#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:43:30 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257526 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704902.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_7704902
loop_
_publ_author_name
'Morris, Louis J.'
'Rajabi, Nasir A.'
'Mahon, Mary F.'
'Manners, Ian'
'McMullin, Claire L.'
'Hill, Michael S.'
_publ_section_title
;
 Synthesis and reactivity of alkaline-earth stannanide complexes by
 hydride-mediated distannane metathesis and organostannane
 dehydrogenation.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10523
_journal_page_last               10534
_journal_paper_doi               10.1039/d0dt02406f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C65 H71 Ca N2 O P Sn'
_chemical_formula_sum            'C65 H71 Ca N2 O P Sn'
_chemical_formula_weight         1085.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-03-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-12 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.5090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.80860(10)
_cell_length_b                   16.66720(10)
_cell_length_c                   25.6761(2)
_cell_measurement_reflns_used    30505
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3370
_cell_measurement_theta_min      4.2730
_cell_volume                     5745.88(7)
_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_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            76338
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.435
_diffrn_reflns_theta_min         3.188
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.895
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11514
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0337P)²+1.8644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9840
_reflns_number_total             11514
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02406f2.cif
_cod_data_source_block           s19msh34-Cpd-8OPPh3
_cod_depositor_comments
;Adding full bibliography for 7704902--7704908.cif.

 Adding full bibliography for 7704902--7704908.cif.
;
_cod_database_code               7704902
_shelxl_version_number           2014-3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-H27A = C27-H27B = C27-H27C
 0.98 with sigma of 0.005
 C28-H28
 0.98 with sigma of 0.005
 C19-C24 \\sim C19-C24A
 with sigma of 0.02
 C26-C24 \\sim C26A-C24A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C19-C26 \\sim C19-C26A
 with sigma of 0.04
 C19-C25 \\sim C19-C25A
 with sigma of 0.04
 C26-C25 \\sim C26A-C25A
 with sigma of 0.04
 C24-C19 \\sim C24A-C19
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C24A) = Uanis(C24)
4. Others
 Fixed Sof: C24(0.7) H24(0.7) C25(0.7) H25A(0.7) H25B(0.7) H25C(0.7) C26(0.7)
 H26A(0.7) H26B(0.7) H26C(0.7) C24A(0.3) H24A(0.3) C25A(0.3) H25D(0.3)
 H25F(0.3) H25E(0.3) C26A(0.3) H26E(0.3) H26D(0.3) H26F(0.3)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C24(H24), C24A(H24A)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
  C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C25A(H25D,H25F,H25E), C26A(H26E,H26D,H26F)
;
loop_
_space_group_symop_operation_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_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
Sn1 Sn 0.42393(2) 0.71609(2) 0.79508(2) 0.02551(4) Uani 1 1 d . . . . .
Ca1 Ca 0.25284(3) 0.71144(2) 0.68517(2) 0.01862(7) Uani 1 1 d . . . . .
P1 P 0.30567(4) 0.66451(3) 0.55368(2) 0.02252(10) Uani 1 1 d . . . . .
O1 O 0.28512(11) 0.67765(9) 0.60805(6) 0.0285(3) Uani 1 1 d . . . . .
N1 N 0.12611(13) 0.62796(10) 0.69583(7) 0.0246(3) Uani 1 1 d . . . . .
N2 N 0.12574(12) 0.80523(10) 0.67488(7) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.0324(2) 0.59430(15) 0.76344(11) 0.0476(7) Uani 1 1 d . . . . .
H1A H -0.0141 0.5619 0.7385 0.071 Uiso 1 1 calc GR . . . .
H1B H -0.0024 0.6233 0.7858 0.071 Uiso 1 1 calc GR . . . .
H1C H 0.0819 0.5604 0.7853 0.071 Uiso 1 1 calc GR . . . .
C2 C 0.08234(17) 0.65326(13) 0.73301(9) 0.0301(4) Uani 1 1 d . . . . .
C3 C 0.07849(18) 0.73508(13) 0.74747(9) 0.0310(5) Uani 1 1 d . . . . .
C4 C 0.08943(15) 0.80494(12) 0.71848(8) 0.0248(4) Uani 1 1 d . . . . .
C5 C 0.05893(19) 0.88296(13) 0.74017(10) 0.0359(5) Uani 1 1 d . . . . .
