H44 120.4 .
N1 C45 C44 123(3) .
N1 C45 H45 118.4 .
C44 C45 H45 118.4 .
C45 N1 C41 117(2) .
C45 N1 Mn1 130(2) .
C41 N1 Mn1 113(2) .
N4 C46 C47 117(3) .
N4 C46 C11 120(3) .
C47 C46 C11 122(3) .
C48 C47 C46 122(3) .
C48 C47 H47 119.2 .
C46 C47 H47 119.2 .
C47 C48 C49 121(3) .
C47 C48 H48 119.5 .
C49 C48 H48 119.5 .
C48 C49 C50 116(3) .
C48 C49 H49 122.0 .
C50 C49 H49 122.0 .
N4 C50 C49 125(3) .
N4 C50 H50 117.6 .
C49 C50 H50 117.6 .
C50 N4 C46 120(3) .
C21 O12 Mn2 120.8(19) .
C21 O12 Ag1 116.3(17) .
Mn2 O12 Ag1 86.5(7) .
O12 C21 C51 105(2) .
O12 C21 C56 110(3) .
C51 C21 C56 110(3) .
O12 C21 C22 106(3) .
C51 C21 C22 112(3) .
C56 C21 C22 113(2) .
C23 C22 C27 117(3) .
C23 C22 C21 120(3) .
C27 C22 C21 123(3) .
C24 C23 C22 121(3) .
C24 C23 H23 119.7 .
C22 C23 H23 119.7 .
C25 C24 C23 124(3) .
C25 C24 H24 117.9 .
C23 C24 H24 117.9 .
C24 C25 C26 117(3) .
C24 C25 H25 121.4 .
C26 C25 H25 121.4 .
C27 C26 C25 121(3) .
C27 C26 H26 119.5 .
C25 C26 H26 119.5 .
C26 C27 C22 119(3) .
C26 C27 C3 114(3) .
C22 C27 C3 128(2) .
N2 C51 C52 118(3) .
N2 C51 C21 119(3) .
C52 C51 C21 123(3) .
C53 C52 C51 118(3) .
C53 C52 H52 120.9 .
C51 C52 H52 120.9 .
C54 C53 C52 119(3) .
C54 C53 H53 120.7 .
C52 C53 H53 120.7 .
C53 C54 C55 124(3) .
C53 C54 H54 118.2 .
C55 C54 H54 118.2 .
N2 C55 C54 117(3) .
N2 C55 H55 121.4 .
C54 C55 H55 121.4 .
C51 N2 C55 124(3) .
C51 N2 Mn2 113(2) .
C55 N2 Mn2 122.9(19) .
C57 C56 N5 120(4) .
C57 C56 C21 121(4) .
N5 C56 C21 118(4) .
C58 C57 C56 129(5) .
C58 C57 H57 115.5 .
C56 C57 H57 115.5 .
C57 C58 C59 113(5) .
C57 C58 H58 123.6 .
C59 C58 H58 123.6 .
C60 C59 C58 118(4) .
C60 C59 H59 121.0 .
C58 C59 H59 121.0 .
N5 C60 C59 124(5) .
N5 C60 H60 117.8 .
C59 C60 H60 117.8 .
C60 N5 C56 115(4) .
C60 N5 Ag1 117(3) .
C56 N5 Ag1 121(3) .
C31 O13 Mn3 117.9(17) .
O13 C31 C61 111(3) .
O13 C31 C66 108(2) .
C61 C31 C66 112(3) .
O13 C31 C32 107(2) .
C61 C31 C32 111(2) .
C66 C31 C32 107(2) .
C37 C32 C33 123(3) .
C37 C32 C31 117(3) .
C33 C32 C31 119(3) .
C32 C33 C34 122(3) .
C32 C33 H33 118.9 .
C34 C33 H33 118.9 .
C35 C34 C33 115(3) .
C35 C34 H34 122.7 .
C33 C34 H34 122.7 .
C36 C35 C34 122(3) .
C36 C35 H35 119.2 .
C34 C35 H35 119.2 .
C35 C36 C37 121(3) .
C35 C36 H36 119.6 .
C37 C36 H36 119.6 .
C32 C37 C36 117(3) .
C32 C37 C5 132(3) .
C36 C37 C5 111(3) .
N3 C61 C62 121(3) .
N3 C61 C31 117(3) .
C62 C61 C31 122(3) .
C61 C62 C63 120(3) .
C61 C62 H62 120.2 .
C63 C62 H62 120.2 .
C64 C63 C62 116(3) .
C64 C63 H63 121.9 .
C62 C63 H63 121.9 .
C65 C64 C63 119(3) .
