#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105798.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_7105798
loop_
_publ_author_name
'Mason Stewart'
'Curtis Moore'
'Treffly Ditri'
'Liezel Labios'
'Arnold Rheingold'
'Joshua Figueroa'
_publ_section_title
;
 Electrophilic functionalization of well-behaved manganese monoanions
 supported by m-terphenyl isocyanides
;
_journal_name_full               Chem.Commun.
_journal_page_first              406
_journal_paper_doi               10.1039/c0cc02742a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C67 H79 Cl Mn N2 O3.5 Sn'
_chemical_formula_weight         1177.40
_chemical_name_common            ClSnMn(CO)3(CNArDipp2)2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 113.546(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   19.479(5)
_cell_length_b                   16.599(5)
_cell_length_c                   20.104(5)
_cell_measurement_reflns_used    8928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.43
_cell_volume                     5959(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71933
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.8342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         11292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+17.6156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                9455
_reflns_number_total             11292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02742A.TXT
_cod_data_source_block           JFig368
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/c
_cod_original_formula_sum        'C67 H79 Cl Mn N2 O3.50 Sn'
_cod_database_code               7105798
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.137312(15) 0.963318(16) -0.285428(15) 0.02677(10) Uani 1 1 d . . .
Mn1 Mn 0.25079(3) 1.06445(3) -0.23379(3) 0.01885(13) Uani 1 1 d . . .
Cl1 Cl 0.04340(6) 1.04566(6) -0.37401(6) 0.0382(3) Uani 1 1 d . . .
O1 O 0.2753(2) 0.9767(2) -0.09695(18) 0.0493(9) Uani 1 1 d . . .
O2 O 0.38976(17) 1.1625(2) -0.1695(2) 0.0512(10) Uani 1 1 d . . .
O3 O 0.19420(18) 1.13694(18) -0.38088(18) 0.0388(7) Uani 1 1 d . . .
N1 N 0.15008(15) 1.18085(16) -0.19490(15) 0.0146(6) Uani 1 1 d . . .
N2 N 0.33050(16) 0.93087(17) -0.28002(16) 0.0174(6) Uani 1 1 d . . .
C1 C 0.29968(19) 0.9823(2) -0.26229(19) 0.0190(7) Uani 1 1 d . . .
C2 C 0.18777(19) 1.1370(2) -0.21100(19) 0.0180(7) Uani 1 1 d . . .
C3 C 0.2664(2) 1.0108(2) -0.1492(2) 0.0296(9) Uani 1 1 d . . .
C4 C 0.3368(2) 1.1255(2) -0.1935(3) 0.0329(9) Uani 1 1 d . . .
C5 C 0.21646(19) 1.1107(2) -0.3267(2) 0.0201(7) Uani 1 1 d . . .
C6 C 0.36868(19) 0.8731(2) -0.30180(19) 0.0176(7) Uani 1 1 d . . .
C7 C 0.32939(19) 0.8305(2) -0.36606(19) 0.0181(7) Uani 1 1 d . . .
C8 C 0.3685(2) 0.7733(2) -0.3873(2) 0.0231(8) Uani 1 1 d . . .
H8 H 0.3435 0.7439 -0.4309 0.028 Uiso 1 1 calc R . .
C9 C 0.4434(2) 0.7584(2) -0.3460(2) 0.0253(8) Uani 1 1 d . . .
H9 H 0.4693 0.7192 -0.3616 0.030 Uiso 1 1 calc R . .
C10 C 0.4810(2) 0.8004(2) -0.2819(2) 0.0238(8) Uani 1 1 d . . .
H10 H 0.5324 0.7893 -0.2538 0.029 Uiso 1 1 calc R . .
C11 C 0.4441(2) 0.8586(2) -0.2584(2) 0.0200(7) Uani 1 1 d . . .
C12 C 0.24787(19) 0.8464(2) -0.40606(19) 0.0188(7) Uani 1 1 d . . .
C13 C 0.1972(2) 0.8033(2) -0.3857(2) 0.0232(8) Uani 1 1 d . A .
C14 C 0.1214(2) 0.8233(2) -0.4186(2) 0.0285(8) Uani 1 1 d . . .
