# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_s19msh34-Cpd-8OPPh3
_database_code_depnum_ccdc_archive 'CCDC 2003513'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   13.80860(10)
_cell_length_b                   16.66720(10)
_cell_length_c                   25.6761(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.5090(10)
_cell_angle_gamma                90
_cell_volume                     5745.88(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30505
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3370
_cell_measurement_theta_min      4.2730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9840
_reflns_number_total             11514
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.021
_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
_refine_special_details          
;
The hydrogen atoms attached to C27 and C28 were located and refined 
at a distance of 0.98 Å from their respective parent atoms, and 
the isopropyl group based on C24 was disordered in its entirety in a 
70:30 ratio. Distance and ADP restraints were included in the 
disordered region, to assist convergence.
;
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s19msh188-Cpd-9THF
_database_code_depnum_ccdc_archive 'CCDC 2003516'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_audit_creation_date             2019-12-17
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H64 Mg N2 O Sn'
_chemical_formula_sum            'C51 H64 Mg N2 O Sn'
_chemical_formula_weight         864.04
_chemical_melting_point          ?
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'
Mg Mg 0.1719 0.1771 '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'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.75040(6)
_cell_length_b                   19.53398(9)
_cell_length_c                   20.68576(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.9625(4)
_cell_angle_gamma                90
_cell_volume                     4745.26(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36894
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9940
_cell_measurement_theta_min      3.7600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67192
_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         73.094
_diffrn_reflns_theta_min         3.112
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(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 home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8952
_reflns_number_total             9472
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.037
_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)+(0.0617P)²+2.2329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          
;
C49 and C50 were modelled to take account of 0.66667:0.33333 disorder.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H48A(0.66667) H48B(0.66667) H48C(0.33333) H48D(0.33333)
 H51A(0.66667) H51B(0.66667) H51C(0.33333) H51D(0.33333) C49(0.66667)
 H49A(0.66667) H49B(0.66667) C50(0.66667) H50A(0.66667) H50B(0.66667)
 C49A(0.33333) H49C(0.33333) H49D(0.33333) C50A(0.33333) H50C(0.33333)
 H50D(0.33333)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
3.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C48(H48C,H48D), C51(H51A,H51B), C51(H51C,H51D), C49(H49A,
 H49B), C50(H50A,H50B), C49A(H49C,H49D), C50A(H50C,H50D)
3.c 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)
3.d 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), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.80604(2) 0.18314(2) 0.70735(2) 0.02080(6) Uani 1 1 d . . . . .
Mg1 Mg 0.71290(5) 0.28197(3) 0.62030(3) 0.01638(12) Uani 1 1 d . . . . .
O1 O 0.73964(13) 0.24350(7) 0.52981(7) 0.0238(3) Uani 1 1 d . . . . .
N1 N 0.77137(13) 0.38062(8) 0.61634(8) 0.0180(3) Uani 1 1 d . . . . .
N2 N 0.54562(15) 0.31075(9) 0.61321(9) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.7594(2) 0.49667(12) 0.56919(12) 0.0327(5) Uani 1 1 d . . . . .
H1A H 0.7307 0.5292 0.5994 0.049 Uiso 1 1 calc R U . . .
H1B H 0.7374 0.5103 0.5259 0.049 Uiso 1 1 calc R U . . .
H1C H 0.8410 0.4950 0.5735 0.049 Uiso 1 1 calc R U . . .
C2 C 0.71077(17) 0.42653(10) 0.58289(9) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.59857(17) 0.41526(10) 0.55887(10) 0.0225(4) Uani 1 1 d . . . . .
H3 H 0.568(2) 0.4494(14) 0.5323(13) 0.024(6) Uiso 1 1 d . . . . .
C4 C 0.51988(17) 0.36537(11) 0.57695(10) 0.0230(4) Uani 1 1 d . . . . .
C5 C 0.39824(19) 0.37709(14) 0.55295(13) 0.0366(5) Uani 1 1 d . . . . .
H5A H 0.3771 0.3425 0.5218 0.055 Uiso 1 1 calc R U . . .
H5B H 0.3921 0.4214 0.5331 0.055 Uiso 1 1 calc R U . . .
H5C H 0.3485 0.3748 0.5887 0.055 Uiso 1 1 calc R U . . .
C6 C 0.87619(16) 0.40274(9) 0.64767(9) 0.0195(4) Uani 1 1 d . . . . .
C7 C 0.98083(18) 0.38402(11) 0.62174(11) 0.0252(4) Uani 1 1 d . . . . .
C8 C 1.08109(19) 0.40572(13) 0.65333(13) 0.0349(5) Uani 1 1 d . . . . .
H8 H 1.1508 0.3938 0.6365 0.042 Uiso 1 1 calc R U . . .
C9 C 1.0791(2) 0.44459(13) 0.70907(13) 0.0362(5) Uani 1 1 d . . . . .
H9 H 1.1468 0.4595 0.7290 0.043 Uiso 1 1 calc R U . . .
C10 C 0.9757(2) 0.46116(11) 0.73502(11) 0.0291(4) Uani 1 1 d . . . . .
H10 H 0.9747 0.4865 0.7730 0.035 Uiso 1 1 calc R U . . .
C11 C 0.87289(17) 0.44063(10) 0.70542(10) 0.0218(4) Uani 1 1 d . . . . .
C12 C 1.0066(6) 0.3904(2) 0.50264(19) 0.0963(19) Uani 1 1 d . . . . .
H12A H 0.9491 0.4254 0.5006 0.144 Uiso 1 1 calc R U . . .
H12B H 1.0035 0.3643 0.4633 0.144 Uiso 1 1 calc R U . . .
H12C H 1.0803 0.4113 0.5081 0.144 Uiso 1 1 calc R U . . .
C13 C 0.98600(19) 0.34355(12) 0.55940(12) 0.0315(5) Uani 1 1 d . . . . .
H13 H 0.9111 0.3224 0.5517 0.038 Uiso 1 1 calc R U . . .
C14 C 1.0731(3) 0.2858(2) 0.5636(2) 0.0696(12) Uani 1 1 d . . . . .
H14A H 1.1484 0.3048 0.5668 0.104 Uiso 1 1 calc R U . . .
H14B H 1.0658 0.2579 0.5255 0.104 Uiso 1 1 calc R U . . .
H14C H 1.0599 0.2583 0.6011 0.104 Uiso 1 1 calc R U . . .
C15 C 0.7514(3) 0.53381(15) 0.75321(16) 0.0475(7) Uani 1 1 d . . . . .
H15A H 0.8076 0.5462 0.7859 0.071 Uiso 1 1 calc R U . . .
H15B H 0.6768 0.5429 0.7687 0.071 Uiso 1 1 calc R U . . .
H15C H 0.7629 0.5602 0.7148 0.071 Uiso 1 1 calc R U . . .
C16 C 0.76216(19) 0.45756(12) 0.73764(10) 0.0276(4) Uani 1 1 d . . . . .
H16 H 0.6987 0.4446 0.7082 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7531(3) 0.41650(17) 0.79990(14) 0.0475(7) Uani 1 1 d . . . . .
H17A H 0.7513 0.3685 0.7899 0.071 Uiso 1 1 calc R U . . .
H17B H 0.6845 0.4290 0.8209 0.071 Uiso 1 1 calc R U . . .
H17C H 0.8177 0.4261 0.8281 0.071 Uiso 1 1 calc R U . . .
C18 C 0.45277(16) 0.27320(11) 0.63977(10) 0.0239(4) Uani 1 1 d . . . . .
C19 C 0.40701(19) 0.21564(12) 0.60802(11) 0.0297(4) Uani 1 1 d . . . . .
C20 C 0.3147(2) 0.18205(13) 0.63529(14) 0.0380(6) Uani 1 1 d . . . . .
H20 H 0.2838 0.1435 0.6149 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2690(2) 0.20498(16) 0.69157(14) 0.0417(6) Uani 1 1 d . . . . .
H21 H 0.2056 0.1834 0.7080 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3178(2) 0.26034(15) 0.72377(13) 0.0385(5) Uani 1 1 d . . . . .
H22 H 0.2874 0.2750 0.7623 0.046 Uiso 1 1 calc R U . . .
C23 C 0.41105(18) 0.29449(13) 0.69977(11) 0.0292(4) Uani 1 1 d . . . . .
C24 C 0.3635(4) 0.1838(2) 0.49164(18) 0.0733(12) Uani 1 1 d . . . . .
H24A H 0.3071 0.1505 0.5023 0.110 Uiso 1 1 calc R U . . .
H24B H 0.3985 0.1707 0.4522 0.110 Uiso 1 1 calc R U . . .
H24C H 0.3280 0.2278 0.4860 0.110 Uiso 1 1 calc R U . . .
C25 C 0.4546(2) 0.18780(14) 0.54652(14) 0.0410(6) Uani 1 1 d . . . . .
H25 H 0.5132 0.2199 0.5328 0.049 Uiso 1 1 calc R U . . .
C26 C 0.5123(4) 0.11914(19) 0.5584(2) 0.0688(10) Uani 1 1 d . . . . .
H26A H 0.5699 0.1238 0.5922 0.103 Uiso 1 1 calc R U . . .
H26B H 0.5467 0.1041 0.5195 0.103 Uiso 1 1 calc R U . . .
H26C H 0.4567 0.0862 0.5711 0.103 Uiso 1 1 calc R U . . .
C27 C 0.4197(4) 0.4214(2) 0.7239(2) 0.0764(12) Uani 1 1 d . . . . .
H27A H 0.4260 0.4306 0.6786 0.115 Uiso 1 1 calc R U . . .
H27B H 0.4615 0.4554 0.7485 0.115 Uiso 1 1 calc R U . . .
H27C H 0.3410 0.4229 0.7349 0.115 Uiso 1 1 calc R U . . .
C28 C 0.4676(2) 0.35161(14) 0.73922(12) 0.0372(5) Uani 1 1 d . . . . .
H28 H 0.5479 0.3525 0.7279 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4650(4) 0.3382(2) 0.81189(16) 0.0725(11) Uani 1 1 d . . . . .
H29A H 0.3875 0.3374 0.8251 0.109 Uiso 1 1 calc R U . . .
H29B H 0.5058 0.3738 0.8347 0.109 Uiso 1 1 calc R U . . .
H29C H 0.5002 0.2948 0.8215 0.109 Uiso 1 1 calc R U . . .
C30 C 0.69320(18) 0.13828(11) 0.77758(10) 0.0240(4) Uani 1 1 d . . . . .
C31 C 0.5774(2) 0.15266(15) 0.77509(13) 0.0401(6) Uani 1 1 d . . . . .
H31 H 0.5474 0.1795 0.7415 0.048 Uiso 1 1 calc R U . . .
C32 C 0.5048(2) 0.12767(18) 0.82182(15) 0.0496(7) Uani 1 1 d . . . . .
H32 H 0.4277 0.1384 0.8196 0.059 Uiso 1 1 calc R U . . .
C33 C 0.5481(3) 0.08723(16) 0.87105(13) 0.0455(6) Uani 1 1 d . . . . .
H33 H 0.5002 0.0704 0.9022 0.055 Uiso 1 1 calc R U . . .
C34 C 0.6617(3) 0.07160(14) 0.87435(12) 0.0403(6) Uani 1 1 d . . . . .
H34 H 0.6906 0.0439 0.9076 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7342(2) 0.09711(12) 0.82812(11) 0.0311(5) Uani 1 1 d . . . . .
H35 H 0.8114 0.0864 0.8311 0.037 Uiso 1 1 calc R U . . .
C36 C 0.95304(17) 0.20877(11) 0.76946(9) 0.0230(4) Uani 1 1 d . . . . .
C37 C 0.9805(2) 0.27726(12) 0.78150(11) 0.0295(4) Uani 1 1 d . . . . .
H37 H 0.9400 0.3113 0.7593 0.035 Uiso 1 1 calc R U . . .
C38 C 1.0665(2) 0.29585(15) 0.82569(13) 0.0391(5) Uani 1 1 d . . . . .
H38 H 1.0825 0.3419 0.8331 0.047 Uiso 1 1 calc R U . . .
C39 C 1.1282(2) 0.24591(16) 0.85859(12) 0.0405(6) Uani 1 1 d . . . . .
H39 H 1.1848 0.2581 0.8890 0.049 Uiso 1 1 calc R U . . .
C40 C 1.1055(2) 0.17779(14) 0.84614(12) 0.0374(6) Uani 1 1 d . . . . .
H40 H 1.1486 0.1441 0.8672 0.045 Uiso 1 1 calc R U . . .
C41 C 1.01868(19) 0.15920(12) 0.80229(11) 0.0298(4) Uani 1 1 d . . . . .
H41 H 1.0040 0.1131 0.7947 0.036 Uiso 1 1 calc R U . . .
C42 C 0.8655(2) 0.09122(11) 0.65887(10) 0.0282(4) Uani 1 1 d . . . . .
C43 C 0.9718(2) 0.08927(14) 0.63062(12) 0.0384(6) Uani 1 1 d . . . . .
H43 H 1.0220 0.1257 0.6370 0.046 Uiso 1 1 calc R U . . .
C44 C 1.0041(3) 0.03374(18) 0.59302(13) 0.0547(9) Uani 1 1 d . . . . .
H44 H 1.0752 0.0335 0.5746 0.066 Uiso 1 1 calc R U . . .
C45 C 0.9317(4) -0.02052(17) 0.58312(14) 0.0623(10) Uani 1 1 d . . . . .
H45 H 0.9532 -0.0572 0.5576 0.075 Uiso 1 1 calc R U . . .
C46 C 0.8269(4) -0.02040(15) 0.61114(15) 0.0553(8) Uani 1 1 d . . . . .
H46 H 0.7781 -0.0575 0.6051 0.066 Uiso 1 1 calc R U . . .
C47 C 0.7937(3) 0.03523(12) 0.64859(12) 0.0383(5) Uani 1 1 d . . . . .
H47 H 0.7226 0.0349 0.6669 0.046 Uiso 1 1 calc R U . . .
C48 C 0.7123(2) 0.28046(12) 0.46969(10) 0.0310(5) Uani 1 1 d . . . . .
H48A H 0.7349 0.3281 0.4734 0.037 Uiso 0.6667 1 calc R U P A 1
H48B H 0.6313 0.2784 0.4592 0.037 Uiso 0.6667 1 calc R U P A 1
H48C H 0.7616 0.3199 0.4655 0.037 Uiso 0.3333 1 calc R U P B 2
H48D H 0.6338 0.2959 0.4686 0.037 Uiso 0.3333 1 calc R U P B 2
C51 C 0.8057(2) 0.18266(11) 0.51496(12) 0.0335(5) Uani 1 1 d . . . . .
H51A H 0.7772 0.1431 0.5378 0.040 Uiso 0.6667 1 calc R U P C 1
H51B H 0.8852 0.1892 0.5274 0.040 Uiso 0.6667 1 calc R U P C 1
H51C H 0.7590 0.1418 0.5162 0.040 Uiso 0.3333 1 calc R U P D 2
H51D H 0.8702 0.1774 0.5451 0.040 Uiso 0.3333 1 calc R U P D 2
C49 C 0.7794(6) 0.2443(4) 0.4186(3) 0.0468(15) Uani 0.6667 1 d . . P E 1
H49A H 0.7386 0.2452 0.3770 0.056 Uiso 0.6667 1 calc R U P E 1
H49B H 0.8534 0.2655 0.4141 0.056 Uiso 0.6667 1 calc R U P E 1
C50 C 0.7916(7) 0.1728(3) 0.4430(2) 0.0537(14) Uani 0.6667 1 d . . P E 1
H50A H 0.8578 0.1506 0.4257 0.064 Uiso 0.6667 1 calc R U P E 1
H50B H 0.7244 0.1458 0.4321 0.064 Uiso 0.6667 1 calc R U P E 1
C49A C 0.7311(11) 0.2305(8) 0.4171(6) 0.040(3) Uani 0.3333 1 d . . P E 2
H49C H 0.7418 0.2528 0.3759 0.048 Uiso 0.3333 1 calc R U P E 2
H49D H 0.6697 0.1974 0.4129 0.048 Uiso 0.3333 1 calc R U P E 2
C50A C 0.8454(9) 0.1969(5) 0.4454(4) 0.0336(17) Uani 0.3333 1 d . . P E 2
H50C H 0.8646 0.1552 0.4228 0.040 Uiso 0.3333 1 calc R U P E 2
H50D H 0.9091 0.2285 0.4450 0.040 Uiso 0.3333 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mg1 2.8340(6) . ?
Sn1 C30 2.184(2) . ?
Sn1 C36 2.176(2) . ?
Sn1 C42 2.183(2) . ?
Mg1 O1 2.0513(15) . ?
Mg1 N1 2.0485(17) . ?
Mg1 N2 2.0449(18) . ?
O1 C48 1.464(2) . ?
O1 C51 1.458(3) . ?
N1 C2 1.325(3) . ?
N1 C6 1.438(3) . ?
N2 C4 1.333(3) . ?
N2 C18 1.439(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.515(3) . ?
C2 C3 1.410(3) . ?
C3 H3 0.93(3) . ?
C3 C4 1.403(3) . ?
C4 C5 1.514(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.407(3) . ?
C6 C11 1.407(3) . ?
C7 C8 1.394(3) . ?
C7 C13 1.515(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(3) . ?
C11 C16 1.519(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.515(4) . ?
C13 H13 0.9800 . ?
C13 C14 1.524(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 1.530(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.524(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.400(3) . ?
C18 C23 1.413(3) . ?
C19 C20 1.402(3) . ?
C19 C25 1.509(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(3) . ?
C23 C28 1.522(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.536(5) . ?
C25 H25 0.9800 . ?
C25 C26 1.519(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.505(5) . ?
C28 H28 0.9800 . ?
C28 C29 1.527(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.388(3) . ?
C30 C35 1.392(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.399(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.395(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.397(3) . ?
C36 C41 1.399(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.380(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.398(4) . ?
C42 C47 1.393(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.395(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.370(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.398(4) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C48 H48D 0.9700 . ?
C48 C49 1.515(7) . ?
C48 C49A 1.483(14) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C51 H51D 0.9700 . ?
C51 C50 1.503(5) . ?
C51 C50A 1.554(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.490(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C49A C50A 1.588(16) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?

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 Mg1 117.77(6) . . ?
C36 Sn1 Mg1 120.00(6) . . ?
C36 Sn1 C30 100.80(8) . . ?
C36 Sn1 C42 101.57(8) . . ?
C42 Sn1 Mg1 113.02(5) . . ?
C42 Sn1 C30 100.76(8) . . ?
O1 Mg1 Sn1 105.21(5) . . ?
N1 Mg1 Sn1 122.92(5) . . ?
N1 Mg1 O1 104.24(7) . . ?
N2 Mg1 Sn1 125.61(5) . . ?
N2 Mg1 O1 102.25(7) . . ?
N2 Mg1 N1 93.52(7) . . ?
C48 O1 Mg1 123.94(13) . . ?
C51 O1 Mg1 126.17(13) . . ?
C51 O1 C48 109.03(16) . . ?
C2 N1 Mg1 118.85(13) . . ?
C2 N1 C6 117.93(16) . . ?
C6 N1 Mg1 123.22(12) . . ?
C4 N2 Mg1 117.35(14) . . ?
C4 N2 C18 117.55(17) . . ?
C18 N2 Mg1 124.87(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 120.68(18) . . ?
N1 C2 C3 123.88(18) . . ?
C3 C2 C1 115.43(18) . . ?
C2 C3 H3 115.6(17) . . ?
C4 C3 C2 129.15(18) . . ?
C4 C3 H3 114.4(17) . . ?
N2 C4 C3 124.55(18) . . ?
N2 C4 C5 119.93(19) . . ?
C3 C4 C5 115.53(18) . . ?
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 119.75(18) . . ?
C7 C6 C11 120.70(19) . . ?
C11 C6 N1 119.51(17) . . ?
C6 C7 C13 121.41(19) . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 C13 120.0(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C16 122.42(18) . . ?
C10 C11 C6 118.39(19) . . ?
C10 C11 C16 119.14(19) . . ?
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 H13 107.2 . . ?
C7 C13 C14 112.6(2) . . ?
C12 C13 C7 110.9(2) . . ?
C12 C13 H13 107.2 . . ?
C12 C13 C14 111.5(3) . . ?
C14 C13 H13 107.2 . . ?
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 C15 112.5(2) . . ?
C11 C16 H16 108.4 . . ?
C11 C16 C17 110.01(19) . . ?
C15 C16 H16 108.4 . . ?
C17 C16 C15 109.0(2) . . ?
C17 C16 H16 108.4 . . ?
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 120.95(19) . . ?
C19 C18 C23 120.6(2) . . ?
C23 C18 N2 118.4(2) . . ?
C18 C19 C20 118.5(2) . . ?
C18 C19 C25 122.5(2) . . ?
C20 C19 C25 119.0(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(2) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(2) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C28 121.91(19) . . ?
C22 C23 C18 118.3(2) . . ?
C22 C23 C28 119.7(2) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C19 C25 C24 111.8(3) . . ?
C19 C25 H25 107.3 . . ?
C19 C25 C26 111.0(3) . . ?
C24 C25 H25 107.3 . . ?
C26 C25 C24 111.8(3) . . ?
C26 C25 H25 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C23 C28 H28 106.9 . . ?
C23 C28 C29 112.2(2) . . ?
C27 C28 C23 113.5(3) . . ?
C27 C28 H28 106.9 . . ?
C27 C28 C29 110.0(3) . . ?
C29 C28 H28 106.9 . . ?
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 120.71(16) . . ?
C31 C30 C35 117.3(2) . . ?
C35 C30 Sn1 121.93(17) . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.6(2) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(2) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 121.1(2) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 Sn1 119.96(15) . . ?
C37 C36 C41 117.2(2) . . ?
C41 C36 Sn1 122.73(17) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.8(2) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(2) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 121.1(2) . . ?
C40 C41 H41 119.5 . . ?
C43 C42 Sn1 121.27(19) . . ?
C47 C42 Sn1 120.97(18) . . ?
C47 C42 C43 117.4(2) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(3) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.7(3) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.3(3) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 C46 121.1(3) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
O1 C48 H48A 110.8 . . ?
O1 C48 H48B 110.8 . . ?
O1 C48 H48C 110.7 . . ?
O1 C48 H48D 110.7 . . ?
O1 C48 C49 104.9(3) . . ?
O1 C48 C49A 105.3(6) . . ?
H48A C48 H48B 108.8 . . ?
H48C C48 H48D 108.8 . . ?
C49 C48 H48A 110.8 . . ?
C49 C48 H48B 110.8 . . ?
C49A C48 H48C 110.7 . . ?
C49A C48 H48D 110.7 . . ?
O1 C51 H51A 110.6 . . ?
O1 C51 H51B 110.6 . . ?
O1 C51 H51C 111.1 . . ?
O1 C51 H51D 111.1 . . ?
O1 C51 C50 105.8(3) . . ?
O1 C51 C50A 103.2(4) . . ?
H51A C51 H51B 108.7 . . ?
H51C C51 H51D 109.1 . . ?
C50 C51 H51A 110.6 . . ?
C50 C51 H51B 110.6 . . ?
C50A C51 H51C 111.1 . . ?
C50A C51 H51D 111.1 . . ?
C48 C49 H49A 110.9 . . ?
C48 C49 H49B 110.9 . . ?
H49A C49 H49B 108.9 . . ?
C50 C49 C48 104.3(4) . . ?
C50 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
C51 C50 H50A 111.2 . . ?
C51 C50 H50B 111.2 . . ?
C49 C50 C51 102.8(4) . . ?
C49 C50 H50A 111.2 . . ?
C49 C50 H50B 111.2 . . ?
H50A C50 H50B 109.1 . . ?
C48 C49A H49C 112.1 . . ?
C48 C49A H49D 112.1 . . ?
C48 C49A C50A 98.5(8) . . ?
H49C C49A H49D 109.7 . . ?
C50A C49A H49C 112.1 . . ?
C50A C49A H49D 112.1 . . ?
C51 C50A C49A 97.9(7) . . ?
C51 C50A H50C 112.2 . . ?
C51 C50A H50D 112.2 . . ?
C49A C50A H50C 112.2 . . ?
C49A C50A H50D 112.2 . . ?
H50C C50A H50D 109.8 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 C30 C31 C32 -176.2(2) . . . . ?
Sn1 C30 C35 C34 176.85(18) . . . . ?
Sn1 C36 C37 C38 173.56(18) . . . . ?
Sn1 C36 C41 C40 -174.04(17) . . . . ?
Sn1 C42 C43 C44 -172.17(19) . . . . ?
Sn1 C42 C47 C46 172.5(2) . . . . ?
Mg1 O1 C48 C49 162.2(3) . . . . ?
Mg1 O1 C48 C49A -172.8(5) . . . . ?
Mg1 O1 C51 C50 175.4(4) . . . . ?
Mg1 O1 C51 C50A -153.9(4) . . . . ?
Mg1 N1 C2 C1 -169.73(15) . . . . ?
Mg1 N1 C2 C3 11.5(2) . . . . ?
Mg1 N1 C6 C7 73.8(2) . . . . ?
Mg1 N1 C6 C11 -103.67(18) . . . . ?
Mg1 N2 C4 C3 -19.1(3) . . . . ?
Mg1 N2 C4 C5 161.51(17) . . . . ?
Mg1 N2 C18 C19 -79.5(2) . . . . ?
Mg1 N2 C18 C23 98.6(2) . . . . ?
O1 C48 C49 C50 27.6(6) . . . . ?
O1 C48 C49A C50A -41.6(8) . . . . ?
O1 C51 C50 C49 31.7(6) . . . . ?
O1 C51 C50A C49A -39.9(8) . . . . ?
N1 C2 C3 C4 17.6(3) . . . . ?
N1 C6 C7 C8 -179.53(19) . . . . ?
N1 C6 C7 C13 2.9(3) . . . . ?
N1 C6 C11 C10 179.66(18) . . . . ?
N1 C6 C11 C16 1.9(3) . . . . ?
N2 C18 C19 C20 -178.4(2) . . . . ?
N2 C18 C19 C25 2.8(3) . . . . ?
N2 C18 C23 C22 176.8(2) . . . . ?
N2 C18 C23 C28 -5.2(3) . . . . ?
C1 C2 C3 C4 -161.3(2) . . . . ?
C2 N1 C6 C7 -105.5(2) . . . . ?
C2 N1 C6 C11 77.0(2) . . . . ?
C2 C3 C4 N2 -12.9(4) . . . . ?
C2 C3 C4 C5 166.5(2) . . . . ?
C4 N2 C18 C19 94.9(2) . . . . ?
C4 N2 C18 C23 -87.0(2) . . . . ?
C6 N1 C2 C1 9.7(3) . . . . ?
C6 N1 C2 C3 -169.11(18) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C6 C7 C13 C12 98.5(4) . . . . ?
C6 C7 C13 C14 -135.8(3) . . . . ?
C6 C11 C16 C15 -129.0(2) . . . . ?
C6 C11 C16 C17 109.3(2) . . . . ?
C7 C6 C11 C10 2.2(3) . . . . ?
C7 C6 C11 C16 -175.52(19) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C8 C7 C13 C12 -79.1(4) . . . . ?
C8 C7 C13 C14 46.7(3) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C9 C10 C11 C6 -0.5(3) . . . . ?
C9 C10 C11 C16 177.3(2) . . . . ?
C10 C11 C16 C15 53.3(3) . . . . ?
C10 C11 C16 C17 -68.4(3) . . . . ?
C11 C6 C7 C8 -2.1(3) . . . . ?
C11 C6 C7 C13 -179.66(19) . . . . ?
C13 C7 C8 C9 177.9(2) . . . . ?
C18 N2 C4 C3 166.0(2) . . . . ?
C18 N2 C4 C5 -13.3(3) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C18 C19 C25 C24 -123.7(3) . . . . ?
C18 C19 C25 C26 110.7(3) . . . . ?
C18 C23 C28 C27 90.8(3) . . . . ?
C18 C23 C28 C29 -143.7(3) . . . . ?
C19 C18 C23 C22 -5.1(3) . . . . ?
C19 C18 C23 C28 172.8(2) . . . . ?
C19 C20 C21 C22 -3.0(4) . . . . ?
C20 C19 C25 C24 57.5(4) . . . . ?
C20 C19 C25 C26 -68.1(3) . . . . ?
C20 C21 C22 C23 1.4(4) . . . . ?
C21 C22 C23 C18 2.6(4) . . . . ?
C21 C22 C23 C28 -175.3(2) . . . . ?
C22 C23 C28 C27 -91.3(3) . . . . ?
C22 C23 C28 C29 34.2(4) . . . . ?
C23 C18 C19 C20 3.6(3) . . . . ?
C23 C18 C19 C25 -175.2(2) . . . . ?
C25 C19 C20 C21 179.3(2) . . . . ?
C30 C31 C32 C33 -0.8(5) . . . . ?
C31 C30 C35 C34 -0.2(4) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C30 -0.5(4) . . . . ?
C35 C30 C31 C32 0.8(4) . . . . ?
C36 C37 C38 C39 0.7(4) . . . . ?
C37 C36 C41 C40 1.5(3) . . . . ?
C37 C38 C39 C40 1.5(4) . . . . ?
C38 C39 C40 C41 -2.0(4) . . . . ?
C39 C40 C41 C36 0.5(4) . . . . ?
C41 C36 C37 C38 -2.1(3) . . . . ?
C42 C43 C44 C45 -0.2(4) . . . . ?
C43 C42 C47 C46 -0.4(3) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C44 C45 C46 C47 1.0(5) . . . . ?
C45 C46 C47 C42 -0.5(4) . . . . ?
C47 C42 C43 C44 0.7(3) . . . . ?
C48 O1 C51 C50 -14.9(4) . . . . ?
C48 O1 C51 C50A 15.8(5) . . . . ?
C48 C49 C50 C51 -36.2(7) . . . . ?
C48 C49A C50A C51 49.3(9) . . . . ?
C51 O1 C48 C49 -7.8(4) . . . . ?
C51 O1 C48 C49A 17.2(6) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s19msh185-Cpd-8(THF)2
_database_code_depnum_ccdc_archive 'CCDC 2003515'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_audit_creation_date             2019-12-13
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H72 Ca N2 O2 Sn'
_chemical_formula_sum            'C55 H72 Ca N2 O2 Sn'
_chemical_formula_weight         951.91
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'colourless plate'
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'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.28860(10)
_cell_length_b                   39.8390(3)
_cell_length_c                   10.83750(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.1430(10)
_cell_angle_gamma                90
_cell_volume                     5012.28(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31847
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8020
_cell_measurement_theta_min      3.8060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            64874
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.875
_diffrn_reflns_theta_min         3.808
_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 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9253
_reflns_number_total             9977
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         9977
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.032
_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)+(0.0639P)²+4.2639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1054
_refine_special_details          
;
There is one molecule of the Ca-Sn complex per asymmetric unit. 
