#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:59:04 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224381 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/93/7049309.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_7049309
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Kuzmin, Alexey V.'
'Shestakov, Alexander F.'
'Khasanov, Salavat S.'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Coordination-induced metal-to-macrocycle charge transfer and effect of
 cations on reorientation of the CN ligand in the
 {SnL₂Mac}²⁻ dianions (L = CN⁻,
 OCN⁻, Im⁻; Mac = phthalo- or naphthalocyanine).
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4961
_journal_page_last               4972
_journal_paper_doi               10.1039/c9dt00655a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C18 H36 K N2 O6), C34 H16 N10 O2 Sn'
_chemical_formula_sum            'C70 H88 K2 N14 O14 Sn'
_chemical_formula_weight         1546.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-03-30
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5332)
;
_audit_update_record
;
2019-01-31 deposited with the CCDC.    2019-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                99.141(4)
_cell_angle_beta                 110.940(5)
_cell_angle_gamma                114.613(5)
_cell_formula_units_Z            1
_cell_length_a                   12.9251(7)
_cell_length_b                   13.2450(6)
_cell_length_c                   13.5088(7)
_cell_measurement_reflns_used    15788
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.4750
_cell_measurement_theta_min      1.8660
_cell_volume                     1830.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.89 200.89   1.00  100.00    --   28.00  73.42 -25.61  190
  2  ω     10.89 199.89   1.00  100.00    --   28.00  73.42  94.39  189
  3  ω     10.89 200.89   1.00  100.00    --   28.00  73.42-145.61  190
  4  ω    116.89 199.89   1.00  100.00    --   28.00  73.42 154.39   83
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0310574000
_diffrn_orient_matrix_UB_12      -0.0117201000
_diffrn_orient_matrix_UB_13      -0.0303819000
_diffrn_orient_matrix_UB_21      0.0528575000
_diffrn_orient_matrix_UB_22      0.0140168000
_diffrn_orient_matrix_UB_23      0.0518755000
_diffrn_orient_matrix_UB_31      -0.0304765000
_diffrn_orient_matrix_UB_32      -0.0605016000
_diffrn_orient_matrix_UB_33      -0.0049303000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19804
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.336
_diffrn_reflns_theta_min         1.732
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_target            MoK\a
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0516
_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)+(0.0784P)²+0.6790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7468
_reflns_number_total             9101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00655a2.cif
_cod_data_source_block           SnNCO2Pc2Crypt222K
_cod_depositor_comments
'Adding full bibliography for 7049308--7049311.cif.'
_cod_original_cell_volume        1830.15(17)
_cod_database_code               7049309
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C70 H88 K2 N14 O14 Sn1 '
_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.
;
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C305(H30I,
 H30J), C306(H30K,H30L), C307(H30M,H30N), C308(H30O,H30P), C309(H30Q,H30R),
 C310(H31A,H31B), C311(H31C,H31D), C312(H31E,H31F), C313(H31G,H31H), C314(H31I,
 H31J), C315(H31K,H31L), C316(H31M,H31N)
2.b Aromatic/amide H refined with riding coordinates:
 C109(H109), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.148
_oxdiff_exptl_absorpt_empirical_full_min 0.869
loop_
_space_group_symop_operation_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_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
K3 K 0.26121(6) 0.76329(5) 0.52160(5) 0.02164(14) Uani 1 1 d . . . . .
O301 O 0.1102(2) 0.61119(19) 0.28626(17) 0.0251(4) Uani 1 1 d . . . . .
O302 O 0.1058(2) 0.82188(19) 0.35803(17) 0.0266(5) Uani 1 1 d . . . . .
O303 O 0.2189(2) 0.58036(19) 0.6121(2) 0.0302(5) Uani 1 1 d . . . . .
O304 O 0.1380(2) 0.7445(2) 0.65853(18) 0.0275(5) Uani 1 1 d . . . . .
O305 O 0.5150(2) 0.8208(2) 0.56161(19) 0.0298(5) Uani 1 1 d . . . . .
O306 O 0.4691(2) 0.99419(19) 0.65758(19) 0.0311(5) Uani 1 1 d . . . . .
