#------------------------------------------------------------------------------
#$Date: 2026-05-05 10:53:45 +0200 (Tue, 05 May 2026) $
#$Revision: 305770 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/66/1576693.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_1576693
loop_
_publ_author_name
'Gilch, Jonas M.'
'Keil, Philip M.'
'Iddrisu, Mustapha'
'Szilvási, Tibor'
'Hadlington, Terrance J.'
_publ_section_title
;
 Cooperative metathesis of H-H/Sn-CAr bonds in
 stannylene-Ni⁰ systems.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              7938
_journal_page_last               7946
_journal_paper_doi               10.1039/d5sc09496h
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C58 H92 N3 Ni P Si Sn'
_chemical_formula_sum            'C58 H92 N3 Ni P Si Sn'
_chemical_formula_weight         1067.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-10-01 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.27(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.766(3)
_cell_length_b                   19.113(4)
_cell_length_c                   23.772(5)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      1.92
_cell_volume                     5791(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            78166
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.140
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       rod
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         11378
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0282P)²+4.4854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9827
_reflns_number_total             11378
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc09496h2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 1576689--1576698.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576693
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
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'
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 0.59162(2) 0.82054(2) 0.74921(2) 0.02716(5) Uani 1 1 d . . . . .
Ni1 Ni 0.60236(2) 0.74000(2) 0.67064(2) 0.01930(6) Uani 1 1 d . . . . .
P1 P 0.43393(4) 0.73400(3) 0.65713(2) 0.01980(11) Uani 1 1 d . . . . .
Si04 Si 0.42215(4) 0.69988(3) 0.78934(2) 0.02036(12) Uani 1 1 d . . . . .
N2 N 0.79868(13) 0.67962(9) 0.62916(7) 0.0230(4) Uani 1 1 d . . . . .
N1 N 0.49131(13) 0.77502(9) 0.80822(7) 0.0211(3) Uani 1 1 d . . . . .
N3 N 0.72652(13) 0.74358(9) 0.56369(7) 0.0221(4) Uani 1 1 d . . . . .
C20 C 0.39694(16) 0.66483(10) 0.60348(8) 0.0218(4) Uani 1 1 d . . . . .
H20 H 0.411619 0.685244 0.566002 0.026 Uiso 1 1 calc R U . . .
C32 C 0.71073(15) 0.72007(10) 0.61755(8) 0.0203(4) Uani 1 1 d . . . . .
C33 C 0.86453(17) 0.67828(12) 0.58460(9) 0.0309(5) Uani 1 1 d . . . . .
H33 H 0.928811 0.653453 0.583228 0.037 Uiso 1 1 calc R U . . .
C25 C 0.47104(17) 0.60159(11) 0.61196(9) 0.0273(5) Uani 1 1 d . . . . .
H25A H 0.544601 0.618232 0.614463 0.033 Uiso 1 1 calc R U . . .
H25B H 0.457277 0.578232 0.647965 0.033 Uiso 1 1 calc R U . . .
C47 C 0.66467(17) 0.79570(11) 0.53234(8) 0.0246(4) Uani 1 1 d . . . . .
C34 C 0.81985(18) 0.71877(12) 0.54395(9) 0.0306(5) Uani 1 1 d . . . . .
H34 H 0.846884 0.728626 0.508394 0.037 Uiso 1 1 calc R U . . .
C1 C 0.46866(16) 0.82108(11) 0.85354(8) 0.0225(4) Uani 1 1 d . . . . .
C35 C 0.82937(16) 0.64679(11) 0.68276(8) 0.0243(4) Uani 1 1 d . . . . .
C13 C 0.31439(17) 0.68699(11) 0.84087(9) 0.0273(5) Uani 1 1 d . . . . .
H13 H 0.289060 0.735141 0.849388 0.033 Uiso 1 1 calc R U . . .
C6 C 0.40010(16) 0.87918(11) 0.84559(9) 0.0263(4) Uani 1 1 d . . . . .
C36 C 0.80907(17) 0.57548(11) 0.68984(9) 0.0280(5) Uani 1 1 d . . . . .
