# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_s18msh155-cpd-3
_database_code_depnum_ccdc_archive 'CCDC 1951246'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-09-03 deposited with the CCDC.	2019-10-03 downloaded from the CCDC.
;
_audit_creation_date             2018-10-22
_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         'C76 H98 Ca2 N4 Sn, 0.5(C6 H14), C7 H8'
_chemical_formula_sum            'C86 H113 Ca2 N4 Sn'
_chemical_formula_weight         1401.65
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.4972(2)
_cell_length_b                   15.15460(10)
_cell_length_c                   24.4653(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.5230(10)
_cell_angle_gamma                90
_cell_volume                     7926.00(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47882
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0220
_cell_measurement_theta_min      3.4220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.022
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.872
_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    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.064
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            110586
_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         73.086
_diffrn_reflns_theta_min         3.409
_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 0.996
_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                14145
_reflns_number_total             15819
_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         0.690
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.049
_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     892
_refine_ls_number_reflns         15819
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.055
_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)+(0.0440P)²+4.2518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0870
_refine_special_details          
;
The asymmetric unit contains one molecule of the organometallic 
complex, one molecule of toluene and one molecule of hexane with 
half site-occupancy. The latter is disordered with itself about 
a crystallographic inversion centre -- and was ultimately modelled 
using the FragmentDB plugin for Olex2 (a GUI-specific implementation 
of the invaluable DSR refinement package by Kratzert et al. ref). 
The hydride (H1) in the main feature was located and refined 
without restraints.
;
_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
 C84-C83 = C85-C84 = C87-C86 = C86-C85 = C88-C87
 1.54 with sigma of 0.01
 C83-C84 \\sim C84-C85 \\sim C85-C86 \\sim C86-C87 \\sim C87-C88
 with sigma of 0.02
 C83-C85 \\sim C85-C87 \\sim C84-C86 \\sim C86-C88
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01
C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.01
C83 \\sim C88: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C83, C84, C85, C86, C87, C88
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C83(0.5) H83A(0.5) H83B(0.5) H83C(0.5) C84(0.5) H84A(0.5)
 H84B(0.5) C85(0.5) H85A(0.5) H85B(0.5) C86(0.5) H86A(0.5) H86B(0.5) C87(0.5)
 H87A(0.5) H87B(0.5) C88(0.5) H88A(0.5) H88B(0.5) H88C(0.5)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28), C41(H41), C44(H44), C53(H53), C56(H56)
6.b Secondary CH2 refined with riding coordinates:
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C012(H012), C20(H20), C21(H21), C22(H22),
 C36(H36), C37(H37), C38(H38), C48(H48), C49(H49), C50(H50), C59(H59), C60(H60),
  C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68),
 C69(H69), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C77(H77), C78(H78),
  C79(H79), C80(H80), C81(H81)
6.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), C30(H30A,H30B,H30C), C33(H33A,
 H33B,H33C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C57(H57A,H57B,H57C), C83(H83A,H83B,H83C), C88(H88A,H88B,H88C), C82(H82A,
 H82B,H82C)
;
_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 0.48867(2) 0.53756(2) 0.69588(2) 0.03153(5) Uani 1 1 d . . . . .
Ca1 Ca 0.60965(2) 0.78554(2) 0.72862(2) 0.02597(8) Uani 1 1 d . . . . .
H1 H 0.5347(11) 0.7656(16) 0.7537(10) 0.040(6) Uiso 1 1 d . . . . .
Ca2 Ca 0.46226(2) 0.69675(3) 0.76901(2) 0.02997(8) Uani 1 1 d . . . . .
N1 N 0.66954(7) 0.89432(10) 0.79612(7) 0.0264(3) Uani 1 1 d . . . . .
N2 N 0.60210(7) 0.89975(10) 0.66208(7) 0.0280(3) Uani 1 1 d . . . . .
N3 N 0.38708(8) 0.79499(13) 0.77117(8) 0.0378(4) Uani 1 1 d . . . . .
N4 N 0.45101(8) 0.64124(12) 0.85282(7) 0.0344(4) Uani 1 1 d . . . . .
C1 C 0.69591(10) 1.04401(13) 0.83997(9) 0.0356(4) Uani 1 1 d . . . . .
H1A H 0.6656 1.0664 0.8533 0.053 Uiso 1 1 calc GR . . . .
H1B H 0.7139 1.0922 0.8271 0.053 Uiso 1 1 calc GR . . . .
H1C H 0.7282 1.0134 0.8724 0.053 Uiso 1 1 calc GR . . . .
C2 C 0.66427(9) 0.98086(12) 0.78795(8) 0.0278(4) Uani 1 1 d . . . . .
C3 C 0.63001(9) 1.02161(12) 0.73204(9) 0.0309(4) Uani 1 1 d . . . . .
H3 H 0.6245 1.0821 0.7338 0.037 Uiso 1 1 calc R . . . .
C4 C 0.60304(9) 0.98548(13) 0.67433(9) 0.0303(4) Uani 1 1 d . . . . .
C5 C 0.57278(12) 1.05066(14) 0.62341(10) 0.0428(5) Uani 1 1 d . . . . .
H5A H 0.5934 1.0480 0.5968 0.064 Uiso 1 1 calc GR . . . .
H5B H 0.5764 1.1092 0.6395 0.064 Uiso 1 1 calc GR . . . .
H5C H 0.5294 1.0361 0.6017 0.064 Uiso 1 1 calc GR . . . .
C6 C 0.70663(9) 0.85723(12) 0.85371(8) 0.0293(4) Uani 1 1 d . . . . .
C7 C 0.76440(9) 0.81750(13) 0.86252(9) 0.0331(4) Uani 1 1 d . . . . .
C8 C 0.79704(10) 0.77099(15) 0.91540(11) 0.0457(5) Uani 1 1 d . . . . .
H8 H 0.8346 0.7438 0.9212 0.055 Uiso 1 1 calc R . . . .
C9 C 0.77491(11) 0.76434(18) 0.95937(11) 0.0515(6) Uani 1 1 d . . . . .
H9 H 0.7973 0.7327 0.9943 0.062 Uiso 1 1 calc R . . . .
C10 C 0.71954(11) 0.80480(17) 0.95121(10) 0.0458(5) Uani 1 1 d . . . . .
H10 H 0.7052 0.8007 0.9813 0.055 Uiso 1 1 calc R . . . .
C11 C 0.68412(10) 0.85199(14) 0.89875(9) 0.0359(4) Uani 1 1 d . . . . .
C012 C 0.40147(11) 0.76893(17) 0.87366(10) 0.0451(5) Uani 1 1 d . . . . .
H012 H 0.3977 0.7975 0.9056 0.054 Uiso 1 1 calc R . . . .
C12 C 0.82056(12) 0.91862(15) 0.81959(13) 0.0510(6) Uani 1 1 d . . . . .
H12A H 0.7896 0.9637 0.8124 0.076 Uiso 1 1 calc GR . . . .
H12B H 0.8374 0.9228 0.7900 0.076 Uiso 1 1 calc GR . . . .
H12C H 0.8536 0.9263 0.8589 0.076 Uiso 1 1 calc GR . . . .
C13 C 0.79057(9) 0.82800(13) 0.81547(10) 0.0358(4) Uani 1 1 d . . . . .
H13 H 0.7553 0.8239 0.7759 0.043 Uiso 1 1 calc R . . . .
C14 C 0.83803(11) 0.75720(16) 0.81801(13) 0.0496(6) Uani 1 1 d . . . . .
H14A H 0.8753 0.7639 0.8543 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.8481 0.7635 0.7840 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.8204 0.6998 0.8173 0.074 Uiso 1 1 calc GR . . . .
C15 C 0.57635(12) 0.8268(2) 0.89436(12) 0.0544(6) Uani 1 1 d . . . . .
H15A H 0.5717 0.7810 0.8657 0.082 Uiso 1 1 calc GR . . . .
H15B H 0.5367 0.8550 0.8845 0.082 Uiso 1 1 calc GR . . . .
H15C H 0.5909 0.8017 0.9339 0.082 Uiso 1 1 calc GR . . . .
C16 C 0.62367(11) 0.89495(17) 0.89284(11) 0.0459(5) Uani 1 1 d . . . . .
H16 H 0.6054 0.9254 0.8540 0.055 Uiso 1 1 calc R . . . .
C17 C 0.63536(18) 0.9636(2) 0.94271(16) 0.0706(9) Uani 1 1 d . . . . .
H17A H 0.6467 0.9339 0.9805 0.106 Uiso 1 1 calc GR . . . .
H17B H 0.5980 0.9974 0.9337 0.106 Uiso 1 1 calc GR . . . .
H17C H 0.6687 1.0022 0.9451 0.106 Uiso 1 1 calc GR . . . .
C18 C 0.58516(9) 0.87245(12) 0.60104(8) 0.0311(4) Uani 1 1 d . . . . .
C19 C 0.52350(10) 0.84611(13) 0.56474(9) 0.0335(4) Uani 1 1 d . . . . .
C20 C 0.51116(12) 0.80889(16) 0.50873(10) 0.0450(5) Uani 1 1 d . . . . .
H20 H 0.4709 0.7896 0.4847 0.054 Uiso 1 1 calc R . . . .
C21 C 0.55767(13) 0.80027(17) 0.48846(11) 0.0508(6) Uani 1 1 d . . . . .
H21 H 0.5486 0.7751 0.4511 0.061 Uiso 1 1 calc R . . . .
C22 C 0.61739(12) 0.82901(17) 0.52354(11) 0.0484(6) Uani 1 1 d . . . . .
H22 H 0.6482 0.8241 0.5092 0.058 Uiso 1 1 calc R . . . .
C23 C 0.63244(10) 0.86513(16) 0.58000(10) 0.0420(5) Uani 1 1 d . . . . .
C24 C 0.44289(11) 0.77442(16) 0.59460(11) 0.0464(5) Uani 1 1 d . . . . .
H24A H 0.4285 0.7390 0.5588 0.070 Uiso 1 1 calc GR . . . .
H24B H 0.4084 0.7872 0.6048 0.070 Uiso 1 1 calc GR . . . .
H24C H 0.4745 0.7428 0.6270 0.070 Uiso 1 1 calc GR . . . .
C25 C 0.47030(9) 0.86091(14) 0.58371(9) 0.0358(4) Uani 1 1 d . . . . .
H25 H 0.4871 0.8938 0.6216 0.043 Uiso 1 1 calc R . . . .
C26 C 0.41851(11) 0.91690(16) 0.53738(11) 0.0455(5) Uani 1 1 d . . . . .
H26A H 0.4361 0.9707 0.5305 0.068 Uiso 1 1 calc GR . . . .