H14 H 0.0863 0.7954 -0.4052 0.034 Uiso 1 1 calc R . .
C15 C 0.0971(2) 0.8827(3) -0.4698(2) 0.0336(9) Uani 1 1 d . . .
H15 H 0.0454 0.8962 -0.4911 0.040 Uiso 1 1 calc R . .
C16 C 0.1467(2) 0.9233(3) -0.4910(2) 0.0309(9) Uani 1 1 d . . .
H16 H 0.1285 0.9635 -0.5276 0.037 Uiso 1 1 calc R . .
C17 C 0.2232(2) 0.9064(2) -0.4597(2) 0.0234(8) Uani 1 1 d . . .
C18 C 0.2234(2) 0.7343(2) -0.3316(2) 0.0301(9) Uani 1 1 d . . .
H18B H 0.2773 0.7244 -0.3217 0.036 Uiso 0.43(2) 1 calc PR A 2
H18 H 0.2763 0.7420 -0.2998 0.036 Uiso 0.57(2) 1 d PR A 1
C19 C 0.2146(7) 0.6587(5) -0.3755(6) 0.040(3) Uani 0.57(2) 1 d P A 1
H19A H 0.2290 0.6120 -0.3429 0.060 Uiso 0.57(2) 1 calc PR A 1
H19C H 0.2467 0.6617 -0.4025 0.060 Uiso 0.57(2) 1 calc PR A 1
H19B H 0.1622 0.6530 -0.4096 0.060 Uiso 0.57(2) 1 calc PR A 1
C19B C 0.1820(12) 0.6559(8) -0.3606(11) 0.062(5) Uani 0.43(2) 1 d P A 2
H19D H 0.2026 0.6135 -0.3240 0.093 Uiso 0.43(2) 1 calc PR A 2
H19F H 0.1881 0.6405 -0.4050 0.093 Uiso 0.43(2) 1 calc PR A 2
H19E H 0.1287 0.6631 -0.3714 0.093 Uiso 0.43(2) 1 calc PR A 2
C20 C 0.1768(8) 0.7257(7) -0.2857(7) 0.049(3) Uani 0.57(2) 1 d P A 1
H20B H 0.1235 0.7224 -0.3177 0.073 Uiso 0.57(2) 1 calc PR A 1
H20C H 0.1853 0.7725 -0.2537 0.073 Uiso 0.57(2) 1 calc PR A 1
H20A H 0.1917 0.6765 -0.2563 0.073 Uiso 0.57(2) 1 calc PR A 1
C20B C 0.2197(8) 0.7534(8) -0.2586(7) 0.033(4) Uani 0.43(2) 1 d P A 2
H20E H 0.1683 0.7680 -0.2664 0.050 Uiso 0.43(2) 1 calc PR A 2
H20F H 0.2533 0.7984 -0.2356 0.050 Uiso 0.43(2) 1 calc PR A 2
H20D H 0.2352 0.7059 -0.2271 0.050 Uiso 0.43(2) 1 calc PR A 2
C21 C 0.2777(2) 0.9481(2) -0.4851(2) 0.0269(8) Uani 1 1 d . . .
H21 H 0.3288 0.9434 -0.4454 0.032 Uiso 1 1 calc R . .
C22 C 0.2791(3) 0.9057(3) -0.5515(3) 0.0440(11) Uani 1 1 d . . .
H22A H 0.2933 0.8492 -0.5397 0.066 Uiso 1 1 calc R . .
H22C H 0.3157 0.9321 -0.5665 0.066 Uiso 1 1 calc R . .
H22B H 0.2294 0.9084 -0.5912 0.066 Uiso 1 1 calc R . .
C23 C 0.2612(3) 1.0377(3) -0.5012(3) 0.0472(13) Uani 1 1 d . . .
H23B H 0.2119 1.0441 -0.5410 0.071 Uiso 1 1 calc R . .
H23C H 0.2995 1.0615 -0.5151 0.071 Uiso 1 1 calc R . .
H23A H 0.2616 1.0648 -0.4578 0.071 Uiso 1 1 calc R . .
