#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/56/2015680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015680
loop_
_publ_author_name
'Guo-Hai Xu'
'Jian-Fang Ma'
'Ying-Ying Liu'
'Shun-Li Li'
_publ_section_title
;Chloro(μ-6-methylpyridine-2-carboxylato)bis(6-methylpyridine-2-carboxylato)triphenylchromium(III)tin(IV)
 chlorotriphenyltin(IV)
;
_journal_coeditor_code           FA3038
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m581
_journal_page_last               m583
_journal_paper_doi               10.1107/S0108270106043484
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cr Sn (C6 H5)3 (C7 H6 N O2)3 Cl] [Sn (C6 H5)3 Cl (C H4 O)]'
_chemical_formula_moiety         'C39 H33 Cl Cr N3 O6 Sn , C19 H19 Cl O Sn'
_chemical_formula_sum            'C58 H52 Cl2 Cr N3 O7 Sn2'
_chemical_formula_weight         1263.31
_chemical_name_systematic
;
Chloro(μ-6-methylpyridine-2-carboxylato)bis(6-methylpyridine-2-
carboxylato)triphenylchromium(III)tin(IV) chlorotriphenyltin(IV)
;
_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           SHELXL97
_cell_angle_alpha                96.122(5)
_cell_angle_beta                 91.784(5)
_cell_angle_gamma                94.944(5)
_cell_formula_units_Z            2
_cell_length_a                   12.767(5)
_cell_length_b                   14.095(5)
_cell_length_c                   15.967(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.6
_cell_volume                     2843.9(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11436
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.303
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9854
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0263P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                7137
_reflns_number_total             9854
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fa3038.cif
_cod_data_source_block           I
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015680
_cod_database_fobs_code          2015680
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cr Cr1 0.78149(4) 0.27289(3) 0.76728(3) 0.03346(13) Uani d . 1
Sn Sn1 1.121480(19) 0.042045(16) 0.751782(15) 0.04067(7) Uani d . 1
Sn Sn2 0.50490(2) 0.667362(17) 0.732214(15) 0.04664(8) Uani d . 1
C C1 0.3456(3) 0.6044(3) 0.7268(2) 0.0495(9) Uani d . 1
C C2 0.3222(4) 0.5056(3) 0.7233(3) 0.0688(12) Uani d . 1
H H2 0.3768 0.4662 0.7261 0.083 Uiso calc R 1
C C3 0.2194(5) 0.4650(4) 0.7158(3) 0.0823(14) Uani d . 1
H H3 0.2057 0.3988 0.7135 0.099 Uiso calc R 1
C C4 0.1398(5) 0.5197(5) 0.7119(3) 0.0859(16) Uani d . 1
H H4 0.0708 0.4919 0.7068 0.103 Uiso calc R 1
C C5 0.1597(4) 0.6161(4) 0.7155(3) 0.0773(14) Uani d . 1
H H5 0.1038 0.6539 0.7126 0.093 Uiso calc R 1
C C6 0.2625(4) 0.6597(3) 0.7234(2) 0.0621(11) Uani d . 1
H H6 0.2746 0.7260 0.7263 0.074 Uiso calc R 1
C C7 0.6184(3) 0.6006(2) 0.6556(2) 0.0490(9) Uani d . 1
C C8 0.6034(4) 0.5921(3) 0.5683(2) 0.0684(12) Uani d . 1
H H8 0.5419 0.6106 0.5446 0.082 Uiso calc R 1
C C9 0.6784(5) 0.5568(3) 0.5166(3) 0.0826(15) Uani d . 1
H H9 0.6673 0.5509 0.4584 0.099 Uiso calc R 1
C C10 0.7686(5) 0.5306(3) 0.5507(4) 0.0878(16) Uani d . 1