C40 C 0.88486(16) 0.68760(12) 0.72398(9) 0.0286(5) Uani 1 1 d . . . . .
C52 C 0.59457(17) 0.77427(11) 0.48808(9) 0.0263(4) Uani 1 1 d . . . . .
C21 C 0.28304(17) 0.63815(12) 0.59798(9) 0.0303(5) Uani 1 1 d . . . . .
H21A H 0.234761 0.678256 0.591543 0.036 Uiso 1 1 calc R U . . .
H21B H 0.265591 0.614972 0.633497 0.036 Uiso 1 1 calc R U . . .
C10 C 0.34370(18) 0.89561(12) 0.78891(9) 0.0329(5) Uani 1 1 d . . . . .
H10 H 0.370154 0.861818 0.760907 0.040 Uiso 1 1 calc R U . . .
C19 C 0.35336(17) 0.71017(13) 0.71726(8) 0.0304(5) Uani 1 1 d . . . . .
H19A H 0.317163 0.665559 0.707697 0.036 Uiso 1 1 calc R U . . .
H19B H 0.298447 0.746367 0.720091 0.036 Uiso 1 1 calc R U . . .
C24 C 0.45680(18) 0.54854(12) 0.56372(9) 0.0319(5) Uani 1 1 d . . . . .
H24A H 0.478358 0.570220 0.528370 0.038 Uiso 1 1 calc R U . . .
H24B H 0.502658 0.507608 0.571957 0.038 Uiso 1 1 calc R U . . .
C16 C 0.50780(19) 0.61928(12) 0.77996(10) 0.0341(5) Uani 1 1 d . . . . .
H16 H 0.536924 0.625068 0.742067 0.041 Uiso 1 1 calc R U . . .
C37 C 0.84656(19) 0.54432(13) 0.74046(10) 0.0360(5) Uani 1 1 d . . . . .
H37 H 0.834308 0.495975 0.746629 0.043 Uiso 1 1 calc R U . . .
C56 C 0.57989(17) 0.69811(11) 0.47135(9) 0.0285(5) Uani 1 1 d . . . . .
H56 H 0.595406 0.668366 0.505418 0.034 Uiso 1 1 calc R U . . .
C23 C 0.34303(19) 0.52419(12) 0.55578(10) 0.0347(5) Uani 1 1 d . . . . .
H23A H 0.335110 0.493849 0.522054 0.042 Uiso 1 1 calc R U . . .
H23B H 0.324843 0.496171 0.588864 0.042 Uiso 1 1 calc R U . . .
C41 C 0.75278(19) 0.53130(12) 0.64411(10) 0.0329(5) Uani 1 1 d . . . . .
H41 H 0.713114 0.563692 0.617609 0.040 Uiso 1 1 calc R U . . .
C44 C 0.91003(18) 0.76432(13) 0.71429(10) 0.0343(5) Uani 1 1 d . . . . .
H44 H 0.853505 0.783837 0.687958 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3673(2) 0.81549(15) 0.63535(18) 0.0231(7) Uani 0.751(4) 1 d . . P A 1
H26 H 0.370012 0.845044 0.670109 0.028 Uiso 0.751(4) 1 calc R U P A 1
C22 C 0.26789(19) 0.58602(12) 0.54879(10) 0.0337(5) Uani 1 1 d . . . . .
H22A H 0.194726 0.568625 0.546812 0.040 Uiso 1 1 calc R U . . .
H22B H 0.279860 0.610350 0.512956 0.040 Uiso 1 1 calc R U . . .
C2 C 0.52041(17) 0.81142(12) 0.90746(9) 0.0282(5) Uani 1 1 d . . . . .
C14 C 0.3515(2) 0.65587(15) 0.89810(10) 0.0416(6) Uani 1 1 d . . . . .
H14A H 0.292721 0.654697 0.922864 0.062 Uiso 1 1 calc R U . . .
H14B H 0.408035 0.684814 0.915281 0.062 Uiso 1 1 calc R U . . .