H26B H 0.3875 0.9303 0.5522 0.068 Uiso 1 1 calc GR . . . .
H26C H 0.3994 0.8847 0.5004 0.068 Uiso 1 1 calc GR . . . .
C27 C 0.71424(17) 0.9806(3) 0.5981(2) 0.1127(18) Uani 1 1 d . . . . .
H27A H 0.7140 0.9734 0.5590 0.169 Uiso 1 1 calc GR . . . .
H27B H 0.7549 0.9996 0.6259 0.169 Uiso 1 1 calc GR . . . .
H27C H 0.6837 1.0239 0.5961 0.169 Uiso 1 1 calc GR . . . .
C28 C 0.69903(12) 0.8955(3) 0.61828(12) 0.0675(9) Uani 1 1 d . . . . .
H28 H 0.7025 0.9041 0.6593 0.081 Uiso 1 1 calc R . . . .
C29 C 0.74755(16) 0.8277(3) 0.6213(3) 0.122(2) Uani 1 1 d . . . . .
H29A H 0.7363 0.7712 0.6316 0.184 Uiso 1 1 calc GR . . . .
H29B H 0.7877 0.8450 0.6513 0.184 Uiso 1 1 calc GR . . . .
H29C H 0.7495 0.8239 0.5830 0.184 Uiso 1 1 calc GR . . . .
C30 C 0.43850(13) 0.6484(2) 0.94794(11) 0.0543(6) Uani 1 1 d . . . . .
H30A H 0.4187 0.5916 0.9416 0.081 Uiso 1 1 calc GR . . . .
H30B H 0.4193 0.6872 0.9664 0.081 Uiso 1 1 calc GR . . . .
H30C H 0.4822 0.6423 0.9737 0.081 Uiso 1 1 calc GR . . . .
C31 C 0.43115(10) 0.68668(16) 0.88789(9) 0.0397(5) Uani 1 1 d . . . . .
C32 C 0.37649(10) 0.81547(16) 0.81911(10) 0.0421(5) Uani 1 1 d . . . . .
C33 C 0.33320(13) 0.8910(2) 0.81700(13) 0.0605(7) Uani 1 1 d . . . . .
H33A H 0.3574 0.9435 0.8324 0.091 Uiso 1 1 calc GR . . . .
H33B H 0.3110 0.8765 0.8410 0.091 Uiso 1 1 calc GR . . . .
H33C H 0.3039 0.9007 0.7762 0.091 Uiso 1 1 calc GR . . . .
C34 C 0.46839(10) 0.55059(15) 0.86730(10) 0.0373(4) Uani 1 1 d . . . . .
C35 C 0.52911(10) 0.52663(15) 0.90793(10) 0.0385(5) Uani 1 1 d . . . . .
C36 C 0.54378(12) 0.43738(17) 0.91817(11) 0.0486(5) Uani 1 1 d . . . . .
H36 H 0.5839 0.4210 0.9448 0.058 Uiso 1 1 calc R . . . .
C37 C 0.50020(15) 0.37291(18) 0.88972(13) 0.0575(7) Uani 1 1 d . . . . .
H37 H 0.5107 0.3137 0.8977 0.069 Uiso 1 1 calc R . . . .
C38 C 0.44118(14) 0.39648(18) 0.84948(13) 0.0573(7) Uani 1 1 d . . . . .
H38 H 0.4121 0.3527 0.8300 0.069 Uiso 1 1 calc R . . . .
C39 C 0.42410(12) 0.48487(17) 0.83727(11) 0.0480(6) Uani 1 1 d . . . . .
C40 C 0.61071(15) 0.5808(2) 1.00784(13) 0.0691(8) Uani 1 1 d . . . . .
H40A H 0.5795 0.5782 1.0236 0.104 Uiso 1 1 calc GR . . . .
H40B H 0.6388 0.6288 1.0263 0.104 Uiso 1 1 calc GR . . . .
H40C H 0.6337 0.5264 1.0164 0.104 Uiso 1 1 calc GR . . . .
C41 C 0.57889(11) 0.59507(17) 0.93955(11) 0.0456(5) Uani 1 1 d . . . . .
H41 H 0.5584 0.6529 0.9323 0.055 Uiso 1 1 calc R . . . .
C42 C 0.62661(15) 0.5965(2) 0.91224(18) 0.0761(10) Uani 1 1 d . . . . .
H42A H 0.6465 0.5398 0.9176 0.114 Uiso 1 1 calc GR . . . .
H42B H 0.6575 0.6408 0.9318 0.114 Uiso 1 1 calc GR . . . .
H42C H 0.6058 0.6096 0.8701 0.114 Uiso 1 1 calc GR . . . .
C43 C 0.31221(15) 0.5008(3) 0.82258(17) 0.0816(10) Uani 1 1 d . . . . .
H43A H 0.3119 0.4412 0.8357 0.122 Uiso 1 1 calc GR . . . .
H43B H 0.2711 0.5165 0.7938 0.122 Uiso 1 1 calc GR . . . .
H43C H 0.3246 0.5399 0.8565 0.122 Uiso 1 1 calc GR . . . .
C44 C 0.35831(13) 0.5086(2) 0.79372(13) 0.0635(8) Uani 1 1 d . . . . .
H44 H 0.3588 0.5706 0.7824 0.076 Uiso 1 1 calc R . . . .
C45 C 0.33606(15) 0.4540(3) 0.73630(14) 0.0867(13) Uani 1 1 d . . . . .
H45A H 0.3671 0.4556 0.7203 0.130 Uiso 1 1 calc GR . . . .
H45B H 0.2975 0.4780 0.7073 0.130 Uiso 1 1 calc GR . . . .
H45C H 0.3295 0.3941 0.7451 0.130 Uiso 1 1 calc GR . . . .
C46 C 0.35532(10) 0.84138(17) 0.71584(10) 0.0428(5) Uani 1 1 d . . . . .
C47 C 0.30658(11) 0.79724(19) 0.66833(11) 0.0489(6) Uani 1 1 d . . . . .
C48 C 0.27809(12) 0.8402(2) 0.61315(11) 0.0579(7) Uani 1 1 d . . . . .
H48 H 0.2459 0.8120 0.5816 0.070 Uiso 1 1 calc R . . . .
C49 C 0.29614(13) 0.9229(2) 0.60408(12) 0.0636(8) Uani 1 1 d . . . . .
H49 H 0.2761 0.9504 0.5670 0.076 Uiso 1 1 calc R . . . .
C50 C 0.34432(13) 0.9652(2) 0.65034(13) 0.0582(7) Uani 1 1 d . . . . .
H50 H 0.3567 1.0210 0.6438 0.070 Uiso 1 1 calc R . . . .
C51 C 0.37474(11) 0.92590(18) 0.70673(11) 0.0470(5) Uani 1 1 d . . . . .
C52 C 0.24134(17) 0.7136(3) 0.70920(16) 0.0831(10) Uani 1 1 d . . . . .
H52A H 0.2624 0.7430 0.7471 0.125 Uiso 1 1 calc GR . . . .
H52B H 0.2295 0.6553 0.7158 0.125 Uiso 1 1 calc GR . . . .
H52C H 0.2046 0.7464 0.6847 0.125 Uiso 1 1 calc GR . . . .
C53 C 0.28466(12) 0.7076(2) 0.67777(12) 0.0577(7) Uani 1 1 d . . . . .
H53 H 0.3218 0.6750 0.7046 0.069 Uiso 1 1 calc R . . . .
C54 C 0.25411(16) 0.6529(3) 0.62021(15) 0.0798(10) Uani 1 1 d . . . . .
H54A H 0.2146 0.6787 0.5949 0.120 Uiso 1 1 calc GR . . . .
H54B H 0.2477 0.5936 0.6303 0.120 Uiso 1 1 calc GR . . . .
H54C H 0.2809 0.6523 0.5994 0.120 Uiso 1 1 calc GR . . . .
C55 C 0.40947(16) 1.0687(2) 0.76619(16) 0.0692(8) Uani 1 1 d . . . . .
H55A H 0.4430 1.0945 0.8002 0.104 Uiso 1 1 calc GR . . . .
H55B H 0.3726 1.0656 0.7738 0.104 Uiso 1 1 calc GR . . . .
H55C H 0.4011 1.1043 0.7312 0.104 Uiso 1 1 calc GR . . . .
C56 C 0.42823(12) 0.97531(17) 0.75552(12) 0.0495(6) Uani 1 1 d . . . . .
H56 H 0.4406 0.9420 0.7931 0.059 Uiso 1 1 calc R . . . .
C57 C 0.48492(13) 0.98074(18) 0.74017(14) 0.0557(6) Uani 1 1 d . . . . .
H57A H 0.4991 0.9222 0.7372 0.084 Uiso 1 1 calc GR . . . .
H57B H 0.5179 1.0127 0.7711 0.084 Uiso 1 1 calc GR . . . .
H57C H 0.4734 1.0107 0.7025 0.084 Uiso 1 1 calc GR . . . .
C58 C 0.44288(10) 0.51287(13) 0.59978(9) 0.0358(4) Uani 1 1 d . . . . .
C59 C 0.38315(12) 0.54416(15) 0.56568(12) 0.0496(6) Uani 1 1 d . . . . .
H59 H 0.3635 0.5792 0.5840 0.059 Uiso 1 1 calc R . . . .
C60 C 0.35165(15) 0.52463(19) 0.50483(13) 0.0644(8) Uani 1 1 d . . . . .
H60 H 0.3115 0.5465 0.4830 0.077 Uiso 1 1 calc R . . . .
C61 C 0.37965(16) 0.47330(17) 0.47706(12) 0.0618(8) Uani 1 1 d . . . . .
H61 H 0.3584 0.4595 0.4365 0.074 Uiso 1 1 calc R . . . .
C62 C 0.43917(14) 0.44213(18) 0.50914(12) 0.0554(6) Uani 1 1 d . . . . .
H62 H 0.4585 0.4077 0.4903 0.067 Uiso 1 1 calc R . . . .
C63 C 0.47061(12) 0.46203(16) 0.56996(11) 0.0457(5) Uani 1 1 d . . . . .
H63 H 0.5110 0.4409 0.5912 0.055 Uiso 1 1 calc R . . . .
C64 C 0.51824(10) 0.40206(13) 0.72510(10) 0.0369(4) Uani 1 1 d . . . . .
C65 C 0.49205(14) 0.32974(17) 0.68862(13) 0.0579(7) Uani 1 1 d . . . . .
H65 H 0.4629 0.3391 0.6494 0.070 Uiso 1 1 calc R . . . .
C66 C 0.50807(17) 0.24342(18) 0.70887(15) 0.0696(8) Uani 1 1 d . . . . .
