#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179809 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/05/7010589.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_7010589
loop_
_publ_author_name
'Anderson, Kirsty M.'
'Connelly, Neil G.'
'Goodwin, Nicholas J.'
'Lewis, Gareth R.'
'Moreno, Maria Teresa'
'Orpen, A. Guy'
'Wood, Andrew J.'
_publ_section_title
;
 Cyanide-bridged complexes with Sn(II)Mn(I), Sn(II)Mn(II), Sn(IV)Mn(I)
 and Sn(IV)Mn(II) oxidation states †
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1421
_journal_paper_doi               10.1039/b100721l
_journal_year                    2001
_chemical_formula_sum            'C52 H44 Cl2 Mn N O P4 Sn'
_chemical_formula_weight         1067.29
_chemical_name_systematic
; 

? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.10(2)
_cell_angle_beta                 93.75(3)
_cell_angle_gamma                96.05(3)
_cell_formula_units_Z            4
_cell_length_a                   13.344(5)
_cell_length_b                   18.923(6)
_cell_length_c                   19.166(4)
_cell_measurement_reflns_used    456
_cell_measurement_temperature    173(2)
_cell_volume                     4801(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41179
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.754961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         16786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0303P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                12070
_reflns_number_total             16786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100721l.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.696693(18) 0.239339(14) 0.844346(11) 0.03650(7) Uani 1 1 d . . .
Cl1 Cl 0.77940(7) 0.13350(6) 0.87797(5) 0.0521(3) Uani 1 1 d . . .
Cl2 Cl 0.82947(7) 0.32755(6) 0.89842(5) 0.0564(3) Uani 1 1 d . . .
Mn1 Mn 0.44663(3) 0.24587(2) 1.04297(2) 0.01757(10) Uani 1 1 d . . .
N1 N 0.61736(19) 0.23412(14) 0.94170(13) 0.0282(6) Uani 1 1 d . . .
P1 P 0.54020(6) 0.33025(4) 1.11224(4) 0.01951(18) Uani 1 1 d . . .
P2 P 0.41058(6) 0.35221(4) 1.00010(4) 0.01970(18) Uani 1 1 d . . .
P3 P 0.36372(6) 0.15862(4) 0.97127(4) 0.02005(18) Uani 1 1 d . . .
P4 P 0.48200(6) 0.14110(4) 1.09117(4) 0.01986(18) Uani 1 1 d . . .
O1 O 0.26856(16) 0.25192(12) 1.12716(11) 0.0339(6) Uani 1 1 d . . .
C1 C 0.5551(2) 0.23942(15) 0.98053(14) 0.0205(7) Uani 1 1 d . . .
C2 C 0.3394(2) 0.24933(15) 1.09542(15) 0.0217(7) Uani 1 1 d . . .
C3 C 0.4831(2) 0.40615(15) 1.07190(15) 0.0243(7) Uani 1 1 d . . .
H3A H 0.4400 0.4283 1.1027 0.029 Uiso 1 1 calc R . .
H3B H 0.5330 0.4416 1.0551 0.029 Uiso 1 1 calc R . .
C4 C 0.6768(2) 0.35566(16) 1.11290(15) 0.0243(7) Uani 1 1 d . . .
C5 C 0.7163(2) 0.42074(17) 1.14304(16) 0.0338(8) Uani 1 1 d . . .
H5A H 0.6729 0.4511 1.1605 0.041 Uiso 1 1 calc R . .
C6 C 0.8193(3) 0.4411(2) 1.14759(19) 0.0485(10) Uani 1 1 d . . .
H6A H 0.8446 0.4848 1.1683 0.058 Uiso 1 1 calc R . .
C7 C 0.8848(3) 0.3967(2) 1.12147(19) 0.0502(11) Uani 1 1 d . . .
H7A H 0.9540 0.4103 1.1249 0.060 Uiso 1 1 calc R . .
C8 C 0.8469(3) 0.3325(2) 1.09044(18) 0.0453(10) Uani 1 1 d . . .
H8A H 0.8907 0.3031 1.0719 0.054 Uiso 1 1 calc R . .
C9 C 0.7429(2) 0.31101(19) 1.08646(16) 0.0348(8) Uani 1 1 d . . .
H9A H 0.7180 0.2671 1.0663 0.042 Uiso 1 1 calc R . .
C10 C 0.5211(2) 0.33465(15) 1.20586(14) 0.0228(7) Uani 1 1 d . . .
C11 C 0.5919(3) 0.30824(17) 1.25227(16) 0.0330(8) Uani 1 1 d . . .
H11A H 0.6522 0.2956 1.2366 0.040 Uiso 1 1 calc R . .
C12 C 0.5719(3) 0.30085(19) 1.32246(17) 0.0429(10) Uani 1 1 d . . .
H12A H 0.6194 0.2835 1.3535 0.051 Uiso 1 1 calc R . .
C13 C 0.4826(3) 0.31897(19) 1.34648(18) 0.0470(10) Uani 1 1 d . . .
H13A H 0.4692 0.3125 1.3931 0.056 Uiso 1 1 calc R . .
C14 C 0.4136(3) 0.34661(18) 1.30127(18) 0.0417(9) Uani 1 1 d . . .
H14A H 0.3542 0.3601 1.3177 0.050 Uiso 1 1 calc R . .