C24 C 0.4827(2) 0.9031(2) -0.1883(2) 0.0236(8) Uani 1 1 d . . .
C25 C 0.5264(2) 0.9710(2) -0.1869(2) 0.0276(8) Uani 1 1 d . . .
C26 C 0.5621(2) 1.0107(3) -0.1203(3) 0.0388(11) Uani 1 1 d . . .
H26 H 0.5915 1.0572 -0.1178 0.047 Uiso 1 1 calc R . .
C27 C 0.5554(3) 0.9839(3) -0.0591(3) 0.0447(13) Uani 1 1 d . . .
H27 H 0.5808 1.0114 -0.0145 0.054 Uiso 1 1 calc R . .
C28 C 0.5124(3) 0.9173(3) -0.0611(2) 0.0452(13) Uani 1 1 d . . .
H28 H 0.5088 0.8994 -0.0178 0.054 Uiso 1 1 calc R . .
C29 C 0.4740(2) 0.8759(3) -0.1259(2) 0.0319(9) Uani 1 1 d . B .
C30 C 0.5329(2) 1.0020(2) -0.2548(2) 0.0311(9) Uani 1 1 d . . .
H30 H 0.5272 0.9547 -0.2874 0.037 Uiso 1 1 calc R . .
C31 C 0.6084(3) 1.0413(3) -0.2409(3) 0.0440(12) Uani 1 1 d . . .
H31B H 0.6125 1.0923 -0.2151 0.066 Uiso 1 1 calc R . .
H31C H 0.6122 1.0515 -0.2873 0.066 Uiso 1 1 calc R . .
H31A H 0.6489 1.0051 -0.2115 0.066 Uiso 1 1 calc R . .
C32 C 0.4695(2) 1.0611(3) -0.2953(3) 0.0425(11) Uani 1 1 d . . .
H32A H 0.4211 1.0339 -0.3089 0.064 Uiso 1 1 calc R . .
H32C H 0.4748 1.0802 -0.3392 0.064 Uiso 1 1 calc R . .
H32B H 0.4720 1.1071 -0.2638 0.064 Uiso 1 1 calc R . .
C33 C 0.4266(2) 0.8039(3) -0.1279(2) 0.0403(11) Uani 1 1 d . . .
H33B H 0.4148 0.7833 -0.1780 0.048 Uiso 0.275(14) 1 calc PR B 2
H33 H 0.3850 0.8019 -0.1757 0.048 Uiso 0.725(14) 1 d PR B 1
C34 C 0.4689(4) 0.7300(4) -0.1177(6) 0.0369(18) Uani 0.725(14) 1 d P B 1
H34B H 0.5100 0.7300 -0.0695 0.055 Uiso 0.725(14) 1 calc PR B 1
H34C H 0.4893 0.7259 -0.1549 0.055 Uiso 0.725(14) 1 calc PR B 1
H34A H 0.4359 0.6839 -0.1219 0.055 Uiso 0.725(14) 1 calc PR B 1
C34B C 0.4702(10) 0.7244(10) -0.0783(14) 0.033(5) Uani 0.275(14) 1 d P B 2
H34E H 0.4858 0.7369 -0.0267 0.049 Uiso 0.275(14) 1 calc PR B 2
H34F H 0.5143 0.7113 -0.0881 0.049 Uiso 0.275(14) 1 calc PR B 2
H34D H 0.4360 0.6782 -0.0910 0.049 Uiso 0.275(14) 1 calc PR B 2
C35 C 0.3927(5) 0.8139(4) -0.0692(4) 0.043(2) Uani 0.725(14) 1 d P B 1
H35A H 0.3529 0.7740 -0.0779 0.065 Uiso 0.725(14) 1 calc PR B 1
H35C H 0.3719 0.8682 -0.0724 0.065 Uiso 0.725(14) 1 calc PR B 1
H35B H 0.4322 0.8057 -0.0207 0.065 Uiso 0.725(14) 1 calc PR B 1
C35B C 0.3500(9) 0.8045(9) -0.1266(12) 0.036(6) Uani 0.275(14) 1 d P B 2
H35D H 0.3332 0.7490 -0.1258 0.054 Uiso 0.275(14) 1 calc PR B 2
H35F H 0.3148 0.8320 -0.1700 0.054 Uiso 0.275(14) 1 calc PR B 2
H35E H 0.3519 0.8330 -0.0832 0.054 Uiso 0.275(14) 1 calc PR B 2
C36 C 0.11740(17) 1.23810(19) -0.16589(18) 0.0139(6) Uani 1 1 d . . .