THF carbon atoms C48-C50 were modelled to take account of 75:25 
disorder, while C52-54 were each split over 2 sites in a 65:35 
ratio. Distance and ADP restraints were applied to metrics 
involving fractional-occupancy atoms, to assist convergence.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C52 \\sim O2-C52A \\sim O2-C55 \\sim O1-C51 \\sim O1-C48
 with sigma of 0.005
 C54A-C53A \\sim C54-C53 \\sim C50-C49 \\sim C50A-C49A
 with sigma of 0.005
 C53-C52 \\sim C53A-C52A \\sim C55-C54A \\sim C55-C54 \\sim C51-C50 \\sim
C51-C50A \\sim C49A-C48 
 C49-C48
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C50A) = Uanis(C50)
Uanis(C52) = Uanis(C52A)
Uanis(C54) = Uanis(C54A)
Uanis(C53A) = Uanis(C53)
4. Others
 Fixed Sof: H48A(0.75) H48B(0.75) H48C(0.25) H48D(0.25) H51A(0.75) H51B(0.75)
 H51C(0.25) H51D(0.25) H55A(0.65) H55B(0.65) H55C(0.35) H55D(0.35) C49(0.75)
 H49A(0.75) H49B(0.75) C50(0.75) H50A(0.75) H50B(0.75) C52(0.65) H52A(0.65)
 H52B(0.65) C53(0.65) H53A(0.65) H53B(0.65) C54(0.65) H54A(0.65) H54B(0.65)
 C49A(0.25) H49C(0.25) H49D(0.25) C50A(0.25) H50C(0.25) H50D(0.25) C52A(0.35)
 H52C(0.35) H52D(0.35) C53A(0.35) H53C(0.35) H53D(0.35) C54A(0.35) H54C(0.35)
 H54D(0.35)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C48(H48C,H48D), C51(H51A,H51B), C51(H51C,H51D), C55(H55A,
 H55B), C55(H55C,H55D), C49(H49A,H49B), C50(H50A,H50B), C52(H52A,H52B),
 C53(H53A,H53B), C54(H54A,H54B), C49A(H49C,H49D), C50A(H50C,H50D), C52A(H52C,
 H52D), C53A(H53C,H53D), C54A(H54C,H54D)
5.c 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)
5.d 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), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.65575(2) 0.63794(2) 0.36925(2) 0.02144(7) Uani 1 1 d . . . . .
Ca1 Ca 0.37808(4) 0.62853(2) 0.21327(4) 0.01826(10) Uani 1 1 d . . . . .
O1 O 0.35751(17) 0.60064(5) 0.39776(18) 0.0322(4) Uani 1 1 d D . . . .
O2 O 0.1906(2) 0.64518(7) 0.2159(2) 0.0467(6) Uani 1 1 d D . . . .
N1 N 0.39058(17) 0.58363(5) 0.07995(19) 0.0175(4) Uani 1 1 d . . . . .
N2 N 0.34881(18) 0.65803(5) 0.0175(2) 0.0183(4) Uani 1 1 d . . . . .
C1 C 0.5097(2) 0.55880(6) -0.0421(3) 0.0256(5) Uani 1 1 d . . . . .
H1A H 0.5866 0.5555 0.0167 0.038 Uiso 1 1 calc R U . . .
H1B H 0.5122 0.5634 -0.1282 0.038 Uiso 1 1 calc R U . . .
H1C H 0.4649 0.5389 -0.0443 0.038 Uiso 1 1 calc R U . . .
C2 C 0.4551(2) 0.58823(6) 0.0042(2) 0.0179(4) Uani 1 1 d . . . . .
C3 C 0.4791(2) 0.61996(6) -0.0392(2) 0.0192(4) Uani 1 1 d . . . . .
H3 H 0.533(3) 0.6182(7) -0.085(3) 0.011(6) Uiso 1 1 d . . . . .
C4 C 0.4250(2) 0.65135(6) -0.0422(2) 0.0184(4) Uani 1 1 d . . . . .
C5 C 0.4593(2) 0.67856(7) -0.1197(3) 0.0289(6) Uani 1 1 d . . . . .
H5A H 0.3914 0.6895 -0.1756 0.043 Uiso 1 1 calc R U . . .
H5B H 0.5009 0.6688 -0.1717 0.043 Uiso 1 1 calc R U . . .
H5C H 0.5073 0.6947 -0.0608 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3581(2) 0.55059(6) 0.1069(2) 0.0201(5) Uani 1 1 d . . . . .
C7 C 0.4338(2) 0.52981(6) 0.2022(3) 0.0232(5) Uani 1 1 d . . . . .
C8 C 0.3918(3) 0.49927(6) 0.2314(3) 0.0286(5) Uani 1 1 d . . . . .
H8 H 0.4410 0.4852 0.2936 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2793(3) 0.48939(7) 0.1706(3) 0.0349(6) Uani 1 1 d . . . . .
H9 H 0.2533 0.4690 0.1921 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2052(3) 0.50992(7) 0.0774(3) 0.0308(6) Uani 1 1 d . . . . .
H10 H 0.1296 0.5031 0.0362 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2426(2) 0.54081(6) 0.0444(3) 0.0229(5) Uani 1 1 d . . . . .
C12 C 0.6443(3) 0.51387(7) 0.2528(3) 0.0321(6) Uani 1 1 d . . . . .
H12A H 0.6329 0.4924 0.2870 0.048 Uiso 1 1 calc R U . . .
H12B H 0.7215 0.5214 0.2967 0.048 Uiso 1 1 calc R U . . .
H12C H 0.6319 0.5119 0.1610 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5589(2) 0.53925(6) 0.2749(3) 0.0249(5) Uani 1 1 d . . . . .
H13 H 0.5739 0.5611 0.2419 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5811(3) 0.54272(8) 0.4216(3) 0.0345(6) Uani 1 1 d . . . . .
H14A H 0.5335 0.5603 0.4368 0.052 Uiso 1 1 calc R U . . .
H14B H 0.6607 0.5482 0.4648 0.052 Uiso 1 1 calc R U . . .
H14C H 0.5632 0.5219 0.4553 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1781(3) 0.55740(9) -0.1919(3) 0.0399(7) Uani 1 1 d . . . . .
H15A H 0.2570 0.5616 -0.1838 0.060 Uiso 1 1 calc R U . . .
H15B H 0.1291 0.5725 -0.2550 0.060 Uiso 1 1 calc R U . . .
H15C H 0.1586 0.5347 -0.2199 0.060 Uiso 1 1 calc R U . . .
C16 C 0.1612(2) 0.56283(7) -0.0597(3) 0.0255(5) Uani 1 1 d . . . . .
H16 H 0.1814 0.5862 -0.0344 0.031 Uiso 1 1 calc R U . . .
C17 C 0.0342(3) 0.55831(9) -0.0741(4) 0.0407(7) Uani 1 1 d . . . . .
H17A H 0.0083 0.5368 -0.1122 0.061 Uiso 1 1 calc R U . . .
H17B H -0.0104 0.5756 -0.1295 0.061 Uiso 1 1 calc R U . . .
H17C H 0.0248 0.5597 0.0103 0.061 Uiso 1 1 calc R U . . .
C18 C 0.2854(2) 0.68865(6) -0.0121(3) 0.0229(5) Uani 1 1 d . . . . .
C19 C 0.3194(2) 0.71641(7) 0.0725(3) 0.0288(6) Uani 1 1 d . . . . .
C20 C 0.2497(3) 0.74475(8) 0.0493(4) 0.0446(8) Uani 1 1 d . . . . .
H20 H 0.2703 0.7628 0.1065 0.054 Uiso 1 1 calc R U . . .
C21 C 0.1505(3) 0.74652(9) -0.0570(5) 0.0574(11) Uani 1 1 d . . . . .
H21 H 0.1049 0.7657 -0.0712 0.069 Uiso 1 1 calc R U . . .
C22 C 0.1189(3) 0.71970(9) -0.1425(5) 0.0524(10) Uani 1 1 d . . . . .
H22 H 0.0529 0.7213 -0.2152 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1844(2) 0.69023(7) -0.1217(3) 0.0333(6) Uani 1 1 d . . . . .
C24 C 0.5051(3) 0.74708(8) 0.1851(4) 0.0425(8) Uani 1 1 d . . . . .
H24A H 0.5213 0.7476 0.1043 0.064 Uiso 1 1 calc R U . . .
H24B H 0.5761 0.7459 0.2567 0.064 Uiso 1 1 calc R U . . .
H24C H 0.4642 0.7671 0.1930 0.064 Uiso 1 1 calc R U . . .
C25 C 0.4316(3) 0.71636(7) 0.1872(3) 0.0317(6) Uani 1 1 d . . . . .
H25 H 0.4754 0.6964 0.1787 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4119(5) 0.71417(11) 0.3187(4) 0.0620(12) Uani 1 1 d . . . . .
H26A H 0.4848 0.7139 0.3875 0.093 Uiso 1 1 calc R U . . .
H26B H 0.3704 0.6940 0.3221 0.093 Uiso 1 1 calc R U . . .
H26C H 0.3680 0.7333 0.3292 0.093 Uiso 1 1 calc R U . . .
C27 C 0.1633(6) 0.66678(15) -0.3445(5) 0.0828(17) Uani 1 1 d . . . . .
H27A H 0.1213 0.6863 -0.3857 0.124 Uiso 1 1 calc R U . . .
H27B H 0.1370 0.6476 -0.4000 0.124 Uiso 1 1 calc R U . . .
H27C H 0.2440 0.6701 -0.3297 0.124 Uiso 1 1 calc R U . . .
C28 C 0.1439(3) 0.66086(8) -0.2150(3) 0.0366(7) Uani 1 1 d . . . . .
H28 H 0.1884 0.6410 -0.1743 0.044 Uiso 1 1 calc R U . . .
C29 C 0.0157(4) 0.65265(13) -0.2468(5) 0.0646(12) Uani 1 1 d . . . . .
H29A H -0.0006 0.6490 -0.1671 0.097 Uiso 1 1 calc R U . . .
H29B H -0.0026 0.6327 -0.2996 0.097 Uiso 1 1 calc R U . . .
H29C H -0.0298 0.6710 -0.2936 0.097 Uiso 1 1 calc R U . . .
C30 C 0.7373(2) 0.68287(6) 0.3201(3) 0.0219(5) Uani 1 1 d . . . . .
C31 C 0.7180(2) 0.68883(7) 0.1870(3) 0.0271(5) Uani 1 1 d . . . . .
H31 H 0.6743 0.6735 0.1260 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7620(3) 0.71682(8) 0.1436(3) 0.0338(6) Uani 1 1 d . . . . .
H32 H 0.7483 0.7200 0.0548 0.041 Uiso 1 1 calc R U . . .
C33 C 0.8263(3) 0.74003(7) 0.2326(3) 0.0345(6) Uani 1 1 d . . . . .
H33 H 0.8549 0.7590 0.2038 0.041 Uiso 1 1 calc R U . . .
C34 C 0.8478(2) 0.73498(7) 0.3644(3) 0.0322(6) Uani 1 1 d . . . . .
H34 H 0.8911 0.7505 0.4246 0.039 Uiso 1 1 calc R U . . .
C35 C 0.8045(2) 0.70651(7) 0.4073(3) 0.0268(5) Uani 1 1 d . . . . .
H35 H 0.8210 0.7032 0.4965 0.032 Uiso 1 1 calc R U . . .
C36 C 0.7063(2) 0.64146(6) 0.5836(3) 0.0235(5) Uani 1 1 d . . . . .
C37 C 0.6969(2) 0.67209(7) 0.6430(3) 0.0276(5) Uani 1 1 d . . . . .
H37 H 0.6778 0.6913 0.5915 0.033 Uiso 1 1 calc R U . . .
C38 C 0.7151(3) 0.67481(7) 0.7755(3) 0.0331(6) Uani 1 1 d . . . . .
H38 H 0.7104 0.6957 0.8120 0.040 Uiso 1 1 calc R U . . .
C39 C 0.7403(3) 0.64639(8) 0.8540(3) 0.0326(6) Uani 1 1 d . . . . .
H39 H 0.7518 0.6480 0.9430 0.039 Uiso 1 1 calc R U . . .
C40 C 0.7483(3) 0.61560(8) 0.7984(3) 0.0320(6) Uani 1 1 d . . . . .
H40 H 0.7648 0.5964 0.8501 0.038 Uiso 1 1 calc R U . . .
C41 C 0.7316(2) 0.61324(7) 0.6654(3) 0.0275(5) Uani 1 1 d . . . . .
H41 H 0.7373 0.5924 0.6297 0.033 Uiso 1 1 calc R U . . .
C42 C 0.7837(2) 0.60263(6) 0.3408(3) 0.0255(5) Uani 1 1 d . . . . .
C43 C 0.8729(3) 0.58739(8) 0.4400(3) 0.0370(7) Uani 1 1 d . . . . .
H43 H 0.8813 0.5922 0.5266 0.044 Uiso 1 1 calc R U . . .
C44 C 0.9499(3) 0.56507(10) 0.4127(4) 0.0473(8) Uani 1 1 d . . . . .
H44 H 1.0074 0.5549 0.4807 0.057 Uiso 1 1 calc R U . . .
C45 C 0.9407(3) 0.55812(10) 0.2847(4) 0.0480(8) Uani 1 1 d . . . . .
H45 H 0.9927 0.5437 0.2663 0.058 Uiso 1 1 calc R U . . .
C46 C 0.8537(3) 0.57280(9) 0.1846(4) 0.0432(7) Uani 1 1 d . . . . .
H46 H 0.8467 0.5681 0.0982 0.052 Uiso 1 1 calc R U . . .
C47 C 0.7764(3) 0.59459(8) 0.2126(3) 0.0325(6) Uani 1 1 d . . . . .
H47 H 0.7179 0.6041 0.1439 0.039 Uiso 1 1 calc R U . . .
C48 C 0.4029(3) 0.61318(9) 0.5298(3) 0.0416(7) Uani 1 1 d D . . . .
H48A H 0.3654 0.6340 0.5390 0.050 Uiso 0.75 1 calc R U P A 1
H48B H 0.4852 0.6170 0.5544 0.050 Uiso 0.75 1 calc R U P A 1
H48C H 0.3988 0.6375 0.5304 0.050 Uiso 0.25 1 calc R U P B 2
H48D H 0.4826 0.6065 0.5693 0.050 Uiso 0.25 1 calc R U P B 2
C51 C 0.2789(3) 0.57325(9) 0.3938(3) 0.0433(8) Uani 1 1 d D . . . .
H51A H 0.3104 0.5523 0.3753 0.052 Uiso 0.75 1 calc R U P C 1
H51B H 0.2055 0.5772 0.3263 0.052 Uiso 0.75 1 calc R U P C 1
H51C H 0.2917 0.5545 0.3434 0.052 Uiso 0.25 1 calc R U P D 2
H51D H 0.1992 0.5804 0.3581 0.052 Uiso 0.25 1 calc R U P D 2
C55 C 0.0912(3) 0.64311(15) 0.0994(5) 0.0814(17) Uani 1 1 d D . . . .
H55A H 0.0492 0.6224 0.0965 0.098 Uiso 0.65 1 calc R U P E 1
H55B H 0.1126 0.6449 0.0211 0.098 Uiso 0.65 1 calc R U P E 1
H55C H 0.0823 0.6206 0.0635 0.098 Uiso 0.35 1 calc R U P F 2
H55D H 0.0978 0.6587 0.0336 0.098 Uiso 0.35 1 calc R U P F 2
C49 C 0.3766(5) 0.58584(14) 0.6124(5) 0.0468(13) Uani 0.75 1 d D . P G 1
H49A H 0.4362 0.5688 0.6343 0.056 Uiso 0.75 1 calc R U P G 1
H49B H 0.3694 0.5949 0.6924 0.056 Uiso 0.75 1 calc R U P G 1
C50 C 0.2633(4) 0.57179(14) 0.5255(4) 0.0465(12) Uani 0.75 1 d D . P G 1
H50A H 0.2519 0.5489 0.5495 0.056 Uiso 0.75 1 calc R U P G 1
H50B H 0.1990 0.5855 0.5282 0.056 Uiso 0.75 1 calc R U P G 1
C52 C 0.1446(6) 0.6530(2) 0.3198(5) 0.066(2) Uani 0.65 1 d D . P H 1
H52A H 0.1933 0.6693 0.3795 0.079 Uiso 0.65 1 calc R U P H 1
H52B H 0.1401 0.6330 0.3684 0.079 Uiso 0.65 1 calc R U P H 1
C53 C 0.0264(7) 0.6674(4) 0.2547(7) 0.075(3) Uani 0.65 1 d D . P H 1
H53A H 0.0164 0.6882 0.2960 0.090 Uiso 0.65 1 calc R U P H 1
H53B H -0.0328 0.6517 0.2582 0.090 Uiso 0.65 1 calc R U P H 1
C54 C 0.0219(6) 0.67332(18) 0.1158(7) 0.0690(19) Uani 0.65 1 d D . P H 1
H54A H 0.0583 0.6943 0.1062 0.083 Uiso 0.65 1 calc R U P H 1
H54B H -0.0564 0.6728 0.0554 0.083 Uiso 0.65 1 calc R U P H 1
C49A C 0.3299(13) 0.5983(4) 0.6039(13) 0.044(4) Uani 0.25 1 d D . P G 2
H49C H 0.2585 0.6106 0.5895 0.053 Uiso 0.25 1 calc R U P G 2
H49D H 0.3712 0.5965 0.6967 0.053 Uiso 0.25 1 calc R U P G 2
C50A C 0.3109(15) 0.5646(4) 0.5365(6) 0.0465(12) Uani 0.25 1 d D . P G 2
H50C H 0.3805 0.5512 0.5648 0.056 Uiso 0.25 1 calc R U P G 2
H50D H 0.2493 0.5524 0.5540 0.056 Uiso 0.25 1 calc R U P G 2
C52A C 0.1639(12) 0.6709(3) 0.2967(11) 0.066(2) Uani 0.35 1 d D . P H 2
H52C H 0.1698 0.6932 0.2637 0.079 Uiso 0.35 1 calc R U P H 2
H52D H 0.2143 0.6693 0.3866 0.079 Uiso 0.35 1 calc R U P H 2
C53A C 0.0413(12) 0.6626(10) 0.2849(15) 0.075(3) Uani 0.35 1 d D . P H 2
H53C H 0.0016 0.6821 0.3032 0.090 Uiso 0.35 1 calc R U P H 2
H53D H 0.0378 0.6445 0.3431 0.090 Uiso 0.35 1 calc R U P H 2
C54A C -0.0083(8) 0.6522(5) 0.1438(12) 0.0690(19) Uani 0.35 1 d D . P H 2
H54C H -0.0591 0.6330 0.1353 0.083 Uiso 0.35 1 calc R U P H 2
H54D H -0.0520 0.6705 0.0915 0.083 Uiso 0.35 1 calc R U P H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.2951(5) . ?
Sn1 C30 2.200(2) . ?
Sn1 C36 2.204(3) . ?
Sn1 C42 2.205(3) . ?
Ca1 O1 2.3723(18) . ?
Ca1 O2 2.406(2) . ?
Ca1 N1 2.336(2) . ?
Ca1 N2 2.348(2) . ?
O1 C48 1.444(3) . ?
O1 C51 1.449(3) . ?
O2 C55 1.443(4) . ?
O2 C52 1.451(4) . ?
O2 C52A 1.453(4) . ?
N1 C2 1.328(3) . ?
N1 C6 1.433(3) . ?
N2 C4 1.327(3) . ?
N2 C18 1.427(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.516(3) . ?
C2 C3 1.413(3) . ?
C3 H3 0.95(3) . ?
C3 C4 1.412(3) . ?
C4 C5 1.513(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.410(4) . ?
C6 C11 1.413(4) . ?
C7 C8 1.398(4) . ?
C7 C13 1.526(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.401(4) . ?
C11 C16 1.517(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.531(4) . ?
C13 H13 0.9800 . ?
C13 C14 1.529(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 1.529(4) . ?
C16 H16 0.9800 . ?
C16 C17 1.528(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.409(4) . ?
C18 C23 1.410(4) . ?
C19 C20 1.390(4) . ?
C19 C25 1.524(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.399(4) . ?
C23 C28 1.520(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.526(4) . ?
C25 H25 0.9800 . ?
C25 C26 1.524(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.517(6) . ?
C28 H28 0.9800 . ?
C28 C29 1.534(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.403(4) . ?
C30 C35 1.397(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.395(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.402(4) . ?
C36 C41 1.402(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.397(4) . ?
C42 C47 1.400(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.399(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.381(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.392(4) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C48 H48D 0.9700 . ?
C48 C49 1.510(4) . ?
C48 C49A 1.507(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C51 H51D 0.9700 . ?
C51 C50 1.501(4) . ?
C51 C50A 1.504(5) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C55 H55D 0.9700 . ?
C55 C54 1.518(5) . ?
C55 C54A 1.498(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.510(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.504(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.507(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C49A C50A 1.510(7) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C52A C53A 1.505(5) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A C54A 1.507(7) . ?
C54A H54C 0.9700 . ?
C54A H54D 0.9700 . ?

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 116.46(7) . . ?
C30 Sn1 C36 102.12(10) . . ?
C30 Sn1 C42 94.76(9) . . ?
C36 Sn1 Ca1 115.74(7) . . ?
C36 Sn1 C42 102.74(10) . . ?
C42 Sn1 Ca1 121.44(7) . . ?
O1 Ca1 Sn1 89.97(5) . . ?
O1 Ca1 O2 75.66(8) . . ?
O2 Ca1 Sn1 142.83(7) . . ?
N1 Ca1 Sn1 97.89(5) . . ?
N1 Ca1 O1 102.09(7) . . ?
N1 Ca1 O2 118.41(9) . . ?
N1 Ca1 N2 81.14(7) . . ?
N2 Ca1 Sn1 103.45(5) . . ?
N2 Ca1 O1 165.72(7) . . ?
N2 Ca1 O2 90.51(8) . . ?
C48 O1 Ca1 124.05(17) . . ?
C48 O1 C51 109.1(2) . . ?
C51 O1 Ca1 125.63(17) . . ?
C55 O2 Ca1 120.9(2) . . ?
C55 O2 C52 104.9(4) . . ?
C55 O2 C52A 105.9(6) . . ?
C52 O2 Ca1 133.4(3) . . ?
C52A O2 Ca1 127.5(6) . . ?
C2 N1 Ca1 116.78(15) . . ?
C2 N1 C6 121.01(19) . . ?
C6 N1 Ca1 119.88(15) . . ?
C4 N2 Ca1 114.62(15) . . ?
C4 N2 C18 118.8(2) . . ?
C18 N2 Ca1 122.80(16) . . ?
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 121.1(2) . . ?
N1 C2 C3 124.1(2) . . ?
C3 C2 C1 114.7(2) . . ?
C2 C3 H3 111.4(17) . . ?
C4 C3 C2 130.7(2) . . ?
C4 C3 H3 117.2(17) . . ?
N2 C4 C3 124.6(2) . . ?
N2 C4 C5 119.7(2) . . ?
C3 C4 C5 115.6(2) . . ?
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 121.9(2) . . ?
C7 C6 C11 120.5(2) . . ?
C11 C6 N1 117.3(2) . . ?
C6 C7 C13 123.0(2) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C13 118.8(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C16 120.7(2) . . ?
C10 C11 C6 118.8(2) . . ?
C10 C11 C16 120.5(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 112.5(2) . . ?
C7 C13 H13 108.0 . . ?
C7 C13 C14 111.4(2) . . ?
C12 C13 H13 108.0 . . ?
C14 C13 C12 108.9(2) . . ?
C14 C13 H13 108.0 . . ?
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 C15 110.9(2) . . ?
C11 C16 H16 107.3 . . ?
C11 C16 C17 114.2(2) . . ?
C15 C16 H16 107.3 . . ?
C17 C16 C15 109.6(3) . . ?
C17 C16 H16 107.3 . . ?
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 120.1(2) . . ?
C19 C18 C23 120.3(2) . . ?
C23 C18 N2 119.5(2) . . ?
C18 C19 C25 121.7(2) . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 C25 119.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(3) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C28 122.1(2) . . ?
C22 C23 C18 118.3(3) . . ?
C22 C23 C28 119.6(3) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C19 C25 C24 111.6(3) . . ?
C19 C25 H25 107.6 . . ?
C19 C25 C26 112.6(3) . . ?
C24 C25 H25 107.6 . . ?
C26 C25 C24 109.6(3) . . ?
C26 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C23 C28 H28 108.0 . . ?
C23 C28 C29 113.7(3) . . ?
C27 C28 C23 112.3(3) . . ?
C27 C28 H28 108.0 . . ?
C27 C28 C29 106.7(4) . . ?
C29 C28 H28 108.0 . . ?
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 116.71(18) . . ?
C35 C30 Sn1 126.91(19) . . ?
C35 C30 C31 116.4(2) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.1(3) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.1 . . ?
C34 C35 C30 121.9(3) . . ?
C34 C35 H35 119.1 . . ?
C37 C36 Sn1 120.2(2) . . ?
C37 C36 C41 116.3(2) . . ?
C41 C36 Sn1 122.87(19) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 C36 122.4(3) . . ?
C38 C37 H37 118.8 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.3(3) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 H41 119.1 . . ?
C40 C41 C36 121.8(3) . . ?
C40 C41 H41 119.1 . . ?
C43 C42 Sn1 125.8(2) . . ?
C43 C42 C47 116.3(3) . . ?
C47 C42 Sn1 117.9(2) . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.9(3) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(3) . . ?
C47 C46 H46 120.0 . . ?
C42 C47 H47 118.9 . . ?
C46 C47 C42 122.2(3) . . ?
C46 C47 H47 118.9 . . ?
O1 C48 H48A 110.9 . . ?
O1 C48 H48B 110.9 . . ?
O1 C48 H48C 110.4 . . ?
O1 C48 H48D 110.4 . . ?
O1 C48 C49 104.5(3) . . ?
O1 C48 C49A 106.7(6) . . ?
H48A C48 H48B 108.9 . . ?
H48C C48 H48D 108.6 . . ?
C49 C48 H48A 110.9 . . ?
C49 C48 H48B 110.9 . . ?
C49A C48 H48C 110.4 . . ?
C49A C48 H48D 110.4 . . ?
O1 C51 H51A 110.3 . . ?
O1 C51 H51B 110.3 . . ?
O1 C51 H51C 111.5 . . ?
O1 C51 H51D 111.5 . . ?
O1 C51 C50 107.0(3) . . ?
O1 C51 C50A 101.2(7) . . ?
H51A C51 H51B 108.6 . . ?
H51C C51 H51D 109.3 . . ?
C50 C51 H51A 110.3 . . ?
C50 C51 H51B 110.3 . . ?
C50A C51 H51C 111.5 . . ?
C50A C51 H51D 111.5 . . ?
O2 C55 H55A 111.5 . . ?
O2 C55 H55B 111.5 . . ?
O2 C55 H55C 110.8 . . ?
O2 C55 H55D 110.8 . . ?
O2 C55 C54 101.5(4) . . ?
O2 C55 C54A 104.6(6) . . ?
H55A C55 H55B 109.3 . . ?
H55C C55 H55D 108.9 . . ?
C54 C55 H55A 111.5 . . ?
C54 C55 H55B 111.5 . . ?
C54A C55 H55C 110.8 . . ?
C54A C55 H55D 110.8 . . ?
C48 C49 H49A 111.1 . . ?
C48 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
C50 C49 C48 103.3(3) . . ?
C50 C49 H49A 111.1 . . ?
C50 C49 H49B 111.1 . . ?
C51 C50 C49 101.5(3) . . ?
C51 C50 H50A 111.5 . . ?
C51 C50 H50B 111.5 . . ?
C49 C50 H50A 111.5 . . ?
C49 C50 H50B 111.5 . . ?
H50A C50 H50B 109.3 . . ?
O2 C52 H52A 110.5 . . ?
O2 C52 H52B 110.5 . . ?
O2 C52 C53 106.3(5) . . ?
H52A C52 H52B 108.7 . . ?
C53 C52 H52A 110.5 . . ?
C53 C52 H52B 110.5 . . ?
C52 C53 H53A 111.0 . . ?
C52 C53 H53B 111.0 . . ?
C52 C53 C54 104.0(6) . . ?
H53A C53 H53B 109.0 . . ?
C54 C53 H53A 111.0 . . ?
C54 C53 H53B 111.0 . . ?
C55 C54 H54A 112.0 . . ?
C55 C54 H54B 112.0 . . ?
C53 C54 C55 98.9(7) . . ?
C53 C54 H54A 112.0 . . ?
C53 C54 H54B 112.0 . . ?
H54A C54 H54B 109.7 . . ?
C48 C49A H49C 112.4 . . ?
C48 C49A H49D 112.4 . . ?
C48 C49A C50A 96.7(9) . . ?
H49C C49A H49D 110.0 . . ?
C50A C49A H49C 112.4 . . ?
C50A C49A H49D 112.4 . . ?
C51 C50A C49A 103.9(8) . . ?
C51 C50A H50C 111.0 . . ?
C51 C50A H50D 111.0 . . ?
C49A C50A H50C 111.0 . . ?
C49A C50A H50D 111.0 . . ?
H50C C50A H50D 109.0 . . ?
O2 C52A H52C 111.3 . . ?
O2 C52A H52D 111.3 . . ?
O2 C52A C53A 102.3(12) . . ?
H52C C52A H52D 109.2 . . ?
C53A C52A H52C 111.3 . . ?
C53A C52A H52D 111.3 . . ?
C52A C53A H53C 111.4 . . ?
C52A C53A H53D 111.4 . . ?
C52A C53A C54A 102.0(11) . . ?
H53C C53A H53D 109.2 . . ?
C54A C53A H53C 111.4 . . ?
C54A C53A H53D 111.4 . . ?
C55 C54A C53A 106.9(10) . . ?
C55 C54A H54C 110.3 . . ?
C55 C54A H54D 110.3 . . ?
C53A C54A H54C 110.3 . . ?
C53A C54A H54D 110.3 . . ?
H54C C54A H54D 108.6 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 C30 C31 C32 178.1(2) . . . . ?
Sn1 C30 C35 C34 -177.1(2) . . . . ?
Sn1 C36 C37 C38 172.6(2) . . . . ?
Sn1 C36 C41 C40 -171.3(2) . . . . ?
Sn1 C42 C43 C44 179.6(3) . . . . ?
Sn1 C42 C47 C46 179.4(3) . . . . ?
Ca1 O1 C48 C49 -175.7(3) . . . . ?
Ca1 O1 C48 C49A 154.8(8) . . . . ?
Ca1 O1 C51 C50 -160.0(3) . . . . ?
Ca1 O1 C51 C50A 175.9(6) . . . . ?
Ca1 O2 C55 C54 -145.6(4) . . . . ?
Ca1 O2 C55 C54A 174.5(8) . . . . ?
Ca1 O2 C52 C53 170.4(8) . . . . ?
Ca1 O2 C52A C53A -163.6(13) . . . . ?
Ca1 N1 C2 C1 154.61(18) . . . . ?
Ca1 N1 C2 C3 -25.2(3) . . . . ?
Ca1 N1 C6 C7 -81.8(3) . . . . ?
Ca1 N1 C6 C11 91.5(2) . . . . ?
Ca1 N2 C4 C3 32.3(3) . . . . ?
Ca1 N2 C4 C5 -147.46(19) . . . . ?
Ca1 N2 C18 C19 57.4(3) . . . . ?
Ca1 N2 C18 C23 -118.4(2) . . . . ?
O1 C48 C49 C50 -34.0(5) . . . . ?
O1 C48 C49A C50A 36.1(11) . . . . ?
O1 C51 C50 C49 -28.2(5) . . . . ?
O1 C51 C50A C49A 40.3(11) . . . . ?
O2 C55 C54 C53 -48.7(7) . . . . ?
O2 C55 C54A C53A 6(2) . . . . ?
O2 C52 C53 C54 -11.2(13) . . . . ?
O2 C52A C53A C54A -38(2) . . . . ?
N1 C2 C3 C4 -16.5(4) . . . . ?
N1 C6 C7 C8 173.9(2) . . . . ?
N1 C6 C7 C13 -5.8(4) . . . . ?
N1 C6 C11 C10 -174.3(2) . . . . ?
N1 C6 C11 C16 7.6(3) . . . . ?
N2 C18 C19 C20 -173.3(3) . . . . ?
N2 C18 C19 C25 7.8(4) . . . . ?
N2 C18 C23 C22 175.0(3) . . . . ?
N2 C18 C23 C28 -3.7(4) . . . . ?
C1 C2 C3 C4 163.7(3) . . . . ?
C2 N1 C6 C7 80.3(3) . . . . ?
C2 N1 C6 C11 -106.4(3) . . . . ?
C2 C3 C4 N2 11.8(4) . . . . ?
C2 C3 C4 C5 -168.5(3) . . . . ?
C4 N2 C18 C19 -99.6(3) . . . . ?