H5A H 0.1157 0.9178 0.7498 0.054 Uiso 1 1 calc GR . . . .
H5B H 0.0335 0.8723 0.7712 0.054 Uiso 1 1 calc GR . . . .
H5C H 0.0082 0.9084 0.7133 0.054 Uiso 1 1 calc GR . . . .
C6 C 0.11278(15) 0.54707(12) 0.67666(9) 0.0258(4) Uani 1 1 d . . . . .
C7 C 0.03673(16) 0.53166(13) 0.63058(9) 0.0304(5) Uani 1 1 d . . . . .
C8 C 0.02467(17) 0.45323(14) 0.61122(10) 0.0348(5) Uani 1 1 d . . . . .
H8 H -0.0260 0.4418 0.5813 0.042 Uiso 1 1 calc R . . . .
C9 C 0.08633(18) 0.39230(13) 0.63556(10) 0.0361(5) Uani 1 1 d . . . . .
H9 H 0.0761 0.3401 0.6226 0.043 Uiso 1 1 calc R . . . .
C10 C 0.16354(17) 0.40882(13) 0.67934(10) 0.0333(5) Uani 1 1 d . . . . .
H10 H 0.2062 0.3678 0.6949 0.040 Uiso 1 1 calc R . . . .
C11 C 0.17823(16) 0.48604(13) 0.70048(8) 0.0276(4) Uani 1 1 d . . . . .
C12 C -0.1339(2) 0.5944(2) 0.60739(15) 0.0651(9) Uani 1 1 d . . . . .
H12A H -0.1641 0.5453 0.5920 0.098 Uiso 1 1 calc GR . . . .
H12B H -0.1711 0.6392 0.5895 0.098 Uiso 1 1 calc GR . . . .
H12C H -0.1338 0.5959 0.6448 0.098 Uiso 1 1 calc GR . . . .
C13 C -0.02734(17) 0.59877(14) 0.60087(10) 0.0352(5) Uani 1 1 d . . . . .
H13 H 0.0011 0.6497 0.6164 0.042 Uiso 1 1 calc R . . . .
C14 C -0.0268(3) 0.59959(19) 0.54124(12) 0.0580(8) Uani 1 1 d . . . . .
H14A H 0.0406 0.6023 0.5374 0.087 Uiso 1 1 calc GR . . . .
H14B H -0.0631 0.6455 0.5244 0.087 Uiso 1 1 calc GR . . . .
H14C H -0.0577 0.5515 0.5245 0.087 Uiso 1 1 calc GR . . . .
C15 C 0.2757(3) 0.4424(2) 0.79226(12) 0.0752(12) Uani 1 1 d . . . . .
H15A H 0.2144 0.4416 0.8038 0.113 Uiso 1 1 calc GR . . . .
H15B H 0.3292 0.4579 0.8217 0.113 Uiso 1 1 calc GR . . . .
H15C H 0.2888 0.3899 0.7801 0.113 Uiso 1 1 calc GR . . . .
C16 C 0.26754(18) 0.50218(13) 0.74673(9) 0.0326(5) Uani 1 1 d . . . . .
H16 H 0.2591 0.5557 0.7609 0.039 Uiso 1 1 calc R . . . .
C17 C 0.36267(19) 0.50312(18) 0.72654(12) 0.0507(7) Uani 1 1 d . . . . .
H17A H 0.3745 0.4506 0.7140 0.076 Uiso 1 1 calc GR . . . .
H17B H 0.4177 0.5185 0.7552 0.076 Uiso 1 1 calc GR . . . .
H17C H 0.3559 0.5409 0.6977 0.076 Uiso 1 1 calc GR . . . .
C18 C 0.11836(17) 0.87640(12) 0.64331(8) 0.0288(4) Uani 1 1 d . . . . .
C19 C 0.02955(19) 0.89158(16) 0.60394(10) 0.0403(6) Uani 1 1 d D . . . .
C20 C 0.0254(3) 0.96043(17) 0.57271(11) 0.0592(9) Uani 1 1 d . . . . .
H20 H -0.0325 0.9716 0.5470 0.071 Uiso 1 1 calc R . . . .
C21 C 0.1033(3) 1.01124(16) 0.57889(12) 0.0766(13) Uani 1 1 d . . . . .