H14C H 0.377400 0.608212 0.892686 0.062 Uiso 1 1 calc R U . . .
C58 C 0.46815(19) 0.68174(14) 0.44776(10) 0.0392(6) Uani 1 1 d . . . . .
H58A H 0.417383 0.700218 0.473371 0.059 Uiso 1 1 calc R U . . .
H58B H 0.459308 0.630974 0.444204 0.059 Uiso 1 1 calc R U . . .
H58C H 0.456409 0.703592 0.410638 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4333(2) 0.91431(14) 0.94281(10) 0.0405(6) Uani 1 1 d . . . . .
H4 H 0.420826 0.945316 0.972933 0.049 Uiso 1 1 calc R U . . .
C5 C 0.38437(19) 0.92455(13) 0.89045(10) 0.0361(5) Uani 1 1 d . . . . .
H5 H 0.338684 0.963433 0.884597 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6033(2) 0.60873(15) 0.82064(11) 0.0514(7) Uani 1 1 d . . . . .
H18A H 0.580104 0.600236 0.858634 0.077 Uiso 1 1 calc R U . . .
H18B H 0.647362 0.650738 0.820908 0.077 Uiso 1 1 calc R U . . .
H18C H 0.643825 0.568449 0.808512 0.077 Uiso 1 1 calc R U . . .
C15 C 0.2167(2) 0.64708(16) 0.81755(11) 0.0459(7) Uani 1 1 d . . . . .
H15A H 0.236016 0.598787 0.808965 0.069 Uiso 1 1 calc R U . . .
H15B H 0.188230 0.670029 0.783114 0.069 Uiso 1 1 calc R U . . .
H15C H 0.163525 0.647006 0.845712 0.069 Uiso 1 1 calc R U . . .
C48 C 0.6847(2) 0.86675(12) 0.54468(9) 0.0328(5) Uani 1 1 d . . . . .
C3 C 0.50106(19) 0.85829(14) 0.95107(9) 0.0369(6) Uani 1 1 d . . . . .
H3 H 0.535323 0.851395 0.987171 0.044 Uiso 1 1 calc R U . . .
C38 C 0.9011(2) 0.58315(14) 0.78145(10) 0.0407(6) Uani 1 1 d . . . . .
H38 H 0.926252 0.561161 0.815434 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6743(2) 0.48053(14) 0.66790(12) 0.0475(7) Uani 1 1 d . . . . .
H43A H 0.711959 0.445946 0.691836 0.071 Uiso 1 1 calc R U . . .
H43B H 0.635345 0.456569 0.636839 0.071 Uiso 1 1 calc R U . . .
H43C H 0.625213 0.506467 0.690315 0.071 Uiso 1 1 calc R U . . .
C7 C 0.59935(19) 0.75318(15) 0.91641(10) 0.0399(6) Uani 1 1 d . . . . .
H7 H 0.575949 0.713554 0.891258 0.048 Uiso 1 1 calc R U . . .
C12 C 0.2251(2) 0.88558(15) 0.78922(11) 0.0430(6) Uani 1 1 d . . . . .
H12A H 0.209590 0.836824 0.798430 0.065 Uiso 1 1 calc R U . . .
H12B H 0.192823 0.896965 0.751948 0.065 Uiso 1 1 calc R U . . .
H12C H 0.196687 0.916517 0.817492 0.065 Uiso 1 1 calc R U . . .
C39 C 0.91956(18) 0.65362(14) 0.77359(10) 0.0373(6) Uani 1 1 d . . . . .
H39 H 0.956574 0.679455 0.802508 0.045 Uiso 1 1 calc R U . . .
C46 C 1.0145(2) 0.77245(16) 0.68613(12) 0.0496(7) Uani 1 1 d . . . . .
H46A H 1.071426 0.753255 0.710892 0.074 Uiso 1 1 calc R U . . .
H46B H 1.027761 0.822149 0.679292 0.074 Uiso 1 1 calc R U . . .
H46C H 1.011058 0.747152 0.650216 0.074 Uiso 1 1 calc R U . . .