H66 H 0.4897 0.1964 0.6832 0.084 Uiso 1 1 calc R . . . .
C67 C 0.55028(14) 0.22785(17) 0.76582(14) 0.0586(7) Uani 1 1 d . . . . .
H67 H 0.5604 0.1702 0.7795 0.070 Uiso 1 1 calc R . . . .
C68 C 0.57798(13) 0.29723(19) 0.80302(14) 0.0592(7) Uani 1 1 d . . . . .
H68 H 0.6076 0.2871 0.8420 0.071 Uiso 1 1 calc R . . . .
C69 C 0.56175(13) 0.38316(17) 0.78248(12) 0.0513(6) Uani 1 1 d . . . . .
H69 H 0.5810 0.4297 0.8084 0.062 Uiso 1 1 calc R . . . .
C70 C 0.57905(9) 0.58968(12) 0.70030(9) 0.0293(4) Uani 1 1 d . . . . .
C71 C 0.63235(10) 0.59330(13) 0.75501(9) 0.0345(4) Uani 1 1 d . . . . .
H71 H 0.6299 0.5706 0.7893 0.041 Uiso 1 1 calc R . . . .
C72 C 0.68854(10) 0.62956(13) 0.75985(10) 0.0392(5) Uani 1 1 d . . . . .
H72 H 0.7230 0.6304 0.7968 0.047 Uiso 1 1 calc R . . . .
C73 C 0.69322(10) 0.66466(13) 0.70932(11) 0.0399(5) Uani 1 1 d . . . . .
H73 H 0.7308 0.6889 0.7123 0.048 Uiso 1 1 calc R . . . .
C74 C 0.64151(11) 0.66326(13) 0.65459(10) 0.0377(4) Uani 1 1 d . . . . .
H74 H 0.6441 0.6868 0.6206 0.045 Uiso 1 1 calc R . . . .
C75 C 0.58547(10) 0.62635(12) 0.65055(9) 0.0321(4) Uani 1 1 d . . . . .
H75 H 0.5511 0.6261 0.6135 0.039 Uiso 1 1 calc R . . . .
C83 C -0.0536(8) 0.3379(10) 0.4447(9) 0.172(5) Uani 0.5 1 d D U P A -1
H83A H -0.0377 0.3122 0.4180 0.258 Uiso 0.5 1 calc GR . P A -1
H83B H -0.0949 0.3155 0.4353 0.258 Uiso 0.5 1 calc GR . P A -1
H83C H -0.0266 0.3229 0.4854 0.258 Uiso 0.5 1 calc GR . P A -1
C84 C -0.0563(6) 0.4363(9) 0.4375(6) 0.165(4) Uani 0.5 1 d D U P A -1
H84A H -0.0495 0.4536 0.4025 0.198 Uiso 0.5 1 calc R . P A -1
H84B H -0.0964 0.4591 0.4336 0.198 Uiso 0.5 1 calc R . P A -1
C85 C -0.0047(6) 0.4690(5) 0.4940(5) 0.126(4) Uani 0.5 1 d D U P A -1
H85A H -0.0096 0.4501 0.5296 0.151 Uiso 0.5 1 calc R . P A -1
H85B H 0.0363 0.4517 0.4969 0.151 Uiso 0.5 1 calc R . P A -1
C86 C -0.0164(7) 0.5636(6) 0.4824(5) 0.162(5) Uani 0.5 1 d D U P A -1
H86A H 0.0008 0.5825 0.4545 0.195 Uiso 0.5 1 calc R . P A -1
H86B H -0.0612 0.5736 0.4636 0.195 Uiso 0.5 1 calc R . P A -1
C87 C 0.0110(5) 0.6169(8) 0.5370(6) 0.141(4) Uani 0.5 1 d D U P A -1
H87A H 0.0043 0.5812 0.5667 0.169 Uiso 0.5 1 calc R . P A -1
H87B H -0.0180 0.6659 0.5289 0.169 Uiso 0.5 1 calc R . P A -1
C88 C 0.0731(5) 0.6584(9) 0.5718(8) 0.128(4) Uani 0.5 1 d D U P A -1
H88A H 0.0757 0.7129 0.5531 0.193 Uiso 0.5 1 calc GR . P A -1
H88B H 0.1056 0.6193 0.5727 0.193 Uiso 0.5 1 calc GR . P A -1
H88C H 0.0779 0.6697 0.6121 0.193 Uiso 0.5 1 calc GR . P A -1
C76 C 0.7191(2) 1.2305(3) 1.0260(2) 0.1021(13) Uani 1 1 d . U . B 1
C77 C 0.7279(2) 1.2955(4) 1.0683(3) 0.1266(19) Uani 1 1 d . U . B 1
H77 H 0.6980 1.3398 1.0594 0.152 Uiso 1 1 calc R . . B 1
C78 C 0.7794(2) 1.2977(4) 1.1235(3) 0.1278(19) Uani 1 1 d . U . B 1
H78 H 0.7820 1.3369 1.1537 0.153 Uiso 1 1 calc R . . B 1
C79 C 0.8254(3) 1.2395(4) 1.1305(3) 0.149(2) Uani 1 1 d . U . B 1
H79 H 0.8624 1.2402 1.1652 0.179 Uiso 1 1 calc R . . B 1
C80 C 0.8169(3) 1.1787(4) 1.0854(3) 0.164(3) Uani 1 1 d . U . B 1
H80 H 0.8497 1.1402 1.0910 0.197 Uiso 1 1 calc R . . B 1
C81 C 0.7664(3) 1.1718(4) 1.0358(3) 0.150(2) Uani 1 1 d . U . B 1
H81 H 0.7626 1.1280 1.0079 0.180 Uiso 1 1 calc R . . B 1
C82 C 0.6618(3) 1.2203(4) 0.9708(2) 0.1296(18) Uani 1 1 d . U . B 1
H82A H 0.6322 1.1853 0.9791 0.194 Uiso 1 1 calc GR . . B 1
H82B H 0.6715 1.1917 0.9408 0.194 Uiso 1 1 calc GR . . B 1
H82C H 0.6441 1.2774 0.9566 0.194 Uiso 1 1 calc GR . . B 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 Ca2 3.2137(4) . ?
Sn1 C58 2.174(2) . ?
Sn1 C64 2.190(2) . ?
Sn1 C70 2.2258(19) . ?
Ca1 H1 2.11(2) . ?
Ca1 N1 2.3443(16) . ?
Ca1 N2 2.3318(15) . ?
Ca1 C70 3.0649(18) . ?
Ca1 C71 2.9837(19) . ?
Ca1 C72 2.904(2) . ?
Ca1 C73 2.864(2) . ?
Ca1 C74 2.898(2) . ?
Ca1 C75 2.9815(19) . ?
Ca2 H1 2.16(2) . ?
Ca2 N3 2.3275(18) . ?
Ca2 N4 2.3306(17) . ?
N1 C2 1.325(2) . ?
N1 C6 1.429(2) . ?
N2 C4 1.331(2) . ?
N2 C18 1.438(2) . ?
N3 C32 1.333(3) . ?
N3 C46 1.430(3) . ?
N4 C31 1.327(3) . ?
N4 C34 1.435(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.518(3) . ?
C2 C3 1.409(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(3) . ?
C4 C5 1.516(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.417(3) . ?
C6 C11 1.408(3) . ?
C7 C8 1.391(3) . ?
C7 C13 1.522(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.402(3) . ?
C11 C16 1.514(3) . ?
C012 H012 0.9300 . ?
C012 C31 1.400(3) . ?
C012 C32 1.405(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.528(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.530(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 1.529(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.539(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.407(3) . ?
C18 C23 1.409(3) . ?
C19 C20 1.397(3) . ?
C19 C25 1.520(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(3) . ?
C23 C28 1.524(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.532(3) . ?
C25 H25 0.9800 . ?
C25 C26 1.530(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 1.476(5) . ?
C28 H28 0.9800 . ?
C28 C29 1.514(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C31 1.521(3) . ?
C32 C33 1.518(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.407(3) . ?
C34 C39 1.407(3) . ?
C35 C36 1.393(3) . ?
C35 C41 1.514(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.377(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(4) . ?
C39 C44 1.513(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C41 1.536(4) . ?
C41 H41 0.9800 . ?
C41 C42 1.525(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C44 1.524(5) . ?
C44 H44 0.9800 . ?
C44 C45 1.524(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.416(4) . ?
C46 C51 1.408(4) . ?
C47 C48 1.394(4) . ?
C47 C53 1.505(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.370(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.396(3) . ?
C51 C56 1.523(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 C53 1.512(4) . ?
C53 H53 0.9800 . ?
C53 C54 1.531(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C56 1.536(4) . ?
C56 H56 0.9800 . ?
C56 C57 1.529(4) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.385(3) . ?
C58 C63 1.395(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.392(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.368(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.372(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.392(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.386(3) . ?
C64 C69 1.381(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.394(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.354(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.366(4) . ?
C68 H68 0.9300 . ?
C68 C69 1.391(4) . ?
C69 H69 0.9300 . ?
C70 C71 1.404(3) . ?
C70 C75 1.402(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.389(3) . ?
C72 H72 0.9300 . ?
C72 C73 1.391(3) . ?
C73 H73 0.9300 . ?
C73 C74 1.385(3) . ?
C74 H74 0.9300 . ?
C74 C75 1.396(3) . ?
C75 H75 0.9300 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C83 C84 1.500(8) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.494(8) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.465(8) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.462(8) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.490(8) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C76 C77 1.379(6) . ?
C76 C81 1.364(6) . ?
C76 C82 1.467(6) . ?
C77 H77 0.9300 . ?
C77 C78 1.391(7) . ?
C78 H78 0.9300 . ?
C78 C79 1.350(7) . ?
C79 H79 0.9300 . ?
C79 C80 1.387(8) . ?
C80 H80 0.9300 . ?
C80 C81 1.303(7) . ?
C81 H81 0.9300 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 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
C58 Sn1 Ca2 127.45(6) . . ?
C58 Sn1 C64 98.00(8) . . ?
C58 Sn1 C70 98.48(8) . . ?
C64 Sn1 Ca2 129.08(6) . . ?
C64 Sn1 C70 98.61(7) . . ?
C70 Sn1 Ca2 96.16(5) . . ?
N1 Ca1 H1 103.0(6) . . ?
N1 Ca1 C70 148.89(5) . . ?
N1 Ca1 C71 122.21(6) . . ?
N1 Ca1 C72 104.84(6) . . ?
N1 Ca1 C73 108.28(6) . . ?
N1 Ca1 C74 130.89(6) . . ?
N1 Ca1 C75 156.82(6) . . ?
N2 Ca1 H1 118.5(6) . . ?
N2 Ca1 N1 79.59(5) . . ?