H21 H 0.0980 1.0575 0.5581 0.092 Uiso 1 1 calc R . . . .
C22 C 0.1916(3) 0.99478(16) 0.61615(12) 0.0688(11) Uani 1 1 d . . . . .
H22 H 0.2458 1.0291 0.6191 0.083 Uiso 1 1 calc R . . . .
C23 C 0.2000(2) 0.92752(13) 0.64904(9) 0.0386(6) Uani 1 1 d . . . . .
C27 C 0.3766(3) 0.87793(18) 0.66413(13) 0.0524(7) Uani 1 1 d D . . . .
C28 C 0.2979(2) 0.91158(14) 0.69009(9) 0.0381(6) Uani 1 1 d D . . . .
C29 C 0.3358(2) 0.98678(15) 0.72297(10) 0.0450(6) Uani 1 1 d . . . . .
H29A H 0.3932 0.9733 0.7507 0.068 Uiso 1 1 calc GR . . . .
H29B H 0.2844 1.0073 0.7388 0.068 Uiso 1 1 calc GR . . . .
H29C H 0.3536 1.0268 0.7000 0.068 Uiso 1 1 calc GR . . . .
C30 C 0.40387(17) 0.83023(12) 0.83391(8) 0.0281(4) Uani 1 1 d . . . . .
C31 C 0.30701(17) 0.85475(13) 0.83360(9) 0.0320(5) Uani 1 1 d . . . . .
H31 H 0.2547 0.8191 0.8217 0.038 Uiso 1 1 calc R . . . .
C32 C 0.28620(19) 0.93075(14) 0.85055(9) 0.0365(5) Uani 1 1 d . . . . .
H32 H 0.2211 0.9451 0.8504 0.044 Uiso 1 1 calc R . . . .
C33 C 0.3632(2) 0.98497(14) 0.86767(9) 0.0386(5) Uani 1 1 d . . . . .
H33 H 0.3499 1.0364 0.8781 0.046 Uiso 1 1 calc R . . . .
C34 C 0.45990(19) 0.96194(15) 0.86906(10) 0.0401(6) Uani 1 1 d . . . . .
H34 H 0.5120 0.9977 0.8813 0.048 Uiso 1 1 calc R . . . .
C35 C 0.47987(18) 0.88557(14) 0.85219(9) 0.0334(5) Uani 1 1 d . . . . .
H35 H 0.5453 0.8712 0.8532 0.040 Uiso 1 1 calc R . . . .
C36 C 0.41175(17) 0.63250(12) 0.85948(8) 0.0278(4) Uani 1 1 d . . . . .
C37 C 0.48345(18) 0.57429(13) 0.87983(9) 0.0343(5) Uani 1 1 d . . . . .
H37 H 0.5410 0.5719 0.8670 0.041 Uiso 1 1 calc R . . . .
C38 C 0.4710(2) 0.51966(15) 0.91881(10) 0.0407(6) Uani 1 1 d . . . . .
H38 H 0.5199 0.4815 0.9316 0.049 Uiso 1 1 calc R . . . .
C39 C 0.3866(2) 0.52197(15) 0.93847(10) 0.0449(6) Uani 1 1 d . . . . .
H39 H 0.3782 0.4858 0.9647 0.054 Uiso 1 1 calc R . . . .
C40 C 0.3142(2) 0.57871(16) 0.91879(11) 0.0455(6) Uani 1 1 d . . . . .
H40 H 0.2567 0.5807 0.9318 0.055 Uiso 1 1 calc R . . . .
C41 C 0.32697(19) 0.63265(14) 0.87974(10) 0.0370(5) Uani 1 1 d . . . . .
H41 H 0.2772 0.6700 0.8668 0.044 Uiso 1 1 calc R . . . .
C42 C 0.58613(16) 0.71398(13) 0.80595(9) 0.0313(4) Uani 1 1 d . . . . .
C43 C 0.65197(18) 0.71587(14) 0.85663(10) 0.0373(5) Uani 1 1 d . . . . .
H43 H 0.6264 0.7218 0.8869 0.045 Uiso 1 1 calc R . . . .
C44 C 0.75464(19) 0.70911(14) 0.86287(13) 0.0475(7) Uani 1 1 d . . . . .