H H10 0.8199 0.5084 0.5155 0.105 Uiso calc R 1
C C11 0.7851(4) 0.5364(3) 0.6364(3) 0.0742(13) Uani d . 1
H H11 0.8468 0.5174 0.6592 0.089 Uiso calc R 1
C C12 0.7093(3) 0.5709(3) 0.6885(3) 0.0601(11) Uani d . 1
H H12 0.7199 0.5741 0.7467 0.072 Uiso calc R 1
C C13 0.5587(3) 0.7730(2) 0.8323(2) 0.0479(9) Uani d . 1
C C14 0.6637(4) 0.8053(3) 0.8427(3) 0.0745(13) Uani d . 1
H H14 0.7108 0.7829 0.8036 0.089 Uiso calc R 1
C C15 0.7004(4) 0.8710(3) 0.9108(4) 0.0909(17) Uani d . 1
H H15 0.7717 0.8911 0.9175 0.109 Uiso calc R 1
C C16 0.6320(6) 0.9060(4) 0.9680(3) 0.0965(19) Uani d . 1
H H16 0.6562 0.9489 1.0142 0.116 Uiso calc R 1
C C17 0.5285(6) 0.8769(4) 0.9558(4) 0.128(3) Uani d . 1
H H17 0.4816 0.9007 0.9944 0.154 Uiso calc R 1
C C18 0.4902(4) 0.8127(4) 0.8879(3) 0.0940(18) Uani d . 1
H H18 0.4181 0.7965 0.8799 0.113 Uiso calc R 1
C C19 0.9995(3) -0.0619(3) 0.6968(2) 0.0484(9) Uani d . 1
C C20 0.9533(3) -0.0512(3) 0.6197(3) 0.0615(11) Uani d . 1
H H20 0.9731 0.0025 0.5928 0.074 Uiso calc R 1
C C21 0.8770(4) -0.1202(4) 0.5819(3) 0.0784(15) Uani d . 1
H H21 0.8453 -0.1128 0.5301 0.094 Uiso calc R 1
C C22 0.8487(4) -0.2003(4) 0.6223(4) 0.0885(18) Uani d . 1
H H22 0.7974 -0.2464 0.5974 0.106 Uiso calc R 1
C C23 0.8955(4) -0.2122(3) 0.6984(4) 0.0883(16) Uani d . 1
H H23 0.8772 -0.2668 0.7245 0.106 Uiso calc R 1
C C24 0.9700(3) -0.1428(3) 0.7360(3) 0.0649(11) Uani d . 1
H H24 1.0007 -0.1502 0.7882 0.078 Uiso calc R 1
C C25 1.2399(3) 0.0726(3) 0.6646(2) 0.0452(9) Uani d . 1
C C26 1.2889(3) -0.0027(3) 0.6250(3) 0.0636(11) Uani d . 1
H H26 1.2719 -0.0646 0.6387 0.076 Uiso calc R 1
C C27 1.3625(4) 0.0129(4) 0.5657(3) 0.0934(17) Uani d . 1
H H27 1.3946 -0.0383 0.5392 0.112 Uiso calc R 1
C C28 1.3889(4) 0.1043(4) 0.5452(3) 0.0889(16) Uani d . 1
H H28 1.4389 0.1148 0.5053 0.107 Uiso calc R 1
C C29 1.3416(4) 0.1780(4) 0.5834(3) 0.0812(15) Uani d . 1
H H29 1.3589 0.2398 0.5696 0.097 Uiso calc R 1
C C30 1.2680(3) 0.1628(3) 0.6427(3) 0.0608(11) Uani d . 1
H H30 1.2365 0.2147 0.6687 0.073 Uiso calc R 1
C C31 1.1062(3) 0.1349(3) 0.8637(2) 0.0536(10) Uani d . 1
C C32 1.0476(4) 0.1062(3) 0.9285(3) 0.0733(13) Uani d . 1
H H32 1.0156 0.0440 0.9242 0.088 Uiso calc R 1
C C33 1.0347(5) 0.1689(5) 1.0014(3) 0.101(2) Uani d . 1
H H33 0.9953 0.1488 1.0454 0.121 Uiso calc R 1
C C34 1.0816(6) 0.2597(6) 1.0056(4) 0.125(3) Uani d . 1
H H34 1.0723 0.3026 1.0527 0.150 Uiso calc R 1
C C35 1.1410(6) 0.2892(4) 0.9435(5) 0.129(3) Uani d . 1
H H35 1.1734 0.3513 0.9483 0.155 Uiso calc R 1
C C36 1.1537(5) 0.2264(3) 0.8722(3) 0.0938(17) Uani d . 1
H H36 1.1952 0.2469 0.8296 0.113 Uiso calc R 1
C C37 0.5650(3) 0.2137(2) 0.7928(2) 0.0435(8) Uani d . 1
C C38 0.4730(3) 0.1649(3) 0.8102(3) 0.0596(11) Uani d . 1
H H38 0.4166 0.1973 0.8298 0.072 Uiso calc R 1
C C39 0.4654(3) 0.0658(3) 0.7978(3) 0.0673(12) Uani d . 1
H H39 0.4055 0.0302 0.8128 0.081 Uiso calc R 1
C C40 0.5460(3) 0.0217(3) 0.7637(3) 0.0598(11) Uani d . 1
H H40 0.5391 -0.0445 0.7507 0.072 Uiso calc R 1
C C41 0.6392(3) 0.0739(2) 0.7476(2) 0.0459(9) Uani d . 1
C C42 0.5775(3) 0.3209(3) 0.7992(2) 0.0463(9) Uani d . 1
C C43 0.7277(4) 0.0245(3) 0.7095(3) 0.0747(13) Uani d . 1
H H43A 0.7561 0.0594 0.6657 0.112 Uiso calc R 1