N301 N 0.3066(2) 0.5662(2) 0.4439(2) 0.0256(5) Uani 1 1 d . . . . .
N302 N 0.2159(3) 0.9622(2) 0.5989(2) 0.0278(6) Uani 1 1 d . . . . .
C301 C 0.2042(3) 0.4885(3) 0.3267(3) 0.0304(7) Uani 1 1 d . . . . .
H30A H 0.125268 0.434054 0.329141 0.036 Uiso 1 1 calc R . . . .
H30B H 0.231546 0.439103 0.292567 0.036 Uiso 1 1 calc R . . . .
C302 C 0.1717(3) 0.5551(3) 0.2512(3) 0.0298(7) Uani 1 1 d . . . . .
H30C H 0.251699 0.616294 0.254987 0.036 Uiso 1 1 calc R . . . .
H30D H 0.113529 0.498941 0.171469 0.036 Uiso 1 1 calc R . . . .
C303 C 0.0729(3) 0.6679(3) 0.2105(3) 0.0272(6) Uani 1 1 d . . . . .
H30E H 0.010554 0.607720 0.132844 0.033 Uiso 1 1 calc R . . . .
H30F H 0.149520 0.726772 0.208007 0.033 Uiso 1 1 calc R . . . .
C304 C 0.0123(3) 0.7292(3) 0.2499(3) 0.0269(6) Uani 1 1 d . . . . .
H30G H -0.019754 0.763115 0.194222 0.032 Uiso 1 1 calc R . . . .
H30H H -0.061870 0.671092 0.256021 0.032 Uiso 1 1 calc R . . . .
C305 C 0.0549(3) 0.8880(3) 0.3939(3) 0.0311(7) Uani 1 1 d . . . . .
H30I H -0.015204 0.837136 0.408767 0.037 Uiso 1 1 calc R . . . .
H30J H 0.018553 0.915384 0.333445 0.037 Uiso 1 1 calc R . . . .
C306 C 0.1620(4) 0.9945(3) 0.5014(3) 0.0332(8) Uani 1 1 d . . . . .
H30K H 0.232338 1.043028 0.485620 0.040 Uiso 1 1 calc R . . . .
H30L H 0.128098 1.044479 0.522246 0.040 Uiso 1 1 calc R . . . .
C307 C 0.3047(3) 0.4955(3) 0.5184(3) 0.0324(7) Uani 1 1 d . . . . .
H30M H 0.389179 0.539235 0.588090 0.039 Uiso 1 1 calc R . . . .
H30N H 0.293113 0.419062 0.478573 0.039 Uiso 1 1 calc R . . . .
C308 C 0.1993(3) 0.4697(3) 0.5519(3) 0.0311(7) Uani 1 1 d . . . . .
H30O H 0.113812 0.424050 0.483232 0.037 Uiso 1 1 calc R . . . .
H30P H 0.202016 0.421594 0.600850 0.037 Uiso 1 1 calc R . . . .
C309 C 0.1383(4) 0.5639(3) 0.6640(3) 0.0332(7) Uani 1 1 d . . . . .
H30Q H 0.152215 0.519139 0.714536 0.040 Uiso 1 1 calc R . . . .
H30R H 0.046583 0.517557 0.605022 0.040 Uiso 1 1 calc R . . . .
C310 C 0.1698(4) 0.6837(3) 0.7318(3) 0.0331(7) Uani 1 1 d . . . . .
H31A H 0.120709 0.673446 0.775013 0.040 Uiso 1 1 calc R . . . .
H31B H 0.262973 0.731892 0.786935 0.040 Uiso 1 1 calc R . . . .
C311 C 0.1558(3) 0.8535(3) 0.7225(3) 0.0297(7) Uani 1 1 d . . . . .
H31C H 0.246208 0.904659 0.783692 0.036 Uiso 1 1 calc R . . . .
H31D H 0.098464 0.835624 0.757987 0.036 Uiso 1 1 calc R . . . .
C312 C 0.1248(3) 0.9179(3) 0.6441(3) 0.0311(7) Uani 1 1 d . . . . .
H31E H 0.036958 0.863098 0.579587 0.037 Uiso 1 1 calc R . . . .
H31F H 0.124251 0.986077 0.685855 0.037 Uiso 1 1 calc R . . . .