C27A C 0.2594(9) 0.8257(12) 0.6139(13) 0.067(12) Uiso 0.249(4) 1 d D . P A 2
H27A H 0.236989 0.831000 0.652818 0.081 Uiso 0.249(4) 1 calc R U P A 2
H27B H 0.226032 0.782972 0.597538 0.081 Uiso 0.249(4) 1 calc R U P A 2
C49 C 0.6296(2) 0.91649(13) 0.51170(11) 0.0448(6) Uani 1 1 d . . . . .
H49 H 0.641020 0.964826 0.519047 0.054 Uiso 1 1 calc R U . . .
C51 C 0.5416(2) 0.82675(13) 0.45689(10) 0.0388(6) Uani 1 1 d . . . . .
H51 H 0.492699 0.814080 0.427010 0.047 Uiso 1 1 calc R U . . .
C42 C 0.8332(2) 0.49115(14) 0.61030(11) 0.0480(7) Uani 1 1 d . . . . .
H42A H 0.881607 0.524445 0.594228 0.072 Uiso 1 1 calc R U . . .
H42B H 0.796191 0.464838 0.579856 0.072 Uiso 1 1 calc R U . . .
H42C H 0.872710 0.458680 0.635348 0.072 Uiso 1 1 calc R U . . .
C57 C 0.6565(2) 0.67795(13) 0.42627(11) 0.0441(6) Uani 1 1 d . . . . .
H57A H 0.644543 0.708260 0.393270 0.066 Uiso 1 1 calc R U . . .
H57B H 0.644786 0.629071 0.415146 0.066 Uiso 1 1 calc R U . . .
H57C H 0.728789 0.683695 0.441699 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4423(3) 0.55145(13) 0.77563(13) 0.0545(8) Uani 1 1 d . . . . .
H17A H 0.486526 0.512818 0.763834 0.082 Uiso 1 1 calc R U . . .
H17B H 0.383344 0.557794 0.747856 0.082 Uiso 1 1 calc R U . . .
H17C H 0.415451 0.540642 0.812445 0.082 Uiso 1 1 calc R U . . .
C45 C 0.9134(2) 0.80852(15) 0.76833(12) 0.0492(7) Uani 1 1 d . . . . .
H45A H 0.849194 0.800695 0.788130 0.074 Uiso 1 1 calc R U . . .
H45B H 0.918807 0.858153 0.758563 0.074 Uiso 1 1 calc R U . . .
H45C H 0.974452 0.794905 0.792766 0.074 Uiso 1 1 calc R U . . .
C9 C 0.7074(2) 0.77707(18) 0.89834(13) 0.0559(8) Uani 1 1 d . . . . .
H9A H 0.701475 0.792167 0.858892 0.084 Uiso 1 1 calc R U . . .
H9B H 0.757173 0.738119 0.902456 0.084 Uiso 1 1 calc R U . . .
H9C H 0.732445 0.816164 0.922164 0.084 Uiso 1 1 calc R U . . .
C53 C 0.7658(3) 0.88975(14) 0.59019(11) 0.0531(8) Uani 1 1 d . . . . .
H53 H 0.783569 0.848304 0.614583 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5591(2) 0.89664(14) 0.46872(11) 0.0476(7) Uani 1 1 d . . . . .
H50 H 0.522067 0.931347 0.446990 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3686(2) 0.96953(15) 0.76804(13) 0.0531(7) Uani 1 1 d . . . . .
H11A H 0.336965 0.976030 0.729862 0.080 Uiso 1 1 calc R U . . .
H11B H 0.444839 0.975450 0.767622 0.080 Uiso 1 1 calc R U . . .
H11C H 0.339988 1.004262 0.793312 0.080 Uiso 1 1 calc R U . . .