H H43B 0.7023 -0.0392 0.6861 0.112 Uiso calc R 1
H H43C 0.7816 0.0214 0.7521 0.112 Uiso calc R 1
C C44 0.8921(3) 0.2271(2) 0.6201(2) 0.0424(8) Uani d . 1
C C45 0.9336(4) 0.2255(3) 0.5423(2) 0.0626(11) Uani d . 1
H H45 1.0010 0.2072 0.5334 0.075 Uiso calc R 1
C C46 0.8725(4) 0.2520(3) 0.4771(2) 0.0752(14) Uani d . 1
H H46 0.8984 0.2516 0.4233 0.090 Uiso calc R 1
C C47 0.7750(4) 0.2784(3) 0.4922(2) 0.0642(11) Uani d . 1
H H47 0.7338 0.2959 0.4484 0.077 Uiso calc R 1
C C48 0.7354(3) 0.2797(2) 0.5728(2) 0.0446(9) Uani d . 1
C C49 0.9473(3) 0.1903(2) 0.6929(2) 0.0429(8) Uani d . 1
C C50 0.6272(3) 0.3067(3) 0.5885(2) 0.0552(10) Uani d . 1
H H50A 0.5920 0.2618 0.6217 0.083 Uiso calc R 1
H H50B 0.5889 0.3059 0.5357 0.083 Uiso calc R 1
H H50C 0.6308 0.3699 0.6183 0.083 Uiso calc R 1
C C51 0.8532(3) 0.3930(2) 0.9133(2) 0.0447(9) Uani d . 1
C C52 0.8676(3) 0.4383(3) 0.9945(2) 0.0612(11) Uani d . 1
H H52 0.8963 0.5015 1.0044 0.073 Uiso calc R 1
C C53 0.8387(4) 0.3877(3) 1.0600(3) 0.0760(14) Uani d . 1
H H53 0.8442 0.4175 1.1150 0.091 Uiso calc R 1
C C54 0.8020(4) 0.2938(3) 1.0445(2) 0.0648(12) Uani d . 1
H H54 0.7860 0.2584 1.0891 0.078 Uiso calc R 1
C C55 0.7883(3) 0.2509(3) 0.9622(2) 0.0493(9) Uani d . 1
C C56 0.8881(3) 0.4415(3) 0.8382(2) 0.0469(9) Uani d . 1
C C57 0.7519(4) 0.1464(3) 0.9439(2) 0.0661(12) Uani d . 1
H H57A 0.6767 0.1388 0.9358 0.099 Uiso calc R 1
H H57B 0.7723 0.1132 0.9904 0.099 Uiso calc R 1
H H57C 0.7834 0.1203 0.8937 0.099 Uiso calc R 1
C C58 0.6188(12) 0.5746(8) 0.9132(10) 0.144(5) Uani d PD 0.56
C C59 0.5241(15) 0.5827(9) 0.9262(8) 0.120(6) Uani d PD 0.44
N N1 0.6500(2) 0.17042(17) 0.76501(16) 0.0350(6) Uani d . 1
N N2 0.7955(2) 0.25554(17) 0.63662(16) 0.0362(6) Uani d . 1
N N3 0.8106(2) 0.30178(19) 0.89732(16) 0.0397(7) Uani d . 1
O O1 0.66929(18) 0.35730(15) 0.78253(14) 0.0411(5) Uani d . 1
O O2 0.5032(2) 0.36720(18) 0.8173(2) 0.0701(8) Uani d . 1
O O3 0.89799(18) 0.19122(16) 0.76041(14) 0.0449(6) Uani d . 1
O O4 1.0335(2) 0.15843(18) 0.68137(16) 0.0536(6) Uani d . 1
O O5 0.87799(19) 0.38630(16) 0.76783(14) 0.0455(6) Uani d . 1
O O6 0.9253(3) 0.5240(2) 0.84637(17) 0.0768(9) Uani d . 1
O O7 0.5433(3) 0.56069(18) 0.83625(17) 0.0631(8) Uani d D 1
Cl Cl1 1.21367(8) -0.07609(7) 0.82594(6) 0.0587(3) Uani d . 1
Cl Cl2 0.46983(10) 0.78780(7) 0.63496(6) 0.0640(3) Uani d . 1
H H7O 0.533(3) 0.4995(15) 0.8194(16) 0.096 Uiso d D 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'
Cr Cr 0.3209 0.6236 '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'
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_publ_flag
O5 Cr1 O1 87.58(10) ?
O5 Cr1 O3 91.03(11) ?
O1 Cr1 O3 175.81(10) ?
O5 Cr1 N3 81.46(10) ?
O1 Cr1 N3 85.98(10) ?
O3 Cr1 N3 89.91(10) ?
O5 Cr1 N2 86.46(10) ?
O1 Cr1 N2 103.20(10) ?
O3 Cr1 N2 80.64(10) ?
N3 Cr1 N2 164.53(11) ?
O5 Cr1 N1 167.22(11) ?
O1 Cr1 N1 79.85(10) ?
O3 Cr1 N1 101.67(11) ?
N3 Cr1 N1 99.81(10) ?
N2 Cr1 N1 94.11(10) ?
C31 Sn1 C25 121.44(16) ?
C31 Sn1 C19 124.04(15) ?
C25 Sn1 C19 112.05(14) ?
C31 Sn1 O4 85.42(12) ?
C25 Sn1 O4 82.19(11) ?
C19 Sn1 O4 86.64(13) ?
C31 Sn1 Cl1 93.88(11) ?
C25 Sn1 Cl1 97.77(10) ?
C19 Sn1 Cl1 94.17(11) ?
O4 Sn1 Cl1 179.14(7) yes
C13 Sn2 C7 118.75(15) ?