C313 C 0.4328(3) 0.6211(3) 0.4462(3) 0.0332(7) Uani 1 1 d . . . . .
H31G H 0.425117 0.648373 0.381252 0.040 Uiso 1 1 calc R . . . .
H31H H 0.457124 0.559939 0.436288 0.040 Uiso 1 1 calc R . . . .
C314 C 0.5388(3) 0.7252(3) 0.5547(3) 0.0390(8) Uani 1 1 d . . . . .
H31I H 0.542070 0.701102 0.620963 0.047 Uiso 1 1 calc R . . . .
H31J H 0.623071 0.750986 0.555844 0.047 Uiso 1 1 calc R . . . .
C315 C 0.6091(3) 0.9184(3) 0.6671(3) 0.0366(8) Uani 1 1 d . . . . .
H31K H 0.696899 0.940132 0.679037 0.044 Uiso 1 1 calc R . . . .
H31L H 0.599174 0.894945 0.730680 0.044 Uiso 1 1 calc R . . . .
C316 C 0.5916(3) 1.0228(3) 0.6653(3) 0.0360(8) Uani 1 1 d . . . . .
H31M H 0.661089 1.092542 0.735427 0.043 Uiso 1 1 calc R . . . .
H31N H 0.596831 1.043588 0.599280 0.043 Uiso 1 1 calc R . . . .
C317 C 0.4514(4) 1.0940(3) 0.6644(3) 0.0358(8) Uani 1 1 d . . . . .
H31O H 0.437(4) 1.117(4) 0.596(4) 0.043 Uiso 1 1 d R . . . .
H31P H 0.532(4) 1.169(4) 0.725(3) 0.043 Uiso 1 1 d R . . . .
C318 C 0.3389(4) 1.0676(3) 0.6877(3) 0.0354(8) Uani 1 1 d . . . . .
H31Q H 0.357(4) 1.052(4) 0.755(4) 0.043 Uiso 1 1 d R . . . .
H31R H 0.328(4) 1.140(4) 0.692(3) 0.043 Uiso 1 1 d R . . . .
Sn1 Sn 0.000000 1.000000 0.000000 0.01952(9) Uani 1 2 d S T P . .
O201 O 0.1471(3) 1.1938(3) 0.3538(2) 0.0533(8) Uani 1 1 d . . . A 1
N101 N -0.1556(2) 0.8393(2) -0.0381(2) 0.0234(5) Uani 1 1 d . . . . .
N102 N 0.1091(2) 0.9208(2) 0.0112(2) 0.0206(5) Uani 1 1 d . . . . .
N103 N -0.3148(2) 0.8991(2) -0.0607(2) 0.0224(5) Uani 1 1 d . . . . .
N104 N -0.0617(2) 0.7134(2) -0.0396(2) 0.0208(5) Uani 1 1 d . . . . .
N0AA N 0.0563(3) 1.0384(3) 0.1803(2) 0.0318(6) Uani 1 1 d . . . . .
C101 C -0.2780(3) 0.8212(2) -0.0631(2) 0.0210(6) Uani 1 1 d . . . . .
C102 C -0.3644(3) 0.6919(3) -0.0960(3) 0.0232(6) Uani 1 1 d . . . . .
C103 C -0.2900(3) 0.6383(2) -0.0893(2) 0.0214(6) Uani 1 1 d . . . . .
C104 C -0.1564(3) 0.7319(2) -0.0536(2) 0.0216(6) Uani 1 1 d . . . . .
C105 C 0.0628(3) 0.8003(2) -0.0096(2) 0.0206(6) Uani 1 1 d . . . . .
C106 C 0.1672(3) 0.7824(2) 0.0029(2) 0.0201(6) Uani 1 1 d . . . . .
C107 C 0.2762(3) 0.8960(2) 0.0311(2) 0.0193(5) Uani 1 1 d . . . . .
C108 C 0.2362(3) 0.9806(2) 0.0350(2) 0.0195(5) Uani 1 1 d . . . . .
C109 C -0.4952(3) 0.6249(3) -0.1293(3) 0.0297(7) Uani 1 1 d . . . . .