C31 C 0.4312(2) 0.85603(16) 0.59385(14) 0.0353(8) Uani 0.751(4) 1 d . . P A 1
H31A H 0.429294 0.830948 0.557369 0.042 Uiso 0.751(4) 1 calc R U P A 1
H31B H 0.505273 0.858657 0.608551 0.042 Uiso 0.751(4) 1 calc R U P A 1
C30 C 0.3877(3) 0.93063(19) 0.58465(19) 0.0407(9) Uani 0.751(4) 1 d . . P A 1
H30A H 0.398667 0.957541 0.620075 0.049 Uiso 0.751(4) 1 calc R U P A 1
H30B H 0.427169 0.954253 0.555444 0.049 Uiso 0.751(4) 1 calc R U P A 1
C28 C 0.2080(3) 0.88909(17) 0.60650(19) 0.0367(8) Uani 0.751(4) 1 d . . P A 1
H28A H 0.134522 0.886148 0.590972 0.044 Uiso 0.751(4) 1 calc R U P A 1
H28B H 0.208061 0.913339 0.643303 0.044 Uiso 0.751(4) 1 calc R U P A 1
C8 C 0.6092(3) 0.7249(2) 0.97698(12) 0.0695(10) Uani 1 1 d . . . . .
H8A H 0.640111 0.760973 1.002118 0.104 Uiso 1 1 calc R U . . .
H8B H 0.654181 0.683382 0.978396 0.104 Uiso 1 1 calc R U . . .
H8C H 0.539449 0.712482 0.989058 0.104 Uiso 1 1 calc R U . . .
C29 C 0.2722(3) 0.93102(18) 0.56666(15) 0.0429(10) Uani 0.751(4) 1 d . . P A 1
H29A H 0.262390 0.911184 0.528245 0.052 Uiso 0.751(4) 1 calc R U P A 1
H29B H 0.246552 0.979906 0.565317 0.052 Uiso 0.751(4) 1 calc R U P A 1
C54 C 0.7254(3) 0.94744(19) 0.62772(14) 0.0797(12) Uani 1 1 d . . . . .
H54A H 0.717690 0.990961 0.606081 0.120 Uiso 1 1 calc R U . . .
H54B H 0.775298 0.954652 0.660057 0.120 Uiso 1 1 calc R U . . .
H54C H 0.657122 0.933731 0.641108 0.120 Uiso 1 1 calc R U . . .
C55 C 0.8663(3) 0.9142(2) 0.56458(16) 0.0822(12) Uani 1 1 d . . . . .
H55A H 0.892528 0.877091 0.540641 0.123 Uiso 1 1 calc R U . . .
H55B H 0.919311 0.924975 0.594787 0.123 Uiso 1 1 calc R U . . .
H55C H 0.851699 0.956212 0.541850 0.123 Uiso 1 1 calc R U . . .
C29A C 0.2685(6) 0.9556(4) 0.6054(4) 0.031(2) Uiso 0.249(4) 1 d D . P A 2
H29C H 0.244142 0.961198 0.643980 0.038 Uiso 0.249(4) 1 calc R U P A 2
H29D H 0.244656 0.996698 0.582768 0.038 Uiso 0.249(4) 1 calc R U P A 2
C31A C 0.4265(7) 0.8853(4) 0.6383(4) 0.036(3) Uiso 0.249(4) 1 d D . P A 2
H31C H 0.503670 0.882514 0.636234 0.043 Uiso 0.249(4) 1 calc R U P A 2
H31D H 0.411280 0.889458 0.678529 0.043 Uiso 0.249(4) 1 calc R U P A 2
C30A C 0.3873(7) 0.9506(5) 0.6075(5) 0.043(3) Uiso 0.249(4) 1 d D . P A 2
H30C H 0.417798 0.992436 0.626744 0.052 Uiso 0.249(4) 1 calc R U P A 2
H30D H 0.411069 0.949993 0.568572 0.052 Uiso 0.249(4) 1 calc R U P A 2
C26A C 0.3782(8) 0.8180(5) 0.6151(5) 0.021(3) Uiso 0.249(4) 1 d D . P A 2
H26A H 0.398245 0.813329 0.575174 0.026 Uiso 0.249(4) 1 calc R U P A 2
C28A C 0.2237(11) 0.8891(5) 0.5790(6) 0.050(4) Uiso 0.249(4) 1 d D . P A 2
H28C H 0.247311 0.884292 0.540243 0.060 Uiso 0.249(4) 1 calc R U P A 2
H28D H 0.146079 0.891533 0.576741 0.060 Uiso 0.249(4) 1 calc R U P A 2
C27 C 0.2523(3) 0.8149(4) 0.6152(3) 0.0324(17) Uani 0.751(4) 1 d . . P A 1
H27C H 0.211467 0.790101 0.643210 0.039 Uiso 0.751(4) 1 calc R U P A 1
H27D H 0.244194 0.788853 0.579214 0.039 Uiso 0.751(4) 1 calc R U P A 1
H1 H 0.658(2) 0.7395(14) 0.7315(11) 0.050 Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 Ni1 107.98(5) . . ?