C15 C 0.4318(2) 0.35459(17) 1.23102(16) 0.0320(8) Uani 1 1 d . . .
H15A H 0.3845 0.3732 1.2008 0.038 Uiso 1 1 calc R . .
C16 C 0.4599(2) 0.39002(15) 0.91995(15) 0.0235(7) Uani 1 1 d . . .
C17 C 0.3962(3) 0.40723(16) 0.86370(15) 0.0321(8) Uani 1 1 d . . .
H17A H 0.3266 0.4019 0.8667 0.038 Uiso 1 1 calc R . .
C18 C 0.4382(3) 0.43280(18) 0.80209(17) 0.0433(10) Uani 1 1 d . . .
H18A H 0.3958 0.4444 0.7645 0.052 Uiso 1 1 calc R . .
C19 C 0.5413(3) 0.44068(18) 0.79703(18) 0.0460(10) Uani 1 1 d . . .
H19A H 0.5681 0.4583 0.7565 0.055 Uiso 1 1 calc R . .
C20 C 0.6044(3) 0.42258(17) 0.85162(18) 0.0402(9) Uani 1 1 d . . .
H20A H 0.6739 0.4272 0.8478 0.048 Uiso 1 1 calc R . .
C21 C 0.5643(3) 0.39724(16) 0.91288(16) 0.0304(8) Uani 1 1 d . . .
H21A H 0.6076 0.3849 0.9496 0.037 Uiso 1 1 calc R . .
C22 C 0.2829(2) 0.37926(16) 0.99850(14) 0.0221(7) Uani 1 1 d . . .
C23 C 0.2659(2) 0.44935(17) 1.01196(16) 0.0320(8) Uani 1 1 d . . .
H23A H 0.3206 0.4837 1.0213 0.038 Uiso 1 1 calc R . .
C24 C 0.1688(3) 0.46868(19) 1.01168(18) 0.0416(9) Uani 1 1 d . . .
H24A H 0.1585 0.5155 1.0220 0.050 Uiso 1 1 calc R . .
C25 C 0.0869(3) 0.4185(2) 0.99610(18) 0.0410(9) Uani 1 1 d . . .
H25A H 0.0217 0.4317 0.9948 0.049 Uiso 1 1 calc R . .
C26 C 0.1021(2) 0.3493(2) 0.98262(17) 0.0386(9) Uani 1 1 d . . .
H26A H 0.0469 0.3155 0.9727 0.046 Uiso 1 1 calc R . .
C27 C 0.2000(2) 0.32900(18) 0.98359(15) 0.0309(8) Uani 1 1 d . . .
H27A H 0.2097 0.2819 0.9743 0.037 Uiso 1 1 calc R . .
C28 C 0.4240(2) 0.08598(15) 1.01564(14) 0.0233(7) Uani 1 1 d . . .
H28A H 0.3751 0.0480 1.0291 0.028 Uiso 1 1 calc R . .
H28B H 0.4737 0.0668 0.9880 0.028 Uiso 1 1 calc R . .
C29 C 0.3880(2) 0.15082(16) 0.87842(14) 0.0218(7) Uani 1 1 d . . .
C30 C 0.3956(2) 0.21122(18) 0.83851(16) 0.0341(8) Uani 1 1 d . . .
H30A H 0.3859 0.2549 0.8586 0.041 Uiso 1 1 calc R . .
C31 C 0.4177(3) 0.2071(2) 0.76877(17) 0.0438(10) Uani 1 1 d . . .
H31A H 0.4230 0.2480 0.7425 0.053 Uiso 1 1 calc R . .
C32 C 0.4317(3) 0.1426(2) 0.73857(17) 0.0415(9) Uani 1 1 d . . .
H32A H 0.4469 0.1398 0.6920 0.050 Uiso 1 1 calc R . .
C33 C 0.4232(3) 0.08233(19) 0.77773(16) 0.0398(9) Uani 1 1 d . . .
H33A H 0.4328 0.0388 0.7574 0.048 Uiso 1 1 calc R . .
C34 C 0.4004(2) 0.08573(17) 0.84710(16) 0.0312(8) Uani 1 1 d . . .
H34A H 0.3934 0.0445 0.8727 0.037 Uiso 1 1 calc R . .
C35 C 0.2276(2) 0.13239(16) 0.97102(15) 0.0252(7) Uani 1 1 d . . .
C36 C 0.1859(3) 0.10122(18) 1.02927(17) 0.0357(8) Uani 1 1 d . . .
H36A H 0.2277 0.0911 1.0677 0.043 Uiso 1 1 calc R . .
C37 C 0.0822(3) 0.0853(2) 1.0299(2) 0.0548(11) Uani 1 1 d . . .
H37A H 0.0547 0.0637 1.0686 0.066 Uiso 1 1 calc R . .
C38 C 0.0197(3) 0.1012(2) 0.9736(2) 0.0610(12) Uani 1 1 d . . .
H38A H -0.0499 0.0907 0.9745 0.073 Uiso 1 1 calc R . .
C39 C 0.0600(3) 0.1328(2) 0.91581(19) 0.0489(10) Uani 1 1 d . . .
H39A H 0.0177 0.1441 0.8781 0.059 Uiso 1 1 calc R . .
C40 C 0.1634(2) 0.14750(18) 0.91434(17) 0.0357(8) Uani 1 1 d . . .