C65 C64 H64 120.4 .
C63 C64 H64 120.4 .
N3 C65 C64 122(3) .
N3 C65 H65 119.0 .
C64 C65 H65 119.0 .
C65 N3 C61 122(3) .
C65 N3 Mn3 129(2) .
C61 N3 Mn3 109(2) .
N6 C66 C67 125(3) .
N6 C66 C31 115(3) .
C67 C66 C31 120(3) .
C66 C67 C68 120(3) .
C66 C67 H67 120.0 .
C68 C67 H67 120.0 .
C69 C68 C67 116(4) .
C69 C68 H68 122.1 .
C67 C68 H68 122.1 .
C68 C69 C70 119(3) .
C68 C69 H69 120.3 .
C70 C69 H69 120.3 .
N6 C70 C69 125(3) .
N6 C70 H70 117.7 .
C69 C70 H70 117.7 .
C70 N6 C66 115(3) .
C71 O14 Ca1 129.5(17) .
O15 C71 O14 132(3) .
O15 C71 C72 112(3) .
O14 C71 C72 116(2) .
O15 C71 Ca1 99.5(17) .
O14 C71 Ca1 33.1(13) .
C72 C71 Ca1 148.0(18) .
C71 C72 H72A 109.5 .
C71 C72 H72B 109.5 .
H72A C72 H72B 109.5 .
C71 C72 H72C 109.5 .
H72A C72 H72C 109.5 .
H72B C72 H72C 109.5 .
C71 O15 Mn1 125.4(19) .
N7 O16 Mn2 111.4(15) .
C74 N7 O16 117(2) .
C74 N7 Ca1 127(2) .
O16 N7 Ca1 115.2(14) .
C74 C73 H73A 109.5 .
C74 C73 H73B 109.5 .
H73A C73 H73B 109.5 .
C74 C73 H73C 109.5 .
H73A C73 H73C 109.5 .
H73B C73 H73C 109.5 .
N7 C74 C73 125(3) .
N7 C74 C75 114(3) .
C73 C74 C75 120(2) .
N8 C75 C74 117(2) .
N8 C75 H75A 108.0 .
C74 C75 H75A 108.0 .
N8 C75 H75B 108.0 .
C74 C75 H75B 108.0 .
H75A C75 H75B 107.3 .
C77 N8 C75 118(3) .
C77 N8 C76 103(2) .
C75 N8 C76 106(3) .
C77 N8 Ca1 115(2) .
C75 N8 Ca1 109.0(16) .
C76 N8 Ca1 104.2(16) .
N8 C76 H76A 109.5 .
N8 C76 H76B 109.5 .
H76A C76 H76B 109.5 .
N8 C76 H76C 109.5 .
H76A C76 H76C 109.5 .
H76B C76 H76C 109.5 .
N8 C77 C78 109(3) .
N8 C77 H77A 109.9 .
C78 C77 H77A 109.9 .
N8 C77 H77B 109.9 .
C78 C77 H77B 109.9 .
H77A C77 H77B 108.3 .
C77 C78 N9 118(3) .
C77 C78 H78A 107.8 .
N9 C78 H78A 107.8 .
C77 C78 H78B 107.8 .
N9 C78 H78B 107.8 .
H78A C78 H78B 107.1 .
C80 N9 C79 108(3) .
C80 N9 C78 113(3) .
C79 N9 C78 114(3) .
C80 N9 Ca1 115.2(18) .
C79 N9 Ca1 99.1(18) .
C78 N9 Ca1 108(2) .
N9 C79 H79A 109.5 .
N9 C79 H79B 109.5 .
H79A C79 H79B 109.5 .
N9 C79 H79C 109.5 .
H79A C79 H79C 109.5 .
H79B C79 H79C 109.5 .
N9 C80 C81 116(3) .
N9 C80 H80A 108.3 .
C81 C80 H80A 108.3 .
N9 C80 H80B 108.3 .
C81 C80 H80B 108.3 .
H80A C80 H80B 107.4 .
N10 C81 C82 127(3) .
N10 C81 C80 110(3) .
C82 C81 C80 122(3) .
C81 N10 O17 112(2) .
C81 N10 Ca1 131(2) .
O17 N10 Ca1 117.1(16) .
C81 C82 H82A 109.5 .
C81 C82 H82B 109.5 .
H82A C82 H82B 109.5 .
C81 C82 H82C 109.5 .
H82A C82 H82C 109.5 .
H82B C82 H82C 109.5 .
N10 O17 Mn3 108.7(16) .
S1T O1T Ag1 118.7(19) .
O1T S1T O3T 117(3) .
O1T S1T C1T 108(4) .