N1 Sn1 H1 96.2(9) . . ?
Ni1 Sn1 H1 40.4(8) . . ?
C32 Ni1 P1 128.82(6) . . ?
C32 Ni1 Sn1 133.62(6) . . ?
P1 Ni1 Sn1 92.78(3) . . ?
C32 Ni1 H1 107.1(10) . . ?
P1 Ni1 H1 121.9(10) . . ?
Sn1 Ni1 H1 48.7(10) . . ?
C26 P1 C19 99.01(16) . . ?
C26 P1 C20 108.13(13) . . ?
C19 P1 C20 102.73(10) . . ?
C19 P1 C26A 112.5(3) . . ?
C20 P1 C26A 99.0(3) . . ?
C26 P1 Ni1 116.02(10) . . ?
C19 P1 Ni1 119.16(7) . . ?
C20 P1 Ni1 110.36(7) . . ?
C26A P1 Ni1 110.8(3) . . ?
N1 Si04 C19 110.62(10) . . ?
N1 Si04 C13 108.43(9) . . ?
C19 Si04 C13 106.29(10) . . ?
N1 Si04 C16 114.36(10) . . ?
C19 Si04 C16 102.56(11) . . ?
C13 Si04 C16 114.15(10) . . ?
C32 N2 C33 112.28(17) . . ?
C32 N2 C35 126.39(16) . . ?
C33 N2 C35 121.04(17) . . ?
C1 N1 Si04 125.63(13) . . ?
C1 N1 Sn1 113.41(12) . . ?
Si04 N1 Sn1 118.89(8) . . ?
C32 N3 C34 112.03(17) . . ?
C32 N3 C47 126.52(16) . . ?
C34 N3 C47 120.89(17) . . ?
C21 C20 C25 108.73(17) . . ?
C21 C20 P1 119.36(15) . . ?
C25 C20 P1 109.55(13) . . ?
C21 C20 H20 106.1 . . ?
C25 C20 H20 106.1 . . ?
P1 C20 H20 106.1 . . ?
N2 C32 N3 101.98(16) . . ?
N2 C32 Ni1 125.20(14) . . ?
N3 C32 Ni1 132.68(15) . . ?
C34 C33 N2 106.73(19) . . ?
C34 C33 H33 126.6 . . ?
N2 C33 H33 126.6 . . ?
C24 C25 C20 112.03(17) . . ?
C24 C25 H25A 109.2 . . ?
C20 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C20 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C52 C47 C48 122.52(19) . . ?
C52 C47 N3 119.34(18) . . ?
C48 C47 N3 117.91(19) . . ?
C33 C34 N3 106.97(18) . . ?
C33 C34 H34 126.5 . . ?
N3 C34 H34 126.5 . . ?
C6 C1 C2 118.26(19) . . ?
C6 C1 N1 121.97(18) . . ?
C2 C1 N1 119.67(19) . . ?
C36 C35 C40 122.95(19) . . ?
C36 C35 N2 118.90(19) . . ?
C40 C35 N2 118.01(19) . . ?
C14 C13 C15 109.3(2) . . ?
C14 C13 Si04 114.93(16) . . ?
C15 C13 Si04 115.58(15) . . ?