H40A H 0.1905 0.1678 0.8750 0.043 Uiso 1 1 calc R . .
C41 C 0.6089(2) 0.11185(15) 1.10718(15) 0.0221(7) Uani 1 1 d . . .
C42 C 0.6666(2) 0.09754(16) 1.05085(16) 0.0267(7) Uani 1 1 d . . .
H42A H 0.6412 0.1041 1.0053 0.032 Uiso 1 1 calc R . .
C43 C 0.7605(2) 0.07388(17) 1.06235(17) 0.0337(8) Uani 1 1 d . . .
H43A H 0.7973 0.0635 1.0245 0.040 Uiso 1 1 calc R . .
C44 C 0.8003(3) 0.06549(19) 1.12969(19) 0.0417(9) Uani 1 1 d . . .
H44A H 0.8631 0.0489 1.1373 0.050 Uiso 1 1 calc R . .
C45 C 0.7459(3) 0.08199(18) 1.18584(18) 0.0396(9) Uani 1 1 d . . .
H45A H 0.7733 0.0777 1.2312 0.048 Uiso 1 1 calc R . .
C46 C 0.6509(2) 0.10492(16) 1.17486(16) 0.0297(8) Uani 1 1 d . . .
H46A H 0.6150 0.1157 1.2129 0.036 Uiso 1 1 calc R . .
C47 C 0.4198(2) 0.10677(16) 1.16830(15) 0.0234(7) Uani 1 1 d . . .
C48 C 0.3865(2) 0.03535(16) 1.17492(16) 0.0311(8) Uani 1 1 d . . .
H48A H 0.3905 0.0037 1.1378 0.037 Uiso 1 1 calc R . .
C49 C 0.3474(3) 0.01079(18) 1.23603(17) 0.0384(9) Uani 1 1 d . . .
H49A H 0.3242 -0.0370 1.2392 0.046 Uiso 1 1 calc R . .
C50 C 0.3426(2) 0.05632(18) 1.29224(17) 0.0360(9) Uani 1 1 d . . .
H50A H 0.3182 0.0393 1.3338 0.043 Uiso 1 1 calc R . .
C51 C 0.3744(2) 0.12751(18) 1.28631(16) 0.0344(8) Uani 1 1 d . . .
H51A H 0.3708 0.1588 1.3239 0.041 Uiso 1 1 calc R . .
C52 C 0.4120(2) 0.15294(17) 1.22451(15) 0.0285(8) Uani 1 1 d . . .
H52A H 0.4321 0.2012 1.2208 0.034 Uiso 1 1 calc R . .
Sn2 Sn 0.808132(17) 0.225918(13) 0.676607(11) 0.03379(7) Uani 1 1 d . . .
Cl11 Cl 0.69632(8) 0.31424(6) 0.63518(6) 0.0660(3) Uani 1 1 d . . .
Cl12 Cl 0.70609(7) 0.12315(5) 0.61859(5) 0.0537(3) Uani 1 1 d . . .
Mn2 Mn 1.07062(3) 0.25666(2) 0.48408(2) 0.01807(10) Uani 1 1 d . . .
N101 N 0.89566(19) 0.24415(13) 0.58452(13) 0.0276(6) Uani 1 1 d . . .
P11 P 1.02925(6) 0.36171(4) 0.43894(4) 0.02090(18) Uani 1 1 d . . .
P12 P 1.14224(6) 0.34350(4) 0.56060(4) 0.02067(18) Uani 1 1 d . . .
P13 P 1.11879(6) 0.15141(4) 0.52321(4) 0.02034(18) Uani 1 1 d . . .
P14 P 0.98523(6) 0.17159(4) 0.41237(4) 0.01967(18) Uani 1 1 d . . .
O101 O 1.24998(16) 0.26195(11) 0.39957(11) 0.0319(5) Uani 1 1 d . . .
C101 C 0.9601(2) 0.24968(14) 0.54600(14) 0.0197(7) Uani 1 1 d . . .
C102 C 1.1793(2) 0.26032(15) 0.43176(15) 0.0219(7) Uani 1 1 d . . .
C103 C 1.0795(2) 0.41552(16) 0.51801(15) 0.0254(7) Uani 1 1 d . . .
H10A H 1.1269 0.4557 0.5073 0.030 Uiso 1 1 calc R . .
H10B H 1.0266 0.4314 0.5448 0.030 Uiso 1 1 calc R . .
C104 C 0.9022(2) 0.38977(15) 0.42162(15) 0.0224(7) Uani 1 1 d . . .
C105 C 0.8693(2) 0.41563(17) 0.35739(16) 0.0324(8) Uani 1 1 d . . .
H10C H 0.9111 0.4169 0.3204 0.039 Uiso 1 1 calc R . .
C106 C 0.7739(3) 0.43969(19) 0.34828(18) 0.0418(9) Uani 1 1 d . . .
H10D H 0.7532 0.4575 0.3054 0.050 Uiso 1 1 calc R . .
C107 C 0.7106(2) 0.43725(18) 0.40201(18) 0.0388(9) Uani 1 1 d . . .
H10E H 0.6479 0.4544 0.3961 0.047 Uiso 1 1 calc R . .
C108 C 0.7408(2) 0.40916(17) 0.46468(18) 0.0345(8) Uani 1 1 d . . .