C13 Sn2 C1 120.07(14) ?
C7 Sn2 C1 119.49(14) ?
C13 Sn2 O7 82.03(12) ?
C7 Sn2 O7 87.40(12) ?
C1 Sn2 O7 87.59(13) ?
C13 Sn2 Cl2 93.19(10) ?
C7 Sn2 Cl2 95.15(10) ?
C1 Sn2 Cl2 94.65(10) ?
O7 Sn2 Cl2 175.21(7) yes
C6 C1 C2 117.3(4) ?
C6 C1 Sn2 121.2(3) ?
C2 C1 Sn2 121.5(3) ?
C3 C2 C1 121.2(4) ?
C3 C2 H2 119.4 ?
C1 C2 H2 119.4 ?
C4 C3 C2 120.6(5) ?
C4 C3 H3 119.7 ?
C2 C3 H3 119.7 ?
C3 C4 C5 119.7(5) ?
C3 C4 H4 120.2 ?
C5 C4 H4 120.2 ?
C4 C5 C6 121.3(5) ?
C4 C5 H5 119.3 ?
C6 C5 H5 119.3 ?
C1 C6 C5 119.8(4) ?
C1 C6 H6 120.1 ?
C5 C6 H6 120.1 ?
C12 C7 C8 118.1(4) ?
C12 C7 Sn2 122.9(3) ?
C8 C7 Sn2 118.9(3) ?
C9 C8 C7 120.8(4) ?
C9 C8 H8 119.6 ?
C7 C8 H8 119.6 ?
C10 C9 C8 119.9(5) ?
C10 C9 H9 120.1 ?
C8 C9 H9 120.1 ?
C9 C10 C11 120.9(5) ?
C9 C10 H10 119.6 ?
C11 C10 H10 119.6 ?
C10 C11 C12 119.4(5) ?
C10 C11 H11 120.3 ?
C12 C11 H11 120.3 ?
C7 C12 C11 120.9(4) ?
C7 C12 H12 119.5 ?
C11 C12 H12 119.5 ?
C14 C13 C18 117.8(4) ?
C14 C13 Sn2 120.8(3) ?
C18 C13 Sn2 121.4(3) ?
C13 C14 C15 121.0(5) ?
C13 C14 H14 119.5 ?
C15 C14 H14 119.5 ?
C14 C15 C16 120.3(5) ?
C14 C15 H15 119.9 ?
C16 C15 H15 119.9 ?
C17 C16 C15 118.5(5) ?
C17 C16 H16 120.7 ?
C15 C16 H16 120.7 ?
C16 C17 C18 122.2(5) ?
C16 C17 H17 118.9 ?
C18 C17 H17 118.9 ?
C17 C18 C13 119.9(5) ?
C17 C18 H18 120.0 ?
C13 C18 H18 120.0 ?
C20 C19 C24 119.4(4) ?
C20 C19 Sn1 119.9(3) ?
C24 C19 Sn1 120.7(3) ?
C19 C20 C21 120.3(4) ?
C19 C20 H20 119.9 ?
C21 C20 H20 119.9 ?
C22 C21 C20 119.3(5) ?
C22 C21 H21 120.3 ?
C20 C21 H21 120.3 ?
C23 C22 C21 120.7(5) ?
C23 C22 H22 119.6 ?
C21 C22 H22 119.6 ?
C22 C23 C24 119.6(5) ?
C22 C23 H23 120.2 ?
C24 C23 H23 120.2 ?
C23 C24 C19 120.7(5) ?
C23 C24 H24 119.7 ?
C19 C24 H24 119.7 ?
C30 C25 C26 117.6(4) ?
C30 C25 Sn1 123.8(3) ?
C26 C25 Sn1 118.5(3) ?
C27 C26 C25 120.6(4) ?
C27 C26 H26 119.7 ?
C25 C26 H26 119.7 ?
C28 C27 C26 120.3(5) ?
C28 C27 H27 119.8 ?
C26 C27 H27 119.8 ?
C29 C28 C27 119.4(4) ?
C29 C28 H28 120.3 ?
C27 C28 H28 120.3 ?
C28 C29 C30 120.5(4) ?
C28 C29 H29 119.8 ?
C30 C29 H29 119.8 ?
C29 C30 C25 121.5(4) ?
C29 C30 H30 119.2 ?
C25 C30 H30 119.2 ?
C36 C31 C32 118.1(4) ?
C36 C31 Sn1 120.3(3) ?
C32 C31 Sn1 121.6(3) ?
C31 C32 C33 121.5(5) ?
C31 C32 H32 119.3 ?
C33 C32 H32 119.3 ?
C34 C33 C32 117.9(6) ?
C34 C33 H33 121.0 ?
C32 C33 H33 121.0 ?
C35 C34 C33 121.8(6) ?
C35 C34 H34 119.1 ?
C33 C34 H34 119.1 ?
C34 C35 C36 119.7(7) ?
C34 C35 H35 120.2 ?
C36 C35 H35 120.2 ?
C31 C36 C35 121.0(6) ?