C37 C 0.08029(17) 1.30419(19) -0.20878(18) 0.0145(6) Uani 1 1 d . . .
C38 C 0.05341(18) 1.3632(2) -0.17596(19) 0.0177(7) Uani 1 1 d . . .
H38 H 0.0288 1.4091 -0.2033 0.021 Uiso 1 1 calc R . .
C39 C 0.06173(19) 1.3565(2) -0.10470(19) 0.0181(7) Uani 1 1 d . . .
H39 H 0.0437 1.3980 -0.0833 0.022 Uiso 1 1 calc R . .
C40 C 0.09640(18) 1.2892(2) -0.06430(18) 0.0164(7) Uani 1 1 d . . .
H40 H 0.1013 1.2846 -0.0155 0.020 Uiso 1 1 calc R . .
C41 C 0.12415(17) 1.22821(19) -0.09430(18) 0.0138(6) Uani 1 1 d . . .
C42 C 0.07029(19) 1.31149(19) -0.28614(19) 0.0174(7) Uani 1 1 d . . .
C43 C 0.0004(2) 1.2940(2) -0.34186(19) 0.0189(7) Uani 1 1 d . . .
C44 C -0.0064(2) 1.2986(2) -0.4137(2) 0.0234(8) Uani 1 1 d . . .
H44 H -0.0531 1.2867 -0.4522 0.028 Uiso 1 1 calc R . .
C45 C 0.0533(2) 1.3200(2) -0.4293(2) 0.0276(8) Uani 1 1 d . . .
H45 H 0.0479 1.3215 -0.4784 0.033 Uiso 1 1 calc R . .
C46 C 0.1214(2) 1.3395(2) -0.3747(2) 0.0278(9) Uani 1 1 d . . .
H46 H 0.1618 1.3558 -0.3866 0.033 Uiso 1 1 calc R . .
C47 C 0.1312(2) 1.3352(2) -0.3020(2) 0.0208(7) Uani 1 1 d . . .
C48 C -0.0666(2) 1.2685(2) -0.3261(2) 0.0212(7) Uani 1 1 d . . .
H48 H -0.0628 1.2967 -0.2808 0.025 Uiso 1 1 calc R . .
C49 C -0.0635(2) 1.1778(2) -0.3112(2) 0.0316(9) Uani 1 1 d . . .
H49C H -0.0700 1.1483 -0.3556 0.047 Uiso 1 1 calc R . .
H49B H -0.1037 1.1630 -0.2959 0.047 Uiso 1 1 calc R . .
H49A H -0.0150 1.1640 -0.2728 0.047 Uiso 1 1 calc R . .
C50 C -0.1423(2) 1.2903(3) -0.3858(2) 0.0318(9) Uani 1 1 d . . .
H50B H -0.1506 1.2579 -0.4291 0.048 Uiso 1 1 calc R . .
H50C H -0.1427 1.3476 -0.3977 0.048 Uiso 1 1 calc R . .
H50A H -0.1822 1.2794 -0.3690 0.048 Uiso 1 1 calc R . .
C51 C 0.2046(2) 1.3613(2) -0.2427(2) 0.0253(8) Uani 1 1 d . . .
H51 H 0.2077 1.3365 -0.1963 0.030 Uiso 1 1 calc R . .
C52 C 0.2730(2) 1.3334(3) -0.2558(3) 0.0374(10) Uani 1 1 d . . .
H52A H 0.2682 1.2759 -0.2678 0.056 Uiso 1 1 calc R . .
H52B H 0.3183 1.3424 -0.2119 0.056 Uiso 1 1 calc R . .
H52C H 0.2762 1.3641 -0.2961 0.056 Uiso 1 1 calc R . .
C53 C 0.2061(2) 1.4527(3) -0.2335(3) 0.0376(10) Uani 1 1 d . . .