H10F H 0.6972 0.4062 0.5007 0.041 Uiso 1 1 calc R . .
C109 C 0.8348(2) 0.38537(16) 0.47475(16) 0.0274(7) Uani 1 1 d . . .
H10G H 0.8536 0.3662 0.5173 0.033 Uiso 1 1 calc R . .
C110 C 1.0952(2) 0.40057(16) 0.36529(15) 0.0249(7) Uani 1 1 d . . .
C111 C 1.1324(2) 0.47185(17) 0.36294(17) 0.0333(8) Uani 1 1 d . . .
H11B H 1.1282 0.5018 0.4015 0.040 Uiso 1 1 calc R . .
C112 C 1.1756(3) 0.49889(19) 0.30377(19) 0.0449(10) Uani 1 1 d . . .
H11C H 1.2016 0.5465 0.3034 0.054 Uiso 1 1 calc R . .
C113 C 1.1804(3) 0.4559(2) 0.24590(19) 0.0475(10) Uani 1 1 d . . .
H11D H 1.2075 0.4747 0.2059 0.057 Uiso 1 1 calc R . .
C114 C 1.1454(3) 0.3853(2) 0.24680(18) 0.0413(9) Uani 1 1 d . . .
H11E H 1.1495 0.3561 0.2077 0.050 Uiso 1 1 calc R . .
C115 C 1.1034(2) 0.35718(17) 0.30644(15) 0.0310(8) Uani 1 1 d . . .
H11F H 1.0807 0.3090 0.3071 0.037 Uiso 1 1 calc R . .
C116 C 1.1108(2) 0.34278(16) 0.65205(15) 0.0240(7) Uani 1 1 d . . .
C117 C 1.1280(3) 0.28331(18) 0.69014(16) 0.0367(9) Uani 1 1 d . . .
H11G H 1.1590 0.2470 0.6699 0.044 Uiso 1 1 calc R . .
C118 C 1.0992(3) 0.2774(2) 0.75870(18) 0.0498(10) Uani 1 1 d . . .
H11H H 1.1127 0.2376 0.7841 0.060 Uiso 1 1 calc R . .
C119 C 1.0515(3) 0.3292(2) 0.78881(18) 0.0539(11) Uani 1 1 d . . .
H11I H 1.0316 0.3246 0.8342 0.065 Uiso 1 1 calc R . .
C120 C 1.0333(3) 0.3881(2) 0.75161(18) 0.0507(11) Uani 1 1 d . . .
H12B H 1.0006 0.4235 0.7721 0.061 Uiso 1 1 calc R . .
C121 C 1.0630(3) 0.39591(19) 0.68359(16) 0.0374(9) Uani 1 1 d . . .
H12C H 1.0509 0.4365 0.6592 0.045 Uiso 1 1 calc R . .
C122 C 1.2774(2) 0.37327(16) 0.56439(15) 0.0245(7) Uani 1 1 d . . .
C123 C 1.3414(2) 0.36379(17) 0.62288(17) 0.0320(8) Uani 1 1 d . . .
H12D H 1.3144 0.3466 0.6635 0.038 Uiso 1 1 calc R . .
C124 C 1.4446(3) 0.3796(2) 0.62137(19) 0.0435(9) Uani 1 1 d . . .
H12E H 1.4868 0.3715 0.6603 0.052 Uiso 1 1 calc R . .
C125 C 1.4853(3) 0.4073(2) 0.5622(2) 0.0472(10) Uani 1 1 d . . .
H12F H 1.5547 0.4191 0.5618 0.057 Uiso 1 1 calc R . .
C126 C 1.4233(3) 0.41764(19) 0.50357(19) 0.0416(9) Uani 1 1 d . . .
H12G H 1.4510 0.4362 0.4636 0.050 Uiso 1 1 calc R . .
C127 C 1.3202(2) 0.40046(16) 0.50418(16) 0.0297(8) Uani 1 1 d . . .
H12H H 1.2788 0.4070 0.4644 0.036 Uiso 1 1 calc R . .
C128 C 1.0462(2) 0.09702(15) 0.45246(15) 0.0256(7) Uani 1 1 d . . .
H12I H 0.9978 0.0609 0.4699 0.031 Uiso 1 1 calc R . .
H12J H 1.0892 0.0755 0.4211 0.031 Uiso 1 1 calc R . .
C129 C 1.0824(2) 0.10918(15) 0.60491(15) 0.0230(7) Uani 1 1 d . . .
C130 C 0.9809(2) 0.08822(16) 0.61502(16) 0.0297(8) Uani 1 1 d . . .
H13B H 0.9319 0.0933 0.5792 0.036 Uiso 1 1 calc R . .
C131 C 0.9525(3) 0.05982(17) 0.67815(18) 0.0391(9) Uani 1 1 d . . .
H13C H 0.8849 0.0451 0.6840 0.047 Uiso 1 1 calc R . .
C132 C 1.0247(3) 0.05353(18) 0.73222(18) 0.0461(10) Uani 1 1 d . . .
H13D H 1.0057 0.0347 0.7744 0.055 Uiso 1 1 calc R . .
C133 C 1.1250(3) 0.07533(18) 0.72338(17) 0.0407(9) Uani 1 1 d . . .