C31 C36 H36 119.5 ?
C35 C36 H36 119.5 ?
N1 C37 C38 123.4(3) ?
N1 C37 C42 114.8(3) ?
C38 C37 C42 121.7(3) ?
C37 C38 C39 118.3(4) ?
C37 C38 H38 120.8 ?
C39 C38 H38 120.8 ?
C40 C39 C38 119.1(4) ?
C40 C39 H39 120.5 ?
C38 C39 H39 120.5 ?
C39 C40 C41 120.8(4) ?
C39 C40 H40 119.6 ?
C41 C40 H40 119.6 ?
N1 C41 C40 120.4(3) ?
N1 C41 C43 119.2(3) ?
C40 C41 C43 120.4(3) ?
O2 C42 O1 124.7(3) ?
O2 C42 C37 120.4(3) ?
O1 C42 C37 114.9(3) ?
C41 C43 H43A 109.5 ?
C41 C43 H43B 109.5 ?
H43A C43 H43B 109.5 ?
C41 C43 H43C 109.5 ?
H43A C43 H43C 109.5 ?
H43B C43 H43C 109.5 ?
N2 C44 C45 123.2(3) ?
N2 C44 C49 114.5(3) ?
C45 C44 C49 122.2(3) ?
C44 C45 C46 118.0(4) ?
C44 C45 H45 121.0 ?
C46 C45 H45 121.0 ?
C47 C46 C45 119.5(4) ?
C47 C46 H46 120.2 ?
C45 C46 H46 120.2 ?
C46 C47 C48 120.8(4) ?
C46 C47 H47 119.6 ?
C48 C47 H47 119.6 ?
N2 C48 C47 119.7(3) ?
N2 C48 C50 119.8(3) ?
C47 C48 C50 120.6(3) ?
O4 C49 O3 125.6(3) ?
O4 C49 C44 118.3(3) ?
O3 C49 C44 115.9(3) ?
C48 C50 H50A 109.5 ?
C48 C50 H50B 109.5 ?
H50A C50 H50B 109.5 ?
C48 C50 H50C 109.5 ?
H50A C50 H50C 109.5 ?
H50B C50 H50C 109.5 ?
N3 C51 C52 121.8(3) ?
N3 C51 C56 116.3(3) ?
C52 C51 C56 121.9(3) ?
C53 C52 C51 118.4(4) ?
C53 C52 H52 120.8 ?
C51 C52 H52 120.8 ?
C54 C53 C52 119.9(4) ?
C54 C53 H53 120.1 ?
C52 C53 H53 120.1 ?
C53 C54 C55 120.0(4) ?
C53 C54 H54 120.0 ?
C55 C54 H54 120.0 ?
N3 C55 C54 120.3(3) ?
N3 C55 C57 118.9(3) ?
C54 C55 C57 120.8(3) ?
O6 C56 O5 125.1(3) ?
O6 C56 C51 120.8(3) ?
O5 C56 C51 114.0(3) ?
C55 C57 H57A 109.5 ?
C55 C57 H57B 109.5 ?
H57A C57 H57B 109.5 ?
C55 C57 H57C 109.5 ?
H57A C57 H57C 109.5 ?
H57B C57 H57C 109.5 ?
C41 N1 C37 117.6(3) ?
C41 N1 Cr1 132.4(2) ?
C37 N1 Cr1 109.8(2) ?
C48 N2 C44 118.7(3) ?
C48 N2 Cr1 132.2(2) ?
C44 N2 Cr1 108.3(2) ?
C55 N3 C51 119.3(3) ?
C55 N3 Cr1 132.7(2) ?
C51 N3 Cr1 107.8(2) ?
C42 O1 Cr1 118.5(2) ?
C49 O3 Cr1 115.2(2) ?
C49 O4 Sn1 130.9(2) ?
C56 O5 Cr1 115.5(2) ?
C59 O7 Sn2 122.6(5) ?
C58 O7 Sn2 131.2(5) ?
C59 O7 H7O 113(2) ?
C58 O7 H7O 109(2) ?
Sn2 O7 H7O 115.9(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 O1 1.944(2) yes
Cr1 O3 1.957(2) yes
Cr1 O5 1.931(2) yes
Cr1 N1 2.115(3) yes
Cr1 N2 2.090(3) yes
Cr1 N3 2.088(3) yes
Sn1 C31 2.124(4) ?
Sn1 C25 2.135(3) ?
Sn1 C19 2.143(4) ?
Sn1 O4 2.419(2) yes
Sn1 Cl1 2.4963(11) yes
Sn2 C13 2.119(4) ?
Sn2 C7 2.140(4) ?
Sn2 C1 2.143(4) ?
Sn2 O7 2.423(3) yes
Sn2 Cl2 2.4786(11) yes
C1 C6 1.373(5) ?
C1 C2 1.394(5) ?
C2 C3 1.382(6) ?
C2 H2 0.9300 ?
C3 C4 1.332(7) ?
C3 H3 0.9300 ?
C4 C5 1.355(7) ?
C4 H4 0.9300 ?
C5 C6 1.396(6) ?