C4 N2 C18 C23 84.5(3) . . . . ?
C6 N1 C2 C1 -8.0(3) . . . . ?
C6 N1 C2 C3 172.2(2) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C6 C7 C13 C12 -119.9(3) . . . . ?
C6 C7 C13 C14 117.4(3) . . . . ?
C6 C11 C16 C15 81.6(3) . . . . ?
C6 C11 C16 C17 -154.0(3) . . . . ?
C7 C6 C11 C10 -0.9(4) . . . . ?
C7 C6 C11 C16 -179.1(2) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C7 C13 C12 60.4(3) . . . . ?
C8 C7 C13 C14 -62.3(3) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C6 0.7(4) . . . . ?
C9 C10 C11 C16 178.9(3) . . . . ?
C10 C11 C16 C15 -96.5(3) . . . . ?
C10 C11 C16 C17 27.9(4) . . . . ?
C11 C6 C7 C8 0.8(4) . . . . ?
C11 C6 C7 C13 -178.9(2) . . . . ?
C13 C7 C8 C9 179.2(3) . . . . ?
C18 N2 C4 C3 -168.9(2) . . . . ?
C18 N2 C4 C5 11.4(3) . . . . ?
C18 C19 C20 C21 -2.2(5) . . . . ?
C18 C19 C25 C24 127.1(3) . . . . ?
C18 C19 C25 C26 -109.1(3) . . . . ?
C18 C23 C28 C27 -106.5(4) . . . . ?
C18 C23 C28 C29 132.3(4) . . . . ?
C19 C18 C23 C22 -0.9(4) . . . . ?
C19 C18 C23 C28 -179.6(3) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C20 C19 C25 C24 -51.9(4) . . . . ?
C20 C19 C25 C26 72.0(4) . . . . ?
C20 C21 C22 C23 1.6(7) . . . . ?
C21 C22 C23 C18 -1.2(6) . . . . ?
C21 C22 C23 C28 177.5(4) . . . . ?
C22 C23 C28 C27 74.8(5) . . . . ?
C22 C23 C28 C29 -46.4(5) . . . . ?
C23 C18 C19 C20 2.6(4) . . . . ?
C23 C18 C19 C25 -176.3(3) . . . . ?
C25 C19 C20 C21 176.7(4) . . . . ?
C30 C31 C32 C33 -0.6(5) . . . . ?
C31 C30 C35 C34 1.6(4) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C33 C34 C35 C30 -1.2(4) . . . . ?
C35 C30 C31 C32 -0.7(4) . . . . ?
C36 C37 C38 C39 -1.9(4) . . . . ?
C37 C36 C41 C40 -1.0(4) . . . . ?
C37 C38 C39 C40 0.7(4) . . . . ?
C38 C39 C40 C41 0.3(4) . . . . ?
C39 C40 C41 C36 -0.1(4) . . . . ?
C41 C36 C37 C38 2.0(4) . . . . ?
C42 C43 C44 C45 1.5(6) . . . . ?
C43 C42 C47 C46 -0.4(5) . . . . ?
C43 C44 C45 C46 -1.3(6) . . . . ?
C44 C45 C46 C47 0.4(6) . . . . ?
C45 C46 C47 C42 0.5(5) . . . . ?
C47 C42 C43 C44 -0.6(5) . . . . ?
C48 O1 C51 C50 7.5(4) . . . . ?
C48 O1 C51 C50A -16.6(7) . . . . ?
C48 C49 C50 C51 37.6(6) . . . . ?
C48 C49A C50A C51 -46.5(13) . . . . ?
C51 O1 C48 C49 16.6(4) . . . . ?
C51 O1 C48 C49A -13.0(8) . . . . ?
C55 O2 C52 C53 -20.0(10) . . . . ?
C55 O2 C52A C53A 43.5(14) . . . . ?
C52 O2 C55 C54 43.2(6) . . . . ?
C52 C53 C54 C55 35.9(11) . . . . ?
C52A O2 C55 C54A -30.5(10) . . . . ?
C52A C53A C54A C55 20(3) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s20msh17-Cpd-13THF
_database_code_depnum_ccdc_archive 'CCDC 2003519'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H78 Ca N4 O Sn'
_chemical_formula_sum            'C58 H78 Ca N4 O Sn'
_chemical_formula_weight         1006.01
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Colourless plate'
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'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   26.2727(4)
_cell_length_b                   29.2030(4)
_cell_length_c                   29.1410(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.881(2)
_cell_angle_gamma                90
_cell_volume                     21956.2(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    17642
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8920
_cell_measurement_theta_min      3.4020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             8512
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.029
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58687
_diffrn_reflns_point_group_measured_fraction_full 0.718
_diffrn_reflns_point_group_measured_fraction_max 0.717
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         2.934
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, 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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.442
_reflns_Friedel_fraction_full    0.442
_reflns_Friedel_fraction_max     0.440
_reflns_number_gt                23442
_reflns_number_total             28831
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.226
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 5802 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2413
_refine_ls_number_reflns         28831
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0808P)²+11.5460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1730
_refine_special_details          
;
The asymmetric unit comprises four molecules, in space group Cc. Given 
this rather unusual combination, scrutiny for higher symmetry was 
effected and twin laws were probed. These endeavours revealed that 
there was no missed symmetry, and, if any twinning is present 
between factions in the region of 6% and forwards no improvement 
(whatsoever) and residuals. Hence, the model as presented, 
treats the data is rising from a single crystal. The sample was a thin 
plate and fall off in diffraction capability was noted at higher 
Bragg angles. Because of this and a number of parameters present, 
disorder modelling for the few carbons with slightly larger 
ellipsoids than desirable, was not attempted.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28), C32(H32), C35(H35), C129(H129),
 C132(H132), C141(H141), C144(H144), C148(H148), C151(H151), C71(H71), C74(H74),
  C83(H83), C86(H86), C90(H90), C93(H93), C187(H187), C190(H190), C199(H199),
 C202(H202), C206(H206), C209(H209)
2.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C171(H17D,
 H17E), C172(H17F,H17G), C173(H17H,H17I), C174(H17J,H17K), C113(H11A,H11B),
 C114(H11C,H11D), C115(H11E,H11F), C116(H11G,H11H), C03J(H03A,H03B), C05A(H05A,
 H05B), C06A(H06A,H06B), C020(H02A,H02B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C124(H124), C125(H125),
 C126(H126), C136(H136), C137(H137), C138(H138), C154(H154), C155(H155),
 C156(H156), C157(H157), C158(H158), C160(H160), C161(H161), C162(H162),
 C163(H163), C164(H164), C166(H166), C167(H167), C168(H168), C169(H169),
 C170(H170), C66(H66), C67(H67), C68(H68), C78(H78), C79(H79), C80(H80),
 C96(H96), C97(H97), C98(H98), C99(H99), C100(H100), C102(H102), C103(H103),
 C104(H104), C105(H105), C106(H106), C108(H108), C109(H109), C110(H110),
 C111(H111), C112(H112), C182(H182), C183(H183), C184(H184), C194(H194),
 C195(H195), C196(H196), C212(H212), C213(H213), C214(H214), C215(H215),
 C216(H216), C218(H218), C219(H219), C220(H220), C221(H221), C222(H222),
 C224(H224), C225(H225), C226(H226), C227(H227), C228(H228)
2.d 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), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C117(H11I,H11J,H11K),
 C121(H12D,H12E,H12F), C128(H12G,H12H,H12I), C130(H13A,H13B,H13C), C131(H13D,
 H13E,H13F), C133(H13G,H13H,H13I), C140(H14D,H14E,H14F), C142(H14G,H14H,H14I),
 C143(H14J,H14K,H14L), C145(H14M,H14N,H14O), C147(H14P,H14Q,H14R), C149(H14S,
 H14T,H14U), C150(H15D,H15E,H15F), C152(H15G,H15H,H15I), C59(H59A,H59B,H59C),
 C63(H63A,H63B,H63C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,H73B,
 H73C), C75(H75A,H75B,H75C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C85(H85A,
 H85B,H85C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C),
 C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C175(H17L,H17M,H17N), C179(H17O,H17P,
 H17Q), C186(H18A,H18B,H18C), C188(H18D,H18E,H18F), C189(H18G,H18H,H18I),
 C191(H19A,H19B,H19C), C198(H19D,H19E,H19F), C200(H20A,H20B,H20C), C201(H20D,
 H20E,H20F), C203(H20G,H20H,H20I), C205(H20J,H20K,H20L), C207(H20M,H20N,H20O),
 C208(H20P,H20Q,H20R), C210(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.86191(3) 0.21704(3) 0.75290(3) 0.0484(2) Uani 1 1 d . . . . .
Ca1 Ca 0.86585(10) 0.27629(8) 0.91421(9) 0.0325(5) Uani 1 1 d . . . . .
O1 O 0.8574(4) 0.2306(3) 0.9799(4) 0.051(3) Uani 1 1 d . . . . .
N1 N 0.9413(4) 0.3178(3) 0.9492(4) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.8270(4) 0.3377(3) 0.9461(4) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.8532(4) 0.2143(4) 0.8607(4) 0.042(2) Uani 1 1 d . . . . .
N4 N 0.8547(4) 0.2865(4) 0.8320(4) 0.040(2) Uani 1 1 d . . . . .
C1 C 0.9879(6) 0.3866(4) 0.9331(6) 0.057(4) Uani 1 1 d . . . . .
H1A H 1.0142 0.3788 0.9596 0.085 Uiso 1 1 calc GR . . . .
H1B H 0.9816 0.4190 0.9330 0.085 Uiso 1 1 calc GR . . . .
H1C H 0.9992 0.3781 0.9049 0.085 Uiso 1 1 calc GR . . . .
C2 C 0.9387(5) 0.3614(4) 0.9362(4) 0.037(3) Uani 1 1 d . . . . .
C3 C 0.8924(5) 0.3865(4) 0.9236(5) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.894(4) 0.422(3) 0.910(3) 0.02(2) Uiso 1 1 d . . . . .
C4 C 0.8427(5) 0.3785(4) 0.9323(4) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.8047(6) 0.4188(5) 0.9250(6) 0.051(4) Uani 1 1 d . . . . .
H5A H 0.7840 0.4172 0.8941 0.077 Uiso 1 1 calc GR . . . .
H5B H 0.8237 0.4470 0.9286 0.077 Uiso 1 1 calc GR . . . .
H5C H 0.7825 0.4173 0.9476 0.077 Uiso 1 1 calc GR . . . .
C6 C 0.9899(5) 0.2968(4) 0.9679(5) 0.037(3) Uani 1 1 d . . . . .
C7 C 1.0071(6) 0.2954(5) 1.0169(5) 0.053(4) Uani 1 1 d . . . . .
C8 C 1.0533(7) 0.2726(6) 1.0323(7) 0.070(5) Uani 1 1 d . . . . .
H8 H 1.0652 0.2707 1.0644 0.084 Uiso 1 1 calc R . . . .
C9 C 1.0830(7) 0.2525(6) 1.0039(6) 0.067(5) Uani 1 1 d . . . . .
H9 H 1.1146 0.2389 1.0161 0.080 Uiso 1 1 calc R . . . .
C10 C 1.0639(5) 0.2535(5) 0.9563(6) 0.053(4) Uani 1 1 d . . . . .
H10 H 1.0827 0.2390 0.9365 0.064 Uiso 1 1 calc R . . . .
C11 C 1.0181(5) 0.2750(4) 0.9370(5) 0.044(3) Uani 1 1 d . . . . .
C12 C 0.9799(7) 0.3672(6) 1.0531(6) 0.080(5) Uani 1 1 d . . . . .
H12A H 1.0152 0.3751 1.0660 0.119 Uiso 1 1 calc GR . . . .
H12B H 0.9576 0.3784 1.0732 0.119 Uiso 1 1 calc GR . . . .
H12C H 0.9701 0.3808 1.0227 0.119 Uiso 1 1 calc GR . . . .
C13 C 0.9749(6) 0.3154(6) 1.0489(5) 0.060(4) Uani 1 1 d . . . . .
H13 H 0.9386 0.3087 1.0355 0.072 Uiso 1 1 calc R . . . .
C14 C 0.9867(8) 0.2935(8) 1.0980(6) 0.098(7) Uani 1 1 d . . . . .
H14A H 0.9863 0.2608 1.0950 0.147 Uiso 1 1 calc GR . . . .
H14B H 0.9608 0.3028 1.1153 0.147 Uiso 1 1 calc GR . . . .
H14C H 1.0202 0.3033 1.1140 0.147 Uiso 1 1 calc GR . . . .
C15 C 1.0403(6) 0.2965(6) 0.8585(7) 0.068(5) Uani 1 1 d . . . . .
H15A H 1.0472 0.3275 0.8688 0.102 Uiso 1 1 calc GR . . . .
H15B H 1.0264 0.2962 0.8256 0.102 Uiso 1 1 calc GR . . . .
H15C H 1.0720 0.2792 0.8645 0.102 Uiso 1 1 calc GR . . . .
C16 C 1.0014(6) 0.2751(5) 0.8849(5) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.9689 0.2924 0.8771 0.061 Uiso 1 1 calc R . . . .
C17 C 0.9908(6) 0.2255(5) 0.8667(6) 0.060(4) Uani 1 1 d . . . . .
H17A H 1.0225 0.2083 0.8727 0.089 Uiso 1 1 calc GR . . . .
H17B H 0.9775 0.2261 0.8336 0.089 Uiso 1 1 calc GR . . . .
H17C H 0.9659 0.2114 0.8823 0.089 Uiso 1 1 calc GR . . . .
C18 C 0.7805(5) 0.3336(4) 0.9634(5) 0.038(3) Uani 1 1 d . . . . .
C19 C 0.7820(5) 0.3413(5) 1.0121(5) 0.044(3) Uani 1 1 d . . . . .
C20 C 0.7377(6) 0.3317(5) 1.0302(6) 0.054(4) Uani 1 1 d . . . . .
H20 H 0.7384 0.3360 1.0619 0.065 Uiso 1 1 calc R . . . .
C21 C 0.6934(6) 0.3162(5) 1.0023(6) 0.057(4) Uani 1 1 d . . . . .
H21 H 0.6643 0.3101 1.0152 0.068 Uiso 1 1 calc R . . . .
C22 C 0.6915(6) 0.3095(5) 0.9548(6) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.6611 0.2988 0.9362 0.060 Uiso 1 1 calc R . . . .
C23 C 0.7351(5) 0.3189(4) 0.9340(5) 0.042(3) Uani 1 1 d . . . . .
C24 C 0.8261(7) 0.4071(6) 1.0595(7) 0.080(6) Uani 1 1 d . . . . .
H24A H 0.8003 0.4091 1.0787 0.119 Uiso 1 1 calc GR . . . .
H24B H 0.8163 0.4263 1.0325 0.119 Uiso 1 1 calc GR . . . .
H24C H 0.8589 0.4170 1.0770 0.119 Uiso 1 1 calc GR . . . .
C25 C 0.8304(6) 0.3579(6) 1.0439(5) 0.056(4) Uani 1 1 d . . . . .
H25 H 0.8586 0.3567 1.0262 0.068 Uiso 1 1 calc R . . . .
C26 C 0.8455(8) 0.3270(8) 1.0857(7) 0.104(7) Uani 1 1 d . . . . .
H26A H 0.8771 0.3379 1.1046 0.156 Uiso 1 1 calc GR . . . .
H26B H 0.8504 0.2964 1.0754 0.156 Uiso 1 1 calc GR . . . .
H26C H 0.8185 0.3272 1.1038 0.156 Uiso 1 1 calc GR . . . .
C27 C 0.6887(6) 0.3421(6) 0.8539(6) 0.069(5) Uani 1 1 d . . . . .
H27A H 0.6554 0.3303 0.8568 0.104 Uiso 1 1 calc GR . . . .
H27B H 0.6919 0.3418 0.8216 0.104 Uiso 1 1 calc GR . . . .
H27C H 0.6921 0.3730 0.8654 0.104 Uiso 1 1 calc GR . . . .
C28 C 0.7312(5) 0.3124(5) 0.8823(5) 0.046(3) Uani 1 1 d . . . . .
H28 H 0.7643 0.3219 0.8744 0.055 Uiso 1 1 calc R . . . .
C29 C 0.7223(7) 0.2623(5) 0.8681(6) 0.063(4) Uani 1 1 d . . . . .
H29A H 0.7270 0.2584 0.8364 0.094 Uiso 1 1 calc GR . . . .
H29B H 0.6876 0.2536 0.8704 0.094 Uiso 1 1 calc GR . . . .
H29C H 0.7466 0.2434 0.8884 0.094 Uiso 1 1 calc GR . . . .
C30 C 0.8554(5) 0.2425(5) 0.8231(5) 0.039(3) Uani 1 1 d . . . . .
C31 C 0.8721(7) 0.1399(5) 0.8983(6) 0.083(5) Uani 1 1 d . . . . .
H31A H 0.9074 0.1494 0.9083 0.125 Uiso 1 1 calc GR . . . .
H31B H 0.8710 0.1074 0.8930 0.125 Uiso 1 1 calc GR . . . .
H31C H 0.8525 0.1473 0.9220 0.125 Uiso 1 1 calc GR . . . .
C32 C 0.8488(6) 0.1646(5) 0.8529(5) 0.052(3) Uani 1 1 d . . . . .
H32 H 0.8675 0.1558 0.8282 0.063 Uiso 1 1 calc R . . . .
C33 C 0.7929(7) 0.1510(5) 0.8391(7) 0.098(7) Uani 1 1 d . . . . .
H33A H 0.7751 0.1578 0.8641 0.147 Uiso 1 1 calc GR . . . .
H33B H 0.7907 0.1187 0.8326 0.147 Uiso 1 1 calc GR . . . .
H33C H 0.7772 0.1677 0.8116 0.147 Uiso 1 1 calc GR . . . .
C34 C 0.9021(6) 0.3487(5) 0.8001(5) 0.054(4) Uani 1 1 d . . . . .
H34A H 0.9071 0.3645 0.8295 0.080 Uiso 1 1 calc GR . . . .
H34B H 0.8987 0.3706 0.7752 0.080 Uiso 1 1 calc GR . . . .
H34C H 0.9313 0.3293 0.7992 0.080 Uiso 1 1 calc GR . . . .
C35 C 0.8532(6) 0.3199(4) 0.7945(5) 0.046(3) Uani 1 1 d . . . . .
H35 H 0.8498 0.3030 0.7650 0.055 Uiso 1 1 calc R . . . .
C36 C 0.8048(6) 0.3497(5) 0.7919(5) 0.062(4) Uani 1 1 d . . . . .
H36A H 0.7746 0.3306 0.7877 0.093 Uiso 1 1 calc GR . . . .
H36B H 0.8022 0.3705 0.7660 0.093 Uiso 1 1 calc GR . . . .
H36C H 0.8073 0.3668 0.8204 0.093 Uiso 1 1 calc GR . . . .
C37 C 0.8839(5) 0.1468(4) 0.7432(5) 0.046(3) Uani 1 1 d . . . . .
C38 C 0.9266(6) 0.1244(5) 0.7714(6) 0.066(4) Uani 1 1 d . . . . .
H38 H 0.9446 0.1394 0.7977 0.079 Uiso 1 1 calc R . . . .
C39 C 0.9425(7) 0.0807(6) 0.7611(6) 0.081(5) Uani 1 1 d . . . . .
H39 H 0.9714 0.0670 0.7792 0.098 Uiso 1 1 calc R . . . .
C40 C 0.9130(8) 0.0582(6) 0.7222(7) 0.089(6) Uani 1 1 d . . . . .
H40 H 0.9233 0.0292 0.7142 0.107 Uiso 1 1 calc R . . . .
C41 C 0.8706(9) 0.0772(6) 0.6963(7) 0.081(6) Uani 1 1 d . . . . .
H41 H 0.8516 0.0615 0.6710 0.097 Uiso 1 1 calc R . . . .
C42 C 0.8556(6) 0.1203(5) 0.7076(5) 0.066(4) Uani 1 1 d . . . . .
H42 H 0.8250 0.1322 0.6905 0.080 Uiso 1 1 calc R . . . .
C43 C 0.9197(6) 0.2526(5) 0.7222(5) 0.057(4) Uani 1 1 d . . . . .
C44 C 0.9699(6) 0.2364(7) 0.7290(5) 0.089(6) Uani 1 1 d . . . . .
H44 H 0.9773 0.2095 0.7462 0.107 Uiso 1 1 calc R . . . .
C45 C 1.0108(7) 0.2574(9) 0.7119(6) 0.103(7) Uani 1 1 d . . . . .
H45 H 1.0436 0.2444 0.7154 0.124 Uiso 1 1 calc R . . . .
C46 C 0.9986(9) 0.2982(7) 0.6899(7) 0.095(7) Uani 1 1 d . . . . .
H46 H 1.0250 0.3150 0.6808 0.115 Uiso 1 1 calc R . . . .
C47 C 0.9493(9) 0.3158(6) 0.6805(7) 0.093(7) Uani 1 1 d . . . . .
H47 H 0.9427 0.3428 0.6636 0.112 Uiso 1 1 calc R . . . .
C48 C 0.9083(7) 0.2927(5) 0.6969(6) 0.077(5) Uani 1 1 d . . . . .
H48 H 0.8747 0.3043 0.6906 0.092 Uiso 1 1 calc R . . . .
C49 C 0.7899(6) 0.2270(4) 0.7090(4) 0.052(3) Uani 1 1 d . . . . .
C50 C 0.7824(6) 0.2306(4) 0.6611(5) 0.061(4) Uani 1 1 d . . . . .
H50 H 0.8120 0.2302 0.6480 0.074 Uiso 1 1 calc R . . . .
C51 C 0.7362(7) 0.2349(5) 0.6309(5) 0.070(5) Uani 1 1 d . . . . .
H51 H 0.7344 0.2367 0.5988 0.085 Uiso 1 1 calc R . . . .
C52 C 0.6927(8) 0.2363(6) 0.6502(7) 0.071(5) Uani 1 1 d . . . . .
H52 H 0.6606 0.2393 0.6305 0.085 Uiso 1 1 calc R . . . .
C53 C 0.6943(6) 0.2334(6) 0.6972(6) 0.083(5) Uani 1 1 d . . . . .
H53 H 0.6641 0.2348 0.7095 0.099 Uiso 1 1 calc R . . . .
C54 C 0.7429(6) 0.2282(6) 0.7262(6) 0.075(5) Uani 1 1 d . . . . .
H54 H 0.7444 0.2255 0.7583 0.090 Uiso 1 1 calc R . . . .
C55 C 0.9017(6) 0.2074(6) 1.0076(6) 0.067(5) Uani 1 1 d . . . . .
H55A H 0.9210 0.2284 1.0302 0.081 Uiso 1 1 calc R . . . .
H55B H 0.9245 0.1963 0.9875 0.081 Uiso 1 1 calc R . . . .
C56 C 0.8822(6) 0.1688(5) 1.0318(6) 0.069(5) Uani 1 1 d . . . . .
H56A H 0.9044 0.1629 1.0618 0.083 Uiso 1 1 calc R . . . .
H56B H 0.8792 0.1412 1.0130 0.083 Uiso 1 1 calc R . . . .
C57 C 0.8286(6) 0.1865(5) 1.0378(6) 0.058(4) Uani 1 1 d . . . . .
H57A H 0.8052 0.1613 1.0403 0.069 Uiso 1 1 calc R . . . .
H57B H 0.8314 0.2058 1.0653 0.069 Uiso 1 1 calc R . . . .
C58 C 0.8107(6) 0.2135(5) 0.9939(6) 0.055(4) Uani 1 1 d . . . . .
H58A H 0.7913 0.1942 0.9697 0.066 Uiso 1 1 calc R . . . .
H58B H 0.7888 0.2387 0.9998 0.066 Uiso 1 1 calc R . . . .
Sn3 Sn 1.34291(3) 0.22877(3) 0.74083(3) 0.0405(2) Uani 1 1 d . . . . .
Ca3 Ca 1.36423(9) 0.27695(8) 0.90959(9) 0.0317(5) Uani 1 1 d . . . . .
O3 O 1.3559(4) 0.2271(3) 0.9727(3) 0.048(2) Uani 1 1 d . . . . .
N9 N 1.3256(4) 0.3382(3) 0.9421(4) 0.030(2) Uani 1 1 d . . . . .
N10 N 1.4409(4) 0.3156(3) 0.9478(3) 0.030(2) Uani 1 1 d . . . . .
N11 N 1.3532(4) 0.2931(4) 0.8275(4) 0.038(2) Uani 1 1 d . . . . .
N12 N 1.3474(4) 0.2196(3) 0.8505(4) 0.038(2) Uani 1 1 d . . . . .
C117 C 1.3078(5) 0.4198(4) 0.9217(5) 0.045(3) Uani 1 1 d . . . . .
H11I H 1.2894 0.4227 0.9471 0.067 Uiso 1 1 calc GR . . . .
H11J H 1.2834 0.4163 0.8930 0.067 Uiso 1 1 calc GR . . . .
H11K H 1.3282 0.4468 0.9201 0.067 Uiso 1 1 calc GR . . . .
C118 C 1.3430(5) 0.3783(4) 0.9296(4) 0.030(2) Uani 1 1 d . . . . .
C119 C 1.3942(5) 0.3850(4) 0.9221(4) 0.035(3) Uani 1 1 d . . . . .
H119 H 1.404(3) 0.420(3) 0.908(3) 0.02(2) Uiso 1 1 d . . . . .
C120 C 1.4402(5) 0.3590(4) 0.9352(4) 0.033(2) Uani 1 1 d . . . . .
C121 C 1.4903(5) 0.3835(4) 0.9338(5) 0.048(3) Uani 1 1 d . . . . .
H12D H 1.5048 0.3720 0.9082 0.072 Uiso 1 1 calc GR . . . .
H12E H 1.5142 0.3784 0.9626 0.072 Uiso 1 1 calc GR . . . .
H12F H 1.4837 0.4157 0.9296 0.072 Uiso 1 1 calc GR . . . .
C122 C 1.2796(5) 0.3377(4) 0.9608(5) 0.039(3) Uani 1 1 d . . . . .
C123 C 1.2816(5) 0.3481(5) 1.0087(5) 0.042(3) Uani 1 1 d . . . . .
C124 C 1.2372(6) 0.3425(5) 1.0267(5) 0.053(4) Uani 1 1 d . . . . .
H124 H 1.2381 0.3495 1.0580 0.063 Uiso 1 1 calc R . . . .
C125 C 1.1913(6) 0.3267(5) 0.9999(6) 0.055(4) Uani 1 1 d . . . . .
H125 H 1.1622 0.3219 1.0133 0.066 Uiso 1 1 calc R . . . .
C126 C 1.1894(6) 0.3183(5) 0.9538(6) 0.050(3) Uani 1 1 d . . . . .
H126 H 1.1584 0.3083 0.9357 0.060 Uiso 1 1 calc R . . . .
C127 C 1.2329(5) 0.3240(4) 0.9325(5) 0.041(3) Uani 1 1 d . . . . .
C128 C 1.3273(6) 0.4134(6) 1.0554(5) 0.061(4) Uani 1 1 d . . . . .
H12G H 1.3597 0.4221 1.0747 0.091 Uiso 1 1 calc GR . . . .
H12H H 1.3002 0.4156 1.0732 0.091 Uiso 1 1 calc GR . . . .
H12I H 1.3197 0.4336 1.0290 0.091 Uiso 1 1 calc GR . . . .
C129 C 1.3309(6) 0.3646(5) 1.0387(5) 0.053(4) Uani 1 1 d . . . . .
H129 H 1.3582 0.3635 1.0200 0.064 Uiso 1 1 calc R . . . .
C130 C 1.3471(7) 0.3336(5) 1.0807(6) 0.067(4) Uani 1 1 d . . . . .
H13A H 1.3208 0.3338 1.0994 0.101 Uiso 1 1 calc GR . . . .
H13B H 1.3791 0.3445 1.0989 0.101 Uiso 1 1 calc GR . . . .
H13C H 1.3517 0.3030 1.0702 0.101 Uiso 1 1 calc GR . . . .
C131 C 1.1865(6) 0.3453(6) 0.8505(6) 0.065(4) Uani 1 1 d . . . . .
H13D H 1.1957 0.3767 0.8572 0.098 Uiso 1 1 calc GR . . . .
H13E H 1.1531 0.3393 0.8582 0.098 Uiso 1 1 calc GR . . . .
H13F H 1.1851 0.3394 0.8179 0.098 Uiso 1 1 calc GR . . . .
C132 C 1.2274(5) 0.3138(5) 0.8799(5) 0.045(3) Uani 1 1 d . . . . .
H132 H 1.2608 0.3208 0.8712 0.055 Uiso 1 1 calc R . . . .
C133 C 1.2159(7) 0.2643(5) 0.8687(6) 0.067(5) Uani 1 1 d . . . . .
H13G H 1.1824 0.2568 0.8750 0.100 Uiso 1 1 calc GR . . . .
H13H H 1.2417 0.2456 0.8876 0.100 Uiso 1 1 calc GR . . . .
H13I H 1.2163 0.2589 0.8363 0.100 Uiso 1 1 calc GR . . . .
C134 C 1.4892(5) 0.2935(4) 0.9665(5) 0.038(3) Uani 1 1 d . . . . .
C135 C 1.5058(6) 0.2889(5) 1.0143(5) 0.050(3) Uani 1 1 d . . . . .
C136 C 1.5512(6) 0.2637(6) 1.0297(6) 0.061(4) Uani 1 1 d . . . . .
H136 H 1.5630 0.2608 1.0617 0.074 Uiso 1 1 calc R . . . .
C137 C 1.5790(7) 0.2432(6) 1.0002(7) 0.066(4) Uani 1 1 d . . . . .
H137 H 1.6088 0.2264 1.0116 0.080 Uiso 1 1 calc R . . . .
C138 C 1.5614(5) 0.2485(5) 0.9533(6) 0.058(4) Uani 1 1 d . . . . .
H138 H 1.5804 0.2353 0.9329 0.070 Uiso 1 1 calc R . . . .
C139 C 1.5171(5) 0.2721(4) 0.9348(5) 0.042(3) Uani 1 1 d . . . . .
C140 C 1.4832(7) 0.3625(5) 1.0535(6) 0.069(4) Uani 1 1 d . . . . .
H14D H 1.4656 0.3781 1.0260 0.104 Uiso 1 1 calc GR . . . .
H14E H 1.5196 0.3691 1.0581 0.104 Uiso 1 1 calc GR . . . .
H14F H 1.4698 0.3728 1.0801 0.104 Uiso 1 1 calc GR . . . .
C141 C 1.4745(6) 0.3100(5) 1.0473(5) 0.057(4) Uani 1 1 d . . . . .
H141 H 1.4379 0.3054 1.0335 0.069 Uiso 1 1 calc R . . . .
C142 C 1.4841(7) 0.2871(6) 1.0959(5) 0.072(5) Uani 1 1 d . . . . .
H14G H 1.5185 0.2941 1.1121 0.107 Uiso 1 1 calc GR . . . .
H14H H 1.4803 0.2545 1.0922 0.107 Uiso 1 1 calc GR . . . .
H14I H 1.4593 0.2983 1.1135 0.107 Uiso 1 1 calc GR . . . .
C143 C 1.5421(6) 0.2947(5) 0.8577(6) 0.063(4) Uani 1 1 d . . . . .
H14J H 1.5713 0.2744 0.8616 0.095 Uiso 1 1 calc GR . . . .
H14K H 1.5529 0.3240 0.8711 0.095 Uiso 1 1 calc GR . . . .
H14L H 1.5280 0.2983 0.8250 0.095 Uiso 1 1 calc GR . . . .
C144 C 1.5005(6) 0.2747(5) 0.8824(5) 0.051(3) Uani 1 1 d . . . . .
H144 H 1.4696 0.2941 0.8753 0.061 Uiso 1 1 calc R . . . .
C145 C 1.4865(7) 0.2267(5) 0.8616(7) 0.069(5) Uani 1 1 d . . . . .