H109 H -0.545788 0.661258 -0.135231 0.036 Uiso 1 1 calc R . . . .
C110 C -0.5498(3) 0.5027(3) -0.1539(3) 0.0359(8) Uani 1 1 d . . . . .
H110 H -0.638617 0.455256 -0.175025 0.043 Uiso 1 1 calc R . . . .
C111 C -0.4766(3) 0.4483(3) -0.1480(3) 0.0343(8) Uani 1 1 d . . . . .
H111 H -0.516446 0.364621 -0.165696 0.041 Uiso 1 1 calc R . . . .
C112 C -0.3461(3) 0.5153(3) -0.1165(3) 0.0278(7) Uani 1 1 d . . . . .
H112 H -0.296377 0.478419 -0.113573 0.033 Uiso 1 1 calc R . . . .
C113 C 0.1793(3) 0.6797(3) -0.0089(2) 0.0234(6) Uani 1 1 d . . . . .
H113 H 0.109380 0.604250 -0.024618 0.028 Uiso 1 1 calc R . . . .
C114 C 0.2950(3) 0.6925(3) 0.0031(3) 0.0260(6) Uani 1 1 d . . . . .
H114 H 0.302917 0.623949 -0.007803 0.031 Uiso 1 1 calc R . . . .
C115 C 0.4024(3) 0.8043(3) 0.0310(3) 0.0275(6) Uani 1 1 d . . . . .
H115 H 0.480559 0.809446 0.038675 0.033 Uiso 1 1 calc R . . . .
C116 C 0.3949(3) 0.9065(3) 0.0474(2) 0.0240(6) Uani 1 1 d . . . . .
H116 H 0.468049 0.982097 0.069040 0.029 Uiso 1 1 calc R . . . .
C0AA C 0.1017(3) 1.1182(3) 0.2648(3) 0.0278(7) Uani 1 1 d . . . . .
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'
K K 0.2009 0.2494 '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'
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
O301 K3 N301 61.71(6) . .
O301 K3 N302 118.14(7) . .
O302 K3 O301 59.33(6) . .
O302 K3 N301 120.13(7) . .
O302 K3 N302 59.68(7) . .
O303 K3 O301 96.86(7) . .
O303 K3 O302 136.77(7) . .
O303 K3 O305 95.42(7) . .
O303 K3 N301 59.23(7) . .
O303 K3 N302 121.07(7) . .
O304 K3 O301 118.55(7) . .
O304 K3 O302 97.28(6) . .
O304 K3 O303 60.76(6) . .
O304 K3 O305 134.41(7) . .
O304 K3 N301 119.26(7) . .
O304 K3 N302 61.03(7) . .
O305 K3 O301 101.41(7) . .
O305 K3 O302 122.87(7) . .
O305 K3 N301 60.71(7) . .
O305 K3 N302 119.17(7) . .
O306 K3 O301 138.95(7) . .
O306 K3 O302 97.95(7) . .
O306 K3 O303 119.87(7) . .
O306 K3 O304 96.51(7) . .
O306 K3 O305 60.29(7) . .
O306 K3 N301 120.44(7) . .
O306 K3 N302 59.47(7) . .
N301 K3 N302 179.70(8) . .
C302 O301 K3 112.29(17) . .
C303 O301 K3 114.19(16) . .
C303 O301 C302 110.3(2) . .
C304 O302 K3 116.35(16) . .
C305 O302 K3 118.79(17) . .
C305 O302 C304 110.9(2) . .
C308 O303 K3 120.22(18) . .
C309 O303 K3 116.03(17) . .
C309 O303 C308 111.8(2) . .
C310 O304 K3 111.21(18) . .
C310 O304 C311 110.2(2) . .
C311 O304 K3 116.41(18) . .
C314 O305 K3 116.31(19) . .
C314 O305 C315 111.1(3) . .
C315 O305 K3 110.10(19) . .
C316 O306 K3 117.94(19) . .
C316 O306 C317 111.9(3) . .
C317 O306 K3 120.8(2) . .
C301 N301 K3 108.25(17) . .
C301 N301 C307 109.6(3) . .
C307 N301 K3 111.24(18) . .
C313 N301 K3 107.90(18) . .