H13E H 1.1733 0.0715 0.7600 0.049 Uiso 1 1 calc R . .
C134 C 1.1545(2) 0.10303(16) 0.66028(15) 0.0289(8) Uani 1 1 d . . .
H13F H 1.2223 0.1175 0.6549 0.035 Uiso 1 1 calc R . .
C135 C 1.2501(2) 0.13293(16) 0.51963(15) 0.0248(7) Uani 1 1 d . . .
C136 C 1.2777(2) 0.06828(17) 0.49571(16) 0.0311(8) Uani 1 1 d . . .
H13G H 1.2280 0.0323 0.4798 0.037 Uiso 1 1 calc R . .
C137 C 1.3791(3) 0.05710(19) 0.49542(17) 0.0393(9) Uani 1 1 d . . .
H13H H 1.3966 0.0140 0.4785 0.047 Uiso 1 1 calc R . .
C138 C 1.4534(3) 0.1090(2) 0.51981(17) 0.0397(9) Uani 1 1 d . . .
H13I H 1.5209 0.1007 0.5203 0.048 Uiso 1 1 calc R . .
C139 C 1.4276(2) 0.17350(19) 0.54359(17) 0.0360(8) Uani 1 1 d . . .
H13J H 1.4777 0.2088 0.5602 0.043 Uiso 1 1 calc R . .
C140 C 1.3265(2) 0.18550(18) 0.54266(16) 0.0310(8) Uani 1 1 d . . .
H14B H 1.3097 0.2295 0.5577 0.037 Uiso 1 1 calc R . .
C141 C 1.0064(2) 0.16999(16) 0.31941(14) 0.0236(7) Uani 1 1 d . . .
C142 C 1.0956(3) 0.15206(17) 0.29397(16) 0.0339(8) Uani 1 1 d . . .
H14C H 1.1430 0.1334 0.3241 0.041 Uiso 1 1 calc R . .
C143 C 1.1157(3) 0.1615(2) 0.22386(18) 0.0477(10) Uani 1 1 d . . .
H14D H 1.1757 0.1490 0.2074 0.057 Uiso 1 1 calc R . .
C144 C 1.0458(3) 0.1896(2) 0.17958(18) 0.0531(11) Uani 1 1 d . . .
H14E H 1.0592 0.1968 0.1331 0.064 Uiso 1 1 calc R . .
C145 C 0.9561(3) 0.2071(2) 0.20320(17) 0.0480(10) Uani 1 1 d . . .
H14F H 0.9090 0.2253 0.1725 0.058 Uiso 1 1 calc R . .
C146 C 0.9358(3) 0.19770(17) 0.27314(16) 0.0359(9) Uani 1 1 d . . .
H14G H 0.8754 0.2098 0.2890 0.043 Uiso 1 1 calc R . .
C147 C 0.8495(2) 0.14277(16) 0.40960(14) 0.0220(7) Uani 1 1 d . . .
C148 C 0.7798(2) 0.18723(17) 0.43084(15) 0.0279(8) Uani 1 1 d . . .
H14H H 0.8019 0.2323 0.4497 0.034 Uiso 1 1 calc R . .
C149 C 0.6771(3) 0.16422(19) 0.42382(17) 0.0388(9) Uani 1 1 d . . .
H14I H 0.6308 0.1937 0.4388 0.047 Uiso 1 1 calc R . .
C150 C 0.6432(3) 0.0979(2) 0.39478(17) 0.0388(9) Uani 1 1 d . . .
H15B H 0.5743 0.0833 0.3890 0.047 Uiso 1 1 calc R . .
C151 C 0.7123(3) 0.05374(19) 0.37448(16) 0.0369(9) Uani 1 1 d . . .
H15C H 0.6899 0.0088 0.3554 0.044 Uiso 1 1 calc R . .
C152 C 0.8153(2) 0.07574(17) 0.38223(15) 0.0302(8) Uani 1 1 d . . .
H15D H 0.8613 0.0452 0.3689 0.036 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 Cl1 89.98(7) . . ?
N1 Sn1 Cl2 91.10(8) . . ?
Cl1 Sn1 Cl2 96.34(5) . . ?
C2 Mn1 C1 175.65(13) . . ?
C2 Mn1 P1 91.47(10) . . ?
C1 Mn1 P1 92.50(9) . . ?
C2 Mn1 P3 92.38(10) . . ?
C1 Mn1 P3 83.71(9) . . ?
P1 Mn1 P3 175.80(3) . . ?
C2 Mn1 P2 86.96(10) . . ?
C1 Mn1 P2 92.42(9) . . ?
P1 Mn1 P2 74.02(4) . . ?
P3 Mn1 P2 107.86(4) . . ?
C2 Mn1 P4 91.20(10) . . ?
C1 Mn1 P4 89.56(9) . . ?
P1 Mn1 P4 104.10(4) . . ?
P3 Mn1 P4 74.14(4) . . ?
P2 Mn1 P4 177.32(3) . . ?
C1 N1 Sn1 160.4(2) . . ?
C10 P1 C4 100.91(14) . . ?
C10 P1 C3 107.12(14) . . ?
C4 P1 C3 104.40(14) . . ?
C10 P1 Mn1 119.52(10) . . ?
C4 P1 Mn1 127.21(11) . . ?
C3 P1 Mn1 95.06(10) . . ?
