##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_cr1153
_audit_creation_method     'IUCr checking CIFGEN version 2.3'
_journal_date_recd_electronic     1994-05-13
_journal_date_accepted     1994-05-24
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     1994
_journal_volume     50
_journal_issue     11
_journal_page_first     1713
_journal_page_last     1715
_journal_paper_category     FM
_journal_coeditor_code     CR1153
_publ_contact_author
;  R.E. Marsh
The Beckman Institute
California Institute of Technology
Pasadena
CA 91125
USA
;
_publ_section_title
;n-Butyltris(2-pyrimidinethiolato-N,S)tin(IV): Change in Space Group
;
loop_
    _publ_author_name
    _publ_author_address
    'Marsh, R.E.'
; The Beckman Institute
California Institute of Technology
Pasadena
CA 91125
USA
;
data_cr1153_structure_1_of_1
_chemical_formula_moiety     ?
_chemical_formula_sum     'C16 H18 N6 S3 Sn'
_chemical_formula_weight     509.23
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_cell_length_a     9.523(2)
_cell_length_b     12.849(3)
_cell_length_c     17.079(3)
_cell_angle_alpha     ?
_cell_angle_beta     92.67(3)
_cell_angle_gamma     ?
_cell_volume     2087.5(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     50
_cell_measurement_theta_min     7.8
_cell_measurement_theta_max     15.1
_cell_measurement_temperature     291.0(10)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.34
_exptl_crystal_size_mid     0.28
_exptl_crystal_size_min     0.20
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.620
_exptl_crystal_density_meas     ?
_exptl_absorpt_coefficient_mu     1.528
_exptl_absorpt_correction_type     'empirical'
_exptl_absorpt_correction_T_min     0.925
_exptl_absorpt_correction_T_max     0.961
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device     'Nicolet R3m/V'
_diffrn_measurement_method     '\w/2\q'
_diffrn_reflns_number     6035
_diffrn_reflns_av_R_equivalents     0.018
_diffrn_reflns_theta_max     25
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     4
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     6
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     150
_diffrn_standards_decay_%     none
_reflns_number_total     3889
_reflns_number_observed     2664
_reflns_observed_criterion     F>1.5\s(F)
_refine_ls_structure_factor_coef     F2
_refine_ls_R_factor_obs     0.0311
_refine_ls_wR_factor_obs     ?
_refine_ls_goodness_of_fit_obs     ?
_refine_ls_number_reflns     2664
_refine_ls_number_parameters     259
_refine_ls_hydrogen_treatment     'refU'
_refine_ls_weighting_scheme     ?
_refine_ls_shift/esd_max     ?
_refine_diff_density_max     ?
_refine_diff_density_min     ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef     ?
_atom_type_scat_source     IntTabC
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Sn .45783(3) .25783(2) .21856(2) .05120(10)
    S(1) .25755(13) .38698(10) .19764(8) .0661(3)
    S(2) .58685(15) .35922(10) .11700(9) .0768(4)
    S(3) .56789(14) .34273(9) .33364(8) .0643(3)
    C(11) .1678(5) .3214(3) .2694(3) .0558(11)
    N(11) .2419(4) .2432(3) .3044(2) .0612(9)
    C(13) .1812(6) .1923(4) .3614(3) .0816(16)
    C(14) .0483(7) .2175(5) .3833(3) .0886(17)
    C(15) -.0183(6) .2973(5) .3440(4) .0819(16)
    N(12) .0383(4) .3506(3) .2861(3) .0704(11)
    C(21) .7257(5) .2726(3) .1343(3) .0663(13)
    N(21) .7031(4) .2001(3) .1895(2) .0626(10)
    C(23) .8057(5) .1315(4) .2049(3) .0720(14)
    C(24) .9295(6) .1345(4) .1673(4) .0842(17)
    C(25) .9423(6) .2111(4) .1119(4) .0901(18)
    N(22) .8428(5) .2808(3) .0940(3) .0806(12)
    C(31) .5941(4) .2210(3) .3785(3) .0517(10)
    N(31) .5449(4) .1405(3) .3359(2) .0531(9)
    C(33) .5679(5) .0457(3) .3673(3) .0620(13)
    C(34) .6342(6) .0332(4) .4379(3) .0699(14)
    C(35) .6793(6) .1212(5) .4763(3) .0855(18)
    N(32) .6615(5) .2168(3) .4474(2) .0761(12)
    C(1) .3853(6) .1169(4) .1650(3) .0773(15)