H14M H 1.4635 0.2118 0.8787 0.103 Uiso 1 1 calc GR . . . .
H14N H 1.5175 0.2088 0.8635 0.103 Uiso 1 1 calc GR . . . .
H14O H 1.4698 0.2296 0.8294 0.103 Uiso 1 1 calc GR . . . .
C146 C 1.3493(5) 0.2495(4) 0.8151(4) 0.036(3) Uani 1 1 d . . . . .
C147 C 1.4057(6) 0.3510(5) 0.7960(4) 0.048(3) Uani 1 1 d . . . . .
H14P H 1.4308 0.3278 0.7935 0.071 Uiso 1 1 calc GR . . . .
H14Q H 1.4152 0.3665 0.8254 0.071 Uiso 1 1 calc GR . . . .
H14R H 1.4045 0.3726 0.7710 0.071 Uiso 1 1 calc GR . . . .
C148 C 1.3522(5) 0.3289(4) 0.7929(5) 0.038(3) Uani 1 1 d . . . . .
H148 H 1.3417 0.3154 0.7617 0.046 Uiso 1 1 calc R . . . .
C149 C 1.3130(5) 0.3663(4) 0.7992(5) 0.050(3) Uani 1 1 d . . . . .
H14S H 1.3219 0.3788 0.8302 0.075 Uiso 1 1 calc GR . . . .
H14T H 1.2789 0.3532 0.7948 0.075 Uiso 1 1 calc GR . . . .
H14U H 1.3136 0.3901 0.7767 0.075 Uiso 1 1 calc GR . . . .
C150 C 1.3851(6) 0.1429(6) 0.8443(8) 0.115(8) Uani 1 1 d . . . . .
H15D H 1.3994 0.1408 0.8771 0.173 Uiso 1 1 calc GR . . . .
H15E H 1.4100 0.1567 0.8284 0.173 Uiso 1 1 calc GR . . . .
H15F H 1.3767 0.1127 0.8320 0.173 Uiso 1 1 calc GR . . . .
C151 C 1.3372(5) 0.1714(4) 0.8373(4) 0.042(3) Uani 1 1 d . . . . .
H151 H 1.3208 0.1702 0.8042 0.050 Uiso 1 1 calc R . . . .
C152 C 1.2999(7) 0.1529(5) 0.8653(6) 0.081(6) Uani 1 1 d . . . . .
H15G H 1.2689 0.1711 0.8599 0.122 Uiso 1 1 calc GR . . . .
H15H H 1.3153 0.1539 0.8979 0.122 Uiso 1 1 calc GR . . . .
H15I H 1.2914 0.1218 0.8563 0.122 Uiso 1 1 calc GR . . . .
C153 C 1.2628(4) 0.2421(4) 0.7076(4) 0.043(3) Uani 1 1 d . . . . .
C154 C 1.2308(5) 0.2672(4) 0.7306(5) 0.052(3) Uani 1 1 d . . . . .
H154 H 1.2446 0.2806 0.7592 0.063 Uiso 1 1 calc R . . . .
C155 C 1.1789(5) 0.2729(5) 0.7122(5) 0.061(4) Uani 1 1 d . . . . .
H155 H 1.1583 0.2904 0.7282 0.073 Uiso 1 1 calc R . . . .
C156 C 1.1575(5) 0.2531(5) 0.6704(5) 0.060(4) Uani 1 1 d . . . . .
H156 H 1.1223 0.2563 0.6583 0.072 Uiso 1 1 calc R . . . .
C157 C 1.1895(7) 0.2280(5) 0.6463(6) 0.060(4) Uani 1 1 d . . . . .
H157 H 1.1755 0.2142 0.6179 0.071 Uiso 1 1 calc R . . . .
C158 C 1.2410(6) 0.2236(4) 0.6643(5) 0.052(3) Uani 1 1 d . . . . .
H158 H 1.2621 0.2079 0.6473 0.062 Uiso 1 1 calc R . . . .
C159 C 1.3988(5) 0.2672(4) 0.7105(4) 0.038(3) Uani 1 1 d . . . . .
C160 C 1.3814(5) 0.3015(4) 0.6771(5) 0.050(3) Uani 1 1 d . . . . .
H160 H 1.3460 0.3052 0.6664 0.059 Uiso 1 1 calc R . . . .
C161 C 1.4157(6) 0.3297(5) 0.6599(6) 0.062(4) Uani 1 1 d . . . . .
H161 H 1.4036 0.3531 0.6390 0.074 Uiso 1 1 calc R . . . .
C162 C 1.4673(6) 0.3226(5) 0.6742(6) 0.062(4) Uani 1 1 d . . . . .
H162 H 1.4906 0.3413 0.6625 0.074 Uiso 1 1 calc R . . . .
C163 C 1.4861(5) 0.2887(5) 0.7055(5) 0.061(4) Uani 1 1 d . . . . .
H163 H 1.5216 0.2840 0.7147 0.074 Uiso 1 1 calc R . . . .
C164 C 1.4500(5) 0.2610(5) 0.7233(4) 0.053(3) Uani 1 1 d . . . . .
H164 H 1.4623 0.2380 0.7446 0.064 Uiso 1 1 calc R . . . .
C165 C 1.3577(5) 0.1593(4) 0.7244(5) 0.049(3) Uani 1 1 d . . . . .
C166 C 1.3186(6) 0.1266(5) 0.7191(4) 0.058(3) Uani 1 1 d . . . . .
H166 H 1.2855 0.1356 0.7223 0.070 Uiso 1 1 calc R . . . .
C167 C 1.3270(6) 0.0809(5) 0.7091(5) 0.065(4) Uani 1 1 d . . . . .
H167 H 1.3005 0.0595 0.7073 0.078 Uiso 1 1 calc R . . . .
C168 C 1.3751(8) 0.0682(6) 0.7021(6) 0.074(5) Uani 1 1 d . . . . .
H168 H 1.3812 0.0380 0.6946 0.089 Uiso 1 1 calc R . . . .
C169 C 1.4137(7) 0.0995(6) 0.7060(6) 0.087(6) Uani 1 1 d . . . . .
H169 H 1.4466 0.0905 0.7020 0.105 Uiso 1 1 calc R . . . .
C170 C 1.4046(6) 0.1446(5) 0.7158(5) 0.066(4) Uani 1 1 d . . . . .
H170 H 1.4312 0.1658 0.7167 0.079 Uiso 1 1 calc R . . . .
C171 C 1.3961(6) 0.1957(6) 0.9961(6) 0.068(5) Uani 1 1 d . . . . .
H17D H 1.4304 0.2085 0.9976 0.081 Uiso 1 1 calc R . . . .
H17E H 1.3941 0.1664 0.9801 0.081 Uiso 1 1 calc R . . . .
C172 C 1.3838(7) 0.1904(8) 1.0441(6) 0.095(7) Uani 1 1 d . . . . .
H17F H 1.4017 0.2135 1.0651 0.114 Uiso 1 1 calc R . . . .
H17G H 1.3941 0.1604 1.0568 0.114 Uiso 1 1 calc R . . . .
C173 C 1.3257(6) 0.1964(6) 1.0381(6) 0.057(4) Uani 1 1 d . . . . .
H17H H 1.3088 0.1670 1.0388 0.068 Uiso 1 1 calc R . . . .
H17I H 1.3171 0.2154 1.0629 0.068 Uiso 1 1 calc R . . . .
C174 C 1.3092(6) 0.2191(6) 0.9915(6) 0.064(5) Uani 1 1 d . . . . .
H17J H 1.2855 0.1994 0.9707 0.076 Uiso 1 1 calc R . . . .
H17K H 1.2919 0.2478 0.9950 0.076 Uiso 1 1 calc R . . . .
Sn2 Sn 0.65691(3) 0.51789(3) 0.74909(2) 0.0416(2) Uani 1 1 d . . . . .
Ca2 Ca 0.63660(9) 0.47088(8) 0.58030(9) 0.0314(5) Uani 1 1 d . . . . .
O2 O 0.6454(4) 0.5248(3) 0.5209(3) 0.047(2) Uani 1 1 d . . . . .
N5 N 0.6765(4) 0.4117(4) 0.5452(4) 0.037(2) Uani 1 1 d . . . . .
N6 N 0.5621(4) 0.4346(4) 0.5383(4) 0.039(2) Uani 1 1 d . . . . .
N7 N 0.6456(4) 0.4541(3) 0.6618(4) 0.037(2) Uani 1 1 d . . . . .
N8 N 0.6529(4) 0.5284(3) 0.6417(3) 0.034(2) Uani 1 1 d . . . . .
C59 C 0.6938(5) 0.3314(4) 0.5638(5) 0.049(3) Uani 1 1 d . . . . .
H59A H 0.7263 0.3401 0.5827 0.073 Uiso 1 1 calc GR . . . .
H59B H 0.6995 0.3202 0.5342 0.073 Uiso 1 1 calc GR . . . .
H59C H 0.6781 0.3078 0.5793 0.073 Uiso 1 1 calc GR . . . .
C60 C 0.6588(5) 0.3719(4) 0.5562(5) 0.041(3) Uani 1 1 d . . . . .
C61 C 0.6074(5) 0.3639(5) 0.5626(5) 0.041(3) Uani 1 1 d . . . . .
H61 H 0.600(4) 0.336(3) 0.567(4) 0.03(3) Uiso 1 1 d . . . . .
C62 C 0.5620(5) 0.3904(4) 0.5489(5) 0.044(3) Uani 1 1 d . . . . .
C63 C 0.5128(5) 0.3637(5) 0.5486(5) 0.054(4) Uani 1 1 d . . . . .
H63A H 0.5057 0.3624 0.5797 0.081 Uiso 1 1 calc GR . . . .
H63B H 0.5168 0.3332 0.5375 0.081 Uiso 1 1 calc GR . . . .
H63C H 0.4845 0.3785 0.5284 0.081 Uiso 1 1 calc GR . . . .
C64 C 0.7243(5) 0.4130(4) 0.5279(5) 0.038(3) Uani 1 1 d . . . . .
C65 C 0.7219(6) 0.4064(5) 0.4799(5) 0.046(3) Uani 1 1 d . . . . .
C66 C 0.7673(6) 0.4126(5) 0.4617(5) 0.053(4) Uani 1 1 d . . . . .
H66 H 0.7665 0.4080 0.4300 0.063 Uiso 1 1 calc R . . . .
C67 C 0.8128(6) 0.4252(5) 0.4901(6) 0.060(4) Uani 1 1 d . . . . .
H67 H 0.8425 0.4293 0.4776 0.072 Uiso 1 1 calc R . . . .
C68 C 0.8146(6) 0.4318(5) 0.5371(6) 0.052(4) Uani 1 1 d . . . . .
H68 H 0.8458 0.4400 0.5561 0.062 Uiso 1 1 calc R . . . .
C69 C 0.7710(5) 0.4266(4) 0.5566(5) 0.035(3) Uani 1 1 d . . . . .
C70 C 0.6710(7) 0.3425(6) 0.4332(7) 0.081(6) Uani 1 1 d . . . . .
H70A H 0.6382 0.3349 0.4140 0.122 Uiso 1 1 calc GR . . . .
H70B H 0.6761 0.3242 0.4611 0.122 Uiso 1 1 calc GR . . . .
H70C H 0.6983 0.3364 0.4164 0.122 Uiso 1 1 calc GR . . . .
C71 C 0.6714(6) 0.3936(5) 0.4463(5) 0.050(4) Uani 1 1 d . . . . .
H71 H 0.6424 0.3992 0.4624 0.060 Uiso 1 1 calc R . . . .
C72 C 0.6630(8) 0.4225(7) 0.4020(5) 0.090(6) Uani 1 1 d . . . . .
H72A H 0.6686 0.4542 0.4102 0.135 Uiso 1 1 calc GR . . . .
H72B H 0.6282 0.4184 0.3852 0.135 Uiso 1 1 calc GR . . . .
H72C H 0.6870 0.4132 0.3827 0.135 Uiso 1 1 calc GR . . . .
C73 C 0.8146(6) 0.4015(6) 0.6373(5) 0.061(4) Uani 1 1 d . . . . .
H73A H 0.8045 0.3703 0.6304 0.091 Uiso 1 1 calc GR . . . .
H73B H 0.8164 0.4073 0.6700 0.091 Uiso 1 1 calc GR . . . .
H73C H 0.8479 0.4069 0.6294 0.091 Uiso 1 1 calc GR . . . .
C74 C 0.7746(5) 0.4336(5) 0.6086(5) 0.046(3) Uani 1 1 d . . . . .
H74 H 0.7407 0.4262 0.6160 0.055 Uiso 1 1 calc R . . . .
C75 C 0.7858(7) 0.4834(5) 0.6215(6) 0.066(5) Uani 1 1 d . . . . .
H75A H 0.7855 0.4878 0.6541 0.099 Uiso 1 1 calc GR . . . .
H75B H 0.7598 0.5025 0.6032 0.099 Uiso 1 1 calc GR . . . .
H75C H 0.8193 0.4916 0.6153 0.099 Uiso 1 1 calc GR . . . .
C76 C 0.5135(5) 0.4561(5) 0.5209(5) 0.047(3) Uani 1 1 d . . . . .
C77 C 0.4985(5) 0.4618(5) 0.4719(6) 0.050(4) Uani 1 1 d . . . . .
C78 C 0.4510(6) 0.4838(5) 0.4533(6) 0.059(4) Uani 1 1 d . . . . .
H78 H 0.4404 0.4869 0.4212 0.071 Uiso 1 1 calc R . . . .
C79 C 0.4210(6) 0.5004(6) 0.4832(7) 0.071(5) Uani 1 1 d . . . . .
H79 H 0.3900 0.5150 0.4707 0.085 Uiso 1 1 calc R . . . .
C80 C 0.4349(6) 0.4963(5) 0.5303(6) 0.060(4) Uani 1 1 d . . . . .
H80 H 0.4137 0.5082 0.5496 0.072 Uiso 1 1 calc R . . . .
C81 C 0.4822(5) 0.4737(5) 0.5499(6) 0.049(4) Uani 1 1 d . . . . .
C82 C 0.5247(7) 0.3939(6) 0.4268(7) 0.088(6) Uani 1 1 d . . . . .
H82A H 0.5318 0.3765 0.4553 0.132 Uiso 1 1 calc GR . . . .
H82B H 0.5478 0.3844 0.4068 0.132 Uiso 1 1 calc GR . . . .
H82C H 0.4895 0.3887 0.4114 0.132 Uiso 1 1 calc GR . . . .
C83 C 0.5327(6) 0.4450(5) 0.4381(5) 0.054(4) Uani 1 1 d . . . . .
H83 H 0.5689 0.4492 0.4536 0.065 Uiso 1 1 calc R . . . .
C84 C 0.5248(7) 0.4719(7) 0.3913(6) 0.087(6) Uani 1 1 d . . . . .
H84A H 0.4903 0.4669 0.3742 0.130 Uiso 1 1 calc GR . . . .
H84B H 0.5493 0.4615 0.3730 0.130 Uiso 1 1 calc GR . . . .
H84C H 0.5300 0.5040 0.3976 0.130 Uiso 1 1 calc GR . . . .
C85 C 0.4557(6) 0.4518(5) 0.6258(6) 0.062(4) Uani 1 1 d . . . . .
H85A H 0.4684 0.4479 0.6586 0.093 Uiso 1 1 calc GR . . . .
H85B H 0.4452 0.4227 0.6119 0.093 Uiso 1 1 calc GR . . . .
H85C H 0.4266 0.4723 0.6211 0.093 Uiso 1 1 calc GR . . . .
C86 C 0.4991(5) 0.4721(5) 0.6027(6) 0.051(4) Uani 1 1 d . . . . .
H86 H 0.5293 0.4519 0.6100 0.061 Uiso 1 1 calc R . . . .
C87 C 0.5146(7) 0.5182(5) 0.6236(6) 0.065(4) Uani 1 1 d . . . . .
H87A H 0.5420 0.5306 0.6096 0.098 Uiso 1 1 calc GR . . . .
H87B H 0.5265 0.5151 0.6567 0.098 Uiso 1 1 calc GR . . . .
H87C H 0.4853 0.5384 0.6178 0.098 Uiso 1 1 calc GR . . . .
C88 C 0.6516(5) 0.4980(4) 0.6736(4) 0.036(3) Uani 1 1 d . . . . .
C89 C 0.5936(6) 0.3947(5) 0.6908(5) 0.056(4) Uani 1 1 d . . . . .
H89A H 0.5689 0.4172 0.6967 0.084 Uiso 1 1 calc GR . . . .
H89B H 0.5951 0.3702 0.7129 0.084 Uiso 1 1 calc GR . . . .
H89C H 0.5833 0.3829 0.6597 0.084 Uiso 1 1 calc GR . . . .
C90 C 0.6471(6) 0.4170(4) 0.6959(4) 0.043(3) Uani 1 1 d . . . . .
H90 H 0.6569 0.4297 0.7274 0.052 Uiso 1 1 calc R . . . .
C91 C 0.6868(5) 0.3806(4) 0.6887(5) 0.051(3) Uani 1 1 d . . . . .
H91A H 0.6792 0.3699 0.6570 0.077 Uiso 1 1 calc GR . . . .
H91B H 0.6852 0.3554 0.7095 0.077 Uiso 1 1 calc GR . . . .
H91C H 0.7209 0.3936 0.6951 0.077 Uiso 1 1 calc GR . . . .
C92 C 0.6155(5) 0.6047(4) 0.6480(5) 0.058(3) Uani 1 1 d . . . . .
H92A H 0.5996 0.6060 0.6155 0.087 Uiso 1 1 calc GR . . . .
H92B H 0.6242 0.6351 0.6593 0.087 Uiso 1 1 calc GR . . . .
H92C H 0.5918 0.5912 0.6654 0.087 Uiso 1 1 calc GR . . . .
C93 C 0.6638(5) 0.5762(4) 0.6536(5) 0.044(3) Uani 1 1 d . . . . .
H93 H 0.6811 0.5777 0.6865 0.053 Uiso 1 1 calc R . . . .
C94 C 0.7009(6) 0.5947(4) 0.6239(5) 0.056(4) Uani 1 1 d . . . . .
H94A H 0.7307 0.5750 0.6271 0.084 Uiso 1 1 calc GR . . . .
H94B H 0.7117 0.6250 0.6342 0.084 Uiso 1 1 calc GR . . . .
H94C H 0.6838 0.5956 0.5918 0.084 Uiso 1 1 calc GR . . . .
C95 C 0.7361(5) 0.5047(4) 0.7842(4) 0.044(3) Uani 1 1 d . . . . .
C96 C 0.7691(5) 0.4799(5) 0.7605(5) 0.057(3) Uani 1 1 d . . . . .
H96 H 0.7558 0.4669 0.7316 0.069 Uiso 1 1 calc R . . . .
C97 C 0.8209(6) 0.4747(5) 0.7795(5) 0.068(4) Uani 1 1 d . . . . .
H97 H 0.8427 0.4587 0.7635 0.081 Uiso 1 1 calc R . . . .
C98 C 0.8403(6) 0.4938(5) 0.8233(5) 0.068(4) Uani 1 1 d . . . . .
H98 H 0.8752 0.4901 0.8365 0.082 Uiso 1 1 calc R . . . .
C99 C 0.8095(7) 0.5175(5) 0.8469(6) 0.066(5) Uani 1 1 d . . . . .
H99 H 0.8232 0.5302 0.8759 0.079 Uiso 1 1 calc R . . . .
C100 C 0.7570(6) 0.5231(4) 0.8278(5) 0.057(3) Uani 1 1 d . . . . .
H100 H 0.7358 0.5392 0.8443 0.068 Uiso 1 1 calc R . . . .
C101 C 0.6017(5) 0.4792(4) 0.7791(5) 0.045(3) Uani 1 1 d . . . . .
C102 C 0.6161(5) 0.4469(4) 0.8148(5) 0.051(3) Uani 1 1 d . . . . .
H102 H 0.6508 0.4431 0.8283 0.061 Uiso 1 1 calc R . . . .
C103 C 0.5792(6) 0.4212(5) 0.8297(5) 0.060(4) Uani 1 1 d . . . . .
H103 H 0.5896 0.3995 0.8530 0.072 Uiso 1 1 calc R . . . .
C104 C 0.5275(6) 0.4259(5) 0.8119(5) 0.062(4) Uani 1 1 d . . . . .
H104 H 0.5031 0.4080 0.8230 0.074 Uiso 1 1 calc R . . . .
C105 C 0.5125(5) 0.4576(5) 0.7774(5) 0.062(4) Uani 1 1 d . . . . .
H105 H 0.4775 0.4609 0.7645 0.075 Uiso 1 1 calc R . . . .
C106 C 0.5490(5) 0.4850(5) 0.7612(5) 0.057(3) Uani 1 1 d . . . . .
H106 H 0.5381 0.5072 0.7386 0.068 Uiso 1 1 calc R . . . .
C107 C 0.6420(5) 0.5860(4) 0.7666(4) 0.044(3) Uani 1 1 d . . . . .
C108 C 0.6790(7) 0.6205(4) 0.7713(5) 0.071(4) Uani 1 1 d . . . . .
H108 H 0.7121 0.6128 0.7668 0.086 Uiso 1 1 calc R . . . .
C109 C 0.6699(9) 0.6662(5) 0.7823(6) 0.088(6) Uani 1 1 d . . . . .
H109 H 0.6956 0.6884 0.7839 0.106 Uiso 1 1 calc R . . . .
C110 C 0.6218(9) 0.6769(7) 0.7907(6) 0.080(6) Uani 1 1 d . . . . .
H110 H 0.6150 0.7068 0.7989 0.096 Uiso 1 1 calc R . . . .
C111 C 0.5838(7) 0.6448(6) 0.7873(6) 0.084(5) Uani 1 1 d . . . . .
H111 H 0.5509 0.6529 0.7918 0.101 Uiso 1 1 calc R . . . .
C112 C 0.5945(6) 0.5999(5) 0.7771(5) 0.066(4) Uani 1 1 d . . . . .
H112 H 0.5689 0.5779 0.7773 0.079 Uiso 1 1 calc R . . . .
C113 C 0.6066(6) 0.5571(6) 0.5036(6) 0.072(5) Uani 1 1 d . . . . .
H11A H 0.6076 0.5824 0.5254 0.087 Uiso 1 1 calc R . . . .
H11B H 0.5727 0.5430 0.4993 0.087 Uiso 1 1 calc R . . . .
C114 C 0.6172(7) 0.5736(8) 0.4587(7) 0.098(7) Uani 1 1 d . . . . .
H11C H 0.6131 0.6066 0.4564 0.118 Uiso 1 1 calc R . . . .
H11D H 0.5937 0.5595 0.4330 0.118 Uiso 1 1 calc R . . . .
C115 C 0.6713(7) 0.5606(6) 0.4577(6) 0.074(5) Uani 1 1 d . . . . .
H11E H 0.6933 0.5874 0.4600 0.088 Uiso 1 1 calc R . . . .
H11F H 0.6734 0.5445 0.4290 0.088 Uiso 1 1 calc R . . . .
C116 C 0.6868(7) 0.5303(6) 0.4987(6) 0.079(6) Uani 1 1 d . . . . .
H11G H 0.6976 0.5008 0.4886 0.095 Uiso 1 1 calc R . . . .
H11H H 0.7158 0.5437 0.5200 0.095 Uiso 1 1 calc R . . . .
Sn4 Sn 0.64127(3) 0.03382(3) 0.74227(3) 0.0497(2) Uani 1 1 d . . . . .
Ca4 Ca 0.63407(9) -0.02519(8) 0.58011(8) 0.0309(5) Uani 1 1 d . . . . .
O4 O 0.6420(4) 0.0198(3) 0.5126(3) 0.050(2) Uani 1 1 d . . . . .
N13 N 0.5587(4) -0.0666(4) 0.5495(4) 0.038(2) Uani 1 1 d . . . . .
N14 N 0.6718(4) -0.0896(3) 0.5514(4) 0.035(2) Uani 1 1 d . . . . .
N15 N 0.6472(5) -0.0359(4) 0.6626(3) 0.039(2) Uani 1 1 d . . . . .
N16 N 0.6487(4) 0.0367(3) 0.6359(4) 0.038(2) Uani 1 1 d . . . . .
C03J C 0.6726(7) 0.0523(6) 0.4496(6) 0.067(5) Uani 1 1 d . . . . .
H03A H 0.6913 0.0804 0.4466 0.080 Uiso 1 1 calc R . . . .
H03B H 0.6794 0.0306 0.4262 0.080 Uiso 1 1 calc R . . . .
C05A C 0.6879(6) 0.0325(5) 0.4982(6) 0.054(4) Uani 1 1 d . . . . .
H05A H 0.7101 0.0060 0.4978 0.065 Uiso 1 1 calc R . . . .
H05B H 0.7064 0.0551 0.5194 0.065 Uiso 1 1 calc R . . . .
C06A C 0.6172(7) 0.0609(8) 0.4449(8) 0.117(9) Uani 1 1 d . . . . .
H06A H 0.6106 0.0935 0.4425 0.140 Uiso 1 1 calc R . . . .
H06B H 0.5987 0.0464 0.4167 0.140 Uiso 1 1 calc R . . . .
C020 C 0.5999(6) 0.0433(6) 0.4837(6) 0.066(4) Uani 1 1 d . . . . .
H02A H 0.5713 0.0224 0.4737 0.079 Uiso 1 1 calc R . . . .
H02B H 0.5878 0.0681 0.5012 0.079 Uiso 1 1 calc R . . . .
C175 C 0.5110(5) -0.1362(5) 0.5670(5) 0.046(3) Uani 1 1 d . . . . .
H17L H 0.4812 -0.1196 0.5514 0.069 Uiso 1 1 calc GR . . . .
H17M H 0.5094 -0.1396 0.5994 0.069 Uiso 1 1 calc GR . . . .
H17N H 0.5117 -0.1659 0.5530 0.069 Uiso 1 1 calc GR . . . .
C176 C 0.5604(5) -0.1097(5) 0.5624(4) 0.040(3) Uani 1 1 d . . . . .
C177 C 0.6054(5) -0.1366(4) 0.5740(4) 0.036(3) Uani 1 1 d . . . . .
H177 H 0.601(5) -0.159(4) 0.584(4) 0.04(4) Uiso 1 1 d . . . . .
C178 C 0.6556(5) -0.1293(4) 0.5651(4) 0.037(3) Uani 1 1 d . . . . .
C179 C 0.6921(5) -0.1696(4) 0.5720(5) 0.044(3) Uani 1 1 d . . . . .
H17O H 0.6801 -0.1917 0.5919 0.067 Uiso 1 1 calc GR . . . .
H17P H 0.7262 -0.1594 0.5862 0.067 Uiso 1 1 calc GR . . . .
H17Q H 0.6932 -0.1833 0.5423 0.067 Uiso 1 1 calc GR . . . .
C180 C 0.5105(5) -0.0439(4) 0.5333(5) 0.041(3) Uani 1 1 d . . . . .
C181 C 0.4825(5) -0.0227(5) 0.5627(5) 0.046(3) Uani 1 1 d . . . . .
C182 C 0.4370(6) 0.0019(5) 0.5436(6) 0.057(4) Uani 1 1 d . . . . .
H182 H 0.4183 0.0171 0.5631 0.068 Uiso 1 1 calc R . . . .
C183 C 0.4205(6) 0.0029(6) 0.4956(7) 0.067(5) Uani 1 1 d . . . . .
H183 H 0.3905 0.0189 0.4831 0.081 Uiso 1 1 calc R . . . .
C184 C 0.4467(6) -0.0185(6) 0.4668(6) 0.061(4) Uani 1 1 d . . . . .
H184 H 0.4341 -0.0175 0.4348 0.073 Uiso 1 1 calc R . . . .
C185 C 0.4923(5) -0.0423(5) 0.4834(5) 0.045(3) Uani 1 1 d . . . . .
C186 C 0.5133(6) 0.0259(5) 0.6339(5) 0.058(4) Uani 1 1 d . . . . .
H18A H 0.4827 0.0445 0.6262 0.087 Uiso 1 1 calc GR . . . .
H18B H 0.5403 0.0386 0.6197 0.087 Uiso 1 1 calc GR . . . .
H18C H 0.5245 0.0252 0.6672 0.087 Uiso 1 1 calc GR . . . .
C187 C 0.5012(5) -0.0224(5) 0.6159(5) 0.045(3) Uani 1 1 d . . . . .
H187 H 0.5332 -0.0404 0.6231 0.054 Uiso 1 1 calc R . . . .
C188 C 0.4607(6) -0.0452(5) 0.6400(6) 0.061(4) Uani 1 1 d . . . . .
H18D H 0.4295 -0.0272 0.6347 0.092 Uiso 1 1 calc GR . . . .
H18E H 0.4740 -0.0473 0.6729 0.092 Uiso 1 1 calc GR . . . .
H18F H 0.4532 -0.0754 0.6274 0.092 Uiso 1 1 calc GR . . . .
C189 C 0.5094(7) -0.0455(7) 0.4008(5) 0.080(5) Uani 1 1 d . . . . .
H18G H 0.4745 -0.0530 0.3862 0.119 Uiso 1 1 calc GR . . . .
H18H H 0.5331 -0.0577 0.3826 0.119 Uiso 1 1 calc GR . . . .
H18I H 0.5132 -0.0129 0.4029 0.119 Uiso 1 1 calc GR . . . .
C190 C 0.5214(6) -0.0664(6) 0.4504(5) 0.064(4) Uani 1 1 d . . . . .
H190 H 0.5584 -0.0618 0.4625 0.077 Uiso 1 1 calc R . . . .
C191 C 0.5121(7) -0.1176(6) 0.4475(5) 0.082(5) Uani 1 1 d . . . . .
H19A H 0.4756 -0.1236 0.4434 0.122 Uiso 1 1 calc GR . . . .
H19B H 0.5296 -0.1318 0.4758 0.122 Uiso 1 1 calc GR . . . .
H19C H 0.5252 -0.1298 0.4214 0.122 Uiso 1 1 calc GR . . . .
C192 C 0.7183(5) -0.0872(4) 0.5319(4) 0.035(3) Uani 1 1 d . . . . .
C193 C 0.7640(5) -0.0687(4) 0.5587(5) 0.039(3) Uani 1 1 d . . . . .
C194 C 0.8059(5) -0.0600(4) 0.5376(6) 0.048(3) Uani 1 1 d . . . . .
H194 H 0.8359 -0.0474 0.5550 0.058 Uiso 1 1 calc R . . . .
C195 C 0.8035(6) -0.0699(5) 0.4906(6) 0.059(4) Uani 1 1 d . . . . .
H195 H 0.8318 -0.0640 0.4766 0.071 Uiso 1 1 calc R . . . .
C196 C 0.7589(6) -0.0886(5) 0.4648(5) 0.052(4) Uani 1 1 d . . . . .
H196 H 0.7576 -0.0953 0.4334 0.062 Uiso 1 1 calc R . . . .
C197 C 0.7156(6) -0.0977(5) 0.4849(5) 0.047(3) Uani 1 1 d . . . . .
C198 C 0.7786(7) -0.0085(6) 0.6219(6) 0.066(4) Uani 1 1 d . . . . .
H19D H 0.7522 0.0098 0.6032 0.098 Uiso 1 1 calc GR . . . .
H19E H 0.8119 -0.0001 0.6154 0.098 Uiso 1 1 calc GR . . . .
H19F H 0.7783 -0.0034 0.6544 0.098 Uiso 1 1 calc GR . . . .
C199 C 0.7680(5) -0.0602(4) 0.6100(5) 0.044(3) Uani 1 1 d . . . . .
H199 H 0.7345 -0.0680 0.6181 0.053 Uiso 1 1 calc R . . . .
C200 C 0.8091(6) -0.0896(6) 0.6399(5) 0.059(4) Uani 1 1 d . . . . .
H20A H 0.8415 -0.0858 0.6297 0.089 Uiso 1 1 calc GR . . . .