C5 H5 0.9300 ?
C6 H6 0.9300 ?
C7 C12 1.376(5) ?
C7 C8 1.392(5) ?
C8 C9 1.374(6) ?
C8 H8 0.9300 ?
C9 C10 1.354(7) ?
C9 H9 0.9300 ?
C10 C11 1.370(7) ?
C10 H10 0.9300 ?
C11 C12 1.383(6) ?
C11 H11 0.9300 ?
C12 H12 0.9300 ?
C13 C14 1.377(6) ?
C13 C18 1.377(6) ?
C14 C15 1.392(6) ?
C14 H14 0.9300 ?
C15 C16 1.366(7) ?
C15 H15 0.9300 ?
C16 C17 1.351(8) ?
C16 H16 0.9300 ?
C17 C18 1.384(7) ?
C17 H17 0.9300 ?
C18 H18 0.9300 ?
C19 C20 1.377(5) ?
C19 C24 1.388(5) ?
C20 C21 1.391(6) ?
C20 H20 0.9300 ?
C21 C22 1.384(7) ?
C21 H21 0.9300 ?
C22 C23 1.371(7) ?
C22 H22 0.9300 ?
C23 C24 1.379(6) ?
C23 H23 0.9300 ?
C24 H24 0.9300 ?
C25 C30 1.375(5) ?
C25 C26 1.383(5) ?
C26 C27 1.377(6) ?
C26 H26 0.9300 ?
C27 C28 1.378(7) ?
C27 H27 0.9300 ?
C28 C29 1.347(7) ?
C28 H28 0.9300 ?
C29 C30 1.375(6) ?
C29 H29 0.9300 ?
C30 H30 0.9300 ?
C31 C36 1.370(6) ?
C31 C32 1.370(6) ?
C32 C33 1.407(6) ?
C32 H32 0.9300 ?
C33 C34 1.360(9) ?
C33 H33 0.9300 ?
C34 C35 1.347(9) ?
C34 H34 0.9300 ?
C35 C36 1.388(7) ?
C35 H35 0.9300 ?
C36 H36 0.9300 ?
C37 N1 1.354(4) ?
C37 C38 1.360(5) ?
C37 C42 1.498(5) ?
C38 C39 1.384(5) ?
C38 H38 0.9300 ?
C39 C40 1.347(6) ?
C39 H39 0.9300 ?
C40 C41 1.391(5) ?
C40 H40 0.9300 ?
C41 N1 1.353(4) ?
C41 C43 1.489(5) ?
C42 O2 1.221(4) ?
C42 O1 1.285(4) ?
C43 H43A 0.9600 ?
C43 H43B 0.9600 ?
C43 H43C 0.9600 ?
C44 N2 1.354(4) ?
C44 C45 1.363(5) ?
C44 C49 1.503(5) ?
C45 C46 1.384(6) ?
C45 H45 0.9300 ?
C46 C47 1.351(6) ?
C46 H46 0.9300 ?
C47 C48 1.395(5) ?
C47 H47 0.9300 ?
C48 N2 1.347(4) ?
C48 C50 1.486(5) ?
C49 O4 1.235(4) ?
C49 O3 1.265(4) ?
C50 H50A 0.9600 ?
C50 H50B 0.9600 ?
C50 H50C 0.9600 ?
C51 N3 1.347(4) ?
C51 C52 1.382(5) ?
C51 C56 1.503(5) ?
C52 C53 1.370(6) ?
C52 H52 0.9300 ?
C53 C54 1.359(6) ?
C53 H53 0.9300 ?
C54 C55 1.387(5) ?
C54 H54 0.9300 ?
C55 N3 1.346(4) ?
C55 C57 1.500(5) ?
C56 O6 1.210(4) ?
C56 O5 1.293(4) ?
C57 H57A 0.9600 ?
C57 H57B 0.9600 ?
C57 H57C 0.9600 ?
C58 O7 1.522(12) ?
C59 O7 1.469(11) ?