C14 C13 H13 105.3 . . ?
C15 C13 H13 105.3 . . ?
Si04 C13 H13 105.3 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 C10 117.7(2) . . ?
C1 C6 C10 122.38(18) . . ?
C35 C36 C37 117.4(2) . . ?
C35 C36 C41 122.47(19) . . ?
C37 C36 C41 120.1(2) . . ?
C39 C40 C35 116.9(2) . . ?
C39 C40 C44 121.1(2) . . ?
C35 C40 C44 121.97(19) . . ?
C51 C52 C47 117.2(2) . . ?
C51 C52 C56 120.0(2) . . ?
C47 C52 C56 122.72(18) . . ?
C20 C21 C22 110.84(18) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C6 C10 C12 112.86(19) . . ?
C6 C10 C11 112.3(2) . . ?
C12 C10 C11 109.9(2) . . ?
C6 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
P1 C19 Si04 118.18(11) . . ?
P1 C19 H19A 107.8 . . ?
Si04 C19 H19A 107.8 . . ?
P1 C19 H19B 107.8 . . ?
Si04 C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
C23 C24 C25 111.43(19) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C18 C16 C17 110.0(2) . . ?
C18 C16 Si04 118.34(17) . . ?
C17 C16 Si04 111.96(18) . . ?
C18 C16 H16 105.1 . . ?
C17 C16 H16 105.1 . . ?
Si04 C16 H16 105.1 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C52 C56 C58 112.92(19) . . ?
C52 C56 C57 110.39(18) . . ?
C58 C56 C57 107.96(19) . . ?
C52 C56 H56 108.5 . . ?
C58 C56 H56 108.5 . . ?
C57 C56 H56 108.5 . . ?
C22 C23 C24 111.42(18) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C36 C41 C43 112.4(2) . . ?
C36 C41 C42 110.3(2) . . ?
C43 C41 C42 110.3(2) . . ?
C36 C41 H41 107.9 . . ?
C43 C41 H41 107.9 . . ?
C42 C41 H41 107.9 . . ?
C40 C44 C46 111.1(2) . . ?
C40 C44 C45 113.5(2) . . ?
C46 C44 C45 109.0(2) . . ?
C40 C44 H44 107.7 . . ?
C46 C44 H44 107.7 . . ?
C45 C44 H44 107.7 . . ?
C27 C26 C31 110.1(4) . . ?
C27 C26 P1 120.5(3) . . ?
C31 C26 P1 110.9(2) . . ?
C27 C26 H26 104.6 . . ?
C31 C26 H26 104.6 . . ?
P1 C26 H26 104.6 . . ?
C23 C22 C21 111.57(18) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C7 120.8(2) . . ?
C1 C2 C7 119.73(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C49 C48 C47 117.4(2) . . ?
C49 C48 C53 120.3(2) . . ?
C47 C48 C53 122.3(2) . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C37 C38 C39 120.7(2) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C7 C8 114.2(2) . . ?
C2 C7 C9 110.1(2) . . ?
C8 C7 C9 109.9(2) . . ?
C2 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C38 C39 C40 121.3(2) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C26A C27A C28A 110.8(11) . . ?
C26A C27A H27A 109.5 . . ?
C28A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C28A C27A H27B 109.5 . . ?
H27A C27A H27B 108.1 . . ?
C50 C49 C48 121.1(2) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C50 C51 C52 121.2(2) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C48 C53 C55 111.1(2) . . ?
C48 C53 C54 112.7(3) . . ?
C55 C53 C54 109.4(2) . . ?
C48 C53 H53 107.8 . . ?
C55 C53 H53 107.8 . . ?
C54 C53 H53 107.8 . . ?
C49 C50 C51 120.6(2) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C26 C31 C30 111.0(3) . . ?
C26 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C26 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C29 C30 C31 112.5(3) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C29 C28 C27 111.3(4) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C30 C29 C28 111.9(3) . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C28A C29A C30A 108.2(9) . . ?
C28A C29A H29C 110.1 . . ?
C30A C29A H29C 110.1 . . ?