N2 Ca1 C70 128.19(6) . . ?
N2 Ca1 C71 146.18(6) . . ?
N2 Ca1 C72 130.03(6) . . ?
N2 Ca1 C73 102.61(6) . . ?
N2 Ca1 C74 90.17(6) . . ?
N2 Ca1 C75 102.38(6) . . ?
C70 Ca1 H1 77.4(7) . . ?
C71 Ca1 H1 83.9(7) . . ?
C71 Ca1 C70 26.80(5) . . ?
C72 Ca1 H1 109.0(7) . . ?
C72 Ca1 C70 48.35(6) . . ?
C72 Ca1 C71 27.25(6) . . ?
C72 Ca1 C75 56.01(6) . . ?
C73 Ca1 H1 131.9(7) . . ?
C73 Ca1 C70 57.04(6) . . ?
C73 Ca1 C71 48.55(6) . . ?
C73 Ca1 C72 27.91(7) . . ?
C73 Ca1 C74 27.81(6) . . ?
C73 Ca1 C75 48.57(6) . . ?
C74 Ca1 H1 123.6(7) . . ?
C74 Ca1 C70 48.45(5) . . ?
C74 Ca1 C71 56.05(6) . . ?
C74 Ca1 C72 48.83(6) . . ?
C74 Ca1 C75 27.42(6) . . ?
C75 Ca1 H1 96.3(7) . . ?
C75 Ca1 C70 26.77(5) . . ?
C75 Ca1 C71 47.00(6) . . ?
Sn1 Ca2 H1 85.3(6) . . ?
N3 Ca2 Sn1 144.74(5) . . ?
N3 Ca2 H1 110.8(6) . . ?
N3 Ca2 N4 81.18(6) . . ?
N4 Ca2 Sn1 109.72(5) . . ?
N4 Ca2 H1 135.5(6) . . ?
C2 N1 Ca1 126.77(12) . . ?
C2 N1 C6 121.26(16) . . ?
C6 N1 Ca1 111.11(11) . . ?
C4 N2 Ca1 125.30(13) . . ?
C4 N2 C18 119.10(15) . . ?
C18 N2 Ca1 114.81(11) . . ?
C32 N3 Ca2 126.13(14) . . ?
C32 N3 C46 120.26(18) . . ?
C46 N3 Ca2 113.31(13) . . ?
C31 N4 Ca2 125.48(15) . . ?
C31 N4 C34 118.52(17) . . ?
C34 N4 Ca2 115.99(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 121.01(17) . . ?
N1 C2 C3 124.08(17) . . ?
C3 C2 C1 114.92(17) . . ?
C2 C3 H3 114.9 . . ?
C4 C3 C2 130.22(18) . . ?
C4 C3 H3 114.9 . . ?
N2 C4 C3 124.62(17) . . ?
N2 C4 C5 119.51(18) . . ?
C3 C4 C5 115.87(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 118.08(17) . . ?
C11 C6 N1 121.35(17) . . ?
C11 C6 C7 120.27(18) . . ?
C6 C7 C13 120.19(17) . . ?
C8 C7 C6 118.7(2) . . ?
C8 C7 C13 121.11(19) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(2) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C16 122.90(18) . . ?
C10 C11 C6 118.2(2) . . ?
C10 C11 C16 118.9(2) . . ?
C31 C012 H012 114.7 . . ?
C31 C012 C32 130.7(2) . . ?
C32 C012 H012 114.7 . . ?
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 111.36(18) . . ?
C7 C13 H13 107.4 . . ?
C7 C13 C14 114.36(19) . . ?
C12 C13 H13 107.4 . . ?
C12 C13 C14 108.62(18) . . ?
C14 C13 H13 107.4 . . ?
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 111.7(2) . . ?
C11 C16 H16 108.1 . . ?
C11 C16 C17 111.3(2) . . ?
C15 C16 H16 108.1 . . ?
C15 C16 C17 109.2(2) . . ?
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 . . ?
C19 C18 N2 120.40(18) . . ?
C19 C18 C23 120.57(19) . . ?
C23 C18 N2 118.80(18) . . ?
C18 C19 C25 121.84(18) . . ?
C20 C19 C18 118.3(2) . . ?
C20 C19 C25 119.81(19) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C28 121.1(2) . . ?
C22 C23 C18 118.7(2) . . ?
C22 C23 C28 120.2(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 112.67(18) . . ?
C19 C25 H25 107.7 . . ?
C19 C25 C26 110.98(18) . . ?
C24 C25 H25 107.7 . . ?
C26 C25 C24 109.92(18) . . ?
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 H28 107.3 . . ?
C27 C28 C23 112.8(3) . . ?
C27 C28 H28 107.3 . . ?
C27 C28 C29 109.1(3) . . ?
C29 C28 C23 112.7(3) . . ?
C29 C28 H28 107.3 . . ?
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 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
N4 C31 C012 125.0(2) . . ?
N4 C31 C30 119.8(2) . . ?
C012 C31 C30 115.1(2) . . ?
N3 C32 C012 124.2(2) . . ?
N3 C32 C33 120.9(2) . . ?
C012 C32 C33 114.9(2) . . ?
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 . . ?
C35 C34 N4 121.53(19) . . ?
C35 C34 C39 120.0(2) . . ?
C39 C34 N4 118.4(2) . . ?
C34 C35 C41 121.8(2) . . ?
C36 C35 C34 118.7(2) . . ?
C36 C35 C41 119.5(2) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(2) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(2) . . ?
C39 C38 H38 119.4 . . ?
C34 C39 C44 121.2(2) . . ?
C38 C39 C34 118.9(2) . . ?
C38 C39 C44 119.9(2) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
C35 C41 C40 112.5(2) . . ?
C35 C41 H41 107.7 . . ?
C35 C41 C42 109.8(2) . . ?
C40 C41 H41 107.7 . . ?
C42 C41 C40 111.3(3) . . ?
C42 C41 H41 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C39 C44 C43 111.7(2) . . ?
C39 C44 H44 107.4 . . ?
C39 C44 C45 112.3(3) . . ?
C43 C44 H44 107.4 . . ?
C43 C44 C45 110.3(2) . . ?
C45 C44 H44 107.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N3 118.1(2) . . ?
C51 C46 N3 121.4(2) . . ?
C51 C46 C47 120.3(2) . . ?
C46 C47 C53 120.8(2) . . ?
C48 C47 C46 118.3(3) . . ?
C48 C47 C53 120.9(3) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.8(3) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.7(2) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.4(3) . . ?
C51 C50 H50 119.3 . . ?
C46 C51 C56 122.6(2) . . ?
C50 C51 C46 118.5(3) . . ?
C50 C51 C56 118.8(3) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C47 C53 C52 111.7(3) . . ?
C47 C53 H53 106.9 . . ?
C47 C53 C54 114.0(3) . . ?
C52 C53 H53 106.9 . . ?
C52 C53 C54 110.1(3) . . ?
C54 C53 H53 106.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C51 C56 C55 112.6(2) . . ?
C51 C56 H56 108.0 . . ?
C51 C56 C57 110.7(2) . . ?
C55 C56 H56 108.0 . . ?
C57 C56 C55 109.4(2) . . ?
C57 C56 H56 108.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 Sn1 121.02(17) . . ?
C59 C58 C63 116.8(2) . . ?
C63 C58 Sn1 122.14(17) . . ?
C58 C59 H59 119.1 . . ?
C58 C59 C60 121.8(2) . . ?
C60 C59 H59 119.1 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(3) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.9(2) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0(3) . . ?
C63 C62 H62 120.0 . . ?
C58 C63 H63 119.2 . . ?
C62 C63 C58 121.5(2) . . ?
C62 C63 H63 119.2 . . ?
C65 C64 Sn1 122.37(18) . . ?
C69 C64 Sn1 121.80(17) . . ?
C69 C64 C65 115.7(2) . . ?
C64 C65 H65 119.0 . . ?
C64 C65 C66 122.1(3) . . ?
C66 C65 H65 119.0 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.2(3) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.6(2) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 120.1 . . ?
C67 C68 C69 119.8(3) . . ?
C69 C68 H68 120.1 . . ?
C64 C69 C68 122.5(2) . . ?
C64 C69 H69 118.7 . . ?
C68 C69 H69 118.7 . . ?
Sn1 C70 Ca1 118.96(7) . . ?
C71 C70 Sn1 121.06(14) . . ?
C71 C70 Ca1 73.37(11) . . ?
C75 C70 Sn1 122.87(14) . . ?
C75 C70 Ca1 73.30(10) . . ?
C75 C70 C71 115.92(18) . . ?
Ca1 C71 H71 119.0 . . ?
C70 C71 Ca1 79.83(11) . . ?
C70 C71 H71 118.8 . . ?
C72 C71 Ca1 73.17(11) . . ?
C72 C71 C70 122.5(2) . . ?
C72 C71 H71 118.8 . . ?
Ca1 C72 H72 116.6 . . ?
C71 C72 Ca1 79.58(12) . . ?
C71 C72 H72 120.1 . . ?
C71 C72 C73 119.9(2) . . ?
C73 C72 Ca1 74.47(12) . . ?
C73 C72 H72 120.1 . . ?
Ca1 C73 H73 115.3 . . ?
C72 C73 Ca1 77.62(12) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 Ca1 77.46(12) . . ?
C74 C73 C72 119.5(2) . . ?
C74 C73 H73 120.3 . . ?
Ca1 C74 H74 116.3 . . ?
C73 C74 Ca1 74.72(12) . . ?
C73 C74 H74 120.1 . . ?
C73 C74 C75 119.8(2) . . ?
C75 C74 Ca1 79.61(11) . . ?
C75 C74 H74 120.1 . . ?
Ca1 C75 H75 119.0 . . ?
C70 C75 Ca1 79.93(11) . . ?
C70 C75 H75 118.8 . . ?
C74 C75 Ca1 72.97(11) . . ?
C74 C75 C70 122.40(19) . . ?
C74 C75 H75 118.8 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
C83 C84 H84A 110.9 . . ?
C83 C84 H84B 110.9 . . ?
H84A C84 H84B 109.0 . . ?
C85 C84 C83 104.0(11) . . ?
C85 C84 H84A 110.9 . . ?
C85 C84 H84B 110.9 . . ?
C84 C85 H85A 112.3 . . ?
C84 C85 H85B 112.3 . . ?
H85A C85 H85B 109.9 . . ?
C86 C85 C84 97.5(9) . . ?
C86 C85 H85A 112.3 . . ?
C86 C85 H85B 112.3 . . ?
C85 C86 H86A 109.0 . . ?
C85 C86 H86B 109.0 . . ?
H86A C86 H86B 107.8 . . ?