H53C H 0.2013 1.4787 -0.2789 0.056 Uiso 1 1 calc R . .
H53B H 0.2536 1.4687 -0.1946 0.056 Uiso 1 1 calc R . .
H53A H 0.1645 1.4694 -0.2210 0.056 Uiso 1 1 calc R . .
C54 C 0.15950(18) 1.15529(19) -0.05030(18) 0.0149(6) Uani 1 1 d . . .
C55 C 0.23283(19) 1.1603(2) 0.00313(19) 0.0181(7) Uani 1 1 d . . .
C56 C 0.2642(2) 1.0930(2) 0.0448(2) 0.0225(7) Uani 1 1 d . . .
H56 H 0.3141 1.0953 0.0804 0.027 Uiso 1 1 calc R . .
C57 C 0.2237(2) 1.0226(2) 0.0353(2) 0.0273(8) Uani 1 1 d . . .
H57 H 0.2459 0.9771 0.0646 0.033 Uiso 1 1 calc R . .
C58 C 0.1510(2) 1.0178(2) -0.0167(2) 0.0249(8) Uani 1 1 d . . .
H58 H 0.1236 0.9691 -0.0225 0.030 Uiso 1 1 calc R . .
C59 C 0.11779(19) 1.0838(2) -0.06061(18) 0.0174(7) Uani 1 1 d . . .
C60 C 0.27908(19) 1.2372(2) 0.01302(19) 0.0210(7) Uani 1 1 d . . .
H60 H 0.2435 1.2837 -0.0014 0.025 Uiso 1 1 calc R . .
C61 C 0.3199(2) 1.2361(3) -0.0377(2) 0.0289(9) Uani 1 1 d . . .
H61A H 0.3552 1.1909 -0.0250 0.043 Uiso 1 1 calc R . .
H61C H 0.3473 1.2867 -0.0329 0.043 Uiso 1 1 calc R . .
H61B H 0.2834 1.2299 -0.0879 0.043 Uiso 1 1 calc R . .
C62 C 0.3345(2) 1.2514(3) 0.0914(2) 0.0303(9) Uani 1 1 d . . .
H62B H 0.3081 1.2480 0.1238 0.045 Uiso 1 1 calc R . .
H62C H 0.3570 1.3050 0.0955 0.045 Uiso 1 1 calc R . .
H62A H 0.3739 1.2104 0.1052 0.045 Uiso 1 1 calc R . .
C63 C 0.0390(2) 1.0761(2) -0.1187(2) 0.0212(7) Uani 1 1 d . . .
H63 H 0.0214 1.1310 -0.1387 0.025 Uiso 1 1 calc R . .
C64 C 0.0393(2) 1.0226(2) -0.1808(2) 0.0276(8) Uani 1 1 d . . .
H64A H 0.0554 0.9681 -0.1624 0.041 Uiso 1 1 calc R . .
H64C H 0.0738 1.0451 -0.2003 0.041 Uiso 1 1 calc R . .
H64B H -0.0113 1.0205 -0.2192 0.041 Uiso 1 1 calc R . .
C65 C -0.0171(2) 1.0415(3) -0.0905(2) 0.0365(10) Uani 1 1 d . . .
H65B H -0.0672 1.0410 -0.1299 0.055 Uiso 1 1 calc R . .
H65C H -0.0176 1.0750 -0.0506 0.055 Uiso 1 1 calc R . .
H65A H -0.0025 0.9864 -0.0731 0.055 Uiso 1 1 calc R . .
O1S O 0.5159(6) 1.4862(7) 0.0112(7) 0.055(3) Uani 0.50 1 d P . .