C22 P2 C16 103.22(14) . . ?
C22 P2 C3 105.30(14) . . ?
C16 P2 C3 104.31(14) . . ?
C22 P2 Mn1 121.59(10) . . ?
C16 P2 Mn1 124.03(10) . . ?
C3 P2 Mn1 94.94(10) . . ?
C35 P3 C29 102.85(14) . . ?
C35 P3 C28 105.24(14) . . ?
C29 P3 C28 106.34(13) . . ?
C35 P3 Mn1 123.28(10) . . ?
C29 P3 Mn1 121.97(10) . . ?
C28 P3 Mn1 94.29(10) . . ?
C47 P4 C41 101.09(13) . . ?
C47 P4 C28 106.36(14) . . ?
C41 P4 C28 104.81(13) . . ?
C47 P4 Mn1 121.47(10) . . ?
C41 P4 Mn1 125.90(10) . . ?
C28 P4 Mn1 94.22(9) . . ?
N1 C1 Mn1 177.6(3) . . ?
O1 C2 Mn1 177.8(3) . . ?
P2 C3 P1 95.09(14) . . ?
C5 C4 C9 118.7(3) . . ?
C5 C4 P1 118.7(2) . . ?
C9 C4 P1 122.5(3) . . ?
C6 C5 C4 121.0(3) . . ?
C7 C6 C5 120.2(4) . . ?
C8 C7 C6 119.6(3) . . ?
C7 C8 C9 120.6(4) . . ?
C4 C9 C8 119.9(3) . . ?
C11 C10 C15 119.1(3) . . ?
C11 C10 P1 118.3(2) . . ?
C15 C10 P1 122.0(2) . . ?
C10 C11 C12 119.6(3) . . ?
C13 C12 C11 120.9(3) . . ?
C14 C13 C12 119.7(3) . . ?
C13 C14 C15 120.5(3) . . ?
C14 C15 C10 120.1(3) . . ?
C17 C16 C21 118.6(3) . . ?
C17 C16 P2 122.0(2) . . ?
C21 C16 P2 119.3(2) . . ?
C16 C17 C18 119.6(3) . . ?
C19 C18 C17 120.7(3) . . ?
C20 C19 C18 120.2(3) . . ?
C19 C20 C21 119.9(3) . . ?
C20 C21 C16 121.1(3) . . ?
C23 C22 C27 118.6(3) . . ?
C23 C22 P2 121.6(2) . . ?
C27 C22 P2 119.8(2) . . ?
C24 C23 C22 120.9(3) . . ?
C25 C24 C23 120.1(3) . . ?
C26 C25 C24 119.9(3) . . ?
C25 C26 C27 120.5(3) . . ?
C22 C27 C26 120.0(3) . . ?
P4 C28 P3 95.79(14) . . ?
C30 C29 C34 118.9(3) . . ?
C30 C29 P3 119.5(2) . . ?
C34 C29 P3 121.6(2) . . ?
C29 C30 C31 120.6(3) . . ?
C32 C31 C30 120.1(3) . . ?
C33 C32 C31 119.6(3) . . ?
C32 C33 C34 120.8(3) . . ?
C33 C34 C29 120.0(3) . . ?
C40 C35 C36 118.9(3) . . ?
C40 C35 P3 120.4(2) . . ?
C36 C35 P3 120.6(2) . . ?
C37 C36 C35 120.0(3) . . ?
C38 C37 C36 120.3(3) . . ?
C37 C38 C39 120.2(4) . . ?
C40 C39 C38 119.7(3) . . ?
C39 C40 C35 120.9(3) . . ?
C46 C41 C42 118.3(3) . . ?
C46 C41 P4 121.3(2) . . ?
C42 C41 P4 120.4(2) . . ?
C43 C42 C41 120.7(3) . . ?
C42 C43 C44 120.4(3) . . ?
C43 C44 C45 119.6(3) . . ?
C44 C45 C46 120.5(3) . . ?
C45 C46 C41 120.5(3) . . ?
C48 C47 C52 118.3(3) . . ?
C48 C47 P4 122.6(2) . . ?
C52 C47 P4 119.0(2) . . ?
C49 C48 C47 120.8(3) . . ?
C50 C49 C48 120.7(3) . . ?
C49 C50 C51 119.2(3) . . ?
C50 C51 C52 120.4(3) . . ?
C47 C52 C51 120.5(3) . . ?
N101 Sn2 Cl12 91.50(8) . . ?
N101 Sn2 Cl11 89.64(7) . . ?
Cl12 Sn2 Cl11 95.45(5) . . ?
C102 Mn2 C101 175.60(12) . . ?
C102 Mn2 P14 91.47(10) . . ?
C101 Mn2 P14 90.20(9) . . ?
C102 Mn2 P12 93.84(10) . . ?
C101 Mn2 P12 84.60(9) . . ?
P14 Mn2 P12 174.54(3) . . ?
C102 Mn2 P13 86.21(9) . . ?
C101 Mn2 P13 90.33(9) . . ?
P14 Mn2 P13 74.27(4) . . ?
P12 Mn2 P13 107.36(4) . . ?
C102 Mn2 P11 90.14(9) . . ?
C101 Mn2 P11 93.37(9) . . ?
P14 Mn2 P11 104.86(4) . . ?
P12 Mn2 P11 73.87(4) . . ?