H20B H 0.7989 -0.1211 0.6369 0.089 Uiso 1 1 calc GR . . . .
H20C H 0.8130 -0.0804 0.6720 0.089 Uiso 1 1 calc GR . . . .
C201 C 0.6461(6) -0.0854(6) 0.4129(6) 0.066(4) Uani 1 1 d . . . . .
H20D H 0.6721 -0.0820 0.3940 0.099 Uiso 1 1 calc GR . . . .
H20E H 0.6383 -0.0560 0.4246 0.099 Uiso 1 1 calc GR . . . .
H20F H 0.6153 -0.0983 0.3945 0.099 Uiso 1 1 calc GR . . . .
C202 C 0.6663(5) -0.1172(5) 0.4539(5) 0.044(3) Uani 1 1 d . . . . .
H202 H 0.6394 -0.1195 0.4730 0.053 Uiso 1 1 calc R . . . .
C203 C 0.6763(7) -0.1648(6) 0.4369(6) 0.073(5) Uani 1 1 d . . . . .
H20G H 0.6899 -0.1838 0.4632 0.109 Uiso 1 1 calc GR . . . .
H20H H 0.7008 -0.1631 0.4164 0.109 Uiso 1 1 calc GR . . . .
H20I H 0.6444 -0.1776 0.4204 0.109 Uiso 1 1 calc GR . . . .
C204 C 0.6487(5) 0.0083(5) 0.6712(4) 0.037(3) Uani 1 1 d . . . . .
C205 C 0.6953(5) -0.1000(4) 0.7016(5) 0.057(4) Uani 1 1 d . . . . .
H20J H 0.6906 -0.1171 0.6730 0.085 Uiso 1 1 calc GR . . . .
H20K H 0.6983 -0.1208 0.7275 0.085 Uiso 1 1 calc GR . . . .
H20L H 0.7263 -0.0820 0.7047 0.085 Uiso 1 1 calc GR . . . .
C206 C 0.6492(5) -0.0688(4) 0.7011(4) 0.041(3) Uani 1 1 d . . . . .
H206 H 0.6542 -0.0519 0.7307 0.050 Uiso 1 1 calc R . . . .
C207 C 0.5997(6) -0.0964(5) 0.6962(5) 0.052(4) Uani 1 1 d . . . . .
H20M H 0.5933 -0.1116 0.6664 0.078 Uiso 1 1 calc GR . . . .
H20N H 0.5713 -0.0764 0.6983 0.078 Uiso 1 1 calc GR . . . .
H20O H 0.6031 -0.1188 0.7207 0.078 Uiso 1 1 calc GR . . . .
C208 C 0.7099(7) 0.1005(5) 0.6580(6) 0.089(6) Uani 1 1 d . . . . .
H20P H 0.7224 0.0887 0.6888 0.134 Uiso 1 1 calc GR . . . .
H20Q H 0.7118 0.1333 0.6585 0.134 Uiso 1 1 calc GR . . . .
H20R H 0.7308 0.0887 0.6370 0.134 Uiso 1 1 calc GR . . . .
C209 C 0.6552(6) 0.0860(4) 0.6419(5) 0.050(3) Uani 1 1 d . . . . .
H209 H 0.6356 0.0956 0.6658 0.060 Uiso 1 1 calc R . . . .
C210 C 0.6321(5) 0.1100(4) 0.5971(6) 0.068(4) Uani 1 1 d . . . . .
H21A H 0.5958 0.1028 0.5889 0.103 Uiso 1 1 calc GR . . . .
H21B H 0.6493 0.1000 0.5727 0.103 Uiso 1 1 calc GR . . . .
H21C H 0.6363 0.1425 0.6013 0.103 Uiso 1 1 calc GR . . . .
C211 C 0.7150(6) 0.0239(4) 0.7850(4) 0.050(3) Uani 1 1 d . . . . .
C212 C 0.7608(7) 0.0229(6) 0.7671(6) 0.082(5) Uani 1 1 d . . . . .
H212 H 0.7591 0.0249 0.7350 0.098 Uiso 1 1 calc R . . . .
C213 C 0.8083(7) 0.0190(7) 0.7962(7) 0.100(7) Uani 1 1 d . . . . .
H213 H 0.8380 0.0185 0.7832 0.120 Uiso 1 1 calc R . . . .
C214 C 0.8130(8) 0.0160(6) 0.8426(7) 0.082(7) Uani 1 1 d . . . . .
H214 H 0.8455 0.0132 0.8616 0.098 Uiso 1 1 calc R . . . .
C215 C 0.7701(8) 0.0171(5) 0.8612(6) 0.076(5) Uani 1 1 d . . . . .
H215 H 0.7730 0.0144 0.8934 0.091 Uiso 1 1 calc R . . . .
C216 C 0.7221(7) 0.0221(4) 0.8336(5) 0.061(4) Uani 1 1 d . . . . .
H216 H 0.6933 0.0244 0.8478 0.073 Uiso 1 1 calc R . . . .
C217 C 0.6194(5) 0.1039(4) 0.7507(5) 0.047(3) Uani 1 1 d . . . . .
C218 C 0.6465(6) 0.1309(4) 0.7864(5) 0.062(4) Uani 1 1 d . . . . .
H218 H 0.6763 0.1193 0.8051 0.074 Uiso 1 1 calc R . . . .
C219 C 0.6309(9) 0.1735(5) 0.7944(6) 0.077(6) Uani 1 1 d . . . . .
H219 H 0.6499 0.1899 0.8191 0.093 Uiso 1 1 calc R . . . .
C220 C 0.5890(6) 0.1934(5) 0.7685(5) 0.066(4) Uani 1 1 d . . . . .
H220 H 0.5795 0.2230 0.7752 0.079 Uiso 1 1 calc R . . . .
C221 C 0.5600(5) 0.1693(5) 0.7316(5) 0.061(4) Uani 1 1 d . . . . .
H221 H 0.5309 0.1824 0.7132 0.074 Uiso 1 1 calc R . . . .
C222 C 0.5754(5) 0.1257(5) 0.7229(5) 0.062(4) Uani 1 1 d . . . . .
H222 H 0.5563 0.1097 0.6979 0.074 Uiso 1 1 calc R . . . .
C223 C 0.5848(6) -0.0014(6) 0.7740(6) 0.067(4) Uani 1 1 d . . . . .
C224 C 0.5343(6) 0.0174(6) 0.7699(5) 0.069(4) Uani 1 1 d . . . . .
H224 H 0.5274 0.0463 0.7567 0.082 Uiso 1 1 calc R . . . .
C225 C 0.4954(7) -0.0062(7) 0.7850(6) 0.095(7) Uani 1 1 d . . . . .
H225 H 0.4617 0.0050 0.7796 0.114 Uiso 1 1 calc R . . . .
C226 C 0.5079(9) -0.0484(8) 0.8094(6) 0.104(9) Uani 1 1 d . . . . .
H226 H 0.4823 -0.0642 0.8211 0.125 Uiso 1 1 calc R . . . .
C227 C 0.5563(10) -0.0655(7) 0.8155(7) 0.102(9) Uani 1 1 d . . . . .
H227 H 0.5640 -0.0931 0.8313 0.122 Uiso 1 1 calc R . . . .
C228 C 0.5949(7) -0.0423(6) 0.7985(5) 0.074(5) Uani 1 1 d . . . . .
H228 H 0.6282 -0.0544 0.8036 0.089 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C30 2.214(12) . ?
Sn1 C37 2.165(10) . ?
Sn1 C43 2.167(13) . ?
Sn1 C49 2.094(13) . ?
Ca1 O1 2.377(10) . ?
Ca1 N1 2.382(10) . ?
Ca1 N2 2.341(10) . ?
Ca1 N3 2.373(11) . ?
Ca1 N4 2.377(11) . ?
O1 C55 1.452(17) . ?
O1 C58 1.452(15) . ?
N1 C2 1.328(15) . ?
N1 C6 1.428(15) . ?
N2 C4 1.344(14) . ?
N2 C18 1.412(15) . ?
N3 C30 1.380(17) . ?
N3 C32 1.468(16) . ?
N4 C30 1.311(16) . ?
N4 C35 1.460(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.502(17) . ?
C2 C3 1.408(17) . ?
C3 H3 1.12(9) . ?
C3 C4 1.397(17) . ?
C4 C5 1.533(16) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.414(19) . ?
C6 C11 1.421(18) . ?
C7 C8 1.38(2) . ?
C7 C13 1.49(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.37(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.38(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(19) . ?
C11 C16 1.50(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.52(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.54(2) . ?
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 1.53(2) . ?
C16 H16 0.9800 . ?
C16 C17 1.549(19) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.430(19) . ?
C18 C23 1.399(18) . ?
C19 C20 1.391(19) . ?
C19 C25 1.51(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.37(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.39(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.419(18) . ?
C23 C28 1.503(19) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.52(2) . ?
C25 H25 0.9800 . ?
C25 C26 1.51(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.53(2) . ?
C28 H28 0.9800 . ?
C28 C29 1.528(19) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.531(19) . ?
C32 H32 0.9800 . ?
C32 C33 1.50(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.519(18) . ?
C35 H35 0.9800 . ?
C35 C36 1.530(19) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.420(18) . ?
C37 C42 1.391(17) . ?
C38 H38 0.9300 . ?
C38 C39 1.39(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.41(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.34(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.37(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.38(2) . ?
C43 C48 1.39(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.41(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.36(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.37(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.43(2) . ?
C48 H48 0.9300 . ?
C49 C50 1.377(18) . ?
C49 C54 1.42(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.36(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.37(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.36(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.40(2) . ?
C54 H54 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.471(19) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.54(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.50(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
Sn3 C146 2.222(12) . ?
Sn3 C153 2.180(10) . ?
Sn3 C159 2.165(10) . ?
Sn3 C165 2.137(13) . ?
Ca3 O3 2.387(9) . ?
Ca3 N9 2.343(9) . ?
Ca3 N10 2.394(10) . ?
Ca3 N11 2.403(11) . ?
Ca3 N12 2.383(11) . ?
O3 C171 1.466(17) . ?
O3 C174 1.454(17) . ?
N9 C118 1.331(14) . ?
N9 C122 1.415(15) . ?
N10 C120 1.318(14) . ?
N10 C134 1.434(15) . ?
N11 C146 1.324(16) . ?
N11 C148 1.449(16) . ?
N12 C146 1.360(16) . ?
N12 C151 1.470(15) . ?
C117 H11I 0.9600 . ?
C117 H11J 0.9600 . ?
C117 H11K 0.9600 . ?
C117 C118 1.517(16) . ?
C118 C119 1.418(17) . ?
C119 H119 1.14(9) . ?
C119 C120 1.418(17) . ?
C120 C121 1.505(16) . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
C121 H12F 0.9600 . ?
C122 C123 1.418(18) . ?
C122 C127 1.402(18) . ?
C123 C124 1.376(19) . ?
C123 C129 1.50(2) . ?
C124 H124 0.9300 . ?
C124 C125 1.39(2) . ?
C125 H125 0.9300 . ?
C125 C126 1.36(2) . ?
C126 H126 0.9300 . ?
C126 C127 1.410(18) . ?
C127 C132 1.541(18) . ?
C128 H12G 0.9600 . ?
C128 H12H 0.9600 . ?
C128 H12I 0.9600 . ?
C128 C129 1.52(2) . ?
C129 H129 0.9800 . ?
C129 C130 1.516(19) . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
C131 H13F 0.9600 . ?
C131 C132 1.54(2) . ?
C132 H132 0.9800 . ?
C132 C133 1.500(19) . ?
C133 H13G 0.9600 . ?
C133 H13H 0.9600 . ?
C133 H13I 0.9600 . ?
C134 C135 1.388(19) . ?
C134 C139 1.428(18) . ?
C135 C136 1.40(2) . ?
C135 C141 1.51(2) . ?
C136 H136 0.9300 . ?
C136 C137 1.37(2) . ?
C137 H137 0.9300 . ?
C137 C138 1.36(2) . ?
C138 H138 0.9300 . ?
C138 C139 1.373(18) . ?
C139 C144 1.51(2) . ?
C140 H14D 0.9600 . ?
C140 H14E 0.9600 . ?
C140 H14F 0.9600 . ?
C140 C141 1.56(2) . ?
C141 H141 0.9800 . ?
C141 C142 1.542(19) . ?
C142 H14G 0.9600 . ?
C142 H14H 0.9600 . ?
C142 H14I 0.9600 . ?
C143 H14J 0.9600 . ?
C143 H14K 0.9600 . ?
C143 H14L 0.9600 . ?
C143 C144 1.53(2) . ?
C144 H144 0.9800 . ?
C144 C145 1.55(2) . ?
C145 H14M 0.9600 . ?
C145 H14N 0.9600 . ?
C145 H14O 0.9600 . ?
C147 H14P 0.9600 . ?
C147 H14Q 0.9600 . ?
C147 H14R 0.9600 . ?
C147 C148 1.532(18) . ?
C148 H148 0.9800 . ?
C148 C149 1.536(17) . ?
C149 H14S 0.9600 . ?
C149 H14T 0.9600 . ?
C149 H14U 0.9600 . ?
C150 H15D 0.9600 . ?
C150 H15E 0.9600 . ?
C150 H15F 0.9600 . ?
C150 C151 1.49(2) . ?
C151 H151 0.9800 . ?
C151 C152 1.491(17) . ?
C152 H15G 0.9600 . ?
C152 H15H 0.9600 . ?
C152 H15I 0.9600 . ?
C153 C154 1.381(16) . ?
C153 C158 1.393(17) . ?
C154 H154 0.9300 . ?
C154 C155 1.377(17) . ?
C155 H155 0.9300 . ?
C155 C156 1.368(19) . ?
C156 H156 0.9300 . ?
C156 C157 1.40(2) . ?
C157 H157 0.9300 . ?
C157 C158 1.36(2) . ?
C158 H158 0.9300 . ?
C159 C160 1.411(18) . ?
C159 C164 1.340(18) . ?
C160 H160 0.9300 . ?
C160 C161 1.381(17) . ?
C161 H161 0.9300 . ?
C161 C162 1.36(2) . ?
C162 H162 0.9300 . ?
C162 C163 1.37(2) . ?
C163 H163 0.9300 . ?
C163 C164 1.417(17) . ?
C164 H164 0.9300 . ?
C165 C166 1.390(17) . ?
C165 C170 1.372(18) . ?
C166 H166 0.9300 . ?
C166 C167 1.391(18) . ?
C167 H167 0.9300 . ?
C167 C168 1.37(2) . ?
C168 H168 0.9300 . ?
C168 C169 1.35(2) . ?
C169 H169 0.9300 . ?
C169 C170 1.38(2) . ?
C170 H170 0.9300 . ?
C171 H17D 0.9700 . ?
C171 H17E 0.9700 . ?
C171 C172 1.50(2) . ?
C172 H17F 0.9700 . ?
C172 H17G 0.9700 . ?
C172 C173 1.51(2) . ?
C173 H17H 0.9700 . ?
C173 H17I 0.9700 . ?
C173 C174 1.50(2) . ?
C174 H17J 0.9700 . ?
C174 H17K 0.9700 . ?
Sn2 C88 2.253(11) . ?
Sn2 C95 2.174(12) . ?
Sn2 C101 2.150(12) . ?
Sn2 C107 2.108(11) . ?
Ca2 O2 2.384(9) . ?
Ca2 N5 2.352(11) . ?
Ca2 N6 2.355(11) . ?
Ca2 N7 2.393(10) . ?
Ca2 N8 2.432(10) . ?
Ca2 C61 3.236(13) . ?
O2 C113 1.408(16) . ?
O2 C116 1.378(19) . ?
N5 C60 1.313(16) . ?
N5 C64 1.442(16) . ?
N6 C62 1.328(15) . ?
N6 C76 1.428(17) . ?
N7 C88 1.329(15) . ?
N7 C90 1.465(15) . ?
N8 C88 1.292(15) . ?
N8 C93 1.453(14) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C60 1.488(18) . ?
C60 C61 1.418(19) . ?
C61 H61 0.85(10) . ?
C61 C62 1.415(18) . ?
C62 C63 1.510(16) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.399(18) . ?
C64 C69 1.405(18) . ?
C65 C66 1.407(19) . ?
C65 C71 1.538(19) . ?
C66 H66 0.9300 . ?
C66 C67 1.37(2) . ?
C67 H67 0.9300 . ?
C67 C68 1.37(2) . ?
C68 H68 0.9300 . ?
C68 C69 1.381(17) . ?
C69 C74 1.515(18) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 C71 1.54(2) . ?
C71 H71 0.9800 . ?
C71 C72 1.525(19) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C73 C74 1.532(19) . ?
C74 H74 0.9800 . ?
C74 C75 1.516(19) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.42(2) . ?
C76 C81 1.38(2) . ?
C77 C78 1.42(2) . ?
C77 C83 1.53(2) . ?
C78 H78 0.9300 . ?
C78 C79 1.37(2) . ?
C79 H79 0.9300 . ?
C79 C80 1.36(2) . ?
C80 H80 0.9300 . ?
C80 C81 1.428(18) . ?
C81 C86 1.52(2) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C82 C83 1.54(2) . ?
C83 H83 0.9800 . ?
C83 C84 1.55(2) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C85 C86 1.547(18) . ?
C86 H86 0.9800 . ?
C86 C87 1.50(2) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C89 C90 1.530(19) . ?
C90 H90 0.9800 . ?
C90 C91 1.532(17) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C92 C93 1.500(17) . ?
C93 H93 0.9800 . ?
C93 C94 1.520(16) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 C96 1.407(18) . ?
C95 C100 1.392(17) . ?
C96 H96 0.9300 . ?
C96 C97 1.379(19) . ?
C97 H97 0.9300 . ?
C97 C98 1.40(2) . ?
C98 H98 0.9300 . ?
C98 C99 1.35(2) . ?
C99 H99 0.9300 . ?
C99 C100 1.39(2) . ?
C100 H100 0.9300 . ?
C101 C102 1.402(18) . ?
C101 C106 1.395(18) . ?
C102 H102 0.9300 . ?
C102 C103 1.363(17) . ?
C103 H103 0.9300 . ?
C103 C104 1.37(2) . ?
C104 H104 0.9300 . ?
C104 C105 1.37(2) . ?
C105 H105 0.9300 . ?
C105 C106 1.399(18) . ?
C106 H106 0.9300 . ?
C107 C108 1.390(18) . ?
C107 C112 1.401(18) . ?
C108 H108 0.9300 . ?
C108 C109 1.404(19) . ?
C109 H109 0.9300 . ?
C109 C110 1.37(3) . ?
C110 H110 0.9300 . ?
C110 C111 1.36(3) . ?
C111 H111 0.9300 . ?
C111 C112 1.385(18) . ?
C112 H112 0.9300 . ?
C113 H11A 0.9700 . ?
C113 H11B 0.9700 . ?
C113 C114 1.47(2) . ?
C114 H11C 0.9700 . ?
C114 H11D 0.9700 . ?
C114 C115 1.48(2) . ?
C115 H11E 0.9700 . ?
C115 H11F 0.9700 . ?
C115 C116 1.48(2) . ?
C116 H11G 0.9700 . ?
C116 H11H 0.9700 . ?
Sn4 C204 2.243(12) . ?
Sn4 C211 2.116(14) . ?
Sn4 C217 2.153(12) . ?
Sn4 C223 2.152(15) . ?
Ca4 O4 2.406(9) . ?
Ca4 N13 2.349(10) . ?
Ca4 N14 2.354(10) . ?
Ca4 N15 2.384(10) . ?
Ca4 N16 2.414(10) . ?
O4 C05A 1.400(17) . ?
O4 C020 1.433(16) . ?
N13 C176 1.312(16) . ?
N13 C180 1.428(16) . ?
N14 C178 1.322(15) . ?
N14 C192 1.441(16) . ?
N15 C204 1.314(16) . ?
N15 C206 1.470(15) . ?
N16 C204 1.321(16) . ?
N16 C209 1.455(15) . ?
C03J H03A 0.9700 . ?
C03J H03B 0.9700 . ?
C03J C05A 1.51(2) . ?
C03J C06A 1.46(2) . ?
C05A H05A 0.9700 . ?
C05A H05B 0.9700 . ?
C06A H06A 0.9700 . ?
C06A H06B 0.9700 . ?
C06A C020 1.39(2) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C175 H17L 0.9600 . ?
C175 H17M 0.9600 . ?
C175 H17N 0.9600 . ?
C175 C176 1.538(16) . ?
C176 C177 1.406(18) . ?
C177 H177 0.74(11) . ?
C177 C178 1.408(18) . ?
C178 C179 1.507(17) . ?
C179 H17O 0.9600 . ?
C179 H17P 0.9600 . ?
C179 H17Q 0.9600 . ?
C180 C181 1.376(19) . ?
C180 C185 1.445(18) . ?
C181 C182 1.416(19) . ?
C181 C187 1.54(2) . ?
C182 H182 0.9300 . ?
C182 C183 1.39(2) . ?
C183 H183 0.9300 . ?
C183 C184 1.34(2) . ?
C184 H184 0.9300 . ?
C184 C185 1.39(2) . ?
C185 C190 1.51(2) . ?
C186 H18A 0.9600 . ?
C186 H18B 0.9600 . ?
C186 H18C 0.9600 . ?
C186 C187 1.517(19) . ?
C187 H187 0.9800 . ?
C187 C188 1.534(18) . ?
C188 H18D 0.9600 . ?
C188 H18E 0.9600 . ?
C188 H18F 0.9600 . ?
C189 H18G 0.9600 . ?
C189 H18H 0.9600 . ?
C189 H18I 0.9600 . ?
C189 C190 1.54(2) . ?
C190 H190 0.9800 . ?
C190 C191 1.51(2) . ?
C191 H19A 0.9600 . ?
C191 H19B 0.9600 . ?
C191 H19C 0.9600 . ?
C192 C193 1.411(18) . ?
C192 C197 1.391(18) . ?
C193 C194 1.381(18) . ?
C193 C199 1.501(19) . ?
C194 H194 0.9300 . ?
C194 C195 1.39(2) . ?
C195 H195 0.9300 . ?
C195 C196 1.38(2) . ?
C196 H196 0.9300 . ?
C196 C197 1.401(18) . ?
C197 C202 1.543(19) . ?
C198 H19D 0.9600 . ?
C198 H19E 0.9600 . ?
C198 H19F 0.9600 . ?
C198 C199 1.562(19) . ?
C199 H199 0.9800 . ?
C199 C200 1.519(18) . ?
C200 H20A 0.9600 . ?
C200 H20B 0.9600 . ?
C200 H20C 0.9600 . ?
C201 H20D 0.9600 . ?
C201 H20E 0.9600 . ?
C201 H20F 0.9600 . ?
C201 C202 1.52(2) . ?
C202 H202 0.9800 . ?
C202 C203 1.51(2) . ?
C203 H20G 0.9600 . ?
C203 H20H 0.9600 . ?
C203 H20I 0.9600 . ?
C205 H20J 0.9600 . ?
C205 H20K 0.9600 . ?
C205 H20L 0.9600 . ?
C205 C206 1.514(17) . ?
C206 H206 0.9800 . ?
C206 C207 1.516(18) . ?
C207 H20M 0.9600 . ?
C207 H20N 0.9600 . ?
C207 H20O 0.9600 . ?
C208 H20P 0.9600 . ?
C208 H20Q 0.9600 . ?
C208 H20R 0.9600 . ?
C208 C209 1.49(2) . ?
C209 H209 0.9800 . ?
C209 C210 1.505(18) . ?
C210 H21A 0.9600 . ?
C210 H21B 0.9600 . ?
C210 H21C 0.9600 . ?
C211 C212 1.40(2) . ?
C211 C216 1.394(17) . ?
C212 H212 0.9300 . ?
C212 C213 1.37(2) . ?
C213 H213 0.9300 . ?
C213 C214 1.34(3) . ?
C214 H214 0.9300 . ?
C214 C215 1.34(3) . ?
C215 H215 0.9300 . ?
C215 C216 1.37(2) . ?
C216 H216 0.9300 . ?
C217 C218 1.390(17) . ?
C217 C222 1.430(19) . ?
C218 H218 0.9300 . ?
C218 C219 1.34(2) . ?
C219 H219 0.9300 . ?
C219 C220 1.34(2) . ?
C220 H220 0.9300 . ?
C220 C221 1.38(2) . ?
C221 H221 0.9300 . ?
C221 C222 1.374(18) . ?
C222 H222 0.9300 . ?
C223 C224 1.42(2) . ?
C223 C228 1.39(2) . ?
C224 H224 0.9300 . ?
C224 C225 1.37(2) . ?
C225 H225 0.9300 . ?
C225 C226 1.43(3) . ?
C226 H226 0.9300 . ?
C226 C227 1.35(3) . ?
C227 H227 0.9300 . ?
C227 C228 1.38(2) . ?
C228 H228 0.9300 . ?

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
C37 Sn1 C30 120.5(5) . . ?
C37 Sn1 C43 100.1(5) . . ?
C43 Sn1 C30 113.7(5) . . ?
C49 Sn1 C30 107.4(5) . . ?
C49 Sn1 C37 106.5(5) . . ?
C49 Sn1 C43 107.7(6) . . ?
O1 Ca1 N1 97.9(4) . . ?
N2 Ca1 O1 89.8(4) . . ?
N2 Ca1 N1 80.2(4) . . ?
N2 Ca1 N3 146.0(4) . . ?
N2 Ca1 N4 108.9(4) . . ?
N3 Ca1 O1 94.5(4) . . ?
N3 Ca1 N1 132.2(4) . . ?
N3 Ca1 N4 57.1(4) . . ?
N4 Ca1 O1 150.4(4) . . ?
N4 Ca1 N1 107.6(4) . . ?
C55 O1 Ca1 121.5(8) . . ?
C55 O1 C58 108.2(11) . . ?
C58 O1 Ca1 129.2(9) . . ?
C2 N1 Ca1 111.9(8) . . ?
C2 N1 C6 120.9(10) . . ?
C6 N1 Ca1 123.9(7) . . ?
C4 N2 Ca1 112.3(7) . . ?
C4 N2 C18 121.1(10) . . ?
C18 N2 Ca1 123.2(7) . . ?
C30 N3 Ca1 92.5(8) . . ?
C30 N3 C32 118.8(11) . . ?
C32 N3 Ca1 148.5(9) . . ?
C30 N4 Ca1 94.2(8) . . ?
C30 N4 C35 120.5(11) . . ?
C35 N4 Ca1 144.9(9) . . ?
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 119.3(11) . . ?
N1 C2 C3 124.5(12) . . ?
C3 C2 C1 116.1(12) . . ?
C2 C3 H3 119(5) . . ?
C4 C3 C2 131.2(12) . . ?
C4 C3 H3 109(5) . . ?
N2 C4 C3 123.5(11) . . ?
N2 C4 C5 119.6(11) . . ?
C3 C4 C5 117.0(11) . . ?
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 119.4(12) . . ?
C7 C6 C11 121.4(13) . . ?
C11 C6 N1 119.1(12) . . ?
C6 C7 C13 120.6(14) . . ?
C8 C7 C6 115.8(16) . . ?
C8 C7 C13 123.5(15) . . ?
C7 C8 H8 117.5 . . ?
C9 C8 C7 125.0(17) . . ?
C9 C8 H8 117.5 . . ?
C8 C9 H9 121.4 . . ?
C8 C9 C10 117.2(16) . . ?
C10 C9 H9 121.4 . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.8(16) . . ?
C11 C10 H10 118.6 . . ?
C6 C11 C16 123.6(12) . . ?
C10 C11 C6 117.7(14) . . ?
C10 C11 C16 118.7(14) . . ?
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 112.9(13) . . ?
C7 C13 H13 107.2 . . ?
C7 C13 C14 112.3(15) . . ?
C12 C13 H13 107.2 . . ?
C12 C13 C14 109.9(15) . . ?
C14 C13 H13 107.2 . . ?
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 C15 114.5(14) . . ?
C11 C16 H16 108.1 . . ?
C11 C16 C17 110.1(12) . . ?
C15 C16 H16 108.1 . . ?
C15 C16 C17 107.7(13) . . ?
C17 C16 H16 108.1 . . ?
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 . . ?
N2 C18 C19 118.6(12) . . ?
C23 C18 N2 120.2(12) . . ?
C23 C18 C19 121.0(12) . . ?
C18 C19 C25 121.5(12) . . ?
C20 C19 C18 118.5(13) . . ?
C20 C19 C25 120.0(14) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(15) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(14) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(15) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 117.6(14) . . ?
C18 C23 C28 122.7(12) . . ?
C22 C23 C28 119.7(13) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C19 C25 C24 112.7(14) . . ?
C19 C25 H25 107.3 . . ?
C24 C25 H25 107.3 . . ?
C26 C25 C19 111.5(14) . . ?
C26 C25 C24 110.4(16) . . ?
C26 C25 H25 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C23 C28 C27 112.1(12) . . ?
C23 C28 H28 107.7 . . ?
C23 C28 C29 111.7(12) . . ?
C27 C28 H28 107.7 . . ?
C29 C28 C27 109.7(13) . . ?
C29 C28 H28 107.7 . . ?
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 . . ?
N3 C30 Sn1 123.7(9) . . ?
N4 C30 Sn1 121.2(9) . . ?
N4 C30 N3 115.1(11) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
N3 C32 C31 109.0(12) . . ?
N3 C32 H32 109.6 . . ?
N3 C32 C33 110.4(12) . . ?
C31 C32 H32 109.6 . . ?
C33 C32 C31 108.6(12) . . ?
C33 C32 H32 109.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
N4 C35 C34 112.8(11) . . ?
N4 C35 H35 107.8 . . ?
N4 C35 C36 108.8(11) . . ?
C34 C35 H35 107.8 . . ?
C34 C35 C36 111.5(12) . . ?
C36 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Sn1 124.1(10) . . ?
C42 C37 Sn1 120.5(10) . . ?
C42 C37 C38 115.3(12) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.2(15) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 H39 121.3 . . ?
C38 C39 C40 117.4(18) . . ?
C40 C39 H39 121.3 . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.0(17) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(16) . . ?
C42 C41 H41 120.3 . . ?
C37 C42 H42 118.3 . . ?
C41 C42 C37 123.4(15) . . ?
C41 C42 H42 118.3 . . ?
C44 C43 Sn1 120.0(12) . . ?
C44 C43 C48 118.1(14) . . ?
C48 C43 Sn1 121.9(12) . . ?
C43 C44 H44 117.6 . . ?
C43 C44 C45 124.8(19) . . ?
C45 C44 H44 117.6 . . ?
C44 C45 H45 122.5 . . ?
C46 C45 C44 115(2) . . ?
C46 C45 H45 122.5 . . ?
C45 C46 H46 118.3 . . ?
C45 C46 C47 123(2) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120(2) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 118.5(19) . . ?
C43 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C50 C49 Sn1 124.7(12) . . ?
C50 C49 C54 112.9(14) . . ?
C54 C49 Sn1 122.3(10) . . ?
C49 C50 H50 116.5 . . ?
C51 C50 C49 127.0(17) . . ?
C51 C50 H50 116.5 . . ?
C50 C51 H51 121.6 . . ?
C50 C51 C52 116.7(16) . . ?
C52 C51 H51 121.6 . . ?
C51 C52 H52 118.6 . . ?
C53 C52 C51 122.7(17) . . ?
C53 C52 H52 118.6 . . ?
C52 C53 H53 121.1 . . ?
C52 C53 C54 117.7(17) . . ?
C54 C53 H53 121.1 . . ?
C49 C54 H54 118.5 . . ?
C53 C54 C49 123.0(15) . . ?
C53 C54 H54 118.5 . . ?
O1 C55 H55A 110.1 . . ?
O1 C55 H55B 110.1 . . ?
O1 C55 C56 108.1(12) . . ?
H55A C55 H55B 108.4 . . ?
C56 C55 H55A 110.1 . . ?