C87 C86 C85 112.8(10) . . ?
C87 C86 H86A 109.0 . . ?
C87 C86 H86B 109.0 . . ?
C86 C87 H87A 103.4 . . ?
C86 C87 H87B 103.4 . . ?
C86 C87 C88 135.3(14) . . ?
H87A C87 H87B 105.2 . . ?
C88 C87 H87A 103.4 . . ?
C88 C87 H87B 103.4 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C77 C76 C82 124.0(5) . . ?
C81 C76 C77 118.4(5) . . ?
C81 C76 C82 117.6(5) . . ?
C76 C77 H77 118.5 . . ?
C76 C77 C78 123.1(5) . . ?
C78 C77 H77 118.5 . . ?
C77 C78 H78 122.1 . . ?
C79 C78 C77 115.7(6) . . ?
C79 C78 H78 122.1 . . ?
C78 C79 H79 120.3 . . ?
C78 C79 C80 119.4(6) . . ?
C80 C79 H79 120.3 . . ?
C79 C80 H80 117.7 . . ?
C81 C80 C79 124.6(6) . . ?
C81 C80 H80 117.7 . . ?
C76 C81 H81 120.9 . . ?
C80 C81 C76 118.2(6) . . ?
C80 C81 H81 120.9 . . ?
C76 C82 H82A 109.5 . . ?
C76 C82 H82B 109.5 . . ?
C76 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 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_s18msh126-cpd-4
_database_code_depnum_ccdc_archive 'CCDC 1951247'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-09-03 deposited with the CCDC.	2019-10-03 downloaded from the CCDC.
;
_audit_creation_date             2018-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H56 Ca N2 Sn, 2(C7 H8)'
_chemical_formula_sum            'C61 H72 Ca N2 Sn'
_chemical_formula_weight         991.97
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'colourless block'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7067(3)
_cell_length_b                   13.9755(4)
_cell_length_c                   17.1606(5)
_cell_angle_alpha                76.575(3)
_cell_angle_beta                 86.913(2)
_cell_angle_gamma                76.718(2)
_cell_volume                     2657.83(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17365
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9370
_cell_measurement_theta_min      3.7570
_shelx_estimated_absorpt_T_max   0.572
_shelx_estimated_absorpt_T_min   0.292
_exptl_absorpt_coefficient_mu    4.950
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.586
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.127
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32255
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.182
_diffrn_reflns_theta_min         3.336
_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 0.999
_diffrn_measured_fraction_theta_max 0.992
_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                9732
_reflns_number_total             10578
_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         2.065
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         10578
_refine_ls_number_restraints     410
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.070
_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)+(0.0531P)²+2.3521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          
;
The asymmetric unit comprises half of one dimer molecule 
and 3 solvent regions that are additively equivalent to two toluenes.
 Carbon atoms C13, C14, C16 and C17 in the main feature were modelled 
to take account of 50:50 disorder. The toluene based on C48/C48A was 
also modelled to take account of 50:50 disorder, while the entities 
based on C2_1 and C2_2 (both crystallographically disordered) were 
treated using Kratzert's Fragment-DB algorithm. ADP and distance 
restraints were employed in disordered areas, to assist in achieving 
a chemically sensible convergence. The highest residual electron 
density peak is a ripple associated with the tin centre.
;
_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
 C2_1-C1_1
 1.45 with sigma of 0.005
 C2_1-C3_1 \\sim C3_1-C4_1 \\sim C4_1-C5_1 \\sim C5_1-C6_1 \\sim C6_1-C7_1
\\sim C7_1-C2_1
 C2_2-C3_2 \\sim C3_2-C4_2 \\sim C4_2-C5_2 \\sim C5_2-C6_2 \\sim C6_2-C7_2
\\sim C7_2-C2_2
 with sigma of 0.02
 C2_1-C6_1 \\sim C2_1-C4_1 \\sim C7_1-C5_1 \\sim C3_1-C7_1 \\sim C4_1-C6_1
\\sim C3_1-C5_1
 C2_2-C6_2 \\sim C2_2-C4_2 \\sim C7_2-C5_2 \\sim C3_2-C7_2 \\sim C4_2-C6_2
\\sim C3_2-C5_2
 with sigma of 0.04
 C1_1-C2_1
 C1_2-C2_2
 with sigma of 0.02
 C1_1-C7_1 \\sim C1_1-C3_1
 C1_2-C7_2 \\sim C1_2-C3_2
 with sigma of 0.04
 C12-C13 \\sim C12-C13A
 with sigma of 0.02
 C12-C14 \\sim C12-C14A
 with sigma of 0.02
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C15-C17 \\sim C15-C17A
 with sigma of 0.02
3. Restrained planarity
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.01
C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.01
C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim C6_1 \\sim C7_1 \\sim
C1_2 \\sim C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim C6_2 \\sim C7_2: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H12(0.5) H12A(0.5) H15(0.5) H15A(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C13A(0.5) H13D(0.5) H13E(0.5)
 H13F(0.5) C14A(0.5) H14D(0.5) H14E(0.5) H14F(0.5) C16(0.5) H16A(0.5) H16B(0.5)
 H16C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C16A(0.5) H16D(0.5) H16E(0.5)
 H16F(0.5) C17A(0.5) H17D(0.5) H17E(0.5) H17F(0.5) C53(0.5) H53(0.5) C52(0.5)
 H52(0.5) C51(0.5) H51(0.5) C50(0.5) H50(0.5) C49(0.5) H49(0.5) C48(0.5)
 C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C48A(0.5) C53A(0.5) H53A(0.5) C52A(0.5)
 H52A(0.5) C51A(0.5) H51A(0.5) C50A(0.5) H50A(0.5) C49A(0.5) H49A(0.5)
 C54A(0.5) H54D(0.5) H54E(0.5) H54F(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
 C2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5)
 C7(0.5) H7(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) C3(0.5) H3(0.5)
 C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5)
7.a Ternary CH refined with riding coordinates:
 C12(H12), C12(H12A), C15(H15), C15(H15A), C24(H24), C27(H27)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C30(H30),
 C31(H31), C32(H32), C33(H33), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C53(H53),
 C52(H52), C51(H51), C50(H50), C49(H49), C53A(H53A), C52A(H52A), C51A(H51A),
 C50A(H50A), C49A(H49A), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C3(H3), C4(H4),
  C5(H5), C6(H6), C7(H7)
7.c Fitted hexagon refined as free rotating group:
 C53(C52,C51,C50,C49,C48), C48A(C53A,C52A,C51A,C50A,C49A)
7.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C54(H54A,H54B,
 H54C), C54A(H54D,H54E,H54F), C1(H1A,H1B,H1C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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 0.53176(2) 0.62629(2) 0.57404(2) 0.04055(7) Uani 1 1 d . . . . .
Ca1 Ca 0.51540(4) 0.27989(4) 0.62082(3) 0.03154(12) Uani 1 1 d . . . . .
N1 N 0.6054(2) 0.10966(17) 0.64584(13) 0.0347(5) Uani 1 1 d . . . . .
N2 N 0.36172(18) 0.21942(17) 0.69212(13) 0.0309(4) Uani 1 1 d . . . . .
C1 C 0.5921(3) -0.0402(3) 0.5974(3) 0.0669(11) Uani 1 1 d . . . . .
H1A H 0.6490 -0.0267 0.5564 0.100 Uiso 1 1 calc GR . . . .
H1B H 0.5318 -0.0635 0.5764 0.100 Uiso 1 1 calc GR . . . .
H1C H 0.6297 -0.0911 0.6418 0.100 Uiso 1 1 calc GR . . . .
C2 C 0.5381(3) 0.0553(2) 0.62519(17) 0.0391(6) Uani 1 1 d . . . . .
C3 C 0.4141(3) 0.0790(2) 0.62717(18) 0.0411(6) Uani 1 1 d . . . . .
H3 H 0.3789 0.0454 0.5978 0.049 Uiso 1 1 calc R . . . .
C4 C 0.3347(2) 0.1450(2) 0.66620(16) 0.0341(5) Uani 1 1 d . . . . .
C5 C 0.2125(3) 0.1245(3) 0.6765(2) 0.0451(7) Uani 1 1 d . . . . .
H5A H 0.1708 0.1574 0.7163 0.068 Uiso 1 1 calc GR . . . .
H5B H 0.2181 0.0531 0.6934 0.068 Uiso 1 1 calc GR . . . .
H5C H 0.1712 0.1500 0.6265 0.068 Uiso 1 1 calc GR . . . .
C6 C 0.7277(3) 0.0643(2) 0.66007(19) 0.0406(6) Uani 1 1 d . . . . .
C7 C 0.7633(3) 0.0016(3) 0.7358(2) 0.0545(8) Uani 1 1 d . . . . .
C8 C 0.8827(4) -0.0394(3) 0.7501(3) 0.0701(11) Uani 1 1 d . . . . .
H8 H 0.9068 -0.0819 0.7994 0.084 Uiso 1 1 calc R . . . .
C9 C 0.9644(3) -0.0185(4) 0.6934(3) 0.0784(13) Uani 1 1 d . . . . .
H9 H 1.0436 -0.0468 0.7041 0.094 Uiso 1 1 calc R . . . .
C10 C 0.9301(3) 0.0444(3) 0.6206(3) 0.0676(11) Uani 1 1 d . . . . .
H10 H 0.9869 0.0593 0.5826 0.081 Uiso 1 1 calc R . . . .
C11 C 0.8120(3) 0.0864(2) 0.6021(2) 0.0456(7) Uani 1 1 d . . . . .
C12 C 0.6756(4) -0.0237(4) 0.8015(2) 0.0698(12) Uani 1 1 d D . . . .
H12 H 0.6002 0.0247 0.7894 0.084 Uiso 0.5 1 calc R . P A 1
H12A H 0.5982 0.0154 0.7810 0.084 Uiso 0.5 1 calc R . P B 2
C15 C 0.7797(3) 0.1523(2) 0.5195(2) 0.0460(7) Uani 1 1 d D . . . .
H15 H 0.6939 0.1729 0.5176 0.055 Uiso 0.5 1 calc R . P C 2
H15A H 0.7086 0.2033 0.5251 0.055 Uiso 0.5 1 calc R . P D 3
C18 C 0.2801(2) 0.2766(2) 0.73888(16) 0.0332(5) Uani 1 1 d . . . . .
C19 C 0.2979(3) 0.2549(2) 0.82260(17) 0.0413(6) Uani 1 1 d . . . . .
C20 C 0.2265(3) 0.3182(3) 0.8664(2) 0.0572(9) Uani 1 1 d . . . . .
H20 H 0.2367 0.3050 0.9216 0.069 Uiso 1 1 calc R . . . .
