#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:43:30 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257526 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704903.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7704903
loop_
_publ_author_name
'Morris, Louis J.'
'Rajabi, Nasir A.'
'Mahon, Mary F.'
'Manners, Ian'
'McMullin, Claire L.'
'Hill, Michael S.'
_publ_section_title
;
 Synthesis and reactivity of alkaline-earth stannanide complexes by
 hydride-mediated distannane metathesis and organostannane
 dehydrogenation.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10523
_journal_page_last               10534
_journal_paper_doi               10.1039/d0dt02406f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C51 H64 Mg N2 O Sn'
_chemical_formula_sum            'C51 H64 Mg N2 O Sn'
_chemical_formula_weight         864.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-12-17
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-05-12 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9625(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.75040(6)
_cell_length_b                   19.53398(9)
_cell_length_c                   20.68576(10)
_cell_measurement_reflns_used    36894
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9940
_cell_measurement_theta_min      3.7600
_cell_volume                     4745.26(4)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_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
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.072
_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_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0356
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8952
_reflns_number_total             9472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02406f2.cif
_cod_data_source_block           s19msh188-Cpd-9THF
_cod_depositor_comments
;Adding full bibliography for 7704902--7704908.cif.

 Adding full bibliography for 7704902--7704908.cif.
;
_cod_database_code               7704903
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, 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)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.80604(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
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'
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_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_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) . . . . ?