C56 C55 H55B 110.1 . . ?
C55 C56 H56A 111.4 . . ?
C55 C56 H56B 111.4 . . ?
C55 C56 C57 101.9(13) . . ?
H56A C56 H56B 109.3 . . ?
C57 C56 H56A 111.4 . . ?
C57 C56 H56B 111.4 . . ?
C56 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
C58 C57 C56 103.0(13) . . ?
C58 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
O1 C58 C57 106.0(12) . . ?
O1 C58 H58A 110.5 . . ?
O1 C58 H58B 110.5 . . ?
C57 C58 H58A 110.5 . . ?
C57 C58 H58B 110.5 . . ?
H58A C58 H58B 108.7 . . ?
C153 Sn3 C146 105.8(5) . . ?
C159 Sn3 C146 108.9(4) . . ?
C159 Sn3 C153 113.5(5) . . ?
C165 Sn3 C146 119.6(5) . . ?
C165 Sn3 C153 105.7(5) . . ?
C165 Sn3 C159 103.5(5) . . ?
O3 Ca3 N10 96.9(3) . . ?
O3 Ca3 N11 151.1(4) . . ?
N9 Ca3 O3 92.6(4) . . ?
N9 Ca3 N10 81.0(4) . . ?
N9 Ca3 N11 105.8(4) . . ?
N9 Ca3 N12 142.5(4) . . ?
N10 Ca3 N11 107.6(4) . . ?
N12 Ca3 O3 95.5(4) . . ?
N12 Ca3 N10 133.9(4) . . ?
N12 Ca3 N11 56.5(3) . . ?
C171 O3 Ca3 125.4(8) . . ?
C174 O3 Ca3 126.5(9) . . ?
C174 O3 C171 107.9(11) . . ?
C118 N9 Ca3 111.3(7) . . ?
C118 N9 C122 118.5(10) . . ?
C122 N9 Ca3 127.8(8) . . ?
C120 N10 Ca3 110.9(8) . . ?
C120 N10 C134 120.2(10) . . ?
C134 N10 Ca3 124.8(7) . . ?
C146 N11 Ca3 94.0(8) . . ?
C146 N11 C148 121.0(11) . . ?
C148 N11 Ca3 144.9(8) . . ?
C146 N12 Ca3 94.0(7) . . ?
C146 N12 C151 116.5(10) . . ?
C151 N12 Ca3 149.5(8) . . ?
H11I C117 H11J 109.5 . . ?
H11I C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C118 C117 H11I 109.5 . . ?
C118 C117 H11J 109.5 . . ?
C118 C117 H11K 109.5 . . ?
N9 C118 C117 120.9(11) . . ?
N9 C118 C119 123.3(11) . . ?
C119 C118 C117 115.8(10) . . ?
C118 C119 H119 117(5) . . ?
C120 C119 C118 132.0(11) . . ?
C120 C119 H119 110(5) . . ?
N10 C120 C119 123.9(11) . . ?
N10 C120 C121 119.8(11) . . ?
C119 C120 C121 116.3(11) . . ?
C120 C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
C120 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
N9 C122 C123 120.1(12) . . ?
C127 C122 N9 119.5(12) . . ?
C127 C122 C123 120.3(12) . . ?
C122 C123 C129 120.6(12) . . ?
C124 C123 C122 118.3(13) . . ?
C124 C123 C129 121.0(13) . . ?
C123 C124 H124 118.8 . . ?
C123 C124 C125 122.3(14) . . ?
C125 C124 H124 118.8 . . ?
C124 C125 H125 120.6 . . ?
C126 C125 C124 118.8(13) . . ?
C126 C125 H125 120.6 . . ?
C125 C126 H126 118.9 . . ?
C125 C126 C127 122.3(14) . . ?
C127 C126 H126 118.9 . . ?
C122 C127 C126 117.8(13) . . ?
C122 C127 C132 123.2(11) . . ?
C126 C127 C132 118.9(12) . . ?
H12G C128 H12H 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
C129 C128 H12G 109.5 . . ?
C129 C128 H12H 109.5 . . ?
C129 C128 H12I 109.5 . . ?
C123 C129 C128 113.1(13) . . ?
C123 C129 H129 107.8 . . ?
C123 C129 C130 111.0(13) . . ?
C128 C129 H129 107.8 . . ?
C128 C129 C130 109.1(13) . . ?
C130 C129 H129 107.8 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C132 C131 H13D 109.5 . . ?
C132 C131 H13E 109.5 . . ?
C132 C131 H13F 109.5 . . ?
C127 C132 C131 111.2(11) . . ?
C127 C132 H132 107.3 . . ?
C131 C132 H132 107.3 . . ?
C133 C132 C127 112.3(12) . . ?
C133 C132 C131 111.2(13) . . ?
C133 C132 H132 107.3 . . ?
C132 C133 H13G 109.5 . . ?
C132 C133 H13H 109.5 . . ?
C132 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C135 C134 N10 120.8(13) . . ?
C135 C134 C139 120.3(13) . . ?
C139 C134 N10 118.5(12) . . ?
C134 C135 C136 117.3(15) . . ?
C134 C135 C141 119.7(13) . . ?
C136 C135 C141 123.0(14) . . ?
C135 C136 H136 118.2 . . ?
C137 C136 C135 123.7(16) . . ?
C137 C136 H136 118.2 . . ?
C136 C137 H137 121.4 . . ?
C138 C137 C136 117.2(16) . . ?
C138 C137 H137 121.4 . . ?
C137 C138 H138 118.2 . . ?
C137 C138 C139 123.6(17) . . ?
C139 C138 H138 118.2 . . ?
C134 C139 C144 123.1(12) . . ?
C138 C139 C134 117.8(14) . . ?
C138 C139 C144 119.1(14) . . ?
H14D C140 H14E 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
C141 C140 H14D 109.5 . . ?
C141 C140 H14E 109.5 . . ?
C141 C140 H14F 109.5 . . ?
C135 C141 C140 112.9(13) . . ?
C135 C141 H141 107.1 . . ?
C135 C141 C142 113.2(14) . . ?
C140 C141 H141 107.1 . . ?
C142 C141 C140 109.0(13) . . ?
C142 C141 H141 107.1 . . ?
C141 C142 H14G 109.5 . . ?
C141 C142 H14H 109.5 . . ?
C141 C142 H14I 109.5 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
H14J C143 H14K 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
C144 C143 H14J 109.5 . . ?
C144 C143 H14K 109.5 . . ?
C144 C143 H14L 109.5 . . ?
C139 C144 C143 113.6(14) . . ?
C139 C144 H144 108.4 . . ?
C139 C144 C145 110.7(13) . . ?
C143 C144 H144 108.4 . . ?
C143 C144 C145 107.4(13) . . ?
C145 C144 H144 108.4 . . ?
C144 C145 H14M 109.5 . . ?
C144 C145 H14N 109.5 . . ?
C144 C145 H14O 109.5 . . ?
H14M C145 H14N 109.5 . . ?
H14M C145 H14O 109.5 . . ?
H14N C145 H14O 109.5 . . ?
N11 C146 Sn3 121.0(9) . . ?
N11 C146 N12 115.0(11) . . ?
N12 C146 Sn3 123.9(9) . . ?
H14P C147 H14Q 109.5 . . ?
H14P C147 H14R 109.5 . . ?
H14Q C147 H14R 109.5 . . ?
C148 C147 H14P 109.5 . . ?
C148 C147 H14Q 109.5 . . ?
C148 C147 H14R 109.5 . . ?
N11 C148 C147 111.5(11) . . ?
N11 C148 H148 108.6 . . ?
N11 C148 C149 110.6(11) . . ?
C147 C148 H148 108.6 . . ?
C147 C148 C149 108.8(11) . . ?
C149 C148 H148 108.6 . . ?
C148 C149 H14S 109.5 . . ?
C148 C149 H14T 109.5 . . ?
C148 C149 H14U 109.5 . . ?
H14S C149 H14T 109.5 . . ?
H14S C149 H14U 109.5 . . ?
H14T C149 H14U 109.5 . . ?
H15D C150 H15E 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
C151 C150 H15D 109.5 . . ?
C151 C150 H15E 109.5 . . ?
C151 C150 H15F 109.5 . . ?
N12 C151 C150 113.1(11) . . ?
N12 C151 H151 108.4 . . ?
N12 C151 C152 108.0(10) . . ?
C150 C151 H151 108.4 . . ?
C152 C151 C150 110.3(14) . . ?
C152 C151 H151 108.4 . . ?
C151 C152 H15G 109.5 . . ?
C151 C152 H15H 109.5 . . ?
C151 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C154 C153 Sn3 120.3(9) . . ?
C154 C153 C158 117.5(11) . . ?
C158 C153 Sn3 122.0(10) . . ?
C153 C154 H154 119.2 . . ?
C155 C154 C153 121.6(13) . . ?
C155 C154 H154 119.2 . . ?
C154 C155 H155 119.8 . . ?
C156 C155 C154 120.4(13) . . ?
C156 C155 H155 119.8 . . ?
C155 C156 H156 120.5 . . ?
C155 C156 C157 118.9(14) . . ?
C157 C156 H156 120.5 . . ?
C156 C157 H157 119.9 . . ?
C158 C157 C156 120.1(15) . . ?
C158 C157 H157 119.9 . . ?
C153 C158 H158 119.3 . . ?
C157 C158 C153 121.4(14) . . ?
C157 C158 H158 119.3 . . ?
C160 C159 Sn3 119.6(9) . . ?
C164 C159 Sn3 122.6(10) . . ?
C164 C159 C160 117.7(11) . . ?
C159 C160 H160 119.2 . . ?
C161 C160 C159 121.7(13) . . ?
C161 C160 H160 119.2 . . ?
C160 C161 H161 120.6 . . ?
C162 C161 C160 118.7(14) . . ?
C162 C161 H161 120.6 . . ?
C161 C162 H162 119.2 . . ?
C161 C162 C163 121.7(14) . . ?
C163 C162 H162 119.2 . . ?
C162 C163 H163 120.9 . . ?
C162 C163 C164 118.3(14) . . ?
C164 C163 H163 120.9 . . ?
C159 C164 C163 121.9(14) . . ?
C159 C164 H164 119.1 . . ?
C163 C164 H164 119.1 . . ?
C166 C165 Sn3 121.0(10) . . ?
C170 C165 Sn3 123.0(10) . . ?
C170 C165 C166 115.9(13) . . ?
C165 C166 H166 118.7 . . ?
C165 C166 C167 122.5(14) . . ?
C167 C166 H166 118.7 . . ?
C166 C167 H167 120.7 . . ?
C168 C167 C166 118.7(14) . . ?
C168 C167 H167 120.7 . . ?
C167 C168 H168 120.0 . . ?
C169 C168 C167 120.1(15) . . ?
C169 C168 H168 120.0 . . ?
C168 C169 H169 119.8 . . ?
C168 C169 C170 120.4(17) . . ?
C170 C169 H169 119.8 . . ?
C165 C170 C169 122.2(14) . . ?
C165 C170 H170 118.9 . . ?
C169 C170 H170 118.9 . . ?
O3 C171 H17D 111.0 . . ?
O3 C171 H17E 111.0 . . ?
O3 C171 C172 103.6(12) . . ?
H17D C171 H17E 109.0 . . ?
C172 C171 H17D 111.0 . . ?
C172 C171 H17E 111.0 . . ?
C171 C172 H17F 110.6 . . ?
C171 C172 H17G 110.6 . . ?
C171 C172 C173 105.7(13) . . ?
H17F C172 H17G 108.7 . . ?
C173 C172 H17F 110.6 . . ?
C173 C172 H17G 110.6 . . ?
C172 C173 H17H 110.6 . . ?
C172 C173 H17I 110.6 . . ?
H17H C173 H17I 108.8 . . ?
C174 C173 C172 105.5(13) . . ?
C174 C173 H17H 110.6 . . ?
C174 C173 H17I 110.6 . . ?
O3 C174 C173 107.0(13) . . ?
O3 C174 H17J 110.3 . . ?
O3 C174 H17K 110.3 . . ?
C173 C174 H17J 110.3 . . ?
C173 C174 H17K 110.3 . . ?
H17J C174 H17K 108.6 . . ?
C95 Sn2 C88 106.9(5) . . ?
C101 Sn2 C88 109.8(5) . . ?
C101 Sn2 C95 112.0(4) . . ?
C107 Sn2 C88 120.0(4) . . ?
C107 Sn2 C95 105.0(5) . . ?
C107 Sn2 C101 103.1(5) . . ?
O2 Ca2 N7 148.3(4) . . ?
O2 Ca2 N8 92.8(3) . . ?
O2 Ca2 C61 125.1(4) . . ?
N5 Ca2 O2 93.3(4) . . ?
N5 Ca2 N6 80.7(4) . . ?
N5 Ca2 N7 108.2(4) . . ?
N5 Ca2 N8 142.7(4) . . ?
N5 Ca2 C61 48.2(3) . . ?
N6 Ca2 O2 96.0(4) . . ?
N6 Ca2 N7 109.9(4) . . ?
N6 Ca2 N8 134.9(4) . . ?
N6 Ca2 C61 48.3(4) . . ?
N7 Ca2 N8 56.0(3) . . ?
N7 Ca2 C61 86.3(3) . . ?
N8 Ca2 C61 142.0(3) . . ?
C113 O2 Ca2 122.7(9) . . ?
C116 O2 Ca2 127.7(9) . . ?
C116 O2 C113 109.6(11) . . ?
C60 N5 Ca2 109.8(8) . . ?
C60 N5 C64 118.7(11) . . ?
C64 N5 Ca2 128.5(8) . . ?
C62 N6 Ca2 110.7(8) . . ?
C62 N6 C76 118.0(11) . . ?
C76 N6 Ca2 125.9(8) . . ?
C88 N7 Ca2 92.6(7) . . ?
C88 N7 C90 123.4(10) . . ?
C90 N7 Ca2 144.0(8) . . ?
C88 N8 Ca2 91.7(7) . . ?
C88 N8 C93 121.2(10) . . ?
C93 N8 Ca2 147.0(8) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
N5 C60 C59 120.2(12) . . ?
N5 C60 C61 124.6(13) . . ?
C61 C60 C59 115.2(12) . . ?
Ca2 C61 H61 163(7) . . ?
C60 C61 Ca2 70.0(7) . . ?
C60 C61 H61 114(7) . . ?
C62 C61 Ca2 71.2(7) . . ?
C62 C61 C60 130.1(13) . . ?
C62 C61 H61 112(7) . . ?
N6 C62 C61 124.1(12) . . ?
N6 C62 C63 122.7(12) . . ?
C61 C62 C63 113.2(11) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 N5 117.9(12) . . ?
C65 C64 C69 120.4(12) . . ?
C69 C64 N5 121.2(11) . . ?
C64 C65 C66 118.5(14) . . ?
C64 C65 C71 122.7(12) . . ?
C66 C65 C71 118.8(13) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.8(14) . . ?
C67 C66 H66 119.6 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.1(13) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 119.3 . . ?
C67 C68 C69 121.4(14) . . ?
C69 C68 H68 119.3 . . ?
C64 C69 C74 121.2(11) . . ?
C68 C69 C64 118.9(13) . . ?
C68 C69 C74 119.8(13) . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
C65 C71 C70 111.1(13) . . ?
C65 C71 H71 108.1 . . ?
C70 C71 H71 108.1 . . ?
C72 C71 C65 111.9(13) . . ?
C72 C71 C70 109.5(14) . . ?
C72 C71 H71 108.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C69 C74 C73 111.7(11) . . ?
C69 C74 H74 107.6 . . ?
C69 C74 C75 110.5(12) . . ?
C73 C74 H74 107.6 . . ?
C75 C74 C73 111.8(13) . . ?
C75 C74 H74 107.6 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 N6 117.9(13) . . ?
C81 C76 N6 122.8(14) . . ?
C81 C76 C77 119.2(14) . . ?
C76 C77 C83 121.7(13) . . ?
C78 C77 C76 119.6(15) . . ?
C78 C77 C83 118.7(14) . . ?
C77 C78 H78 120.3 . . ?
C79 C78 C77 119.4(15) . . ?
C79 C78 H78 120.3 . . ?
C78 C79 H79 118.9 . . ?
C80 C79 C78 122.3(15) . . ?
C80 C79 H79 118.9 . . ?
C79 C80 H80 120.2 . . ?
C79 C80 C81 119.6(16) . . ?
C81 C80 H80 120.2 . . ?
C76 C81 C80 120.0(15) . . ?
C76 C81 C86 120.8(13) . . ?
C80 C81 C86 119.1(14) . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
C77 C83 C82 112.0(12) . . ?
C77 C83 H83 107.4 . . ?
C77 C83 C84 113.9(14) . . ?
C82 C83 H83 107.4 . . ?
C82 C83 C84 108.3(14) . . ?
C84 C83 H83 107.4 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
C81 C86 C85 110.6(12) . . ?
C81 C86 H86 107.9 . . ?
C85 C86 H86 107.9 . . ?
C87 C86 C81 112.8(12) . . ?
C87 C86 C85 109.5(14) . . ?
C87 C86 H86 107.9 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N7 C88 Sn2 119.0(8) . . ?
N8 C88 Sn2 121.4(9) . . ?
N8 C88 N7 119.6(11) . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
N7 C90 C89 110.1(11) . . ?
N7 C90 H90 109.0 . . ?
N7 C90 C91 110.6(10) . . ?
C89 C90 H90 109.0 . . ?
C89 C90 C91 109.2(10) . . ?
C91 C90 H90 109.0 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
N8 C93 C92 112.5(10) . . ?
N8 C93 H93 108.1 . . ?
N8 C93 C94 108.8(10) . . ?
C92 C93 H93 108.1 . . ?
C92 C93 C94 111.2(11) . . ?
C94 C93 H93 108.1 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 Sn2 118.9(9) . . ?
C100 C95 Sn2 122.6(11) . . ?
C100 C95 C96 118.3(12) . . ?
C95 C96 H96 119.6 . . ?
C97 C96 C95 120.7(13) . . ?
C97 C96 H96 119.6 . . ?
C96 C97 H97 120.5 . . ?
C96 C97 C98 119.1(15) . . ?
C98 C97 H97 120.5 . . ?
C97 C98 H98 119.3 . . ?
C99 C98 C97 121.3(16) . . ?
C99 C98 H98 119.3 . . ?
C98 C99 H99 120.0 . . ?
C98 C99 C100 120.0(15) . . ?
C100 C99 H99 120.0 . . ?
C95 C100 C99 120.6(14) . . ?
C95 C100 H100 119.7 . . ?
C99 C100 H100 119.7 . . ?
C102 C101 Sn2 123.1(9) . . ?
C106 C101 Sn2 118.9(10) . . ?
C106 C101 C102 118.0(12) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.0(14) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 118.6 . . ?
C102 C103 C104 122.7(14) . . ?
C104 C103 H103 118.6 . . ?
C103 C104 H104 120.8 . . ?
C103 C104 C105 118.3(13) . . ?
C105 C104 H104 120.8 . . ?
C104 C105 H105 119.5 . . ?
C104 C105 C106 121.0(14) . . ?
C106 C105 H105 119.5 . . ?
C101 C106 C105 120.0(13) . . ?
C101 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C108 C107 Sn2 123.4(11) . . ?
C108 C107 C112 113.8(12) . . ?
C112 C107 Sn2 122.7(9) . . ?
C107 C108 H108 117.7 . . ?
C107 C108 C109 124.5(17) . . ?
C109 C108 H108 117.7 . . ?
C108 C109 H109 121.3 . . ?
C110 C109 C108 117.4(17) . . ?
C110 C109 H109 121.3 . . ?
C109 C110 H110 119.3 . . ?
C111 C110 C109 121.4(17) . . ?
C111 C110 H110 119.3 . . ?
C110 C111 H111 120.3 . . ?
C110 C111 C112 119.5(17) . . ?
C112 C111 H111 120.3 . . ?
C107 C112 H112 118.4 . . ?
C111 C112 C107 123.1(15) . . ?
C111 C112 H112 118.4 . . ?
O2 C113 H11A 110.3 . . ?
O2 C113 H11B 110.3 . . ?
O2 C113 C114 107.0(13) . . ?
H11A C113 H11B 108.6 . . ?
C114 C113 H11A 110.3 . . ?
C114 C113 H11B 110.3 . . ?
C113 C114 H11C 110.5 . . ?
C113 C114 H11D 110.5 . . ?
C113 C114 C115 106.2(14) . . ?
H11C C114 H11D 108.7 . . ?
C115 C114 H11C 110.5 . . ?
C115 C114 H11D 110.5 . . ?
C114 C115 H11E 110.8 . . ?
C114 C115 H11F 110.8 . . ?
C114 C115 C116 104.8(14) . . ?
H11E C115 H11F 108.9 . . ?
C116 C115 H11E 110.8 . . ?
C116 C115 H11F 110.8 . . ?
O2 C116 C115 109.1(14) . . ?
O2 C116 H11G 109.9 . . ?
O2 C116 H11H 109.9 . . ?
C115 C116 H11G 109.9 . . ?
C115 C116 H11H 109.9 . . ?
H11G C116 H11H 108.3 . . ?
C211 Sn4 C204 105.6(5) . . ?
C211 Sn4 C217 107.4(5) . . ?
C211 Sn4 C223 108.1(6) . . ?
C217 Sn4 C204 119.5(5) . . ?
C223 Sn4 C204 115.2(5) . . ?
C223 Sn4 C217 100.7(5) . . ?
O4 Ca4 N16 96.6(4) . . ?
N13 Ca4 O4 99.7(4) . . ?
N13 Ca4 N14 80.5(4) . . ?
N13 Ca4 N15 105.5(4) . . ?
N13 Ca4 N16 131.1(4) . . ?
N14 Ca4 O4 92.2(4) . . ?
N14 Ca4 N15 105.3(4) . . ?
N14 Ca4 N16 144.5(4) . . ?
N15 Ca4 O4 151.3(4) . . ?
N15 Ca4 N16 56.2(4) . . ?
C05A O4 Ca4 127.0(9) . . ?
C05A O4 C020 108.0(10) . . ?
C020 O4 Ca4 124.5(8) . . ?
C176 N13 Ca4 113.8(8) . . ?
C176 N13 C180 121.4(11) . . ?
C180 N13 Ca4 121.2(8) . . ?
C178 N14 Ca4 114.2(8) . . ?
C178 N14 C192 120.5(11) . . ?
C192 N14 Ca4 123.1(8) . . ?
C204 N15 Ca4 93.3(7) . . ?
C204 N15 C206 120.1(10) . . ?
C206 N15 Ca4 146.4(8) . . ?
C204 N16 Ca4 91.8(7) . . ?
C204 N16 C209 123.0(11) . . ?
C209 N16 Ca4 145.2(9) . . ?
H03A C03J H03B 109.0 . . ?
C05A C03J H03A 111.0 . . ?
C05A C03J H03B 111.0 . . ?
C06A C03J H03A 111.0 . . ?
C06A C03J H03B 111.0 . . ?
C06A C03J C05A 103.7(13) . . ?
O4 C05A C03J 107.0(13) . . ?
O4 C05A H05A 110.3 . . ?
O4 C05A H05B 110.3 . . ?
C03J C05A H05A 110.3 . . ?
C03J C05A H05B 110.3 . . ?
H05A C05A H05B 108.6 . . ?
C03J C06A H06A 109.8 . . ?
C03J C06A H06B 109.8 . . ?
H06A C06A H06B 108.2 . . ?
C020 C06A C03J 109.5(14) . . ?
C020 C06A H06A 109.8 . . ?
C020 C06A H06B 109.8 . . ?
O4 C020 H02A 110.0 . . ?
O4 C020 H02B 110.0 . . ?
C06A C020 O4 108.6(13) . . ?
C06A C020 H02A 110.0 . . ?
C06A C020 H02B 110.0 . . ?
H02A C020 H02B 108.4 . . ?
H17L C175 H17M 109.5 . . ?
H17L C175 H17N 109.5 . . ?
H17M C175 H17N 109.5 . . ?
C176 C175 H17L 109.5 . . ?
C176 C175 H17M 109.5 . . ?
C176 C175 H17N 109.5 . . ?
N13 C176 C175 121.5(12) . . ?
N13 C176 C177 126.0(12) . . ?
C177 C176 C175 112.5(11) . . ?
C176 C177 H177 115(10) . . ?
C176 C177 C178 130.1(12) . . ?
C178 C177 H177 115(9) . . ?
N14 C178 C177 123.8(12) . . ?
N14 C178 C179 119.4(12) . . ?
C177 C178 C179 116.8(11) . . ?
C178 C179 H17O 109.5 . . ?
C178 C179 H17P 109.5 . . ?
C178 C179 H17Q 109.5 . . ?
H17O C179 H17P 109.5 . . ?
H17O C179 H17Q 109.5 . . ?
H17P C179 H17Q 109.5 . . ?
N13 C180 C185 116.9(12) . . ?
C181 C180 N13 123.2(12) . . ?
C181 C180 C185 119.8(13) . . ?
C180 C181 C182 119.7(14) . . ?
C180 C181 C187 121.6(13) . . ?
C182 C181 C187 118.5(14) . . ?
C181 C182 H182 120.4 . . ?
C183 C182 C181 119.1(15) . . ?
C183 C182 H182 120.4 . . ?
C182 C183 H183 119.2 . . ?
C184 C183 C182 121.6(15) . . ?
C184 C183 H183 119.2 . . ?
C183 C184 H184 119.0 . . ?
C183 C184 C185 121.9(16) . . ?
C185 C184 H184 119.0 . . ?
C180 C185 C190 120.9(13) . . ?
C184 C185 C180 117.8(14) . . ?
C184 C185 C190 121.3(14) . . ?
H18A C186 H18B 109.5 . . ?
H18A C186 H18C 109.5 . . ?
H18B C186 H18C 109.5 . . ?
C187 C186 H18A 109.5 . . ?
C187 C186 H18B 109.5 . . ?
C187 C186 H18C 109.5 . . ?
C181 C187 H187 108.0 . . ?
C186 C187 C181 111.2(12) . . ?
C186 C187 H187 108.0 . . ?
C186 C187 C188 111.4(13) . . ?
C188 C187 C181 110.0(12) . . ?
C188 C187 H187 108.0 . . ?
C187 C188 H18D 109.5 . . ?
C187 C188 H18E 109.5 . . ?
C187 C188 H18F 109.5 . . ?
H18D C188 H18E 109.5 . . ?
H18D C188 H18F 109.5 . . ?
H18E C188 H18F 109.5 . . ?
H18G C189 H18H 109.5 . . ?
H18G C189 H18I 109.5 . . ?
H18H C189 H18I 109.5 . . ?
C190 C189 H18G 109.5 . . ?
C190 C189 H18H 109.5 . . ?
C190 C189 H18I 109.5 . . ?
C185 C190 C189 111.9(14) . . ?
C185 C190 H190 107.2 . . ?
C185 C190 C191 113.6(14) . . ?
C189 C190 H190 107.2 . . ?
C191 C190 C189 109.5(14) . . ?
C191 C190 H190 107.2 . . ?
C190 C191 H19A 109.5 . . ?
C190 C191 H19B 109.5 . . ?
C190 C191 H19C 109.5 . . ?
H19A C191 H19B 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C193 C192 N14 119.8(11) . . ?
C197 C192 N14 119.2(12) . . ?
C197 C192 C193 120.5(12) . . ?
C192 C193 C199 120.4(12) . . ?
C194 C193 C192 119.4(13) . . ?
C194 C193 C199 120.1(13) . . ?
C193 C194 H194 119.7 . . ?
C193 C194 C195 120.6(13) . . ?
C195 C194 H194 119.7 . . ?
C194 C195 H195 120.1 . . ?
C196 C195 C194 119.7(13) . . ?
C196 C195 H195 120.1 . . ?
C195 C196 H196 119.4 . . ?
C195 C196 C197 121.2(15) . . ?
C197 C196 H196 119.4 . . ?
C192 C197 C196 118.5(14) . . ?
C192 C197 C202 122.6(12) . . ?
C196 C197 C202 118.8(13) . . ?
H19D C198 H19E 109.5 . . ?
H19D C198 H19F 109.5 . . ?
H19E C198 H19F 109.5 . . ?
C199 C198 H19D 109.5 . . ?
C199 C198 H19E 109.5 . . ?
C199 C198 H19F 109.5 . . ?
C193 C199 C198 110.9(11) . . ?
C193 C199 H199 107.7 . . ?
C193 C199 C200 112.7(12) . . ?
C198 C199 H199 107.7 . . ?
C200 C199 C198 109.9(13) . . ?
C200 C199 H199 107.7 . . ?
C199 C200 H20A 109.5 . . ?
C199 C200 H20B 109.5 . . ?
C199 C200 H20C 109.5 . . ?
H20A C200 H20B 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
H20D C201 H20E 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C202 C201 H20D 109.5 . . ?
C202 C201 H20E 109.5 . . ?
C202 C201 H20F 109.5 . . ?
C197 C202 H202 107.9 . . ?
C201 C202 C197 111.4(12) . . ?
C201 C202 H202 107.9 . . ?
C203 C202 C197 110.6(12) . . ?
C203 C202 C201 111.0(13) . . ?
C203 C202 H202 107.9 . . ?
C202 C203 H20G 109.5 . . ?
C202 C203 H20H 109.5 . . ?
C202 C203 H20I 109.5 . . ?
H20G C203 H20H 109.5 . . ?
H20G C203 H20I 109.5 . . ?
H20H C203 H20I 109.5 . . ?
N15 C204 Sn4 119.8(9) . . ?
N15 C204 N16 118.2(11) . . ?
N16 C204 Sn4 121.5(9) . . ?
H20J C205 H20K 109.5 . . ?
H20J C205 H20L 109.5 . . ?
H20K C205 H20L 109.5 . . ?
C206 C205 H20J 109.5 . . ?
C206 C205 H20K 109.5 . . ?
C206 C205 H20L 109.5 . . ?
N15 C206 C205 108.4(11) . . ?
N15 C206 H206 108.7 . . ?
N15 C206 C207 111.6(11) . . ?
C205 C206 H206 108.7 . . ?
C205 C206 C207 110.5(11) . . ?
C207 C206 H206 108.7 . . ?
C206 C207 H20M 109.5 . . ?
C206 C207 H20N 109.5 . . ?
C206 C207 H20O 109.5 . . ?
H20M C207 H20N 109.5 . . ?
H20M C207 H20O 109.5 . . ?
H20N C207 H20O 109.5 . . ?
H20P C208 H20Q 109.5 . . ?
H20P C208 H20R 109.5 . . ?
H20Q C208 H20R 109.5 . . ?
C209 C208 H20P 109.5 . . ?
C209 C208 H20Q 109.5 . . ?
C209 C208 H20R 109.5 . . ?
N16 C209 C208 113.8(12) . . ?
N16 C209 H209 107.6 . . ?
N16 C209 C210 109.7(11) . . ?
C208 C209 H209 107.6 . . ?
C208 C209 C210 110.4(12) . . ?
C210 C209 H209 107.6 . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C212 C211 Sn4 122.7(11) . . ?
C216 C211 Sn4 122.4(12) . . ?
C216 C211 C212 114.7(15) . . ?
C211 C212 H212 119.4 . . ?
C213 C212 C211 121.1(17) . . ?
C213 C212 H212 119.4 . . ?
C212 C213 H213 119.1 . . ?
C214 C213 C212 121.9(19) . . ?
C214 C213 H213 119.1 . . ?
C213 C214 H214 120.5 . . ?
C213 C214 C215 118.9(18) . . ?
C215 C214 H214 120.5 . . ?
C214 C215 H215 119.4 . . ?
C214 C215 C216 121.1(18) . . ?
C216 C215 H215 119.4 . . ?
C211 C216 H216 118.9 . . ?
C215 C216 C211 122.2(16) . . ?
C215 C216 H216 118.9 . . ?
C218 C217 Sn4 121.0(11) . . ?
C218 C217 C222 114.6(12) . . ?