O3T S1T C1T 104(3) .
O1T S1T O2T 104(2) .
O3T S1T O2T 121(3) .
C1T S1T O2T 101(3) .
F3T C1T S1T 123(7) .
F3T C1T F2T 94(6) .
S1T C1T F2T 127(5) .
F3T C1T F1T 98(5) .
S1T C1T F1T 118(5) .
F2T C1T F1T 89(5) .
Cl2S C1S Cl1S 106(3) .
Cl2S C1S H1S1 110.6 .
Cl1S C1S H1S1 110.6 .
Cl2S C1S H1S2 110.6 .
Cl1S C1S H1S2 110.6 .
H1S1 C1S H1S2 108.7 .
Cl4S C2S Cl3S 105(3) .
Cl4S C2S H2S1 110.6 .
Cl3S C2S H2S1 110.6 .
Cl4S C2S H2S2 110.6 .
Cl3S C2S H2S2 110.6 .
H2S1 C2S H2S2 108.8 .
C2S Cl3S C2S 105(3) 2_556
Cl4S Cl4S C2S 106(2) 2_556
C1U O1U C3U 105(8) .
O1U C1U C2U 124(8) .
O1U C1U H1U1 106.2 .
C2U C1U H1U1 106.2 .
O1U C1U H1U2 106.2 .
C2U C1U H1U2 106.2 .
H1U1 C1U H1U2 106.4 .
C1U C2U H2U1 109.5 .
C1U C2U H2U2 109.5 .
H2U1 C2U H2U2 109.5 .
C1U C2U H2U3 109.5 .
H2U1 C2U H2U3 109.5 .
H2U2 C2U H2U3 109.5 .
O1U C3U C4U 122(7) .
O1U C3U H3U1 106.8 .
C4U C3U H3U1 106.8 .
O1U C3U H3U2 106.8 .
C4U C3U H3U2 106.8 .
H3U1 C3U H3U2 106.7 .
C3U C4U H4U1 109.5 .
C3U C4U H4U2 109.5 .
H4U1 C4U H4U2 109.5 .
C3U C4U H4U3 109.5 .
H4U1 C4U H4U3 109.5 .
H4U2 C4U H4U3 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N5 2.33(4) .
Ag1 O1T 2.36(3) .
Ag1 O2 2.46(2) .
Ag1 O12 2.58(2) .
Ag1 Mn2 3.108(5) .
Mn1 O1 1.788(17) .
Mn1 O3 1.879(19) .
Mn1 O4 1.894(17) .
Mn1 O11 1.913(18) .
Mn1 O15 1.965(17) .
Mn1 N1 2.05(2) .
Mn1 Mn2 2.814(6) .
Mn1 Mn3 2.831(7) .
Mn1 Ca1 3.320(7) .
O1 Mn2 1.843(17) .
O1 Ca1 2.507(18) .
Mn2 O2 1.87(2) .
Mn2 O12 1.899(19) .
Mn2 O16 1.910(17) .
Mn2 O4 1.932(18) .
Mn2 N2 2.07(2) .
Mn2 Mn3 2.857(7) .
Mn2 Ca1 3.235(7) .
O2 Mn3 1.877(19) .
O2 Ca1 2.356(18) .
Mn3 O3 1.846(19) .
Mn3 O13 1.877(18) .
Mn3 O17 1.91(2) .
Mn3 O4 1.922(19) .
Mn3 N3 2.17(2) .
Mn3 Ca1 3.238(7) .
O3 Ca1 2.454(18) .
Ca1 O14 2.28(2) .
Ca1 N7 2.53(3) .
Ca1 N10 2.57(3) .
Ca1 N9 2.72(3) .
Ca1 N8 2.73(2) .
Ca1 C71 3.22(3) .
C1 C6 1.37(4) .
C1 C2 1.44(4) .
C1 C17 1.50(4) .
C2 C3 1.38(4) .
C2 H2 0.9500 .
C3 C4 1.36(4) .
C3 C27 1.53(4) .
C4 C5 1.45(4) .
C4 H4 0.9500 .
C5 C6 1.45(4) .
C5 C37 1.48(4) .
C6 H6 0.9500 .
O11 C11 1.43(3) .
C11 C46 1.48(4) .
C11 C41 1.50(4) .
C11 C12 1.59(4) .
C12 C17 1.38(3) .
C12 C13 1.41(4) .
C13 C14 1.36(4) .
C13 H13 0.9500 .
C14 C15 1.36(4) .
C14 H14 0.9500 .
C15 C16 1.35(4) .
C15 H15 0.9500 .
C16 C17 1.36(4) .
C16 H16 0.9500 .
C41 N1 1.38(3) .