C313 N301 C301 109.8(3) . .
C313 N301 C307 110.0(2) . .
C306 N302 K3 109.46(18) . .
C312 N302 K3 107.51(18) . .
C312 N302 C306 110.6(3) . .
C312 N302 C318 110.4(3) . .
C318 N302 K3 109.9(2) . .
C318 N302 C306 109.1(3) . .
N301 C301 H30A 108.8 . .
N301 C301 H30B 108.8 . .
N301 C301 C302 114.0(3) . .
H30A C301 H30B 107.7 . .
C302 C301 H30A 108.8 . .
C302 C301 H30B 108.8 . .
O301 C302 C301 110.6(3) . .
O301 C302 H30C 109.5 . .
O301 C302 H30D 109.5 . .
C301 C302 H30C 109.5 . .
C301 C302 H30D 109.5 . .
H30C C302 H30D 108.1 . .
O301 C303 H30E 109.7 . .
O301 C303 H30F 109.7 . .
O301 C303 C304 109.8(2) . .
H30E C303 H30F 108.2 . .
C304 C303 H30E 109.7 . .
C304 C303 H30F 109.7 . .
O302 C304 C303 109.3(2) . .
O302 C304 H30G 109.8 . .
O302 C304 H30H 109.8 . .
C303 C304 H30G 109.8 . .
C303 C304 H30H 109.8 . .
H30G C304 H30H 108.3 . .
O302 C305 H30I 109.9 . .
O302 C305 H30J 109.9 . .
O302 C305 C306 109.0(3) . .
H30I C305 H30J 108.3 . .
C306 C305 H30I 109.9 . .
C306 C305 H30J 109.9 . .
N302 C306 C305 113.8(3) . .
N302 C306 H30K 108.8 . .
N302 C306 H30L 108.8 . .
C305 C306 H30K 108.8 . .
C305 C306 H30L 108.8 . .
H30K C306 H30L 107.7 . .
N301 C307 H30M 108.9 . .
N301 C307 H30N 108.9 . .
N301 C307 C308 113.5(3) . .
H30M C307 H30N 107.7 . .
C308 C307 H30M 108.9 . .
C308 C307 H30N 108.9 . .
O303 C308 C307 108.5(3) . .
O303 C308 H30O 110.0 . .
O303 C308 H30P 110.0 . .
C307 C308 H30O 110.0 . .
C307 C308 H30P 110.0 . .
H30O C308 H30P 108.4 . .
O303 C309 H30Q 109.9 . .
O303 C309 H30R 109.9 . .
O303 C309 C310 109.0(3) . .
H30Q C309 H30R 108.3 . .
C310 C309 H30Q 109.9 . .
C310 C309 H30R 109.9 . .
O304 C310 C309 110.5(3) . .
O304 C310 H31A 109.6 . .
O304 C310 H31B 109.6 . .
C309 C310 H31A 109.6 . .
C309 C310 H31B 109.6 . .
H31A C310 H31B 108.1 . .
O304 C311 H31C 109.8 . .
O304 C311 H31D 109.8 . .
O304 C311 C312 109.4(2) . .
H31C C311 H31D 108.2 . .
C312 C311 H31C 109.8 . .
C312 C311 H31D 109.8 . .
N302 C312 C311 113.8(3) . .
N302 C312 H31E 108.8 . .
N302 C312 H31F 108.8 . .
C311 C312 H31E 108.8 . .
C311 C312 H31F 108.8 . .
H31E C312 H31F 107.7 . .
N301 C313 H31G 108.9 . .
N301 C313 H31H 108.9 . .
N301 C313 C314 113.6(3) . .
H31G C313 H31H 107.7 . .
C314 C313 H31G 108.9 . .
C314 C313 H31H 108.9 . .
O305 C314 C313 109.6(3) . .
O305 C314 H31I 109.8 . .
O305 C314 H31J 109.8 . .
C313 C314 H31I 109.8 . .
C313 C314 H31J 109.8 . .
H31I C314 H31J 108.2 . .
O305 C315 H31K 109.8 . .
O305 C315 H31L 109.8 . .
O305 C315 C316 109.6(3) . .
H31K C315 H31L 108.2 . .