H44 H 0.7966 0.7102 0.8970 0.057 Uiso 1 1 calc R . . . .
C45 C 0.7939(2) 0.70085(15) 0.81872(14) 0.0521(7) Uani 1 1 d . . . . .
H45 H 0.8623 0.6957 0.8228 0.062 Uiso 1 1 calc R . . . .
C46 C 0.7314(2) 0.70026(17) 0.76813(14) 0.0528(7) Uani 1 1 d . . . . .
H46 H 0.7576 0.6956 0.7380 0.063 Uiso 1 1 calc R . . . .
C47 C 0.62893(19) 0.70664(15) 0.76249(11) 0.0419(6) Uani 1 1 d . . . . .
H47 H 0.5876 0.7059 0.7282 0.050 Uiso 1 1 calc R . . . .
C48 C 0.31109(14) 0.55910(12) 0.53986(8) 0.0239(4) Uani 1 1 d . . . . .
C49 C 0.26377(16) 0.50582(13) 0.56793(9) 0.0297(4) Uani 1 1 d . . . . .
H49 H 0.2272 0.5253 0.5914 0.036 Uiso 1 1 calc R . . . .
C50 C 0.27163(18) 0.42405(14) 0.56063(10) 0.0349(5) Uani 1 1 d . . . . .
H50 H 0.2403 0.3885 0.5793 0.042 Uiso 1 1 calc R . . . .
C51 C 0.32561(17) 0.39487(14) 0.52581(9) 0.0356(5) Uani 1 1 d . . . . .
H51 H 0.3312 0.3398 0.5214 0.043 Uiso 1 1 calc R . . . .
C52 C 0.37150(17) 0.44749(14) 0.49744(9) 0.0337(5) Uani 1 1 d . . . . .
H52 H 0.4072 0.4277 0.4737 0.040 Uiso 1 1 calc R . . . .
C53 C 0.36446(16) 0.52964(13) 0.50430(9) 0.0297(4) Uani 1 1 d . . . . .
H53 H 0.3953 0.5649 0.4852 0.036 Uiso 1 1 calc R . . . .
C54 C 0.42293(15) 0.70891(12) 0.55042(8) 0.0257(4) Uani 1 1 d . . . . .
C55 C 0.50106(18) 0.70454(17) 0.59549(10) 0.0412(6) Uani 1 1 d . . . . .
H55 H 0.4936 0.6762 0.6255 0.049 Uiso 1 1 calc R . . . .
C56 C 0.5902(2) 0.7426(2) 0.59556(12) 0.0542(7) Uani 1 1 d . . . . .
H56 H 0.6426 0.7400 0.6258 0.065 Uiso 1 1 calc R . . . .
C57 C 0.60179(19) 0.78440(17) 0.55093(13) 0.0484(6) Uani 1 1 d . . . . .
H57 H 0.6615 0.8105 0.5514 0.058 Uiso 1 1 calc R . . . .
C58 C 0.52531(19) 0.78737(16) 0.50602(12) 0.0465(6) Uani 1 1 d . . . . .
H58 H 0.5336 0.8148 0.4758 0.056 Uiso 1 1 calc R . . . .
C59 C 0.43576(17) 0.74963(15) 0.50553(10) 0.0378(5) Uani 1 1 d . . . . .
H59 H 0.3841 0.7517 0.4749 0.045 Uiso 1 1 calc R . . . .
C60 C 0.21338(14) 0.71272(12) 0.50209(8) 0.0248(4) Uani 1 1 d . . . . .
C61 C 0.18877(16) 0.68376(14) 0.44990(9) 0.0316(5) Uani 1 1 d . . . . .
H61 H 0.2155 0.6356 0.4415 0.038 Uiso 1 1 calc R . . . .
C62 C 0.12389(17) 0.72730(15) 0.41041(10) 0.0379(5) Uani 1 1 d . . . . .
H62 H 0.1071 0.7081 0.3754 0.045 Uiso 1 1 calc R . . . .
C63 C 0.08438(17) 0.79861(15) 0.42278(10) 0.0391(6) Uani 1 1 d . . . . .
H63 H 0.0413 0.8275 0.3961 0.047 Uiso 1 1 calc R . . . .