C21 C 0.1414(3) 0.3996(4) 0.8302(3) 0.0674(11) Uani 1 1 d . . . . .
H21 H 0.0962 0.4417 0.8605 0.081 Uiso 1 1 calc R . . . .
C22 C 0.1236(3) 0.4187(3) 0.7488(2) 0.0559(8) Uani 1 1 d . . . . .
H22 H 0.0654 0.4734 0.7246 0.067 Uiso 1 1 calc R . . . .
C23 C 0.1911(2) 0.3575(2) 0.70216(18) 0.0395(6) Uani 1 1 d . . . . .
C24 C 0.3898(3) 0.1641(3) 0.86312(18) 0.0462(7) Uani 1 1 d . . . . .
H24 H 0.4563 0.1560 0.8262 0.055 Uiso 1 1 calc R . . . .
C25 C 0.4365(4) 0.1763(3) 0.9416(2) 0.0594(9) Uani 1 1 d . . . . .
H25A H 0.4608 0.2391 0.9322 0.089 Uiso 1 1 calc GR . . . .
H25B H 0.5022 0.1216 0.9603 0.089 Uiso 1 1 calc GR . . . .
H25C H 0.3756 0.1759 0.9814 0.089 Uiso 1 1 calc GR . . . .
C26 C 0.3432(4) 0.0678(3) 0.8790(2) 0.0644(10) Uani 1 1 d . . . . .
H26A H 0.2757 0.0747 0.9133 0.097 Uiso 1 1 calc GR . . . .
H26B H 0.4031 0.0115 0.9045 0.097 Uiso 1 1 calc GR . . . .
H26C H 0.3216 0.0568 0.8291 0.097 Uiso 1 1 calc GR . . . .
C27 C 0.1650(3) 0.3806(2) 0.61305(18) 0.0424(6) Uani 1 1 d . . . . .
H27 H 0.2160 0.3275 0.5905 0.051 Uiso 1 1 calc R . . . .
C28 C 0.1911(3) 0.4809(3) 0.5695(2) 0.0590(9) Uani 1 1 d . . . . .
H28A H 0.1447 0.5339 0.5922 0.089 Uiso 1 1 calc GR . . . .
H28B H 0.1722 0.4934 0.5138 0.089 Uiso 1 1 calc GR . . . .
H28C H 0.2729 0.4787 0.5750 0.089 Uiso 1 1 calc GR . . . .
C29 C 0.0374(3) 0.3803(3) 0.5973(2) 0.0547(8) Uani 1 1 d . . . . .
H29A H 0.0198 0.3179 0.6265 0.082 Uiso 1 1 calc GR . . . .
H29B H 0.0266 0.3872 0.5410 0.082 Uiso 1 1 calc GR . . . .
H29C H -0.0142 0.4356 0.6145 0.082 Uiso 1 1 calc GR . . . .
C30 C 0.5574(4) 0.3382(3) 0.7638(2) 0.0626(11) Uani 1 1 d . . . . .
H30 H 0.5145 0.3167 0.8091 0.075 Uiso 1 1 calc R . . . .
C31 C 0.6620(4) 0.2775(3) 0.7479(2) 0.0664(12) Uani 1 1 d . . . . .
H31 H 0.6905 0.2154 0.7824 0.080 Uiso 1 1 calc R . . . .
C32 C 0.7243(3) 0.3098(3) 0.6802(3) 0.0626(11) Uani 1 1 d . . . . .
H32 H 0.7951 0.2693 0.6687 0.075 Uiso 1 1 calc R . . . .
C33 C 0.6811(3) 0.4029(2) 0.6291(2) 0.0510(8) Uani 1 1 d . . . . .
H33 H 0.7235 0.4230 0.5833 0.061 Uiso 1 1 calc R . . . .
C34 C 0.5763(3) 0.4675(2) 0.64418(18) 0.0402(6) Uani 1 1 d . . . . .
C35 C 0.5152(3) 0.4313(3) 0.71267(19) 0.0482(7) Uani 1 1 d . . . . .
H35 H 0.4439 0.4709 0.7245 0.058 Uiso 1 1 calc R . . . .
C36 C 0.4110(3) 0.6822(3) 0.6659(2) 0.0513(8) Uani 1 1 d . . . . .
C37 C 0.4346(4) 0.7565(3) 0.7013(2) 0.0631(9) Uani 1 1 d . . . . .
H37 H 0.5035 0.7789 0.6883 0.076 Uiso 1 1 calc R . . . .
C38 C 0.3566(4) 0.7976(4) 0.7559(3) 0.0771(12) Uani 1 1 d . . . . .
H38 H 0.3735 0.8476 0.7780 0.093 Uiso 1 1 calc R . . . .
C39 C 0.2541(4) 0.7640(4) 0.7771(3) 0.0828(15) Uani 1 1 d . . . . .
H39 H 0.2021 0.7917 0.8132 0.099 Uiso 1 1 calc R . . . .
C40 C 0.2295(4) 0.6900(4) 0.7448(3) 0.0773(13) Uani 1 1 d . . . . .
H40 H 0.1621 0.6658 0.7600 0.093 Uiso 1 1 calc R . . . .
C41 C 0.3068(3) 0.6508(4) 0.6887(2) 0.0656(10) Uani 1 1 d . . . . .
H41 H 0.2879 0.6022 0.6659 0.079 Uiso 1 1 calc R . . . .
C42 C 0.6906(3) 0.6605(2) 0.61301(19) 0.0432(7) Uani 1 1 d . . . . .
C43 C 0.7416(3) 0.7338(3) 0.5644(2) 0.0509(8) Uani 1 1 d . . . . .
H43 H 0.7083 0.7664 0.5145 0.061 Uiso 1 1 calc R . . . .
C44 C 0.8400(3) 0.7603(3) 0.5870(3) 0.0665(10) Uani 1 1 d . . . . .
H44 H 0.8714 0.8098 0.5527 0.080 Uiso 1 1 calc R . . . .
C45 C 0.8905(3) 0.7128(4) 0.6602(3) 0.0736(12) Uani 1 1 d . . . . .
H45 H 0.9565 0.7300 0.6759 0.088 Uiso 1 1 calc R . . . .
C46 C 0.8436(4) 0.6401(4) 0.7099(3) 0.0723(12) Uani 1 1 d . . . . .
H46 H 0.8780 0.6077 0.7595 0.087 Uiso 1 1 calc R . . . .
C47 C 0.7443(4) 0.6140(3) 0.6869(2) 0.0598(9) Uani 1 1 d . . . . .
H47 H 0.7134 0.5646 0.7217 0.072 Uiso 1 1 calc R . . . .
C13 C 0.727(3) -0.012(3) 0.8788(13) 0.090(9) Uani 0.5 1 d D . P E 1
H13A H 0.7949 -0.0654 0.8949 0.135 Uiso 0.5 1 calc GR . P E 1
H13B H 0.6691 -0.0150 0.9206 0.135 Uiso 0.5 1 calc GR . P E 1
H13C H 0.7490 0.0519 0.8691 0.135 Uiso 0.5 1 calc GR . P E 1
C14 C 0.660(4) -0.1295(15) 0.806(2) 0.098(10) Uani 0.5 1 d D . P E 1
H14A H 0.6103 -0.1283 0.7624 0.147 Uiso 0.5 1 calc GR . P E 1
H14B H 0.6240 -0.1538 0.8558 0.147 Uiso 0.5 1 calc GR . P E 1
H14C H 0.7348 -0.1734 0.8014 0.147 Uiso 0.5 1 calc GR . P E 1
C13A C 0.690(2) 0.002(2) 0.8820(12) 0.070(5) Uani 0.5 1 d D . P E 2
H13D H 0.7617 -0.0397 0.9070 0.104 Uiso 0.5 1 calc GR . P E 2
H13E H 0.6249 -0.0107 0.9162 0.104 Uiso 0.5 1 calc GR . P E 2
H13F H 0.6928 0.0716 0.8734 0.104 Uiso 0.5 1 calc GR . P E 2
C14A C 0.668(4) -0.1346(12) 0.823(2) 0.079(6) Uani 0.5 1 d D . P E 2
H14D H 0.6554 -0.1554 0.7752 0.118 Uiso 0.5 1 calc GR . P E 2
H14E H 0.6033 -0.1426 0.8592 0.118 Uiso 0.5 1 calc GR . P E 2
H14F H 0.7394 -0.1755 0.8482 0.118 Uiso 0.5 1 calc GR . P E 2
C16 C 0.8187(9) 0.0950(7) 0.4509(5) 0.065(2) Uani 0.5 1 d D . P F 2
H16A H 0.9023 0.0845 0.4442 0.097 Uiso 0.5 1 calc GR . P F 2
H16B H 0.7808 0.1344 0.4019 0.097 Uiso 0.5 1 calc GR . P F 2
H16C H 0.7970 0.0309 0.4646 0.097 Uiso 0.5 1 calc GR . P F 2
C17 C 0.8261(9) 0.2495(6) 0.4973(6) 0.061(2) Uani 0.5 1 d D . P F 2
H17A H 0.7923 0.2928 0.5324 0.092 Uiso 0.5 1 calc GR . P F 2
H17B H 0.8050 0.2835 0.4429 0.092 Uiso 0.5 1 calc GR . P F 2
H17C H 0.9100 0.2328 0.5025 0.092 Uiso 0.5 1 calc GR . P F 2
C16A C 0.7508(8) 0.0911(6) 0.4654(5) 0.0568(18) Uani 0.5 1 d D . P F 3
H16D H 0.8101 0.0299 0.4703 0.085 Uiso 0.5 1 calc GR . P F 3
H16E H 0.7477 0.1293 0.4110 0.085 Uiso 0.5 1 calc GR . P F 3
H16F H 0.6760 0.0751 0.4802 0.085 Uiso 0.5 1 calc GR . P F 3
C17A C 0.8755(7) 0.2073(8) 0.4878(5) 0.059(2) Uani 0.5 1 d D . P F 3
H17D H 0.8919 0.2424 0.5263 0.089 Uiso 0.5 1 calc GR . P F 3
H17E H 0.8503 0.2549 0.4384 0.089 Uiso 0.5 1 calc GR . P F 3
H17F H 0.9452 0.1596 0.4784 0.089 Uiso 0.5 1 calc GR . P F 3
C53 C 0.8379(11) 0.2993(8) 0.8800(7) 0.124(5) Uani 0.5 1 d . U P G 1
H53 H 0.8576 0.3459 0.8362 0.149 Uiso 0.5 1 calc R . P G 1
C52 C 0.7440(10) 0.3289(8) 0.9287(10) 0.136(6) Uani 0.5 1 d G U P G 1
H52 H 0.7008 0.3953 0.9175 0.163 Uiso 0.5 1 calc R . P G 1
C51 C 0.7146(8) 0.2593(11) 0.9942(9) 0.128(5) Uani 0.5 1 d G U P G 1
H51 H 0.6517 0.2791 1.0267 0.153 Uiso 0.5 1 calc R . P G 1
C50 C 0.7791(11) 0.1601(10) 1.0109(6) 0.136(6) Uani 0.5 1 d G U P G 1
H50 H 0.7594 0.1135 1.0547 0.163 Uiso 0.5 1 calc R . P G 1
C49 C 0.8730(9) 0.1305(7) 0.9622(7) 0.123(4) Uani 0.5 1 d G U P G 1
H49 H 0.9162 0.0642 0.9734 0.147 Uiso 0.5 1 calc R . P G 1
C48 C 0.9025(7) 0.2001(9) 0.8967(6) 0.094(3) Uani 0.5 1 d G U P G 1
C54 C 0.9884(10) 0.1823(12) 0.8377(8) 0.111(3) Uani 0.5 1 d . U P G 1
H54A H 0.9579 0.1546 0.7992 0.167 Uiso 0.5 1 calc GR . P G 1