C316 C315 H31K 109.8 . .
C316 C315 H31L 109.8 . .
O306 C316 C315 109.5(3) . .
O306 C316 H31M 109.8 . .
O306 C316 H31N 109.8 . .
C315 C316 H31M 109.8 . .
C315 C316 H31N 109.8 . .
H31M C316 H31N 108.2 . .
O306 C317 H31O 116(2) . .
O306 C317 H31P 111(2) . .
O306 C317 C318 108.4(3) . .
H31O C317 H31P 101(3) . .
C318 C317 H31O 109(2) . .
C318 C317 H31P 111(2) . .
N302 C318 C317 114.0(3) . .
N302 C318 H31Q 107(3) . .
N302 C318 H31R 108(2) . .
C317 C318 H31Q 108(3) . .
C317 C318 H31R 107(2) . .
H31Q C318 H31R 113(3) . .
N101 Sn1 N101 180.0 2_575 .
N101 Sn1 N102 89.68(9) 2_575 2_575
N101 Sn1 N102 90.32(9) 2_575 .
N101 Sn1 N102 89.68(9) . .
N101 Sn1 N102 90.32(9) . 2_575
N101 Sn1 N0AA 90.28(11) . 2_575
N101 Sn1 N0AA 90.28(11) 2_575 .
N101 Sn1 N0AA 89.72(11) 2_575 2_575
N101 Sn1 N0AA 89.73(11) . .
N102 Sn1 N102 180.00(8) . 2_575
N102 Sn1 N0AA 89.91(10) 2_575 2_575
N102 Sn1 N0AA 90.09(10) 2_575 .
N102 Sn1 N0AA 89.91(10) . .
N102 Sn1 N0AA 90.09(10) . 2_575
N0AA Sn1 N0AA 180.0 . 2_575
C101 N101 Sn1 123.95(18) . .
C101 N101 C104 111.4(2) . .
C104 N101 Sn1 124.4(2) . .
C105 N102 Sn1 124.8(2) . .
C108 N102 Sn1 123.73(18) . .
C108 N102 C105 111.4(2) . .
C101 N103 C108 124.9(3) . 2_575
C104 N104 C105 125.1(2) . .
C0AA N0AA Sn1 140.9(2) . .
N101 C101 C102 106.7(2) . .
N103 C101 N101 128.9(3) . .
N103 C101 C102 124.4(3) . .
C103 C102 C101 107.4(3) . .
C109 C102 C101 131.3(3) . .
C109 C102 C103 121.3(3) . .
C102 C103 C104 108.4(2) . .
C112 C103 C102 120.6(3) . .
C112 C103 C104 131.0(3) . .
N101 C104 C103 106.1(2) . .
N104 C104 N101 129.0(3) . .
N104 C104 C103 124.9(3) . .
N102 C105 C106 106.7(3) . .
N104 C105 N102 126.9(2) . .
N104 C105 C106 126.5(2) . .
C105 C106 C107 107.3(2) . .
C105 C106 C113 133.2(3) . .
C113 C106 C107 119.5(3) . .
C108 C107 C106 107.4(2) . .
C116 C107 C106 120.6(2) . .
C116 C107 C108 132.1(3) . .
N102 C108 N103 128.1(2) . 2_575
N102 C108 C107 107.2(2) . .
N103 C108 C107 124.7(3) 2_575 .
C102 C109 H109 121.1 . .
C102 C109 C110 117.7(3) . .
C110 C109 H109 121.1 . .
C109 C110 H110 119.3 . .
C109 C110 C111 121.4(3) . .
C111 C110 H110 119.3 . .
C110 C111 H111 119.7 . .
C112 C111 C110 120.7(3) . .
C112 C111 H111 119.7 . .
C103 C112 H112 120.9 . .
C111 C112 C103 118.2(3) . .
C111 C112 H112 120.9 . .
C106 C113 H113 120.9 . .
C114 C113 C106 118.2(3) . .
C114 C113 H113 120.9 . .
C113 C114 H114 118.9 . .
C113 C114 C115 122.2(3) . .
C115 C114 H114 118.9 . .
C114 C115 H115 119.6 . .
C116 C115 C114 120.7(3) . .