O7 H7O 0.873(18) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O7 H7O O2 . 0.873(18) 1.87(2) 2.714(4) 163(3)
C39 H39 Cl1 1_455 0.93 2.78 3.702(4) 169.1
C40 H40 Cl2 1_545 0.93 2.90 3.730(4) 149.8
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C13 Sn2 C1 C6 58.8(3)
C7 Sn2 C1 C6 -136.2(3)
O7 Sn2 C1 C6 138.1(3)
Cl2 Sn2 C1 C6 -37.6(3)
C13 Sn2 C1 C2 -123.8(3)
C7 Sn2 C1 C2 41.2(3)
O7 Sn2 C1 C2 -44.4(3)
Cl2 Sn2 C1 C2 139.8(3)
C6 C1 C2 C3 0.6(6)
Sn2 C1 C2 C3 -176.9(3)
C1 C2 C3 C4 -0.1(7)
C2 C3 C4 C5 -0.1(8)
C3 C4 C5 C6 -0.2(7)
C2 C1 C6 C5 -0.9(5)
Sn2 C1 C6 C5 176.7(3)
C4 C5 C6 C1 0.7(6)
C13 Sn2 C7 C12 43.0(3)
C1 Sn2 C7 C12 -122.2(3)
O7 Sn2 C7 C12 -36.5(3)
Cl2 Sn2 C7 C12 139.5(3)
C13 Sn2 C7 C8 -132.8(3)
C1 Sn2 C7 C8 62.0(3)
O7 Sn2 C7 C8 147.7(3)
Cl2 Sn2 C7 C8 -36.3(3)
C12 C7 C8 C9 -1.3(6)
Sn2 C7 C8 C9 174.7(3)
C7 C8 C9 C10 -0.6(7)
C8 C9 C10 C11 1.8(8)
C9 C10 C11 C12 -1.0(7)
C8 C7 C12 C11 2.0(6)
Sn2 C7 C12 C11 -173.8(3)
C10 C11 C12 C7 -0.9(6)
C7 Sn2 C13 C14 6.6(4)
C1 Sn2 C13 C14 171.7(3)
O7 Sn2 C13 C14 89.2(3)
Cl2 Sn2 C13 C14 -91.1(3)
C7 Sn2 C13 C18 -174.6(4)
C1 Sn2 C13 C18 -9.5(4)
O7 Sn2 C13 C18 -92.0(4)
Cl2 Sn2 C13 C18 87.7(4)
C18 C13 C14 C15 4.6(7)
Sn2 C13 C14 C15 -176.6(4)
C13 C14 C15 C16 -1.2(8)
C14 C15 C16 C17 -1.3(9)
C15 C16 C17 C18 0.3(10)
C16 C17 C18 C13 3.1(10)
C14 C13 C18 C17 -5.4(8)
Sn2 C13 C18 C17 175.8(5)
C31 Sn1 C19 C20 113.4(3)
C25 Sn1 C19 C20 -49.0(3)
O4 Sn1 C19 C20 31.2(3)
Cl1 Sn1 C19 C20 -149.1(3)
C31 Sn1 C19 C24 -69.9(3)
C25 Sn1 C19 C24 127.8(3)
O4 Sn1 C19 C24 -152.0(3)
Cl1 Sn1 C19 C24 27.7(3)
C24 C19 C20 C21 0.6(6)
Sn1 C19 C20 C21 177.4(3)
C19 C20 C21 C22 -0.5(6)
C20 C21 C22 C23 -0.4(7)
C21 C22 C23 C24 1.4(7)
C22 C23 C24 C19 -1.3(7)
C20 C19 C24 C23 0.3(6)
Sn1 C19 C24 C23 -176.4(3)
C31 Sn1 C25 C30 -40.1(4)
C19 Sn1 C25 C30 122.7(3)
O4 Sn1 C25 C30 39.6(3)
Cl1 Sn1 C25 C30 -139.5(3)
C31 Sn1 C25 C26 142.4(3)
C19 Sn1 C25 C26 -54.8(3)
O4 Sn1 C25 C26 -137.9(3)
Cl1 Sn1 C25 C26 43.0(3)
C30 C25 C26 C27 -0.4(6)
Sn1 C25 C26 C27 177.2(4)
C25 C26 C27 C28 0.4(8)
C26 C27 C28 C29 -0.4(9)
C27 C28 C29 C30 0.3(8)
C28 C29 C30 C25 -0.3(7)
C26 C25 C30 C29 0.4(6)
Sn1 C25 C30 C29 -177.1(3)
C25 Sn1 C31 C36 16.1(4)
C19 Sn1 C31 C36 -144.7(4)
O4 Sn1 C31 C36 -61.8(4)
Cl1 Sn1 C31 C36 117.7(4)
C25 Sn1 C31 C32 -165.1(3)
C19 Sn1 C31 C32 34.2(4)
O4 Sn1 C31 C32 117.0(3)
Cl1 Sn1 C31 C32 -63.5(3)
C36 C31 C32 C33 1.0(7)
Sn1 C31 C32 C33 -177.9(3)
C31 C32 C33 C34 0.6(8)
C32 C33 C34 C35 -1.7(10)
C33 C34 C35 C36 1.3(11)
C32 C31 C36 C35 -1.5(8)
Sn1 C31 C36 C35 177.4(5)
C34 C35 C36 C31 0.4(10)
N1 C37 C38 C39 -0.8(6)
C42 C37 C38 C39 176.0(4)
C37 C38 C39 C40 -4.6(6)