    C(2a) .322(4) .113(3) .097(2) 8.2(8)
    C(2b) .3777(16) .1205(8) .0747(8) .075(3)
    C(3a) .283(3) -.006(2) .068(2) .128(10)
    C(3b) .3303(17) .0263(11) .0327(9) .104(4)
    C(4a) .255(4) -.0108(18) -.0152(19) .129(10)
    C(4b) .1986(18) -.0105(12) .0462(12) .130(6)
    H(13) .2307 .1373 .3876 8.2
    H(14) .0047 .1810 .4240 8.9
    H(15) -.1099 .3160 .3586 8.2
    H(23) .7925 .0790 .2431 7.2
    H(24) 1.0029 .0861 .1790 8.4
    H(25) 1.0271 .2144 .0848 9.0
    H(33) .5364 -.0141 .3389 6.2
    H(34) .6492 -.0339 .4602 7.0
    H(35) .7259 .1138 .5264 8.6
    H(1a) .3223 .0869 .2001 7.7
    H(1b) .4658 .0737 .1618 7.7
    H(1c) .2940 .1024 .1823 7.7
    H(1d) .4476 .0624 .1812 7.7
    H(2a) .3812 .1442 .0601 10.1
    H(2b) .2373 .1522 .0987 10.1
    H(2c) .4690 .1368 .0582 8.0
    H(2d) .3146 .1752 .0593 8.0
    H(3a) .2025 -.0294 .0935 12.6
    H(3b) .3603 -.0507 .0813 12.6
    H(3c) .3956 -.0274 .0462 10.3
    H(3d) .3329 .0406 -.0219 10.3
    H(4a) .2327 -.0804 -.0300 13.5
    H(4b) .1772 .0331 .0291 13.5
    H(4c) .3350 .0117 -.0413 13.5
    H(4d) .1809 -.0715 .0159 12.8
    H(4e) .1934 -.0269 .1004 12.8
    H(4f) .1307 .0410 .0323 12.8
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Sn S(1) . . 2.5410(10)
                         yes
    Sn S(2) . . 2.5330(10)
                         yes
    Sn S(3) . . 2.4410(10)
                         yes
    Sn N(11) . . 2.588(4) yes
    Sn N(21) . . 2.522(4) yes
    Sn N(31) . . 2.612(4) yes
    Sn C(1) . . 2.130(5) yes
    S(1) C(11) . . 1.744(5) yes
    S(2) C(21) . . 1.743(5) yes
    S(3) C(31) . . 1.754(4) yes
    C(11) N(11) . . 1.351(6) yes
    C(11) N(12) . . 1.332(6) yes
    N(11) C(13) . . 1.326(7) yes
    C(13) C(14) . . 1.375(8) yes
    C(14) C(15) . . 1.366(8) yes
    C(15) N(12) . . 1.336(7) yes
    C(21) N(21) . . 1.350(6) yes
    C(21) N(22) . . 1.342(6) yes
    N(21) C(23) . . 1.333(6) yes
    C(23) C(24) . . 1.369(8) yes
    C(24) C(25) . . 1.376(8) yes
    C(25) N(22) . . 1.328(7) yes
    C(31) N(31) . . 1.337(5) yes
    C(31) N(32) . . 1.316(6) yes
    N(31) C(33) . . 1.345(6) yes
    C(33) C(34) . . 1.345(7) yes
    C(34) C(35) . . 1.366(8) yes
    C(35) N(32) . . 1.332(7) yes
    C(1) C(2a) . . 1.29(4)   yes
    C(1) C(2b) . . 1.540(14) yes
    C(2a) C(3a) . . 1.65(5)   yes
    C(2b) C(3b) . . 1.47(2)   yes
    C(3a) C(4a) . . 1.43(5)   yes
    C(3b) C(4b) . . 1.37(2)   yes
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    S(1) Sn S(2) . . . 87.29(4) yes
    S(1) Sn S(3) . . . 96.47(4) yes
    S(2) Sn S(3) . . . 96.76(4) yes
    S(1) Sn C(1) . . . 105.60(10)
                                yes
    S(2) Sn C(1) . . . 107.50(10)
                                yes
    S(3) Sn C(1) . . . 147.60(10)
                                yes
    N(11) C(11) S(1) . . . 114.0(3) yes
    N(12) C(11) S(1) . . . 120.2(3) yes
    N(12) C(11) N(11) . . . 125.8(4) yes
    C(13) N(11) C(11) . . . 117.0(4) yes
    C(14) C(13) N(11) . . . 121.4(5) yes
    C(15) C(14) C(13) . . . 117.0(5) yes
    N(12) C(15) C(14) . . . 123.7(5) yes
    C(15) N(12) C(11) . . . 115.0(4) yes
    N(21) C(21) S(2) . . . 114.5(3) yes
    N(22) C(21) S(2) . . . 120.3(4) yes
    N(22) C(21) N(21) . . . 125.2(4) yes
    C(23) N(21) C(21) . . . 117.1(4) yes
    C(24) C(23) N(21) . . . 121.9(5) yes
    C(25) C(24) C(23) . . . 116.7(5) yes
    N(22) C(25) C(24) . . . 123.8(5) yes
    C(25) N(22) C(21) . . . 115.4(4) yes
    N(31) C(31) S(3) . . . 114.4(3) yes
    N(32) C(31) S(3) . . . 118.7(3) yes
    N(32) C(31) N(31) . . . 126.8(4) yes
    C(33) N(31) C(31) . . . 115.9(4) yes
    C(34) C(33) N(31) . . . 121.8(4) yes
    C(35) C(34) C(33) . . . 117.1(5) yes
    N(32) C(35) C(34) . . . 123.7(5) yes
    C(35) N(32) C(31) . . . 114.6(4) yes
    C(3a) C(2a) C(1) . . . 113.(3)   yes
    C(3b) C(2b) C(1) . . . 117.6(11) yes
    C(4a) C(3a) C(2a) . . . 111.(3)   yes
    C(4b) C(3b) C(2b) . . . 117.8(14) yes