C116 C115 H115 119.6 . .
C107 C116 H116 120.7 . .
C115 C116 C107 118.6(3) . .
C115 C116 H116 120.7 . .
N0AA C0AA O201 175.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K3 O301 2.869(2) .
K3 O302 2.862(2) .
K3 O303 2.825(2) .
K3 O304 2.818(2) .
K3 O305 2.855(2) .
K3 O306 2.791(2) .
K3 N301 3.017(3) .
K3 N302 3.037(3) .
O301 C302 1.434(4) .
O301 C303 1.427(3) .
O302 C304 1.426(4) .
O302 C305 1.417(4) .
O303 C308 1.427(4) .
O303 C309 1.417(4) .
O304 C310 1.426(3) .
O304 C311 1.438(4) .
O305 C314 1.420(4) .
O305 C315 1.431(4) .
O306 C316 1.426(4) .
O306 C317 1.427(4) .
N301 C301 1.472(4) .
N301 C307 1.479(4) .
N301 C313 1.469(4) .
N302 C306 1.476(4) .
N302 C312 1.468(4) .
N302 C318 1.473(4) .
C301 H30A 0.9900 .
C301 H30B 0.9900 .
C301 C302 1.511(4) .
C302 H30C 0.9900 .
C302 H30D 0.9900 .
C303 H30E 0.9900 .
C303 H30F 0.9900 .
C303 C304 1.498(4) .
C304 H30G 0.9900 .
C304 H30H 0.9900 .
C305 H30I 0.9900 .
C305 H30J 0.9900 .
C305 C306 1.517(5) .
C306 H30K 0.9900 .
C306 H30L 0.9900 .
C307 H30M 0.9900 .
C307 H30N 0.9900 .
C307 C308 1.510(5) .
C308 H30O 0.9900 .
C308 H30P 0.9900 .
C309 H30Q 0.9900 .
C309 H30R 0.9900 .
C309 C310 1.502(5) .
C310 H31A 0.9900 .
C310 H31B 0.9900 .
C311 H31C 0.9900 .
C311 H31D 0.9900 .
C311 C312 1.509(4) .
C312 H31E 0.9900 .
C312 H31F 0.9900 .
C313 H31G 0.9900 .
C313 H31H 0.9900 .
C313 C314 1.508(5) .
C314 H31I 0.9900 .
C314 H31J 0.9900 .
C315 H31K 0.9900 .
C315 H31L 0.9900 .
C315 C316 1.494(5) .
C316 H31M 0.9900 .
C316 H31N 0.9900 .
C317 H31O 1.00(4) .
C317 H31P 1.00(4) .
C317 C318 1.508(5) .
C318 H31Q 0.93(4) .
C318 H31R 1.02(4) .
Sn1 N101 2.046(2) 2_575
Sn1 N101 2.046(2) .
Sn1 N102 2.060(2) .
Sn1 N102 2.060(2) 2_575
Sn1 N0AA 2.180(3) .
Sn1 N0AA 2.180(3) 2_575
O201 C0AA 1.190(4) .
N101 C101 1.396(4) .
N101 C104 1.400(3) .
N102 C105 1.388(3) .
N102 C108 1.374(4) .
N103 C101 1.306(4) .
N103 C108 1.384(4) 2_575
N104 C104 1.302(4) .
N104 C105 1.386(4) .
N0AA C0AA 1.177(4) .
C101 C102 1.479(4) .
C102 C103 1.401(4) .
C102 C109 1.388(4) .
C103 C104 1.477(4) .
C103 C112 1.396(4) .
C105 C106 1.421(4) .
C106 C107 1.437(4) .
C106 C113 1.423(4) .
C107 C108 1.417(4) .
C107 C116 1.411(4) .
C109 H109 0.9500 .
C109 C110 1.393(4) .
C110 H110 0.9500 .
C110 C111 1.396(5) .
C111 H111 0.9500 .
C111 C112 1.391(5) .
C112 H112 0.9500 .
C113 H113 0.9500 .
C113 C114 1.379(4) .
C114 H114 0.9500 .
C114 C115 1.413(5) .
C115 H115 0.9500 .
C115 C116 1.386(4) .
C116 H116 0.9500 .