P13 Mn2 P11 176.21(3) . . ?
C101 N101 Sn2 164.3(2) . . ?
C110 P11 C104 101.42(13) . . ?
C110 P11 C103 106.45(14) . . ?
C104 P11 C103 103.23(13) . . ?
C110 P11 Mn2 120.28(10) . . ?
C104 P11 Mn2 127.72(10) . . ?
C103 P11 Mn2 94.23(10) . . ?
C122 P12 C116 104.42(14) . . ?
C122 P12 C103 105.49(14) . . ?
C116 P12 C103 107.42(14) . . ?
C122 P12 Mn2 121.85(10) . . ?
C116 P12 Mn2 120.33(10) . . ?
C103 P12 Mn2 95.04(10) . . ?
C135 P13 C129 102.40(13) . . ?
C135 P13 C128 106.36(14) . . ?
C129 P13 C128 105.33(14) . . ?
C135 P13 Mn2 119.94(10) . . ?
C129 P13 Mn2 125.40(10) . . ?
C128 P13 Mn2 94.69(10) . . ?
C141 P14 C147 100.70(13) . . ?
C141 P14 C128 107.52(14) . . ?
C147 P14 C128 104.76(14) . . ?
C141 P14 Mn2 119.96(10) . . ?
C147 P14 Mn2 126.44(10) . . ?
C128 P14 Mn2 95.13(10) . . ?
N101 C101 Mn2 177.8(3) . . ?
O101 C102 Mn2 178.4(3) . . ?
P12 C103 P11 95.39(14) . . ?
C105 C104 C109 117.9(3) . . ?
C105 C104 P11 122.9(2) . . ?
C109 C104 P11 119.3(2) . . ?
C104 C105 C106 120.4(3) . . ?
C107 C106 C105 120.6(3) . . ?
C106 C107 C108 119.4(3) . . ?
C107 C108 C109 120.9(3) . . ?
C108 C109 C104 120.8(3) . . ?
C111 C110 C115 117.9(3) . . ?
C111 C110 P11 123.6(2) . . ?
C115 C110 P11 118.4(2) . . ?
C112 C111 C110 120.8(3) . . ?
C113 C112 C111 120.4(3) . . ?
C114 C113 C112 120.2(3) . . ?
C113 C114 C115 119.9(3) . . ?
C114 C115 C110 120.8(3) . . ?
C117 C116 C121 118.3(3) . . ?
C117 C116 P12 117.8(2) . . ?
C121 C116 P12 123.6(2) . . ?
C116 C117 C118 120.6(3) . . ?
C119 C118 C117 120.7(4) . . ?
C118 C119 C120 119.5(3) . . ?
C119 C120 C121 120.9(4) . . ?
C120 C121 C116 120.0(3) . . ?
C123 C122 C127 118.3(3) . . ?
C123 C122 P12 122.3(2) . . ?
C127 C122 P12 119.2(2) . . ?
C124 C123 C122 120.9(3) . . ?
C125 C124 C123 120.1(3) . . ?
C124 C125 C126 120.2(3) . . ?
C127 C126 C125 120.0(3) . . ?
C126 C127 C122 120.5(3) . . ?
P13 C128 P14 95.60(14) . . ?
C130 C129 C134 118.6(3) . . ?
C130 C129 P13 120.5(2) . . ?
C134 C129 P13 120.7(2) . . ?
C131 C130 C129 120.7(3) . . ?
C132 C131 C130 120.1(3) . . ?
C133 C132 C131 119.9(3) . . ?
C132 C133 C134 120.6(3) . . ?
C133 C134 C129 120.1(3) . . ?
C140 C135 C136 118.1(3) . . ?
C140 C135 P13 118.7(2) . . ?
C136 C135 P13 123.2(3) . . ?
C137 C136 C135 120.4(3) . . ?
C138 C137 C136 120.7(3) . . ?
C137 C138 C139 119.8(3) . . ?
C138 C139 C140 119.8(3) . . ?
C139 C140 C135 121.2(3) . . ?
C142 C141 C146 118.5(3) . . ?
C142 C141 P14 122.7(2) . . ?
C146 C141 P14 118.1(2) . . ?
C141 C142 C143 121.3(3) . . ?
C144 C143 C142 119.1(4) . . ?
C143 C144 C145 120.8(3) . . ?
C144 C145 C146 120.1(3) . . ?
C145 C146 C141 120.1(3) . . ?
C152 C147 C148 119.2(3) . . ?
C152 C147 P14 118.5(2) . . ?
C148 C147 P14 122.3(2) . . ?
C149 C148 C147 119.9(3) . . ?
C150 C149 C148 120.6(3) . . ?
C151 C150 C149 119.4(3) . . ?
C150 C151 C152 120.5(3) . . ?
C147 C152 C151 120.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.204(3) . ?
Sn1 Cl1 2.4631(13) . ?
Sn1 Cl2 2.4636(14) . ?
Mn1 C2 1.808(3) . ?
Mn1 C1 1.949(3) . ?
Mn1 P1 2.2699(12) . ?
Mn1 P3 2.2732(12) . ?
Mn1 P2 2.2742(11) . ?
Mn1 P4 2.2841(11) . ?
N1 C1 1.162(3) . ?
P1 C10 1.831(3) . ?
P1 C4 1.835(3) . ?