C64 C 0.10836(18) 0.82741(15) 0.47462(11) 0.0398(5) Uani 1 1 d . . . . .
H64 H 0.0811 0.8755 0.4828 0.048 Uiso 1 1 calc R . . . .
C65 C 0.17295(17) 0.78489(14) 0.51454(9) 0.0336(5) Uani 1 1 d . . . . .
H65 H 0.1892 0.8044 0.5494 0.040 Uiso 1 1 calc R . . . .
H3 H 0.052(2) 0.7438(16) 0.7762(11) 0.039(7) Uiso 1 1 d . . . . .
H27A H 0.4374(13) 0.8627(17) 0.6903(9) 0.049(8) Uiso 1 1 d D . . . .
H27B H 0.355(2) 0.8300(10) 0.6426(9) 0.044(8) Uiso 1 1 d D . . . .
H27C H 0.396(2) 0.9153(15) 0.6388(10) 0.057(9) Uiso 1 1 d D . . . .
H28 H 0.2839(17) 0.8721(11) 0.7157(7) 0.026(6) Uiso 1 1 d D . . . .
C24 C -0.0542(3) 0.8289(3) 0.5922(2) 0.0513(13) Uani 0.7 1 d D . P A 1
H24 H -0.0213 0.7769 0.6011 0.062 Uiso 0.7 1 calc R . P A 1
C25 C -0.1317(3) 0.8354(4) 0.62768(18) 0.0723(16) Uani 0.7 1 d D . P A 1
H25A H -0.0980 0.8313 0.6648 0.108 Uiso 0.7 1 calc GR . P A 1
H25B H -0.1795 0.7929 0.6186 0.108 Uiso 0.7 1 calc GR . P A 1
H25C H -0.1652 0.8862 0.6214 0.108 Uiso 0.7 1 calc GR . P A 1
C26 C -0.1146(4) 0.8211(3) 0.5345(2) 0.0417(11) Uani 0.7 1 d D . P A 1
H26A H -0.1526 0.8692 0.5243 0.063 Uiso 0.7 1 calc GR . P A 1
H26B H -0.1589 0.7761 0.5316 0.063 Uiso 0.7 1 calc GR . P A 1
H26C H -0.0702 0.8132 0.5112 0.063 Uiso 0.7 1 calc GR . P A 1
C24A C -0.0680(7) 0.8476(8) 0.6026(6) 0.0513(13) Uani 0.3 1 d D . P A 2
H24A H -0.0654 0.8109 0.6327 0.062 Uiso 0.3 1 calc R . P A 2
C25A C -0.1424(6) 0.9185(6) 0.5998(4) 0.052(3) Uani 0.3 1 d D . P A 2
H25D H -0.1476 0.9474 0.5670 0.079 Uiso 0.3 1 calc GR . P A 2
H25F H -0.1189 0.9539 0.6296 0.079 Uiso 0.3 1 calc GR . P A 2
H25E H -0.2067 0.8979 0.6013 0.079 Uiso 0.3 1 calc GR . P A 2
C26A C -0.0800(9) 0.8073(6) 0.5499(4) 0.037(3) Uani 0.3 1 d D . P A 2
H26E H -0.1412 0.7775 0.5419 0.056 Uiso 0.3 1 calc GR . P A 2
H26D H -0.0252 0.7714 0.5511 0.056 Uiso 0.3 1 calc GR . P A 2
H26F H -0.0814 0.8469 0.5226 0.056 Uiso 0.3 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
C30 Sn1 Ca1 105.87(5) . . ?
C30 Sn1 C36 99.65(8) . . ?
C36 Sn1 Ca1 118.23(6) . . ?
C42 Sn1 Ca1 128.90(6) . . ?
C42 Sn1 C30 100.93(8) . . ?
C42 Sn1 C36 98.60(8) . . ?
O1 Ca1 Sn1 122.09(4) . . ?
O1 Ca1 N1 105.76(6) . . ?
O1 Ca1 N2 112.13(6) . . ?
O1 Ca1 H27B 66.6(3) . . ?
O1 Ca1 H28 116.6(3) . . ?
N1 Ca1 Sn1 109.38(4) . . ?
N1 Ca1 N2 81.07(6) . . ?
N1 Ca1 H27B 160.2(5) . . ?