C1S C 0.4398(6) 1.4006(7) -0.0857(7) 0.044(2) Uani 0.50 1 d P C 1
H1SA H 0.4155 1.3854 -0.0533 0.066 Uiso 0.50 1 calc PR C 1
H1SB H 0.4524 1.3519 -0.1061 0.066 Uiso 0.50 1 calc PR C 1
H1SC H 0.4057 1.4342 -0.1252 0.066 Uiso 0.50 1 calc PR C 1
C1SB C 0.4843(8) 1.3744(8) -0.0647(6) 0.055(3) Uani 0.50 1 d P D 2
H1SF H 0.5046 1.4002 -0.0969 0.082 Uiso 0.50 1 calc PR D 2
H1SD H 0.4424 1.3394 -0.0933 0.082 Uiso 0.50 1 calc PR D 2
H1SE H 0.5236 1.3421 -0.0283 0.082 Uiso 0.50 1 calc PR D 2
C2S C 0.5103(6) 1.4471(7) -0.0437(7) 0.054(3) Uani 0.50 1 d P C 1
H2S1 H 0.5524 1.4083 -0.0286 0.065 Uiso 0.50 1 calc PR C 1
H2S2 H 0.5182 1.4853 -0.0778 0.065 Uiso 0.50 1 calc PR C 1
C2SB C 0.4578(7) 1.4372(8) -0.0278(8) 0.066(3) Uani 0.50 1 d P D 2
H2S3 H 0.4174 1.4693 -0.0643 0.079 Uiso 0.50 1 calc PR D 2
H2S4 H 0.4374 1.4114 0.0049 0.079 Uiso 0.50 1 calc PR D 2
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'
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
Cl1 Sn1 Mn1 101.53(4) . . ?
C3 Mn1 C4 94.2(2) . . ?
C3 Mn1 C1 90.77(16) . . ?
C4 Mn1 C1 92.92(16) . . ?
C3 Mn1 C5 169.08(17) . . ?
C4 Mn1 C5 96.44(19) . . ?
C1 Mn1 C5 90.91(15) . . ?
C3 Mn1 C2 88.19(15) . . ?
C4 Mn1 C2 96.10(16) . . ?
C1 Mn1 C2 170.97(15) . . ?
C5 Mn1 C2 88.47(14) . . ?
C3 Mn1 Sn1 81.86(14) . . ?
C4 Mn1 Sn1 173.73(13) . . ?
C1 Mn1 Sn1 82.25(11) . . ?
C5 Mn1 Sn1 87.67(11) . . ?
C2 Mn1 Sn1 88.73(10) . . ?
C2 N1 C36 169.5(3) . . ?
C1 N2 C6 177.3(3) . . ?
N2 C1 Mn1 179.8(4) . . ?
N1 C2 Mn1 178.0(3) . . ?
O1 C3 Mn1 179.0(4) . . ?
O2 C4 Mn1 179.0(4) . . ?
O3 C5 Mn1 177.6(3) . . ?
N2 C6 C11 119.0(3) . . ?
N2 C6 C7 118.4(3) . . ?
C11 C6 C7 122.7(3) . . ?
C8 C7 C6 117.6(3) . . ?
C8 C7 C12 123.6(3) . . ?
C6 C7 C12 118.7(3) . . ?
C9 C8 C7 121.0(3) . . ?
C8 C9 C10 120.5(3) . . ?
C9 C10 C11 120.6(3) . . ?
C10 C11 C6 117.6(3) . . ?
C10 C11 C24 121.8(3) . . ?
C6 C11 C24 120.6(3) . . ?
C17 C12 C13 121.3(3) . . ?
C17 C12 C7 120.3(3) . . ?
C13 C12 C7 118.3(3) . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 C18 120.5(3) . . ?
C12 C13 C18 121.2(3) . . ?
C15 C14 C13 120.8(4) . . ?
C14 C15 C16 120.7(4) . . ?
C15 C16 C17 121.1(4) . . ?
C16 C17 C12 117.8(4) . . ?
C16 C17 C21 121.4(4) . . ?
C12 C17 C21 120.8(3) . . ?
C19 C18 C19B 30.9(7) . . ?
C19 C18 C13 106.4(5) . . ?
C19B C18 C13 113.4(7) . . ?
C19 C18 C20B 134.2(6) . . ?
C19B C18 C20B 108.9(9) . . ?
C13 C18 C20B 113.5(5) . . ?
C19 C18 C20 108.5(6) . . ?
C19B C18 C20 78.5(9) . . ?
C13 C18 C20 112.9(5) . . ?
C20B C18 C20 34.8(5) . . ?