C41 C42 1.38(4) .
C42 C43 1.37(4) .
C42 H42 0.9500 .
C43 C44 1.33(4) .
C43 H43 0.9500 .
C44 C45 1.38(4) .
C44 H44 0.9500 .
C45 N1 1.34(3) .
C45 H45 0.9500 .
C46 N4 1.36(3) .
C46 C47 1.37(4) .
C47 C48 1.34(3) .
C47 H47 0.9500 .
C48 C49 1.35(4) .
C48 H48 0.9500 .
C49 C50 1.36(4) .
C49 H49 0.9500 .
C50 N4 1.31(3) .
C50 H50 0.9500 .
O12 C21 1.42(4) .
C21 C51 1.47(4) .
C21 C56 1.55(4) .
C21 C22 1.57(4) .
C22 C23 1.36(4) .
C22 C27 1.44(4) .
C23 C24 1.33(4) .
C23 H23 0.9500 .
C24 C25 1.32(4) .
C24 H24 0.9500 .
C25 C26 1.39(4) .
C25 H25 0.9500 .
C26 C27 1.37(4) .
C26 H26 0.9500 .
C51 N2 1.32(3) .
C51 C52 1.45(4) .
C52 C53 1.44(4) .
C52 H52 0.9500 .
C53 C54 1.32(4) .
C53 H53 0.9500 .
C54 C55 1.39(4) .
C54 H54 0.9500 .
C55 N2 1.38(3) .
C55 H55 0.9500 .
C56 C57 1.31(5) .
C56 N5 1.34(5) .
C57 C58 1.26(4) .
C57 H57 0.9500 .
C58 C59 1.41(6) .
C58 H58 0.9500 .
C59 C60 1.39(6) .
C59 H59 0.9500 .
C60 N5 1.29(4) .
C60 H60 0.9500 .
O13 C31 1.38(3) .
C31 C61 1.45(4) .
C31 C66 1.55(4) .
C31 C32 1.63(4) .
C32 C37 1.32(4) .
C32 C33 1.37(4) .
C33 C34 1.45(4) .
C33 H33 0.9500 .
C34 C35 1.42(4) .
C34 H34 0.9500 .
C35 C36 1.38(4) .
C35 H35 0.9500 .
C36 C37 1.47(4) .
C36 H36 0.9500 .
C61 N3 1.33(3) .
C61 C62 1.35(4) .
C62 C63 1.49(4) .
C62 H62 0.9500 .
C63 C64 1.40(4) .
C63 H63 0.9500 .
C64 C65 1.38(4) .
C64 H64 0.9500 .
C65 N3 1.33(3) .
C65 H65 0.9500 .
C66 N6 1.32(4) .
C66 C67 1.38(4) .
C67 C68 1.42(4) .
C67 H67 0.9500 .
C68 C69 1.31(4) .
C68 H68 0.9500 .
C69 C70 1.46(4) .
C69 H69 0.9500 .
C70 N6 1.31(4) .
C70 H70 0.9500 .
O14 C71 1.25(3) .
C71 O15 1.25(3) .
C71 C72 1.59(4) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
O16 N7 1.41(3) .
N7 C74 1.28(3) .
C73 C74 1.51(4) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C75 1.53(4) .
C75 N8 1.45(4) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
N8 C77 1.36(4) .
N8 C76 1.51(4) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 C78 1.42(4) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 N9 1.53(4) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
N9 C80 1.41(4) .
N9 C79 1.49(4) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 C81 1.59(4) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 N10 1.30(4) .
C81 C82 1.41(4) .
N10 O17 1.42(3) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
O1T S1T 1.39(3) .
O2T S1T 1.51(4) .
O3T S1T 1.44(4) .
S1T C1T 1.46(8) .
C1T F3T 1.36(6) .
C1T F2T 1.51(8) .
C1T F1T 1.53(7) .
C1S Cl2S 1.73(3) .
C1S Cl1S 1.73(3) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S Cl4S 1.74(3) .
C2S Cl3S 1.74(3) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
Cl3S C2S 1.74(3) 2_556
Cl4S Cl4S 1.60(5) 2_556
O1U C1U 1.42(6) .
O1U C3U 1.43(6) .
C1U C2U 1.51(9) .
C1U H1U1 0.9900 .
C1U H1U2 0.9900 .
C2U H2U1 0.9800 .
C2U H2U2 0.9800 .
C2U H2U3 0.9800 .
C3U C4U 1.51(9) .
C3U H3U1 0.9900 .
C3U H3U2 0.9900 .
C4U H4U1 0.9800 .
C4U H4U2 0.9800 .
C4U H4U3 0.9800 .