N1 Ca1 H28 128.1(4) . . ?
N2 Ca1 Sn1 117.58(4) . . ?
N2 Ca1 H27B 85.1(6) . . ?
N2 Ca1 H28 56.5(5) . . ?
H27B Ca1 Sn1 89.6(5) . . ?
H27B Ca1 H28 51.2(5) . . ?
H28 Ca1 Sn1 72.5(4) . . ?
O1 P1 C48 110.55(9) . . ?
O1 P1 C54 110.49(9) . . ?
O1 P1 C60 111.32(9) . . ?
C48 P1 C54 108.26(9) . . ?
C48 P1 C60 110.27(9) . . ?
C60 P1 C54 105.81(10) . . ?
P1 O1 Ca1 173.47(10) . . ?
C2 N1 Ca1 112.60(13) . . ?
C2 N1 C6 120.54(17) . . ?
C6 N1 Ca1 124.64(13) . . ?
C4 N2 Ca1 109.02(13) . . ?
C4 N2 C18 119.37(17) . . ?
C18 N2 Ca1 125.24(13) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.5(2) . . ?
N1 C2 C3 123.44(19) . . ?
C3 C2 C1 116.0(2) . . ?
C2 C3 H3 114.4(18) . . ?
C4 C3 C2 129.9(2) . . ?
C4 C3 H3 114.2(18) . . ?
N2 C4 C3 123.78(19) . . ?
N2 C4 C5 119.95(19) . . ?
C3 C4 C5 116.26(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.07(19) . . ?
C11 C6 N1 120.99(19) . . ?
C11 C6 C7 120.76(19) . . ?
C6 C7 C13 121.34(19) . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 C13 120.3(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.9(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C16 122.26(19) . . ?
C10 C11 C6 118.7(2) . . ?
C10 C11 C16 119.0(2) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C7 C13 C12 112.0(2) . . ?
C7 C13 H13 107.6 . . ?
C7 C13 C14 111.8(2) . . ?
C12 C13 H13 107.6 . . ?
C12 C13 C14 109.9(2) . . ?
C14 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C11 C16 H16 107.8 . . ?
C15 C16 C11 112.6(2) . . ?
C15 C16 H16 107.8 . . ?
C15 C16 C17 110.7(3) . . ?
C17 C16 C11 110.04(19) . . ?
C17 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.2(2) . . ?
C23 C18 N2 120.0(2) . . ?
C23 C18 C19 120.7(2) . . ?
C18 C19 C24 120.3(3) . . ?
C18 C19 C24A 122.8(7) . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C24 121.3(3) . . ?
C20 C19 C24A 117.7(7) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C28 121.95(19) . . ?
C22 C23 C18 118.5(2) . . ?
C22 C23 C28 119.5(2) . . ?
C28 C27 H27A 112.5(18) . . ?
C28 C27 H27B 113.1(17) . . ?
C28 C27 H27C 112.9(19) . . ?
H27A C27 H27B 106(2) . . ?
H27A C27 H27C 108(3) . . ?
H27B C27 H27C 104(2) . . ?
C23 C28 C29 111.7(2) . . ?
C23 C28 H28 107.3(14) . . ?
C27 C28 C23 111.8(2) . . ?
C27 C28 C29 111.0(2) . . ?
C27 C28 H28 108.7(14) . . ?
C29 C28 H28 106.0(14) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Sn1 118.24(15) . . ?
C35 C30 Sn1 124.17(17) . . ?
C35 C30 C31 116.9(2) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.1(2) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(2) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.5(2) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 119.3 . . ?
C34 C35 C30 121.4(2) . . ?
C34 C35 H35 119.3 . . ?
C37 C36 Sn1 123.31(17) . . ?
C41 C36 Sn1 120.02(16) . . ?
C41 C36 C37 116.6(2) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.8(2) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.2(2) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 122.0(2) . . ?
C36 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C43 C42 Sn1 122.64(18) . . ?
C47 C42 Sn1 120.97(17) . . ?
C47 C42 C43 116.3(2) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.8(3) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(3) . . ?
C47 C46 H46 120.2 . . ?
C42 C47 C46 122.5(3) . . ?
C42 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
C49 C48 P1 118.24(16) . . ?
C53 C48 P1 121.85(16) . . ?