C17 C21 C22 110.2(3) . . ?
C17 C21 C23 113.5(3) . . ?
C22 C21 C23 110.0(4) . . ?
C25 C24 C29 121.8(4) . . ?
C25 C24 C11 119.0(3) . . ?
C29 C24 C11 119.1(4) . . ?
C26 C25 C24 117.5(4) . . ?
C26 C25 C30 120.9(4) . . ?
C24 C25 C30 121.6(3) . . ?
C27 C26 C25 121.2(5) . . ?
C26 C27 C28 120.8(4) . . ?
C27 C28 C29 121.0(5) . . ?
C28 C29 C24 117.6(4) . . ?
C28 C29 C33 120.8(4) . . ?
C24 C29 C33 121.6(4) . . ?
C25 C30 C31 113.7(4) . . ?
C25 C30 C32 111.0(4) . . ?
C31 C30 C32 109.6(3) . . ?
C34 C33 C29 111.3(4) . . ?
C34 C33 C35B 121.1(7) . . ?
C29 C33 C35B 126.7(7) . . ?
C34 C33 C35 111.7(5) . . ?
C29 C33 C35 109.4(5) . . ?
C35B C33 C35 43.1(8) . . ?
C34 C33 C34B 28.2(7) . . ?
C29 C33 C34B 117.0(7) . . ?
C35B C33 C34B 105.5(10) . . ?
C35 C33 C34B 84.3(9) . . ?
N1 C36 C41 118.6(3) . . ?
N1 C36 C37 119.0(3) . . ?
C41 C36 C37 122.4(3) . . ?
C38 C37 C36 117.2(3) . . ?
C38 C37 C42 121.2(3) . . ?
C36 C37 C42 121.6(3) . . ?
C39 C38 C37 121.6(3) . . ?
C38 C39 C40 120.0(3) . . ?
C39 C40 C41 120.9(3) . . ?
C40 C41 C36 117.8(3) . . ?
C40 C41 C54 119.9(3) . . ?
C36 C41 C54 122.3(3) . . ?
C47 C42 C43 121.0(3) . . ?
C47 C42 C37 119.3(3) . . ?
C43 C42 C37 119.7(3) . . ?
C44 C43 C42 118.3(3) . . ?
C44 C43 C48 119.7(3) . . ?
C42 C43 C48 122.0(3) . . ?
C45 C44 C43 120.9(4) . . ?
C44 C45 C46 120.9(3) . . ?
C45 C46 C47 120.4(4) . . ?
C46 C47 C42 118.5(3) . . ?
C46 C47 C51 120.1(3) . . ?
C42 C47 C51 121.3(3) . . ?
C43 C48 C50 114.1(3) . . ?
C43 C48 C49 110.2(3) . . ?
C50 C48 C49 109.6(3) . . ?
C47 C51 C53 110.3(3) . . ?
C47 C51 C52 113.1(3) . . ?
C53 C51 C52 110.2(3) . . ?
C59 C54 C55 120.9(3) . . ?
C59 C54 C41 119.6(3) . . ?
C55 C54 C41 119.4(3) . . ?
C56 C55 C54 118.8(3) . . ?
C56 C55 C60 120.1(3) . . ?
C54 C55 C60 121.0(3) . . ?
C57 C56 C55 120.7(3) . . ?
C56 C57 C58 120.6(3) . . ?
C57 C58 C59 120.5(3) . . ?
C58 C59 C54 118.4(3) . . ?
C58 C59 C63 119.4(3) . . ?
C54 C59 C63 122.2(3) . . ?
C61 C60 C55 109.9(3) . . ?
C61 C60 C62 110.4(3) . . ?
C55 C60 C62 113.5(3) . . ?
C59 C63 C65 113.6(3) . . ?
C59 C63 C64 110.1(3) . . ?
C65 C63 C64 108.6(3) . . ?
O1S O1S C2S 92(2) 3_685 . ?
O1S O1S C2SB 74(2) 3_685 . ?
C2S O1S C2SB 54.5(9) . . ?
O1S O1S C2SB 73.7(19) 3_685 3_685 ?
C2S O1S C2SB 126.5(13) . 3_685 ?