H54B H 1.0570 0.1354 0.8625 0.167 Uiso 0.5 1 calc GR . P G 1
H54C H 1.0086 0.2447 0.8113 0.167 Uiso 0.5 1 calc GR . P G 1
C48A C 0.8295(8) 0.2924(6) 0.9029(5) 0.088(3) Uani 0.5 1 d . U P H 2
C53A C 0.7369(7) 0.2798(6) 0.9557(5) 0.078(3) Uani 0.5 1 d G U P H 2
H53A H 0.6660 0.3273 0.9481 0.094 Uiso 0.5 1 calc R . P H 2
C52A C 0.7504(8) 0.1964(7) 1.0197(5) 0.085(3) Uani 0.5 1 d G U P H 2
H52A H 0.6885 0.1880 1.0550 0.103 Uiso 0.5 1 calc R . P H 2
C51A C 0.8565(9) 0.1255(6) 1.0310(5) 0.109(4) Uani 0.5 1 d G U P H 2
H51A H 0.8655 0.0697 1.0739 0.131 Uiso 0.5 1 calc R . P H 2
C50A C 0.9490(7) 0.1380(6) 0.9783(7) 0.112(4) Uani 0.5 1 d G U P H 2
H50A H 1.0200 0.0906 0.9858 0.135 Uiso 0.5 1 calc R . P H 2
C49A C 0.9355(7) 0.2215(7) 0.9142(6) 0.113(4) Uani 0.5 1 d G U P H 2
H49A H 0.9975 0.2298 0.8789 0.136 Uiso 0.5 1 calc R . P H 2
C54A C 0.8221(12) 0.3920(9) 0.8439(7) 0.100(3) Uani 0.5 1 d . U P H 2
H54D H 0.7414 0.4233 0.8310 0.149 Uiso 0.5 1 calc GR . P H 2
H54E H 0.8642 0.3810 0.7961 0.149 Uiso 0.5 1 calc GR . P H 2
H54F H 0.8561 0.4353 0.8672 0.149 Uiso 0.5 1 calc GR . P H 2
C1_1 C 0.5835(16) 0.6367(13) 0.9089(11) 0.183(8) Uani 0.5 1 d D U P I -1
H1A_1 H 0.5431 0.7020 0.9163 0.274 Uiso 0.5 1 calc GR . P I -1
H1B_1 H 0.5712 0.6319 0.8552 0.274 Uiso 0.5 1 calc GR . P I -1
H1C_1 H 0.6660 0.6275 0.9179 0.274 Uiso 0.5 1 calc GR . P I -1
C2_1 C 0.5386(14) 0.5591(11) 0.9655(8) 0.113(5) Uani 0.5 1 d D U P I -1
C3_1 C 0.5703(13) 0.5232(11) 1.0439(8) 0.078(3) Uani 0.5 1 d D U P I -1
H3_1 H 0.6269 0.5489 1.0632 0.094 Uiso 0.5 1 calc R . P I -1
C4_1 C 0.5224(14) 0.4491(11) 1.0982(8) 0.092(3) Uani 0.5 1 d D U P I -1
H4_1 H 0.5417 0.4272 1.1522 0.110 Uiso 0.5 1 calc R . P I -1
C5_1 C 0.4452(17) 0.4136(14) 1.0622(11) 0.117(5) Uani 0.5 1 d D U P I -1
H5_1 H 0.4115 0.3630 1.0927 0.140 Uiso 0.5 1 calc R . P I -1
C6_1 C 0.4153(18) 0.4494(16) 0.9831(11) 0.116(6) Uani 0.5 1 d D U P I -1
H6_1 H 0.3620 0.4210 0.9630 0.139 Uiso 0.5 1 calc R . P I -1
C7_1 C 0.4571(18) 0.5233(16) 0.9314(11) 0.140(7) Uani 0.5 1 d D U P I -1
H7_1 H 0.4333 0.5474 0.8783 0.168 Uiso 0.5 1 calc R . P I -1
C1_2 C 0.0030(16) 0.3317(11) 1.0689(9) 0.123(5) Uani 0.5 1 d D U P J -1
H1A_2 H -0.0530 0.3353 1.1117 0.185 Uiso 0.5 1 calc GR . P J -1
H1B_2 H 0.0795 0.2988 1.0908 0.185 Uiso 0.5 1 calc GR . P J -1
H1C_2 H -0.0187 0.2940 1.0342 0.185 Uiso 0.5 1 calc GR . P J -1
C2_2 C 0.0048(8) 0.4343(8) 1.0231(5) 0.082(2) Uani 0.5 1 d D U P J -1
C3_2 C -0.0999(12) 0.4879(10) 0.9848(10) 0.089(3) Uani 0.5 1 d D U P J -1
H3_2 H -0.1640 0.4581 0.9892 0.106 Uiso 0.5 1 calc R . P J -1
C4_2 C -0.1091(10) 0.5845(9) 0.9405(7) 0.102(3) Uani 0.5 1 d D U P J -1
H4_2 H -0.1815 0.6189 0.9178 0.122 Uiso 0.5 1 calc R . P J -1
C5_2 C -0.0200(14) 0.6334(12) 0.9276(10) 0.115(4) Uani 0.5 1 d D U P J -1
H5_2 H -0.0280 0.6977 0.8948 0.138 Uiso 0.5 1 calc R . P J -1
C6_2 C 0.0830(12) 0.5811(11) 0.9664(8) 0.115(4) Uani 0.5 1 d D U P J -1
H6_2 H 0.1466 0.6117 0.9615 0.138 Uiso 0.5 1 calc R . P J -1
C7_2 C 0.0945(14) 0.4843(12) 1.0127(11) 0.096(4) Uani 0.5 1 d D U P J -1
H7_2 H 0.1660 0.4516 1.0377 0.116 Uiso 0.5 1 calc R . P J -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 3.3221(5) 2_666 ?
Sn1 C34 2.222(3) . ?
Sn1 C36 2.218(3) . ?
Sn1 C42 2.196(3) . ?
Ca1 Sn1 3.3222(5) 2_666 ?
Ca1 N1 2.319(2) . ?
Ca1 N2 2.330(2) . ?
Ca1 C30 2.857(3) . ?
Ca1 C31 2.836(3) . ?
Ca1 C32 2.851(3) . ?
Ca1 C33 2.901(3) . ?
Ca1 C34 2.987(3) . ?
Ca1 C35 2.917(3) . ?
N1 C2 1.324(4) . ?
N1 C6 1.436(4) . ?
N2 C4 1.327(4) . ?
N2 C18 1.435(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.512(4) . ?
C2 C3 1.413(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.411(4) . ?
C4 C5 1.516(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.411(5) . ?
C6 C11 1.396(4) . ?
C7 C8 1.395(5) . ?
C7 C12 1.520(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.357(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(5) . ?
C11 C15 1.514(5) . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 C13 1.543(13) . ?
C12 C14 1.518(14) . ?
C12 C13A 1.531(13) . ?
C12 C14A 1.532(13) . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 C16 1.564(8) . ?
C15 C17 1.536(8) . ?
C15 C16A 1.498(8) . ?
C15 C17A 1.510(7) . ?
C18 C19 1.414(4) . ?
C18 C23 1.399(4) . ?
C19 C20 1.396(5) . ?
C19 C24 1.515(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(4) . ?
C23 C27 1.520(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.540(4) . ?
C24 C26 1.527(5) . ?
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 H27 0.9800 . ?
C27 C28 1.518(5) . ?
C27 C29 1.534(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.373(6) . ?
C30 C35 1.389(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.397(5) . ?
C34 C35 1.396(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.402(5) . ?
C36 C41 1.396(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.399(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.372(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.402(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.390(5) . ?
C42 C47 1.393(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.371(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.366(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.396(6) . ?
C47 H47 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C53 H53 0.9300 . ?
C53 C52 1.3900 . ?
C53 C48 1.3900 . ?
C52 H52 0.9300 . ?
C52 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C48 1.3900 . ?
C48 C54 1.411(13) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C48A C53A 1.3900 . ?
C48A C49A 1.3900 . ?
C48A C54A 1.507(13) . ?
C53A H53A 0.9300 . ?
C53A C52A 1.3900 . ?
C52A H52A 0.9300 . ?
C52A C51A 1.3900 . ?
C51A H51A 0.9300 . ?
C51A C50A 1.3900 . ?
C50A H50A 0.9300 . ?
C50A C49A 1.3900 . ?
C49A H49A 0.9300 . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C1_1 C2_1 1.454(5) . ?
C2_1 C3_1 1.362(11) . ?
C2_1 C7_1 1.385(12) . ?
C3_1 H3_1 0.9300 . ?
C3_1 C4_1 1.420(11) . ?
C4_1 H4_1 0.9300 . ?
C4_1 C5_1 1.360(11) . ?
C5_1 H5_1 0.9300 . ?
C5_1 C6_1 1.369(13) . ?
C6_1 H6_1 0.9300 . ?
C6_1 C7_1 1.361(12) . ?
C7_1 H7_1 0.9300 . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C1_2 C2_2 1.471(14) . ?
C2_2 C3_2 1.390(12) . ?
C2_2 C7_2 1.372(11) . ?
C3_2 H3_2 0.9300 . ?
C3_2 C4_2 1.369(12) . ?
C4_2 H4_2 0.9300 . ?
C4_2 C5_2 1.355(12) . ?
C5_2 H5_2 0.9300 . ?
C5_2 C6_2 1.374(13) . ?
C6_2 H6_2 0.9300 . ?
C6_2 C7_2 1.382(12) . ?
C7_2 H7_2 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
C34 Sn1 Ca1 130.80(8) . 2_666 ?