C222 C217 Sn4 124.3(9) . . ?
C217 C218 H218 119.2 . . ?
C219 C218 C217 121.7(16) . . ?
C219 C218 H218 119.2 . . ?
C218 C219 H219 118.4 . . ?
C218 C219 C220 123.3(16) . . ?
C220 C219 H219 118.4 . . ?
C219 C220 H220 120.5 . . ?
C219 C220 C221 119.1(14) . . ?
C221 C220 H220 120.5 . . ?
C220 C221 H221 120.7 . . ?
C222 C221 C220 118.6(14) . . ?
C222 C221 H221 120.7 . . ?
C217 C222 H222 118.6 . . ?
C221 C222 C217 122.8(13) . . ?
C221 C222 H222 118.6 . . ?
C224 C223 Sn4 119.3(12) . . ?
C228 C223 Sn4 123.5(13) . . ?
C228 C223 C224 117.3(15) . . ?
C223 C224 H224 119.4 . . ?
C225 C224 C223 121.3(18) . . ?
C225 C224 H224 119.4 . . ?
C224 C225 H225 120.7 . . ?
C224 C225 C226 119(2) . . ?
C226 C225 H225 120.7 . . ?
C225 C226 H226 119.7 . . ?
C227 C226 C225 120.5(17) . . ?
C227 C226 H226 119.7 . . ?
C226 C227 H227 119.8 . . ?
C226 C227 C228 120(2) . . ?
C228 C227 H227 119.8 . . ?
C223 C228 H228 119.2 . . ?
C227 C228 C223 122(2) . . ?
C227 C228 H228 119.2 . . ?

#===end
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s19msh156-Cpd-8TMTHF
_database_code_depnum_ccdc_archive 'CCDC 2003514'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_audit_creation_date             2019-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H72 Ca N2 O Sn'
_chemical_formula_sum            'C55 H72 Ca N2 O Sn'
_chemical_formula_weight         935.91
_chemical_melting_point          ?
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'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.60760(10)
_cell_length_b                   17.53230(10)
_cell_length_c                   12.40690(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.7200(10)
_cell_angle_gamma                90
_cell_volume                     2523.76(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19325
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9150
_cell_measurement_theta_min      3.5660
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.510
_exptl_absorpt_coefficient_mu    5.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.065
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30542
_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         73.071
_diffrn_reflns_theta_min         3.564
_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 home/near, 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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5027
_reflns_number_total             5217
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5217
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.047
_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)+(0.0629P)²+0.6738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          
;
Aatoms Ca1, Sn1, O1, C3, H3, C28, C31 are coincident with the mirror plane 
at y = 3/4 and the asymmetric unit equates to half of a molecule in 
this structure. C29 and C30 in the furan ring are disordered either 
side of the mirror, as are the methyl groups based on C32 and C33. 
The hydrogens attached to C33 were located, and each refined at 
a distance o 0.96Å from the parent atom.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-H33A = C33-H33B = C33-H33C
 0.96 with sigma of 0.005
3. Others
 Fixed Sof: C30(0.5) H30A(0.5) H30B(0.5) C32(0.5) H32A(0.5) H32B(0.5)
 H32C(0.5) C29(0.5) H29A(0.5) H29B(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C29(H29A,H29B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.62143(2) 0.7500 0.42812(2) 0.02175(8) Uani 1 2 d S T P . .
Ca1 Ca 0.37945(4) 0.7500 0.28985(4) 0.01750(12) Uani 1 2 d S T P . .
O1 O 0.22309(16) 0.7500 0.40924(16) 0.0251(4) Uani 1 2 d S T P A .
N1 N 0.37785(14) 0.66234(9) 0.14814(12) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.5373(2) 0.61283(12) 0.03993(18) 0.0308(4) Uani 1 1 d . . . . .
H1A H 0.5847 0.5860 0.0922 0.046 Uiso 1 1 calc GR . . . .
H1B H 0.5850 0.6341 -0.0144 0.046 Uiso 1 1 calc GR . . . .
H1C H 0.4829 0.5781 0.0070 0.046 Uiso 1 1 calc GR . . . .
C2 C 0.47315(16) 0.67637(11) 0.09523(14) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.5225(2) 0.7500 0.0856(2) 0.0218(5) Uani 1 2 d S T P . .
H3 H 0.594(3) 0.7500 0.050(3) 0.019(8) Uiso 1 2 d S T P . .
C4 C 0.32582(16) 0.58826(11) 0.14040(15) 0.0209(4) Uani 1 1 d . . . . .
C5 C 0.36362(17) 0.52852(11) 0.20834(16) 0.0238(4) Uani 1 1 d . . . . .
C6 C 0.30509(19) 0.45918(12) 0.20373(19) 0.0308(4) Uani 1 1 d . . . . .
H6 H 0.3291 0.4195 0.2488 0.037 Uiso 1 1 calc R . . . .
C7 C 0.2121(2) 0.44823(12) 0.1335(2) 0.0343(5) Uani 1 1 d . . . . .
H7 H 0.1742 0.4015 0.1312 0.041 Uiso 1 1 calc R . . . .
C8 C 0.17581(19) 0.50719(12) 0.06656(19) 0.0320(5) Uani 1 1 d . . . . .
H8 H 0.1134 0.4994 0.0190 0.038 Uiso 1 1 calc R . . . .
C9 C 0.23055(18) 0.57783(11) 0.06881(16) 0.0256(4) Uani 1 1 d . . . . .
C10 C 0.4157(2) 0.55946(15) 0.39910(18) 0.0381(5) Uani 1 1 d . . . . .
H10A H 0.3634 0.6017 0.3915 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.4782 0.5731 0.4478 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.3757 0.5162 0.4271 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.46318(18) 0.53949(12) 0.28914(17) 0.0272(4) Uani 1 1 d . . . . .
H11 H 0.5082 0.5833 0.2652 0.033 Uiso 1 1 calc R . . . .
C12 C 0.5439(2) 0.47152(15) 0.2974(2) 0.0447(6) Uani 1 1 d . . . . .
H12A H 0.5034 0.4285 0.3255 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.6083 0.4837 0.3446 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.5711 0.4593 0.2271 0.067 Uiso 1 1 calc GR . . . .
C13 C 0.0606(3) 0.63956(18) -0.0301(4) 0.0689(11) Uani 1 1 d . . . . .
H13A H 0.0416 0.5944 -0.0707 0.103 Uiso 1 1 calc GR . . . .
H13B H 0.0384 0.6838 -0.0712 0.103 Uiso 1 1 calc GR . . . .
H13C H 0.0202 0.6391 0.0363 0.103 Uiso 1 1 calc GR . . . .
C14 C 0.1899(2) 0.64168(13) -0.0057(2) 0.0362(5) Uani 1 1 d . . . . .
H14 H 0.2074 0.6901 0.0307 0.043 Uiso 1 1 calc R . . . .
C15 C 0.2552(4) 0.6407(2) -0.1111(2) 0.0643(9) Uani 1 1 d . . . . .
H15A H 0.3363 0.6463 -0.0954 0.097 Uiso 1 1 calc GR . . . .
H15B H 0.2289 0.6820 -0.1563 0.097 Uiso 1 1 calc GR . . . .
H15C H 0.2414 0.5931 -0.1476 0.097 Uiso 1 1 calc GR . . . .
C16 C 0.6595(2) 0.7500 0.6027(2) 0.0236(5) Uani 1 2 d S T P . .
C17 C 0.5748(3) 0.7500 0.6794(2) 0.0281(6) Uani 1 2 d S T P . .
H17 H 0.4978 0.7500 0.6562 0.034 Uiso 1 2 calc RS T P . .
C18 C 0.6006(3) 0.7500 0.7899(2) 0.0313(6) Uani 1 2 d S T P . .
H18 H 0.5417 0.7500 0.8390 0.038 Uiso 1 2 calc RS T P . .
C19 C 0.7146(3) 0.7500 0.8260(2) 0.0294(6) Uani 1 2 d S T P . .
H19 H 0.7326 0.7500 0.8995 0.035 Uiso 1 2 calc RS T P . .
C20 C 0.8014(3) 0.7500 0.7520(2) 0.0294(6) Uani 1 2 d S T P . .
H20 H 0.8782 0.7500 0.7758 0.035 Uiso 1 2 calc RS T P . .
C21 C 0.7741(3) 0.7500 0.6423(2) 0.0282(6) Uani 1 2 d S T P . .
H21 H 0.8335 0.7500 0.5936 0.034 Uiso 1 2 calc RS T P . .
C22 C 0.73416(17) 0.84580(12) 0.38564(17) 0.0259(4) Uani 1 1 d . . . . .
C23 C 0.77975(19) 0.89759(13) 0.4614(2) 0.0324(4) Uani 1 1 d . . . . .
H23 H 0.7643 0.8906 0.5338 0.039 Uiso 1 1 calc R . . . .
C24 C 0.8476(2) 0.95918(14) 0.4317(3) 0.0435(6) Uani 1 1 d . . . . .
H24 H 0.8778 0.9920 0.4842 0.052 Uiso 1 1 calc R . . . .
C25 C 0.8698(3) 0.97140(18) 0.3250(3) 0.0580(8) Uani 1 1 d . . . . .
H25 H 0.9151 1.0125 0.3050 0.070 Uiso 1 1 calc R . . . .
C26 C 0.8246(3) 0.9223(2) 0.2475(3) 0.0604(8) Uani 1 1 d . . . . .
H26 H 0.8387 0.9308 0.1751 0.072 Uiso 1 1 calc R . . . .
C27 C 0.7578(2) 0.86020(15) 0.2776(2) 0.0402(5) Uani 1 1 d . . . . .
H27 H 0.7284 0.8275 0.2246 0.048 Uiso 1 1 calc R . . . .
C28 C 0.1088(3) 0.7500 0.3542(3) 0.0403(8) Uani 1 2 d S T P . .
C30 C 0.0802(4) 0.7398(18) 0.5424(4) 0.048(5) Uani 0.5 1 d . . . . .
H30A H 0.0607 0.6864 0.5517 0.058 Uiso 0.5 1 calc R . . A .
H30B H 0.0544 0.7684 0.6041 0.058 Uiso 0.5 1 calc R . . . .
C31 C 0.2108(3) 0.7500 0.5281(2) 0.0289(6) Uani 1 2 d S T P A .
C34 C 0.2682(3) 0.82105(15) 0.57310(19) 0.0409(5) Uani 1 1 d . . . . .
H34A H 0.3477 0.8216 0.5540 0.061 Uiso 1 1 calc GR . . A .
H34B H 0.2632 0.8213 0.6502 0.061 Uiso 1 1 calc GR . . . .
H34C H 0.2301 0.8653 0.5437 0.061 Uiso 1 1 calc GR . . . .
C32 C 0.0853(5) 0.6597(4) 0.3223(6) 0.0590(17) Uani 0.5 1 d . . . A 1
H32A H 0.0113 0.6550 0.2863 0.088 Uiso 0.5 1 calc GR . . A 1
H32B H 0.0868 0.6294 0.3868 0.088 Uiso 0.5 1 calc GR . . A 1
H32C H 0.1442 0.6424 0.2755 0.088 Uiso 0.5 1 calc GR . . A 1
C29 C 0.0277(4) 0.7709(3) 0.4386(4) 0.047(2) Uani 0.5 1 d . . . A -1
H29A H -0.0474 0.7483 0.4237 0.057 Uiso 0.5 1 calc R . . A -1
H29B H 0.0191 0.8258 0.4427 0.057 Uiso 0.5 1 calc R . . A -1
C33 C 0.1134(4) 0.7942(5) 0.2572(5) 0.0545(17) Uani 0.5 1 d D . . A -1
H33A H 0.135(5) 0.8456(14) 0.275(5) 0.031(15) Uiso 0.5 1 d D . . B -1
H33B H 0.037(2) 0.800(4) 0.228(6) 0.07(2) Uiso 0.5 1 d D . . C -1
H33C H 0.154(5) 0.774(3) 0.198(3) 0.049(18) Uiso 0.5 1 d D . . D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.2470(5) . ?
Sn1 C16 2.197(3) . ?
Sn1 C22 2.203(2) . ?
Sn1 C22 2.203(2) 4_575 ?
Ca1 O1 2.3768(19) . ?
Ca1 N1 2.3349(15) 4_575 ?
Ca1 N1 2.3349(15) . ?
O1 C28 1.474(4) . ?
O1 C31 1.486(3) . ?
N1 C2 1.326(2) . ?
N1 C4 1.434(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.516(3) . ?
C2 C3 1.419(2) . ?
C2 C3 1.419(2) 4_575 ?
C3 C2 1.419(2) 4_575 ?
C3 C3 0.000000(11) 4_575 ?
C3 H3 0.96(3) . ?
C4 C5 1.406(3) . ?
C4 C9 1.409(3) . ?
C5 C6 1.393(3) . ?
C5 C11 1.519(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(3) . ?
C9 C14 1.518(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.527(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.518(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.523(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.531(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.388(4) . ?
C16 C21 1.405(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.399(3) . ?
C22 C27 1.399(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(4) . ?
C27 H27 0.9300 . ?
C28 C32 1.652(7) . ?
C28 C32 1.652(7) 4_575 ?
C28 C29 1.475(5) . ?
C28 C33 1.434(6) 4_575 ?
C28 C33 1.434(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.542(6) . ?
C30 C29 1.510(13) . ?
C31 C30 1.542(6) 4_575 ?
C31 C34 1.512(3) 4_575 ?
C31 C34 1.512(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C33 H33A 0.960(5) . ?
C33 H33B 0.960(5) . ?
C33 H33C 0.960(5) . ?

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
C16 Sn1 Ca1 131.74(8) . . ?
C16 Sn1 C22 97.62(7) . . ?
C16 Sn1 C22 97.62(7) . 4_575 ?
C22 Sn1 Ca1 112.60(5) 4_575 . ?
C22 Sn1 Ca1 112.60(5) . . ?
C22 Sn1 C22 99.37(11) . 4_575 ?
O1 Ca1 Sn1 109.60(5) . . ?
N1 Ca1 Sn1 112.64(4) . . ?
N1 Ca1 Sn1 112.64(4) 4_575 . ?
N1 Ca1 O1 118.71(5) 4_575 . ?
N1 Ca1 O1 118.71(5) . . ?
N1 Ca1 N1 82.33(8) . 4_575 ?
C28 O1 Ca1 113.88(16) . . ?
C28 O1 C31 110.4(2) . . ?
C31 O1 Ca1 135.75(16) . . ?
C2 N1 Ca1 105.24(12) . . ?
C2 N1 C4 119.38(15) . . ?
C4 N1 Ca1 129.81(11) . . ?
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 121.09(17) . . ?
N1 C2 C3 123.71(18) . . ?
N1 C2 C3 123.71(18) . 4_575 ?
C3 C2 C1 115.20(18) . . ?
C3 C2 C1 115.20(18) 4_575 . ?
C3 C2 C3 0.0(2) . 4_575 ?
C2 C3 C2 131.0(2) . 4_575 ?
C2 C3 H3 113.5(3) . . ?
C2 C3 H3 113.5(3) 4_575 . ?
C3 C3 C2 0(10) 4_575 4_575 ?
C3 C3 C2 0(10) 4_575 . ?
C3 C3 H3 0(10) 4_575 . ?
C5 C4 N1 120.73(17) . . ?
C5 C4 C9 120.39(17) . . ?
C9 C4 N1 118.72(17) . . ?
C4 C5 C11 121.24(17) . . ?
C6 C5 C4 118.84(18) . . ?
C6 C5 C11 119.87(18) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.23(19) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C14 120.79(18) . . ?
C8 C9 C4 118.50(18) . . ?
C8 C9 C14 120.70(19) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C5 C11 C10 109.31(18) . . ?
C5 C11 H11 107.5 . . ?
C10 C11 H11 107.5 . . ?
C12 C11 C5 113.63(18) . . ?
C12 C11 C10 111.0(2) . . ?
C12 C11 H11 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C9 C14 C13 112.9(2) . . ?
C9 C14 H14 107.6 . . ?
C9 C14 C15 111.0(2) . . ?
C13 C14 H14 107.6 . . ?
C13 C14 C15 109.9(3) . . ?
C15 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Sn1 123.4(2) . . ?
C17 C16 C21 116.3(3) . . ?
C21 C16 Sn1 120.3(2) . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 122.5(3) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.0 . . ?
C20 C21 C16 121.9(3) . . ?
C20 C21 H21 119.0 . . ?
C23 C22 Sn1 123.33(16) . . ?
C27 C22 Sn1 120.13(16) . . ?
C27 C22 C23 116.4(2) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.1(2) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.6(3) . . ?
C26 C27 H27 119.2 . . ?
O1 C28 C32 104.5(3) . 4_575 ?
O1 C28 C32 104.5(3) . . ?
O1 C28 C29 104.8(3) . . ?
C32 C28 C32 146.7(6) . 4_575 ?
C29 C28 C32 80.1(3) . 4_575 ?
C29 C28 C32 107.7(4) . . ?
C33 C28 O1 109.4(3) . . ?
C33 C28 O1 109.4(3) 4_575 . ?
C33 C28 C32 109.1(5) 4_575 4_575 ?
C33 C28 C32 109.1(5) . . ?
C33 C28 C32 44.9(4) 4_575 . ?
C33 C28 C32 44.9(4) . 4_575 ?
C33 C28 C29 120.2(4) . . ?
C33 C28 C29 140.4(4) 4_575 . ?
C33 C28 C33 65.4(7) 4_575 . ?
H30A C30 H30B 109.0 . . ?
C31 C30 H30A 111.1 . . ?
C31 C30 H30B 111.1 . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
C29 C30 C31 103.5(8) . . ?
O1 C31 C30 103.8(3) . . ?
O1 C31 C30 103.8(3) . 4_575 ?
O1 C31 C34 108.20(15) . 4_575 ?
O1 C31 C34 108.20(16) . . ?
C30 C31 C30 13(2) . 4_575 ?
C34 C31 C30 106.6(11) 4_575 . ?
C34 C31 C30 118.5(10) 4_575 4_575 ?
C34 C31 C30 106.6(11) . 4_575 ?
C34 C31 C30 118.5(10) . . ?
C34 C31 C34 111.0(3) . 4_575 ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C29 C30 105.4(5) . . ?
C28 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
C30 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C28 C33 H33A 109(4) . . ?
C28 C33 H33B 109(4) . . ?
C28 C33 H33C 118(4) . . ?
H33A C33 H33B 103(6) . . ?
H33A C33 H33C 114(5) . . ?
H33B C33 H33C 103(5) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s20msh12-Cpd-12
_database_code_depnum_ccdc_archive 'CCDC 2003518'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H70 Mg N4 Sn'
_chemical_formula_sum            'C57.50 H77 Mg N4 Sn'
_chemical_formula_weight         967.23
_chemical_melting_point          ?
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'
Mg Mg 0.0486 0.0363 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   13.0529(2)
_cell_length_b                   18.2412(3)
_cell_length_c                   23.3362(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.143(2)
_cell_angle_gamma                90
_cell_volume                     5363.43(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24293
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      29.7070
_cell_measurement_theta_min      2.9850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.173
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59592
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.757
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11212
_reflns_number_total             13260
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         13260
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.027
_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)+(0.0258P)²+1.9494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          
;
The asymmetric unit comprises one molecule of the Mg-Sn containing complex 
plus a region of solvent in this structure. The latter equates 
to two methylcyclohexane molecules per unit cell. However, these straddle 
inversion centres and are disordered into at least 3 components. As such 
this region of electron density was treated using the solvent mask 
algorithm in Olex-2. Allowance for the solvent present has been made 
in the formula as presented.
;
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28), C32(H32), C35(H35)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C40(H40), C41(H41), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C54(H54)
3.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), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.20954(2) 0.60833(2) 0.60470(2) 0.02327(4) Uani 1 1 d . U . . .
Mg1 Mg 0.49561(4) 0.70578(3) 0.74507(2) 0.02059(10) Uani 1 1 d . U . . .
N1 N 0.64484(9) 0.74501(7) 0.75438(5) 0.0201(2) Uani 1 1 d . U . . .
N2 N 0.49522(10) 0.72390(7) 0.83147(5) 0.0225(3) Uani 1 1 d . U . . .
N3 N 0.42535(10) 0.61602(7) 0.69844(5) 0.0228(3) Uani 1 1 d . U . . .
N4 N 0.36377(10) 0.73044(7) 0.67603(5) 0.0252(3) Uani 1 1 d . U . . .
C1 C 0.77532(13) 0.84239(9) 0.79246(7) 0.0306(4) Uani 1 1 d . U . . .
H1A H 0.8366 0.8120 0.8071 0.046 Uiso 1 1 calc GR . . . .
H1B H 0.7802 0.8848 0.8174 0.046 Uiso 1 1 calc GR . . . .
H1C H 0.7720 0.8576 0.7526 0.046 Uiso 1 1 calc GR . . . .
C2 C 0.67664(11) 0.79970(8) 0.79287(6) 0.0211(3) Uani 1 1 d . U . . .
C3 C 0.62510(12) 0.82006(8) 0.83619(6) 0.0233(3) Uani 1 1 d . U . . .
H3 H 0.6453 0.8654 0.8538 0.028 Uiso 1 1 calc R . . . .
C4 C 0.54774(12) 0.78287(8) 0.85731(6) 0.0239(3) Uani 1 1 d . U . . .
C5 C 0.52644(15) 0.81374(10) 0.91348(7) 0.0352(4) Uani 1 1 d . U . . .
H5A H 0.4624 0.8423 0.9034 0.053 Uiso 1 1 calc GR . . . .
H5B H 0.5848 0.8443 0.9334 0.053 Uiso 1 1 calc GR . . . .
H5C H 0.5186 0.7742 0.9391 0.053 Uiso 1 1 calc GR . . . .
C6 C 0.71647(12) 0.72154(8) 0.72011(6) 0.0229(3) Uani 1 1 d . U . . .
C7 C 0.69914(13) 0.74298(10) 0.66068(7) 0.0311(4) Uani 1 1 d . U . . .
C8 C 0.77141(16) 0.71982(11) 0.62957(8) 0.0411(4) Uani 1 1 d . U . . .
H8 H 0.7623 0.7351 0.5905 0.049 Uiso 1 1 calc R . . . .
C9 C 0.85541(16) 0.67515(12) 0.65509(8) 0.0439(5) Uani 1 1 d . U . . .
H9 H 0.9022 0.6602 0.6334 0.053 Uiso 1 1 calc R . . . .
C10 C 0.87009(14) 0.65262(11) 0.71296(8) 0.0385(4) Uani 1 1 d . U . . .
H10 H 0.9267 0.6219 0.7300 0.046 Uiso 1 1 calc R . . . .
C11 C 0.80174(12) 0.67498(9) 0.74639(7) 0.0277(3) Uani 1 1 d . U . . .
C12 C 0.55026(19) 0.75717(16) 0.56899(9) 0.0662(7) Uani 1 1 d . U . . .
H12A H 0.5999 0.7514 0.5454 0.099 Uiso 1 1 calc GR . . . .
H12B H 0.4938 0.7891 0.5489 0.099 Uiso 1 1 calc GR . . . .
H12C H 0.5216 0.7102 0.5750 0.099 Uiso 1 1 calc GR . . . .
C13 C 0.60667(16) 0.79026(12) 0.62885(8) 0.0457(5) Uani 1 1 d . U . . .
H13 H 0.5560 0.7924 0.6533 0.055 Uiso 1 1 calc R . . . .
C14 C 0.6423(3) 0.86820(14) 0.62052(11) 0.0778(8) Uani 1 1 d . U . . .
H14A H 0.6706 0.8905 0.6586 0.117 Uiso 1 1 calc GR . . . .
H14B H 0.5827 0.8962 0.5985 0.117 Uiso 1 1 calc GR . . . .
H14C H 0.6960 0.8670 0.5992 0.117 Uiso 1 1 calc GR . . . .
C15 C 0.78329(18) 0.56615(11) 0.80696(9) 0.0498(5) Uani 1 1 d . U . . .
H15A H 0.7097 0.5632 0.7858 0.075 Uiso 1 1 calc GR . . . .
H15B H 0.7926 0.5482 0.8466 0.075 Uiso 1 1 calc GR . . . .
H15C H 0.8246 0.5370 0.7870 0.075 Uiso 1 1 calc GR . . . .
C16 C 0.81991(13) 0.64585(10) 0.80918(7) 0.0323(4) Uani 1 1 d . U . . .
H16 H 0.7766 0.6747 0.8294 0.039 Uiso 1 1 calc R . . . .
C17 C 0.93586(15) 0.65209(13) 0.84470(9) 0.0467(5) Uani 1 1 d . U . . .
H17A H 0.9783 0.6186 0.8289 0.070 Uiso 1 1 calc GR . . . .
H17B H 0.9418 0.6404 0.8855 0.070 Uiso 1 1 calc GR . . . .
H17C H 0.9604 0.7013 0.8419 0.070 Uiso 1 1 calc GR . . . .
C18 C 0.43356(13) 0.68259(9) 0.86345(7) 0.0291(3) Uani 1 1 d . U . . .
C19 C 0.32764(14) 0.70107(11) 0.85972(8) 0.0403(4) Uani 1 1 d . U . . .
C20 C 0.27284(18) 0.65908(17) 0.89193(11) 0.0649(7) Uani 1 1 d . U . . .
H20 H 0.205(2) 0.6739(14) 0.8887(10) 0.068(7) Uiso 1 1 d . . . . .
C21 C 0.3192(2) 0.60139(18) 0.92582(14) 0.0793(9) Uani 1 1 d . U . . .
H21 H 0.282(2) 0.5724(17) 0.9471(13) 0.107(10) Uiso 1 1 d . . . . .
C22 C 0.42228(19) 0.58178(15) 0.92781(11) 0.0592(6) Uani 1 1 d . U . . .
H22 H 0.4530(19) 0.5400(13) 0.9517(10) 0.067(7) Uiso 1 1 d . . . . .
C23 C 0.48115(14) 0.62141(10) 0.89671(8) 0.0355(4) Uani 1 1 d . U . . .
C24 C 0.18156(18) 0.73781(16) 0.77121(11) 0.0540(6) Uani 1 1 d . U . . .
H24A H 0.142(2) 0.7814(15) 0.7481(11) 0.077(8) Uiso 1 1 d . . . . .
H24B H 0.2088(19) 0.7034(14) 0.7440(10) 0.069(7) Uiso 1 1 d . . . . .
H24C H 0.1307(19) 0.7122(13) 0.7852(10) 0.065(7) Uiso 1 1 d . . . . .
C25 C 0.27147(15) 0.76431(12) 0.82299(9) 0.0452(5) Uani 1 1 d . U . . .
H25 H 0.3233 0.7898 0.8064 0.054 Uiso 1 1 calc R . . . .
C26 C 0.2277(2) 0.81994(17) 0.85976(13) 0.0839(9) Uani 1 1 d . U . . .
H26A H 0.1677 0.7992 0.8704 0.126 Uiso 1 1 calc GR . . . .
H26B H 0.2062 0.8636 0.8368 0.126 Uiso 1 1 calc GR . . . .
H26C H 0.2818 0.8319 0.8951 0.126 Uiso 1 1 calc GR . . . .
C27 C 0.61426(18) 0.51661(11) 0.91129(9) 0.0473(5) Uani 1 1 d . U . . .
H27A H 0.6134 0.5059 0.9514 0.071 Uiso 1 1 calc GR . . . .
H27B H 0.6823 0.5039 0.9056 0.071 Uiso 1 1 calc GR . . . .
H27C H 0.5600 0.4887 0.8845 0.071 Uiso 1 1 calc GR . . . .
C28 C 0.59374(14) 0.59869(9) 0.89917(7) 0.0331(4) Uani 1 1 d . U . . .
H28 H 0.6052 0.6089 0.8601 0.040 Uiso 1 1 calc R . . . .
C29 C 0.67580(16) 0.64273(12) 0.94445(9) 0.0464(5) Uani 1 1 d . U . . .
H29A H 0.6673 0.6939 0.9348 0.070 Uiso 1 1 calc GR . . . .
H29B H 0.7458 0.6273 0.9438 0.070 Uiso 1 1 calc GR . . . .
H29C H 0.6660 0.6348 0.9833 0.070 Uiso 1 1 calc GR . . . .
C30 C 0.34939(11) 0.65891(8) 0.66572(6) 0.0216(3) Uani 1 1 d . U . . .
C31 C 0.45514(14) 0.50134(9) 0.75367(7) 0.0348(4) Uani 1 1 d . U . . .
H31A H 0.5243 0.5167 0.7762 0.052 Uiso 1 1 calc GR . . . .
H31B H 0.4540 0.4490 0.7495 0.052 Uiso 1 1 calc GR . . . .
H31C H 0.4032 0.5160 0.7739 0.052 Uiso 1 1 calc GR . . . .
C32 C 0.42952(12) 0.53677(8) 0.69241(7) 0.0261(3) Uani 1 1 d . U . . .
H32 H 0.3600 0.5193 0.6693 0.031 Uiso 1 1 calc R . . . .
C33 C 0.51250(15) 0.51567(11) 0.66011(8) 0.0407(4) Uani 1 1 d . U . . .
H33A H 0.4919 0.5344 0.6203 0.061 Uiso 1 1 calc GR . . . .
H33B H 0.5180 0.4632 0.6590 0.061 Uiso 1 1 calc GR . . . .
H33C H 0.5799 0.5360 0.6806 0.061 Uiso 1 1 calc GR . . . .
C34 C 0.30223(17) 0.85535(10) 0.68048(9) 0.0470(5) Uani 1 1 d . U . . .
H34A H 0.2937 0.8465 0.7195 0.071 Uiso 1 1 calc GR . . . .
H34B H 0.2510 0.8910 0.6606 0.071 Uiso 1 1 calc GR . . . .
H34C H 0.3725 0.8735 0.6835 0.071 Uiso 1 1 calc GR . . . .
C35 C 0.28552(13) 0.78391(9) 0.64510(7) 0.0306(4) Uani 1 1 d . U . . .
H35 H 0.2145 0.7652 0.6436 0.037 Uiso 1 1 calc R . . . .
C36 C 0.29159(15) 0.79902(11) 0.58191(8) 0.0414(4) Uani 1 1 d . U . . .
H36A H 0.3561 0.8248 0.5829 0.062 Uiso 1 1 calc GR . . . .
H36B H 0.2319 0.8283 0.5618 0.062 Uiso 1 1 calc GR . . . .
H36C H 0.2906 0.7534 0.5612 0.062 Uiso 1 1 calc GR . . . .
C37 C 0.26036(12) 0.53682(9) 0.54468(7) 0.0260(3) Uani 1 1 d . U . . .
C38 C 0.21643(14) 0.46750(9) 0.53145(7) 0.0306(3) Uani 1 1 d . U . . .
H38 H 0.1657(15) 0.4486(10) 0.5523(8) 0.038(5) Uiso 1 1 d . . . . .
C39 C 0.24195(16) 0.42450(10) 0.48808(8) 0.0389(4) Uani 1 1 d . U . . .
H39 H 0.2112(17) 0.3796(12) 0.4809(9) 0.049(6) Uiso 1 1 d . . . . .
C40 C 0.31223(16) 0.44967(11) 0.45762(8) 0.0404(4) Uani 1 1 d . U . . .
H40 H 0.3289 0.4208 0.4285 0.049 Uiso 1 1 calc R . . . .
C41 C 0.35763(15) 0.51798(11) 0.47071(8) 0.0415(4) Uani 1 1 d . U . . .
H41 H 0.4057 0.5351 0.4506 0.050 Uiso 1 1 calc R . . . .
C42 C 0.33178(15) 0.56102(11) 0.51364(8) 0.0358(4) Uani 1 1 d . U . . .
H42 H 0.3606(18) 0.6085(12) 0.5213(10) 0.056(7) Uiso 1 1 d . . . . .
C43 C 0.08802(12) 0.66991(9) 0.54353(7) 0.0280(3) Uani 1 1 d . U . . .