C2SB O1S C2SB 147.6(7) . 3_685 ?
O1S O1S C2S 57.6(18) 3_685 3_685 ?
C2S O1S C2S 149.1(8) . 3_685 ?
C2SB O1S C2S 110.3(10) . 3_685 ?
C2SB O1S C2S 49.8(8) 3_685 3_685 ?
O1S C2S C1S 120.1(11) . . ?
O1S C2SB C1SB 109.4(10) . . ?
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 Cl1 2.4048(12) . ?
Sn1 Mn1 2.6359(8) . ?
Mn1 C3 1.834(5) . ?
Mn1 C4 1.845(4) . ?
Mn1 C1 1.879(4) . ?
Mn1 C5 1.879(4) . ?
Mn1 C2 1.902(4) . ?
O1 C3 1.145(5) . ?
O2 C4 1.130(5) . ?
O3 C5 1.089(5) . ?
N1 C2 1.167(4) . ?
N1 C36 1.395(4) . ?
N2 C1 1.178(5) . ?
N2 C6 1.388(4) . ?
C6 C11 1.398(5) . ?
C6 C7 1.401(5) . ?
C7 C8 1.388(5) . ?
C7 C12 1.489(5) . ?
C8 C9 1.382(5) . ?
C9 C10 1.389(5) . ?
C10 C11 1.395(5) . ?
C11 C24 1.501(5) . ?
C12 C17 1.404(5) . ?
C12 C13 1.405(5) . ?
C13 C14 1.396(5) . ?
C13 C18 1.520(6) . ?
C14 C15 1.366(6) . ?
C15 C16 1.378(6) . ?
C16 C17 1.395(5) . ?
C17 C21 1.516(5) . ?
C18 C19 1.504(10) . ?
C18 C19B 1.518(15) . ?
C18 C20B 1.531(12) . ?
C18 C20 1.540(10) . ?
C21 C22 1.520(6) . ?
C21 C23 1.528(6) . ?
C24 C25 1.405(6) . ?
C24 C29 1.406(6) . ?
C25 C26 1.403(6) . ?
C25 C30 1.510(6) . ?
C26 C27 1.363(7) . ?
C27 C28 1.377(8) . ?
C28 C29 1.396(6) . ?
C29 C33 1.502(7) . ?
C30 C31 1.530(6) . ?
C30 C32 1.532(6) . ?
C33 C34 1.445(8) . ?
C33 C35B 1.503(15) . ?
C33 C35 1.574(7) . ?
C33 C34B 1.667(18) . ?
C36 C41 1.402(5) . ?
C36 C37 1.404(4) . ?
C37 C38 1.395(5) . ?
C37 C42 1.493(5) . ?
C38 C39 1.380(5) . ?
C39 C40 1.389(5) . ?
C40 C41 1.393(5) . ?
C41 C54 1.495(4) . ?
C42 C47 1.403(5) . ?
C42 C43 1.405(5) . ?
C43 C44 1.399(5) . ?
C43 C48 1.521(5) . ?
C44 C45 1.366(6) . ?
C45 C46 1.380(6) . ?
C46 C47 1.398(5) . ?
C47 C51 1.513(5) . ?
C48 C50 1.528(5) . ?
C48 C49 1.531(5) . ?
C51 C53 1.528(6) . ?
C51 C52 1.529(5) . ?
C54 C59 1.405(5) . ?
C54 C55 1.405(5) . ?
C55 C56 1.384(5) . ?
C55 C60 1.528(5) . ?
C56 C57 1.378(6) . ?
C57 C58 1.386(6) . ?
C58 C59 1.394(5) . ?
C59 C63 1.518(5) . ?
C60 C61 1.524(5) . ?
C60 C62 1.532(5) . ?
C63 C65 1.528(5) . ?
C63 C64 1.533(5) . ?
O1S O1S 0.759(15) 3_685 ?
O1S C2S 1.247(18) . ?
O1S C2SB 1.359(19) . ?
O1S C2SB 1.361(19) 3_685 ?
O1S C2S 1.477(17) 3_685 ?
C1S C2S 1.506(15) . ?
C1SB C2SB 1.487(18) . ?