C53 C48 C49 119.8(2) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.7(2) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(2) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(2) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.3(2) . . ?
C53 C52 H52 119.9 . . ?
C48 C53 H53 120.1 . . ?
C52 C53 C48 119.7(2) . . ?
C52 C53 H53 120.1 . . ?
C55 C54 P1 118.19(17) . . ?
C59 C54 P1 122.13(16) . . ?
C59 C54 C55 119.6(2) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.7(2) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.3(3) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(2) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.1(3) . . ?
C59 C58 H58 119.9 . . ?
C54 C59 C58 120.2(2) . . ?
C54 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 P1 121.76(16) . . ?
C61 C60 C65 120.0(2) . . ?
C65 C60 P1 117.99(16) . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.5(2) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(2) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.3(2) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.2(2) . . ?
C65 C64 H64 119.9 . . ?
C60 C65 H65 120.2 . . ?
C64 C65 C60 119.6(2) . . ?
C64 C65 H65 120.2 . . ?
C19 C24 H24 105.6 . . ?
C19 C24 C25 115.2(4) . . ?
C25 C24 H24 105.6 . . ?
C26 C24 C19 117.6(4) . . ?
C26 C24 H24 105.6 . . ?
C26 C24 C25 106.2(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C24A H24A 114.3 . . ?
C19 C24A C25A 101.9(8) . . ?
C25A C24A H24A 114.3 . . ?
C26A C24A C19 98.5(8) . . ?
C26A C24A H24A 114.3 . . ?
C26A C24A C25A 111.7(11) . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25F 109.5 . . ?
C24A C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25F C25A H25E 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26E C26A H26D 109.5 . . ?
H26E C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
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 Ca1 3.2304(4) . ?
Sn1 C30 2.195(2) . ?
Sn1 C36 2.199(2) . ?
Sn1 C42 2.192(2) . ?
Ca1 O1 2.2020(15) . ?
Ca1 N1 2.3014(17) . ?
Ca1 N2 2.3189(16) . ?
Ca1 H27B 2.79(3) . ?
Ca1 H28 2.79(2) . ?
P1 O1 1.5044(15) . ?
P1 C48 1.797(2) . ?
P1 C54 1.800(2) . ?
P1 C60 1.799(2) . ?
N1 C2 1.313(3) . ?
N1 C6 1.432(2) . ?
N2 C4 1.329(3) . ?
N2 C18 1.427(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.518(3) . ?
C2 C3 1.418(3) . ?
C3 C4 1.409(3) . ?
C3 H3 0.91(3) . ?
C4 C5 1.513(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.410(3) . ?
C6 C11 1.403(3) . ?
C7 C8 1.395(3) . ?
C7 C13 1.517(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(3) . ?
C11 C16 1.523(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.521(4) . ?
C13 H13 0.9800 . ?
C13 C14 1.533(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.520(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.521(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.418(3) . ?
C18 C23 1.394(3) . ?
C19 C20 1.393(4) . ?
C19 C24 1.536(5) . ?
C19 C24A 1.527(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.349(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(3) . ?
C23 C28 1.530(3) . ?
C27 C28 1.510(4) . ?
C27 H27A 0.979(5) . ?
C27 H27B 0.978(5) . ?
C27 H27C 0.980(5) . ?
C28 C29 1.533(3) . ?
C28 H28 0.981(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.397(3) . ?
C30 C35 1.394(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.398(3) . ?
C36 C41 1.388(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.393(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.388(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.403(3) . ?
C42 C47 1.385(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.394(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.373(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.392(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.398(3) . ?
C48 C53 1.390(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.383(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.379(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.385(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.387(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.387(3) . ?
C54 C59 1.384(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.385(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.382(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.371(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.385(3) . ?
C59 H59 0.9300 . ?
C60 C61 1.390(3) . ?
C60 C65 1.394(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.390(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.376(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.381(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.386(3) . ?
C65 H65 0.9300 . ?
C24 H24 0.9800 . ?
C24 C25 1.562(5) . ?
C24 C26 1.527(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24A H24A 0.9800 . ?
C24A C25A 1.556(14) . ?
C24A C26A 1.487(13) . ?
C25A H25D 0.9600 . ?
C25A H25F 0.9600 . ?
C25A H25E 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26F 0.9600 . ?