P1 C3 1.854(3) . ?
P2 C22 1.829(3) . ?
P2 C16 1.838(3) . ?
P2 C3 1.853(3) . ?
P3 C35 1.832(3) . ?
P3 C29 1.836(3) . ?
P3 C28 1.857(3) . ?
P4 C47 1.839(3) . ?
P4 C41 1.844(3) . ?
P4 C28 1.846(3) . ?
O1 C2 1.162(3) . ?
C4 C5 1.387(4) . ?
C4 C9 1.396(4) . ?
C5 C6 1.386(4) . ?
C6 C7 1.383(5) . ?
C7 C8 1.374(5) . ?
C8 C9 1.401(4) . ?
C10 C11 1.393(4) . ?
C10 C15 1.399(4) . ?
C11 C12 1.395(4) . ?
C12 C13 1.379(5) . ?
C13 C14 1.374(5) . ?
C14 C15 1.392(4) . ?
C16 C17 1.393(4) . ?
C16 C21 1.402(4) . ?
C17 C18 1.412(4) . ?
C18 C19 1.378(5) . ?
C19 C20 1.371(5) . ?
C20 C21 1.395(4) . ?
C22 C23 1.391(4) . ?
C22 C27 1.391(4) . ?
C23 C24 1.384(4) . ?
C24 C25 1.383(5) . ?
C25 C26 1.367(5) . ?
C26 C27 1.400(4) . ?
C29 C30 1.386(4) . ?
C29 C34 1.390(4) . ?
C30 C31 1.390(4) . ?
C31 C32 1.377(5) . ?
C32 C33 1.376(5) . ?
C33 C34 1.385(4) . ?
C35 C40 1.392(4) . ?
C35 C36 1.393(4) . ?
C36 C37 1.386(5) . ?
C37 C38 1.379(5) . ?
C38 C39 1.381(5) . ?
C39 C40 1.381(4) . ?
C41 C46 1.393(4) . ?
C41 C42 1.405(4) . ?
C42 C43 1.381(4) . ?
C43 C44 1.381(4) . ?
C44 C45 1.385(5) . ?
C45 C46 1.388(4) . ?
C47 C48 1.388(4) . ?
C47 C52 1.390(4) . ?
C48 C49 1.382(4) . ?
C49 C50 1.376(4) . ?
C50 C51 1.378(4) . ?
C51 C52 1.391(4) . ?
Sn2 N101 2.192(3) . ?
Sn2 Cl12 2.4563(13) . ?
Sn2 Cl11 2.4641(13) . ?
Mn2 C102 1.813(3) . ?
Mn2 C101 1.948(3) . ?
Mn2 P14 2.2588(12) . ?
Mn2 P12 2.2711(12) . ?
Mn2 P13 2.2818(11) . ?
Mn2 P11 2.2891(11) . ?
N101 C101 1.168(3) . ?
P11 C110 1.837(3) . ?
P11 C104 1.841(3) . ?
P11 C103 1.857(3) . ?
P12 C122 1.828(3) . ?
P12 C116 1.829(3) . ?
P12 C103 1.849(3) . ?
P13 C135 1.827(3) . ?
P13 C129 1.842(3) . ?
P13 C128 1.844(3) . ?
P14 C141 1.822(3) . ?
P14 C147 1.833(3) . ?
P14 C128 1.856(3) . ?
O101 C102 1.158(3) . ?
C104 C105 1.394(4) . ?
C104 C109 1.400(4) . ?
C105 C106 1.398(4) . ?
C106 C107 1.373(5) . ?
C107 C108 1.376(4) . ?
C108 C109 1.381(4) . ?
C110 C111 1.390(4) . ?
C110 C115 1.399(4) . ?
C111 C112 1.388(4) . ?
C112 C113 1.372(5) . ?
C113 C114 1.369(5) . ?
C114 C115 1.395(4) . ?
C116 C117 1.384(4) . ?
C116 C121 1.395(4) . ?
C117 C118 1.396(4) . ?
C118 C119 1.363(5) . ?
C119 C120 1.370(5) . ?
C120 C121 1.393(4) . ?
C122 C123 1.391(4) . ?
C122 C127 1.404(4) . ?
C123 C124 1.381(4) . ?
C124 C125 1.378(5) . ?
C125 C126 1.381(5) . ?
C126 C127 1.381(4) . ?
C129 C130 1.397(4) . ?
C129 C134 1.400(4) . ?
C130 C131 1.392(4) . ?
C131 C132 1.384(5) . ?
C132 C133 1.380(5) . ?
C133 C134 1.392(4) . ?
C135 C140 1.391(4) . ?
C135 C136 1.392(4) . ?
C136 C137 1.392(4) . ?
C137 C138 1.372(5) . ?
C138 C139 1.380(5) . ?
C139 C140 1.391(4) . ?
C141 C142 1.387(4) . ?
C141 C146 1.401(4) . ?
C142 C143 1.399(4) . ?
C143 C144 1.375(5) . ?
C144 C145 1.377(5) . ?
C145 C146 1.396(4) . ?
C147 C152 1.383(4) . ?
C147 C148 1.394(4) . ?
C148 C149 1.390(4) . ?
C149 C150 1.381(5) . ?
C150 C151 1.378(5) . ?
C151 C152 1.391(4) . ?