C36 Sn1 Ca1 122.05(9) . 2_666 ?
C36 Sn1 C34 94.66(12) . . ?
C42 Sn1 Ca1 111.37(9) . 2_666 ?
C42 Sn1 C34 92.91(11) . . ?
C42 Sn1 C36 97.30(12) . . ?
N1 Ca1 Sn1 110.85(6) . 2_666 ?
N1 Ca1 N2 82.69(8) . . ?
N1 Ca1 C30 103.63(11) . . ?
N1 Ca1 C31 82.73(11) . . ?
N1 Ca1 C32 86.73(9) . . ?
N1 Ca1 C33 111.69(9) . . ?
N1 Ca1 C34 136.11(8) . . ?
N1 Ca1 C35 130.78(9) . . ?
N2 Ca1 Sn1 115.44(6) . 2_666 ?
N2 Ca1 C30 85.33(10) . . ?
N2 Ca1 C31 100.88(11) . . ?
N2 Ca1 C32 128.91(11) . . ?
N2 Ca1 C33 141.38(10) . . ?
N2 Ca1 C34 120.73(8) . . ?
N2 Ca1 C35 94.99(9) . . ?
C30 Ca1 Sn1 141.31(7) . 2_666 ?
C30 Ca1 C33 56.89(11) . . ?
C30 Ca1 C34 49.24(9) . . ?
C30 Ca1 C35 27.82(10) . . ?
C31 Ca1 Sn1 142.20(8) . 2_666 ?
C31 Ca1 C30 27.92(13) . . ?
C31 Ca1 C32 28.06(13) . . ?
C31 Ca1 C33 49.38(10) . . ?
C31 Ca1 C34 58.04(9) . . ?
C31 Ca1 C35 49.25(12) . . ?
C32 Ca1 Sn1 115.05(9) . 2_666 ?
C32 Ca1 C30 49.17(14) . . ?
C32 Ca1 C33 27.97(9) . . ?
C32 Ca1 C34 49.42(9) . . ?
C32 Ca1 C35 56.98(12) . . ?
C33 Ca1 Sn1 93.40(8) . 2_666 ?
C33 Ca1 C34 27.39(9) . . ?
C33 Ca1 C35 47.97(10) . . ?
C34 Ca1 Sn1 92.70(6) . 2_666 ?
C35 Ca1 Sn1 114.20(7) . 2_666 ?
C35 Ca1 C34 27.32(9) . . ?
C2 N1 Ca1 112.07(18) . . ?
C2 N1 C6 118.2(2) . . ?
C6 N1 Ca1 127.65(18) . . ?
C4 N2 Ca1 113.04(17) . . ?
C4 N2 C18 121.0(2) . . ?
C18 N2 Ca1 122.79(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 120.6(3) . . ?
N1 C2 C3 124.7(3) . . ?
C3 C2 C1 114.7(3) . . ?
C2 C3 H3 114.6 . . ?
C4 C3 C2 130.9(3) . . ?
C4 C3 H3 114.6 . . ?
N2 C4 C3 124.3(2) . . ?
N2 C4 C5 121.6(3) . . ?
C3 C4 C5 114.2(3) . . ?
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 119.1(3) . . ?
C11 C6 N1 121.0(3) . . ?
C11 C6 C7 119.8(3) . . ?
C6 C7 C12 122.0(3) . . ?
C8 C7 C6 118.8(4) . . ?
C8 C7 C12 119.2(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(4) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 122.4(3) . . ?
C10 C11 C6 118.6(3) . . ?
C10 C11 C15 118.9(3) . . ?
C7 C12 H12 109.5 . . ?
C7 C12 H12A 106.4 . . ?
C7 C12 C13 105.6(15) . . ?
C7 C12 C13A 117.5(13) . . ?
C7 C12 C14A 114.6(14) . . ?
C13 C12 H12 109.5 . . ?
C14 C12 C7 108.9(15) . . ?
C14 C12 H12 109.5 . . ?
C14 C12 C13 114(2) . . ?
C13A C12 H12A 106.4 . . ?
C13A C12 C14A 104.7(19) . . ?
C14A C12 H12A 106.4 . . ?
C11 C15 H15 106.8 . . ?
C11 C15 H15A 107.4 . . ?
C11 C15 C16 113.0(4) . . ?
C11 C15 C17 116.1(5) . . ?
C16 C15 H15 106.8 . . ?
C17 C15 H15 106.8 . . ?
C17 C15 C16 106.7(5) . . ?
C16A C15 C11 110.3(4) . . ?
C16A C15 H15A 107.4 . . ?
C16A C15 C17A 113.9(6) . . ?
C17A C15 C11 110.0(4) . . ?
C17A C15 H15A 107.4 . . ?
C19 C18 N2 118.3(2) . . ?
C23 C18 N2 121.0(2) . . ?
C23 C18 C19 120.5(3) . . ?
C18 C19 C24 120.6(3) . . ?
C20 C19 C18 117.9(3) . . ?
C20 C19 C24 121.5(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 122.3(3) . . ?
C22 C23 C18 118.9(3) . . ?
C22 C23 C27 118.7(3) . . ?
C19 C24 H24 107.5 . . ?
C19 C24 C25 113.2(3) . . ?
C19 C24 C26 111.1(3) . . ?
C25 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C26 C24 C25 109.7(3) . . ?
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 . . ?
C23 C27 H27 107.9 . . ?
C23 C27 C29 111.8(3) . . ?
C28 C27 C23 111.9(3) . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C29 109.4(3) . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Ca1 C30 H30 117.3 . . ?
C31 C30 Ca1 75.2(2) . . ?
C31 C30 H30 119.8 . . ?
C31 C30 C35 120.5(4) . . ?
C35 C30 Ca1 78.50(19) . . ?
C35 C30 H30 119.8 . . ?
Ca1 C31 H31 117.0 . . ?
C30 C31 Ca1 76.9(2) . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.3(3) . . ?
C32 C31 Ca1 76.6(2) . . ?
C32 C31 H31 120.4 . . ?
Ca1 C32 H32 117.3 . . ?
C31 C32 Ca1 75.4(2) . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(4) . . ?
C33 C32 Ca1 78.03(19) . . ?
C33 C32 H32 120.1 . . ?
Ca1 C33 H33 118.1 . . ?
C32 C33 Ca1 74.01(18) . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.5(3) . . ?
C34 C33 Ca1 79.75(18) . . ?
C34 C33 H33 118.8 . . ?
Sn1 C34 Ca1 131.85(12) . . ?
C33 C34 Sn1 120.0(2) . . ?
C33 C34 Ca1 72.86(18) . . ?
C35 C34 Sn1 123.4(2) . . ?
C35 C34 Ca1 73.54(18) . . ?
C35 C34 C33 115.7(3) . . ?
Ca1 C35 H35 119.0 . . ?
C30 C35 Ca1 73.7(2) . . ?
C30 C35 C34 122.1(4) . . ?
C30 C35 H35 118.9 . . ?
C34 C35 Ca1 79.14(19) . . ?
C34 C35 H35 118.9 . . ?
C37 C36 Sn1 120.1(3) . . ?
C41 C36 Sn1 123.3(3) . . ?
C41 C36 C37 116.5(3) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.5(4) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(5) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C36 C41 C40 122.4(4) . . ?
C36 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
C43 C42 Sn1 120.5(2) . . ?
C43 C42 C47 116.1(3) . . ?
C47 C42 Sn1 123.5(3) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 C42 122.8(4) . . ?
C44 C43 H43 118.6 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.5(4) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.7(4) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(4) . . ?
C47 C46 H46 119.7 . . ?
C42 C47 C46 121.4(4) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12 C14A H14D 109.5 . . ?
C12 C14A H14E 109.5 . . ?
C12 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C48 120.0 . . ?
C48 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C53 C48 C54 112.0(11) . . ?
C49 C48 C53 120.0 . . ?
C49 C48 C54 127.9(11) . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53A C48A C49A 120.0 . . ?
C53A C48A C54A 119.2(8) . . ?
C49A C48A C54A 119.8(8) . . ?
C48A C53A H53A 120.0 . . ?
C52A C53A C48A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C54A H54D 109.5 . . ?
C48A C54A H54E 109.5 . . ?
C48A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
C3_1 C2_1 C1_1 125.6(14) . . ?
C3_1 C2_1 C7_1 121.7(11) . . ?
C7_1 C2_1 C1_1 112.7(14) . . ?
C2_1 C3_1 H3_1 117.9 . . ?
C2_1 C3_1 C4_1 124.1(10) . . ?
C4_1 C3_1 H3_1 117.9 . . ?
C3_1 C4_1 H4_1 123.7 . . ?
C5_1 C4_1 C3_1 112.5(11) . . ?
C5_1 C4_1 H4_1 123.7 . . ?
C4_1 C5_1 H5_1 118.7 . . ?
C4_1 C5_1 C6_1 122.6(13) . . ?
C6_1 C5_1 H5_1 118.7 . . ?
C5_1 C6_1 H6_1 117.4 . . ?
C7_1 C6_1 C5_1 125.2(14) . . ?
C7_1 C6_1 H6_1 117.4 . . ?
C2_1 C7_1 H7_1 123.2 . . ?
C6_1 C7_1 C2_1 113.6(13) . . ?
C6_1 C7_1 H7_1 123.2 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
C3_2 C2_2 C1_2 114.9(11) . . ?
C7_2 C2_2 C1_2 129.5(12) . . ?
C7_2 C2_2 C3_2 115.6(10) . . ?
C2_2 C3_2 H3_2 119.9 . . ?
C4_2 C3_2 C2_2 120.2(12) . . ?
C4_2 C3_2 H3_2 119.9 . . ?
C3_2 C4_2 H4_2 117.7 . . ?
C5_2 C4_2 C3_2 124.6(13) . . ?
C5_2 C4_2 H4_2 117.7 . . ?
C4_2 C5_2 H5_2 122.4 . . ?
C4_2 C5_2 C6_2 115.1(12) . . ?
C6_2 C5_2 H5_2 122.4 . . ?
C5_2 C6_2 H6_2 119.2 . . ?
C5_2 C6_2 C7_2 121.6(12) . . ?
C7_2 C6_2 H6_2 119.2 . . ?
C2_2 C7_2 C6_2 122.7(12) . . ?
C2_2 C7_2 H7_2 118.7 . . ?
C6_2 C7_2 H7_2 118.7 . . ?

#===end

# start Validation Reply Form
_vrf_PLAT305_s18msh155-cpd-3     
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PROBLEM: Isolated Hydrogen Atom (Outside Bond Range ??) H1 Check
RESPONSE: H1 is a bridging hydride
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# end Validation Reply Form