C38 C39 C40 C41 5.4(6)
C39 C40 C41 N1 -0.8(6)
C39 C40 C41 C43 -179.7(4)
N1 C37 C42 O2 174.3(3)
C38 C37 C42 O2 -2.7(6)
N1 C37 C42 O1 -4.2(4)
C38 C37 C42 O1 178.7(3)
N2 C44 C45 C46 -1.7(6)
C49 C44 C45 C46 173.7(4)
C44 C45 C46 C47 0.1(7)
C45 C46 C47 C48 0.3(7)
C46 C47 C48 N2 0.8(6)
C46 C47 C48 C50 -178.6(4)
N2 C44 C49 O4 176.3(3)
C45 C44 C49 O4 0.6(5)
N2 C44 C49 O3 -0.7(4)
C45 C44 C49 O3 -176.4(3)
N3 C51 C52 C53 0.8(6)
C56 C51 C52 C53 -176.6(4)
C51 C52 C53 C54 3.4(7)
C52 C53 C54 C55 -3.6(7)
C53 C54 C55 N3 -0.4(7)
C53 C54 C55 C57 177.6(4)
N3 C51 C56 O6 178.6(4)
C52 C51 C56 O6 -3.9(6)
N3 C51 C56 O5 -3.8(5)
C52 C51 C56 O5 173.7(4)
C40 C41 N1 C37 -4.4(5)
C43 C41 N1 C37 174.5(3)
C40 C41 N1 Cr1 169.7(3)
C43 C41 N1 Cr1 -11.4(5)
C38 C37 N1 C41 5.3(5)
C42 C37 N1 C41 -171.7(3)
C38 C37 N1 Cr1 -170.1(3)
C42 C37 N1 Cr1 12.9(3)
O5 Cr1 N1 C41 161.7(4)
O1 Cr1 N1 C41 172.3(3)
O3 Cr1 N1 C41 -11.7(3)
N3 Cr1 N1 C41 -103.6(3)
N2 Cr1 N1 C41 69.6(3)
O5 Cr1 N1 C37 -23.8(6)
O1 Cr1 N1 C37 -13.2(2)
O3 Cr1 N1 C37 162.8(2)
N3 Cr1 N1 C37 70.9(2)
N2 Cr1 N1 C37 -115.9(2)
C47 C48 N2 C44 -2.4(5)
C50 C48 N2 C44 177.1(3)
C47 C48 N2 Cr1 166.1(3)
C50 C48 N2 Cr1 -14.4(5)
C45 C44 N2 C48 2.9(5)
C49 C44 N2 C48 -172.8(3)
C45 C44 N2 Cr1 -168.1(3)
C49 C44 N2 Cr1 16.2(3)
O5 Cr1 N2 C48 -97.0(3)
O1 Cr1 N2 C48 -10.4(3)
O3 Cr1 N2 C48 171.3(3)
N3 Cr1 N2 C48 -135.6(4)
N1 Cr1 N2 C48 70.2(3)
O5 Cr1 N2 C44 72.3(2)
O1 Cr1 N2 C44 159.0(2)
O3 Cr1 N2 C44 -19.3(2)
N3 Cr1 N2 C44 33.7(5)
N1 Cr1 N2 C44 -120.5(2)
C54 C55 N3 C51 4.5(5)
C57 C55 N3 C51 -173.5(3)
C54 C55 N3 Cr1 -169.5(3)
C57 C55 N3 Cr1 12.6(5)
C52 C51 N3 C55 -4.7(5)
C56 C51 N3 C55 172.8(3)
C52 C51 N3 Cr1 170.6(3)
C56 C51 N3 Cr1 -11.9(4)
O5 Cr1 N3 C55 -168.6(3)
O1 Cr1 N3 C55 103.3(3)
O3 Cr1 N3 C55 -77.5(3)
N2 Cr1 N3 C55 -129.5(4)
N1 Cr1 N3 C55 24.3(3)
O5 Cr1 N3 C51 17.0(2)
O1 Cr1 N3 C51 -71.2(2)
O3 Cr1 N3 C51 108.0(2)
N2 Cr1 N3 C51 56.0(5)
N1 Cr1 N3 C51 -150.1(2)
O2 C42 O1 Cr1 173.3(3)
C37 C42 O1 Cr1 -8.2(4)
O5 Cr1 O1 C42 -170.4(2)
N3 Cr1 O1 C42 -88.8(2)
N2 Cr1 O1 C42 103.8(2)
N1 Cr1 O1 C42 12.0(2)
O4 C49 O3 Cr1 166.1(3)
C44 C49 O3 Cr1 -17.1(4)
O5 Cr1 O3 C49 -65.8(2)
N3 Cr1 O3 C49 -147.3(2)
N2 Cr1 O3 C49 20.4(2)
N1 Cr1 O3 C49 112.7(2)
O3 C49 O4 Sn1 22.9(5)
C44 C49 O4 Sn1 -153.8(2)
C31 Sn1 O4 C49 -57.0(3)
C25 Sn1 O4 C49 -179.6(3)
C19 Sn1 O4 C49 67.5(3)
O6 C56 O5 Cr1 -162.9(3)
C51 C56 O5 Cr1 19.6(4)
O1 Cr1 O5 C56 65.6(3)
O3 Cr1 O5 C56 -110.5(3)
N3 Cr1 O5 C56 -20.7(3)
N2 Cr1 O5 C56 169.0(3)
N1 Cr1 O5 C56 76.0(5)
C13 Sn2 O7 C59 37.2(10)
C7 Sn2 O7 C59 156.7(10)
C1 Sn2 O7 C59 -83.6(10)
C13 Sn2 O7 C58 -24.7(9)
C7 Sn2 O7 C58 94.8(9)
C1 Sn2 O7 C58 -145.5(9)