C44 C 0.06494(14) 0.64969(10) 0.48399(7) 0.0372(4) Uani 1 1 d . U . . .
H44 H 0.1084 0.6161 0.4717 0.045 Uiso 1 1 calc R . . . .
C45 C -0.02161(16) 0.67879(12) 0.44274(8) 0.0466(5) Uani 1 1 d . U . . .
H45 H -0.0356 0.6647 0.4032 0.056 Uiso 1 1 calc R . . . .
C46 C -0.08646(15) 0.72811(12) 0.45989(8) 0.0454(5) Uani 1 1 d . U . . .
H46 H -0.1452 0.7469 0.4321 0.055 Uiso 1 1 calc R . . . .
C47 C -0.06496(14) 0.75008(11) 0.51829(9) 0.0430(5) Uani 1 1 d . U . . .
H47 H -0.1083 0.7844 0.5298 0.052 Uiso 1 1 calc R . . . .
C48 C 0.02207(13) 0.72074(10) 0.56015(8) 0.0359(4) Uani 1 1 d . U . . .
H48 H 0.0360 0.7354 0.5996 0.043 Uiso 1 1 calc R . . . .
C49 C 0.12533(13) 0.54888(9) 0.65712(7) 0.0285(3) Uani 1 1 d . U . . .
C50 C 0.02826(14) 0.51656(10) 0.62905(9) 0.0398(4) Uani 1 1 d . U . . .
H50 H 0.0016 0.5213 0.5882 0.048 Uiso 1 1 calc R . . . .
C51 C -0.02861(18) 0.47773(12) 0.66113(12) 0.0564(6) Uani 1 1 d . U . . .
H51 H -0.0931 0.4563 0.6418 0.068 Uiso 1 1 calc R . . . .
C52 C 0.0096(2) 0.47061(12) 0.72125(13) 0.0593(7) Uani 1 1 d . U . . .
H52 H -0.028(2) 0.4443(14) 0.7418(11) 0.072(8) Uiso 1 1 d . . . . .
C53 C 0.1039(2) 0.50296(12) 0.75043(11) 0.0518(6) Uani 1 1 d . U . . .
H53 H 0.1335(16) 0.5043(11) 0.7899(9) 0.043(6) Uiso 1 1 d . . . . .
C54 C 0.16238(15) 0.54238(10) 0.71838(8) 0.0360(4) Uani 1 1 d . U . . .
H54 H 0.2262 0.5643 0.7381 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C30 2.2030(14) . ?
Sn1 C37 2.1420(16) . ?
Sn1 C43 2.1524(15) . ?
Sn1 C49 2.1409(16) . ?
Mg1 N1 2.0328(13) . ?
Mg1 N2 2.0446(13) . ?
Mg1 N3 2.0456(13) . ?
Mg1 N4 2.0763(13) . ?
N1 C2 1.3340(18) . ?
N1 C6 1.4450(18) . ?
N2 C4 1.3322(19) . ?
N2 C18 1.4445(19) . ?
N3 C30 1.3353(19) . ?
N3 C32 1.4549(18) . ?
N4 C30 1.3311(19) . ?
N4 C35 1.460(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.507(2) . ?
C2 C3 1.403(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.408(2) . ?
C4 C5 1.518(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.401(2) . ?
C6 C11 1.407(2) . ?
C7 C8 1.397(2) . ?
C7 C13 1.511(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(2) . ?
C11 C16 1.518(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.523(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.524(3) . ?
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 1.527(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.528(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.403(2) . ?
C18 C23 1.408(2) . ?
C19 C20 1.394(3) . ?
C19 C25 1.508(3) . ?
C20 H20 0.91(2) . ?
C20 C21 1.360(4) . ?
C21 H21 0.95(3) . ?
C21 C22 1.381(3) . ?
C22 H22 0.97(2) . ?
C22 C23 1.390(3) . ?
C23 C28 1.514(3) . ?
C24 H24A 1.02(3) . ?
C24 H24B 1.02(3) . ?
C24 H24C 0.94(2) . ?
C24 C25 1.527(3) . ?
C25 H25 0.9800 . ?
C25 C26 1.533(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.534(2) . ?
C28 H28 0.9800 . ?
C28 C29 1.523(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.524(2) . ?
C32 H32 0.9800 . ?
C32 C33 1.522(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.527(2) . ?
C35 H35 0.9800 . ?
C35 C36 1.522(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.390(2) . ?
C37 C42 1.393(2) . ?
C38 H38 0.981(19) . ?
C38 C39 1.388(2) . ?
C39 H39 0.91(2) . ?
C39 C40 1.378(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.379(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.382(3) . ?
C42 H42 0.94(2) . ?
C43 C44 1.392(2) . ?
C43 C48 1.388(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.365(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.377(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.397(2) . ?
C48 H48 0.9300 . ?
C49 C50 1.396(2) . ?
C49 C54 1.389(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.380(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.367(4) . ?
C52 H52 0.91(3) . ?
C52 C53 1.374(4) . ?
C53 H53 0.90(2) . ?
C53 C54 1.399(3) . ?
C54 H54 0.9300 . ?

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
C37 Sn1 C30 109.38(6) . . ?
C37 Sn1 C43 100.64(6) . . ?
C43 Sn1 C30 123.56(6) . . ?
C49 Sn1 C30 107.77(6) . . ?
C49 Sn1 C37 110.98(6) . . ?
C49 Sn1 C43 104.12(6) . . ?
N1 Mg1 N2 94.98(5) . . ?
N1 Mg1 N3 128.51(5) . . ?
N1 Mg1 N4 125.70(5) . . ?
N2 Mg1 N3 122.53(6) . . ?
N2 Mg1 N4 121.01(6) . . ?
N3 Mg1 N4 66.12(5) . . ?
C2 N1 Mg1 117.14(10) . . ?
C2 N1 C6 117.50(12) . . ?
C6 N1 Mg1 125.24(9) . . ?
C4 N2 Mg1 116.32(10) . . ?
C4 N2 C18 118.53(12) . . ?
C18 N2 Mg1 124.78(10) . . ?
C30 N3 Mg1 89.88(9) . . ?
C30 N3 C32 124.61(12) . . ?
C32 N3 Mg1 145.48(10) . . ?
C30 N4 Mg1 88.69(9) . . ?
C30 N4 C35 121.22(13) . . ?
C35 N4 Mg1 149.26(10) . . ?
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 119.88(13) . . ?
N1 C2 C3 124.04(13) . . ?
C3 C2 C1 116.06(13) . . ?
C2 C3 H3 114.8 . . ?
C2 C3 C4 130.35(14) . . ?
C4 C3 H3 114.8 . . ?
N2 C4 C3 124.18(13) . . ?
N2 C4 C5 120.12(14) . . ?
C3 C4 C5 115.70(14) . . ?
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 120.30(14) . . ?
C7 C6 C11 120.31(14) . . ?
C11 C6 N1 119.36(13) . . ?
C6 C7 C13 123.20(14) . . ?
C8 C7 C6 118.24(16) . . ?
C8 C7 C13 118.56(15) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.73(17) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.62(16) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.16(17) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C16 122.57(13) . . ?
C10 C11 C6 118.87(15) . . ?
C10 C11 C16 118.52(15) . . ?
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 110.93(17) . . ?
C7 C13 H13 108.1 . . ?
C7 C13 C14 111.35(19) . . ?
C12 C13 H13 108.1 . . ?
C12 C13 C14 110.07(18) . . ?
C14 C13 H13 108.1 . . ?
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 C15 109.38(15) . . ?
C11 C16 H16 108.2 . . ?
C11 C16 C17 112.35(15) . . ?
C15 C16 H16 108.2 . . ?
C15 C16 C17 110.25(16) . . ?
C17 C16 H16 108.2 . . ?
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 121.04(15) . . ?
C19 C18 C23 120.68(16) . . ?
C23 C18 N2 118.24(14) . . ?
C18 C19 C25 122.93(16) . . ?
C20 C19 C18 118.1(2) . . ?
C20 C19 C25 119.00(18) . . ?
C19 C20 H20 114.7(16) . . ?
C21 C20 C19 121.7(2) . . ?
C21 C20 H20 123.6(16) . . ?
C20 C21 H21 121.6(19) . . ?
C20 C21 C22 120.1(2) . . ?
C22 C21 H21 118.2(19) . . ?
C21 C22 H22 118.5(15) . . ?
C21 C22 C23 121.0(2) . . ?
C23 C22 H22 120.6(15) . . ?
C18 C23 C28 121.49(15) . . ?
C22 C23 C18 118.41(18) . . ?
C22 C23 C28 120.10(18) . . ?
H24A C24 H24B 111.1(19) . . ?
H24A C24 H24C 105(2) . . ?
H24B C24 H24C 108(2) . . ?
C25 C24 H24A 110.4(14) . . ?
C25 C24 H24B 111.5(14) . . ?
C25 C24 H24C 110.5(14) . . ?
C19 C25 C24 111.51(19) . . ?
C19 C25 H25 107.7 . . ?
C19 C25 C26 112.66(19) . . ?
C24 C25 H25 107.7 . . ?
C24 C25 C26 109.32(19) . . ?
C26 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C23 C28 C27 113.29(16) . . ?
C23 C28 H28 107.2 . . ?
C23 C28 C29 112.45(15) . . ?
C27 C28 H28 107.2 . . ?
C29 C28 C27 109.25(16) . . ?
C29 C28 H28 107.2 . . ?
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 . . ?
N3 C30 Sn1 119.36(10) . . ?
N4 C30 Sn1 125.54(11) . . ?
N4 C30 N3 114.99(13) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
N3 C32 C31 109.58(13) . . ?
N3 C32 H32 108.8 . . ?
N3 C32 C33 110.40(14) . . ?
C31 C32 H32 108.8 . . ?
C33 C32 C31 110.32(14) . . ?
C33 C32 H32 108.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
N4 C35 C34 108.67(13) . . ?
N4 C35 H35 108.5 . . ?
N4 C35 C36 113.15(14) . . ?
C34 C35 H35 108.5 . . ?
C36 C35 C34 109.45(15) . . ?
C36 C35 H35 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Sn1 121.28(12) . . ?
C38 C37 C42 117.78(15) . . ?
C42 C37 Sn1 120.69(12) . . ?
C37 C38 H38 120.2(11) . . ?
C39 C38 C37 120.83(16) . . ?
C39 C38 H38 119.0(11) . . ?
C38 C39 H39 117.8(14) . . ?
C40 C39 C38 120.45(18) . . ?
C40 C39 H39 121.8(13) . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.49(17) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.10(17) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 118.8(14) . . ?
C41 C42 C37 121.33(17) . . ?
C41 C42 H42 119.8(14) . . ?
C44 C43 Sn1 116.96(13) . . ?
C48 C43 Sn1 124.53(12) . . ?
C48 C43 C44 117.88(15) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.11(18) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.32(18) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.02(17) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 119.91(18) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 120.74(17) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 Sn1 118.97(13) . . ?
C54 C49 Sn1 122.58(13) . . ?
C54 C49 C50 118.44(16) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.9(2) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.1(2) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.4(16) . . ?
C51 C52 C53 120.5(2) . . ?
C53 C52 H52 120.2(16) . . ?
C52 C53 H53 127.4(13) . . ?
C52 C53 C54 119.9(2) . . ?
C54 C53 H53 112.6(14) . . ?
C49 C54 C53 120.1(2) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 318.1 51.7 ?
2 0.000 0.500 0.000 318.1 51.7 ?
3 0.257 -0.022 0.807 18.0 0.0 ?
4 0.257 0.522 0.307 18.0 0.0 ?
5 0.743 0.022 0.193 18.0 0.0 ?
6 0.743 0.478 0.693 18.0 0.0 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s20msh7-Cpd-11
_database_code_depnum_ccdc_archive 'CCDC 2003517'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_audit_creation_date             2020-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C44 H48 Sn3)'
_chemical_formula_sum            'C176 H192 Sn12'
_chemical_formula_weight         3731.56
_chemical_melting_point          ?
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'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   20.3538(2)
_cell_length_b                   10.40690(10)
_cell_length_c                   20.6522(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.4180(10)
_cell_angle_gamma                90
_cell_volume                     4014.21(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    26478
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9370
_cell_measurement_theta_min      4.3240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54559
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.134
_diffrn_reflns_theta_min         4.312
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(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 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7434
_reflns_number_total             8008
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8008
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+2.9489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0898
_refine_special_details          
;
The methyl groups attached to C19 were modelled to take account of 
50:50 disorder. Distance and ADP restraints were employed in this 
disordered region.
;
_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
 C20A-C19 \\sim C20B-C19 \\sim C21A-C19 \\sim C21B-C19 \\sim C22A-C19 \\sim
C22B-C19
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C20B \\sim C21B \\sim C22B \\sim C20A \\sim C21A \\sim C22A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: C20B(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C21B(0.5) H21A(0.5)
 H21B(0.5) H21C(0.5) C22B(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C20A(0.5)
 H20D(0.5) H20E(0.5) H20F(0.5) C21A(0.5) H21D(0.5) H21E(0.5) H21F(0.5)
 C22A(0.5) H22D(0.5) H22E(0.5) H22F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
5.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C20B(H20A,H20B,
 H20C), C21B(H21A,H21B,H21C), C22B(H22A,H22B,H22C), C20A(H20D,H20E,H20F),
 C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.78790(2) 0.47339(2) 0.54321(2) 0.02671(7) Uani 1 1 d . . . . .
Sn2 Sn 0.76648(2) 0.59199(2) 0.41485(2) 0.02517(7) Uani 1 1 d . . . . .
Sn3 Sn 0.70910(2) 0.41242(2) 0.30729(2) 0.02909(7) Uani 1 1 d . . . . .
C1 C 0.82910(18) 0.2798(3) 0.55781(16) 0.0283(6) Uani 1 1 d . . . . .
C2 C 0.8947(2) 0.2469(4) 0.55556(19) 0.0351(7) Uani 1 1 d . . . . .
H2 H 0.9203 0.3088 0.5428 0.042 Uiso 1 1 calc R U . . .
C3 C 0.9224(2) 0.1236(4) 0.5719(2) 0.0402(8) Uani 1 1 d . . . . .
H3 H 0.9661 0.1036 0.5701 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8852(2) 0.0311(4) 0.5909(2) 0.0408(8) Uani 1 1 d . . . . .
H4 H 0.9041 -0.0511 0.6026 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8196(2) 0.0606(4) 0.5923(2) 0.0413(8) Uani 1 1 d . . . . .
H5 H 0.7940 -0.0023 0.6045 0.050 Uiso 1 1 calc R U . . .
C6 C 0.7917(2) 0.1836(3) 0.57580(18) 0.0335(7) Uani 1 1 d . . . . .
H6 H 0.7474 0.2022 0.5767 0.040 Uiso 1 1 calc R U . . .
C7 C 0.69418(18) 0.4584(3) 0.56647(19) 0.0319(7) Uani 1 1 d . . . . .
C8 C 0.6291(2) 0.4143(4) 0.5155(2) 0.0407(8) Uani 1 1 d . . . . .
H8 H 0.6253 0.3970 0.4700 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5704(2) 0.3964(4) 0.5325(3) 0.0485(10) Uani 1 1 d . . . . .
H9 H 0.5276 0.3664 0.4984 0.058 Uiso 1 1 calc R U . . .
C10 C 0.5750(2) 0.4229(4) 0.5996(3) 0.0520(11) Uani 1 1 d . . . . .
H10 H 0.5352 0.4115 0.6105 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6391(3) 0.4664(4) 0.6510(3) 0.0490(10) Uani 1 1 d . . . . .
H11 H 0.6423 0.4839 0.6963 0.059 Uiso 1 1 calc R U . . .
C12 C 0.6984(2) 0.4838(4) 0.6344(2) 0.0373(8) Uani 1 1 d . . . . .
H12 H 0.7413 0.5125 0.6689 0.045 Uiso 1 1 calc R U . . .
C13 C 0.86546(19) 0.5815(3) 0.62849(16) 0.0283(7) Uani 1 1 d . . . . .
C14 C 0.93615(19) 0.5417(4) 0.66029(19) 0.0348(7) Uani 1 1 d . . . . .
H14 H 0.9499 0.4660 0.6452 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9871(2) 0.6125(5) 0.7142(2) 0.0491(10) Uani 1 1 d . . . . .
H15 H 1.0342 0.5840 0.7352 0.059 Uiso 1 1 calc R U . . .
C16 C 0.9668(3) 0.7255(5) 0.7363(2) 0.0502(10) Uani 1 1 d . . . . .
H16 H 1.0004 0.7737 0.7721 0.060 Uiso 1 1 calc R U . . .
C17 C 0.8969(3) 0.7667(4) 0.7053(2) 0.0457(9) Uani 1 1 d . . . . .
H17 H 0.8834 0.8426 0.7204 0.055 Uiso 1 1 calc R U . . .
C18 C 0.8463(2) 0.6953(4) 0.65135(18) 0.0352(7) Uani 1 1 d . . . . .
H18 H 0.7992 0.7241 0.6305 0.042 Uiso 1 1 calc R U . . .
C19 C 0.87176(18) 0.6528(4) 0.42000(17) 0.0381(8) Uani 1 1 d D . . . .
C23 C 0.69254(19) 0.7544(3) 0.40058(18) 0.0310(7) Uani 1 1 d . . . . .
C24 C 0.6222(3) 0.7055(5) 0.3987(4) 0.080(2) Uani 1 1 d . . . . .
H24A H 0.6015 0.6469 0.3600 0.121 Uiso 1 1 calc R U . . .
H24B H 0.5902 0.7766 0.3929 0.121 Uiso 1 1 calc R U . . .
H24C H 0.6300 0.6620 0.4422 0.121 Uiso 1 1 calc R U . . .
C25 C 0.6817(4) 0.8273(6) 0.3334(3) 0.080(2) Uani 1 1 d . . . . .
H25A H 0.7270 0.8588 0.3360 0.119 Uiso 1 1 calc R U . . .
H25B H 0.6499 0.8983 0.3282 0.119 Uiso 1 1 calc R U . . .
H25C H 0.6614 0.7708 0.2936 0.119 Uiso 1 1 calc R U . . .
C26 C 0.7255(3) 0.8473(6) 0.4622(3) 0.0679(16) Uani 1 1 d . . . . .
H26A H 0.7370 0.8019 0.5058 0.102 Uiso 1 1 calc R U . . .
H26B H 0.6919 0.9145 0.4585 0.102 Uiso 1 1 calc R U . . .
H26C H 0.7683 0.8839 0.4610 0.102 Uiso 1 1 calc R U . . .
C27 C 0.66671(19) 0.4882(4) 0.20165(17) 0.0324(7) Uani 1 1 d . . . . .
C28 C 0.6820(2) 0.6099(4) 0.1835(2) 0.0373(8) Uani 1 1 d . . . . .
H28 H 0.7128 0.6633 0.2186 0.045 Uiso 1 1 calc R U . . .
C29 C 0.6526(2) 0.6536(4) 0.1145(2) 0.0417(8) Uani 1 1 d . . . . .
H29 H 0.6625 0.7364 0.1040 0.050 Uiso 1 1 calc R U . . .
C30 C 0.6087(2) 0.5749(5) 0.0615(2) 0.0467(9) Uani 1 1 d . . . . .
H30 H 0.5894 0.6038 0.0150 0.056 Uiso 1 1 calc R U . . .
C31 C 0.5935(3) 0.4532(5) 0.0775(2) 0.0548(12) Uani 1 1 d . . . . .
H31 H 0.5640 0.3996 0.0417 0.066 Uiso 1 1 calc R U . . .
C32 C 0.6221(2) 0.4097(4) 0.1472(2) 0.0450(10) Uani 1 1 d . . . . .
H32 H 0.6113 0.3273 0.1574 0.054 Uiso 1 1 calc R U . . .
C33 C 0.78850(18) 0.2732(3) 0.31153(17) 0.0295(6) Uani 1 1 d . . . . .
C34 C 0.8073(2) 0.2600(4) 0.25429(18) 0.0359(7) Uani 1 1 d . . . . .
H34 H 0.7849 0.3105 0.2144 0.043 Uiso 1 1 calc R U . . .
C35 C 0.8595(2) 0.1720(4) 0.2558(2) 0.0431(9) Uani 1 1 d . . . . .
H35 H 0.8710 0.1629 0.2168 0.052 Uiso 1 1 calc R U . . .
C36 C 0.8939(2) 0.0988(4) 0.3148(3) 0.0489(10) Uani 1 1 d . . . . .
H36 H 0.9289 0.0405 0.3159 0.059 Uiso 1 1 calc R U . . .
C37 C 0.8766(3) 0.1113(5) 0.3727(2) 0.0517(10) Uani 1 1 d . . . . .
H37 H 0.9002 0.0618 0.4128 0.062 Uiso 1 1 calc R U . . .
C38 C 0.8238(2) 0.1982(4) 0.3712(2) 0.0415(8) Uani 1 1 d . . . . .
H38 H 0.8121 0.2061 0.4102 0.050 Uiso 1 1 calc R U . . .
C39 C 0.62282(18) 0.3133(4) 0.3213(2) 0.0354(7) Uani 1 1 d . . . . .
C40 C 0.5558(2) 0.3705(5) 0.3000(3) 0.0509(10) Uani 1 1 d . . . . .
H40 H 0.5469 0.4485 0.2761 0.061 Uiso 1 1 calc R U . . .
C41 C 0.5015(2) 0.3107(6) 0.3145(3) 0.0620(13) Uani 1 1 d . . . . .
H41 H 0.4572 0.3507 0.3013 0.074 Uiso 1 1 calc R U . . .
C42 C 0.5129(3) 0.1934(6) 0.3480(3) 0.0653(14) Uani 1 1 d . . . . .
H42 H 0.4762 0.1530 0.3562 0.078 Uiso 1 1 calc R U . . .
C43 C 0.5785(3) 0.1371(6) 0.3689(4) 0.0765(18) Uani 1 1 d . . . . .
H43 H 0.5868 0.0586 0.3923 0.092 Uiso 1 1 calc R U . . .
C44 C 0.6335(3) 0.1962(5) 0.3556(3) 0.0590(13) Uani 1 1 d . . . . .
H44 H 0.6779 0.1562 0.3699 0.071 Uiso 1 1 calc R U . . .
C20B C 0.8701(6) 0.6939(14) 0.3488(4) 0.061(2) Uani 0.5 1 d D U P A 1
H20A H 0.8489 0.6270 0.3148 0.092 Uiso 0.5 1 calc R U P A 1
H20B H 0.9181 0.7095 0.3528 0.092 Uiso 0.5 1 calc R U P A 1
H20C H 0.8423 0.7711 0.3337 0.092 Uiso 0.5 1 calc R U P A 1
C21B C 0.9208(4) 0.5353(8) 0.4477(6) 0.059(2) Uani 0.5 1 d D U P A 1
H21A H 0.9259 0.5164 0.4950 0.089 Uiso 0.5 1 calc R U P A 1
H21B H 0.9670 0.5536 0.4476 0.089 Uiso 0.5 1 calc R U P A 1
H21C H 0.9002 0.4627 0.4179 0.089 Uiso 0.5 1 calc R U P A 1
C22B C 0.9024(7) 0.7532(10) 0.4780(5) 0.046(3) Uani 0.5 1 d D U P A 1
H22A H 0.8727 0.8284 0.4657 0.069 Uiso 0.5 1 calc R U P A 1
H22B H 0.9500 0.7755 0.4832 0.069 Uiso 0.5 1 calc R U P A 1
H22C H 0.9038 0.7188 0.5217 0.069 Uiso 0.5 1 calc R U P A 1
C20A C 0.8593(5) 0.7581(9) 0.3641(4) 0.060(3) Uani 0.5 1 d D U P A 2
H20D H 0.8287 0.7257 0.3186 0.089 Uiso 0.5 1 calc R U P A 2
H20E H 0.9044 0.7832 0.3633 0.089 Uiso 0.5 1 calc R U P A 2
H20F H 0.8372 0.8312 0.3755 0.089 Uiso 0.5 1 calc R U P A 2
C21A C 0.9066(4) 0.5452(8) 0.3946(6) 0.053(2) Uani 0.5 1 d D U P A 2
H21D H 0.9212 0.4775 0.4290 0.080 Uiso 0.5 1 calc R U P A 2
H21E H 0.9477 0.5782 0.3883 0.080 Uiso 0.5 1 calc R U P A 2
H21F H 0.8728 0.5122 0.3505 0.080 Uiso 0.5 1 calc R U P A 2
C22A C 0.9209(6) 0.7098(12) 0.4908(5) 0.044(3) Uani 0.5 1 d D U P A 2
H22D H 0.8941 0.7681 0.5070 0.066 Uiso 0.5 1 calc R U P A 2
H22E H 0.9594 0.7551 0.4853 0.066 Uiso 0.5 1 calc R U P A 2
H22F H 0.9400 0.6420 0.5246 0.066 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Sn2 2.7968(3) . ?
Sn1 C1 2.156(3) . ?
Sn1 C7 2.150(3) . ?
Sn1 C13 2.156(3) . ?
Sn2 Sn3 2.7800(3) . ?
Sn2 C19 2.196(3) . ?
Sn2 C23 2.203(3) . ?
Sn3 C27 2.152(3) . ?
Sn3 C33 2.146(3) . ?
Sn3 C39 2.153(3) . ?
C1 C2 1.397(5) . ?
C1 C6 1.395(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.402(5) . ?
C7 C12 1.396(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(5) . ?
C13 C18 1.387(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(5) . ?
C18 H18 0.9300 . ?
C19 C20B 1.519(5) . ?
C19 C21B 1.538(5) . ?
C19 C22B 1.524(5) . ?
C19 C20A 1.538(5) . ?
C19 C21A 1.525(5) . ?
C19 C22A 1.525(5) . ?
C23 C24 1.506(6) . ?
C23 C25 1.518(6) . ?
C23 C26 1.524(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.391(6) . ?
C27 C32 1.395(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.396(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(5) . ?
C33 C38 1.392(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.369(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.380(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.396(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(6) . ?
C39 C44 1.382(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.400(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.362(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.397(6) . ?
C44 H44 0.9300 . ?
C20B H20A 0.9600 . ?
C20B H20B 0.9600 . ?
C20B H20C 0.9600 . ?
C21B H21A 0.9600 . ?
C21B H21B 0.9600 . ?
C21B H21C 0.9600 . ?
C22B H22A 0.9600 . ?
C22B H22B 0.9600 . ?
C22B H22C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?

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
C1 Sn1 Sn2 116.76(8) . . ?
C7 Sn1 Sn2 115.21(9) . . ?
C7 Sn1 C1 103.37(13) . . ?
C7 Sn1 C13 106.37(14) . . ?
C13 Sn1 Sn2 109.37(9) . . ?
C13 Sn1 C1 104.80(12) . . ?
Sn3 Sn2 Sn1 108.569(9) . . ?
C19 Sn2 Sn1 107.44(9) . . ?
C19 Sn2 Sn3 108.92(9) . . ?
C19 Sn2 C23 112.77(14) . . ?
C23 Sn2 Sn1 107.83(9) . . ?
C23 Sn2 Sn3 111.16(9) . . ?
C27 Sn3 Sn2 115.83(10) . . ?
C27 Sn3 C39 106.99(14) . . ?
C33 Sn3 Sn2 110.54(9) . . ?
C33 Sn3 C27 106.30(13) . . ?
C33 Sn3 C39 108.21(14) . . ?
C39 Sn3 Sn2 108.69(9) . . ?
C2 C1 Sn1 123.3(3) . . ?
C6 C1 Sn1 119.0(3) . . ?
C6 C1 C2 117.5(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 Sn1 120.9(3) . . ?
C12 C7 Sn1 120.3(3) . . ?
C12 C7 C8 118.6(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 Sn1 121.1(3) . . ?
C14 C13 C18 118.2(3) . . ?
C18 C13 Sn1 120.6(3) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.6(4) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20B C19 Sn2 112.9(4) . . ?
C20B C19 C21B 110.2(7) . . ?
C21B C19 Sn2 105.4(4) . . ?
C22B C19 Sn2 108.8(6) . . ?
C22B C19 C20B 114.4(8) . . ?
C22B C19 C21B 104.5(7) . . ?
C20A C19 Sn2 107.6(4) . . ?
C21A C19 Sn2 110.5(4) . . ?
C21A C19 C20A 103.0(6) . . ?
C21A C19 C22A 113.5(6) . . ?
C22A C19 Sn2 114.4(6) . . ?
C22A C19 C20A 106.9(7) . . ?
C24 C23 Sn2 109.7(3) . . ?
C24 C23 C25 110.7(5) . . ?
C24 C23 C26 109.5(4) . . ?
C25 C23 Sn2 110.4(3) . . ?
C25 C23 C26 107.6(4) . . ?
C26 C23 Sn2 108.9(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Sn3 124.4(3) . . ?
C28 C27 C32 117.4(3) . . ?
C32 C27 Sn3 118.3(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C34 C33 Sn3 119.4(3) . . ?
C34 C33 C38 118.5(3) . . ?
C38 C33 Sn3 122.0(3) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(4) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 120.4(4) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 Sn3 120.2(3) . . ?
C44 C39 Sn3 121.4(3) . . ?
C44 C39 C40 118.3(4) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(5) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(5) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.3(5) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(6) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 C43 120.9(5) . . ?
C39 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C19 C20B H20A 109.5 . . ?
C19 C20B H20B 109.5 . . ?
C19 C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C19 C21B H21A 109.5 . . ?
C19 C21B H21B 109.5 . . ?
C19 C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C19 C22B H22A 109.5 . . ?
C19 C22B H22B 109.5 . . ?
C19 C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19 C22A H22D 109.5 . . ?
C19 C22A H22E 109.5 . . ?
C19 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 C1 C2 C3 173.7(3) . . . . ?
Sn1 C1 C6 C5 -173.7(3) . . . . ?
Sn1 C7 C8 C9 175.4(3) . . . . ?
Sn1 C7 C12 C11 -175.9(3) . . . . ?
Sn1 C13 C14 C15 178.4(3) . . . . ?
Sn1 C13 C18 C17 -178.4(3) . . . . ?
Sn3 C27 C28 C29 -179.5(3) . . . . ?
Sn3 C27 C32 C31 -179.5(4) . . . . ?
Sn3 C33 C34 C35 179.0(3) . . . . ?
Sn3 C33 C38 C37 -178.2(4) . . . . ?
Sn3 C39 C40 C41 -174.7(4) . . . . ?
Sn3 C39 C44 C43 175.3(5) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C1 C6 C5 1.4(5) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C6 C1 C2 C3 -1.2(5) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C8 C7 C12 C11 -0.4(6) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C11 C12 C7 0.3(6) . . . . ?
C12 C7 C8 C9 0.0(6) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C13 C18 C17 -0.5(5) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C16 C17 C18 C13 0.4(6) . . . . ?
C18 C13 C14 C15 0.5(5) . . . . ?
C27 C28 C29 C30 -2.0(6) . . . . ?
C28 C27 C32 C31 -0.9(7) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C29 C30 C31 C32 0.3(8) . . . . ?
C30 C31 C32 C27 -0.3(8) . . . . ?
C32 C27 C28 C29 2.0(6) . . . . ?
C33 C34 C35 C36 -1.2(6) . . . . ?
C34 C33 C38 C37 -0.4(6) . . . . ?
C34 C35 C36 C37 0.5(7) . . . . ?
C35 C36 C37 C38 0.3(8) . . . . ?
C36 C37 C38 C33 -0.3(7) . . . . ?
C38 C33 C34 C35 1.2(6) . . . . ?
C39 C40 C41 C42 -1.9(8) . . . . ?
C40 C39 C44 C43 -0.5(8) . . . . ?
C40 C41 C42 C43 1.9(9) . . . . ?
C41 C42 C43 C44 -1.1(10) . . . . ?
C42 C43 C44 C39 0.5(10) . . . . ?
C44 C39 C40 C41 1.2(7) . . . . ?