C28A C29A H29D 110.1 . . ?
C30A C29A H29D 110.1 . . ?
H29C C29A H29D 108.4 . . ?
C26A C31A C30A 113.9(8) . . ?
C26A C31A H31C 108.8 . . ?
C30A C31A H31C 108.8 . . ?
C26A C31A H31D 108.8 . . ?
C30A C31A H31D 108.8 . . ?
H31C C31A H31D 107.7 . . ?
C29A C30A C31A 111.7(8) . . ?
C29A C30A H30C 109.3 . . ?
C31A C30A H30C 109.3 . . ?
C29A C30A H30D 109.3 . . ?
C31A C30A H30D 109.3 . . ?
H30C C30A H30D 107.9 . . ?
C31A C26A C27A 108.0(14) . . ?
C31A C26A P1 111.9(6) . . ?
C27A C26A P1 114.4(8) . . ?
C31A C26A H26A 107.4 . . ?
C27A C26A H26A 107.4 . . ?
P1 C26A H26A 107.4 . . ?
C29A C28A C27A 110.3(15) . . ?
C29A C28A H28C 109.6 . . ?
C27A C28A H28C 109.6 . . ?
C29A C28A H28D 109.6 . . ?
C27A C28A H28D 109.6 . . ?
H28C C28A H28D 108.1 . . ?
C26 C27 C28 112.2(5) . . ?
C26 C27 H27C 109.2 . . ?
C28 C27 H27C 109.2 . . ?
C26 C27 H27D 109.2 . . ?
C28 C27 H27D 109.2 . . ?
H27C C27 H27D 107.9 . . ?
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 N1 2.1378(17) . ?
Sn1 Ni1 2.4303(5) . ?
Sn1 H1 1.83(3) . ?
Ni1 C32 1.962(2) . ?
Ni1 P1 2.1588(7) . ?
Ni1 H1 1.58(3) . ?
P1 C26 1.835(3) . ?
P1 C19 1.864(2) . ?
P1 C20 1.879(2) . ?
P1 C26A 2.000(11) . ?
Si04 N1 1.7315(18) . ?
Si04 C19 1.891(2) . ?
Si04 C13 1.909(2) . ?
Si04 C16 1.910(2) . ?
N2 C32 1.378(3) . ?
N2 C33 1.390(3) . ?
N2 C35 1.454(3) . ?
N1 C1 1.434(3) . ?
N3 C32 1.383(3) . ?
N3 C34 1.389(3) . ?
N3 C47 1.451(3) . ?
C20 C21 1.539(3) . ?
C20 C25 1.541(3) . ?
C20 H20 1.0000 . ?
C33 C34 1.340(3) . ?
C33 H33 0.9500 . ?
C25 C24 1.534(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C47 C52 1.403(3) . ?
C47 C48 1.410(3) . ?
C34 H34 0.9500 . ?
C1 C6 1.420(3) . ?
C1 C2 1.420(3) . ?
C35 C36 1.399(3) . ?
C35 C40 1.411(3) . ?
C13 C14 1.535(3) . ?
C13 C15 1.538(3) . ?
C13 H13 1.0000 . ?
C6 C5 1.398(3) . ?
C6 C10 1.524(3) . ?
C36 C37 1.402(3) . ?
C36 C41 1.524(3) . ?
C40 C39 1.396(3) . ?
C40 C44 1.522(3) . ?
C52 C51 1.399(3) . ?
C52 C56 1.518(3) . ?
C21 C22 1.540(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C10 C12 1.527(3) . ?
C10 C11 1.537(3) . ?
C10 H10 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C24 C23 1.527(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C16 C18 1.526(4) . ?
C16 C17 1.543(3) . ?
C16 H16 1.0000 . ?
C37 C38 1.381(4) . ?
C37 H37 0.9500 . ?
C56 C58 1.535(3) . ?
C56 C57 1.540(3) . ?
C56 H56 1.0000 . ?
C23 C22 1.525(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C41 C43 1.526(4) . ?
C41 C42 1.543(3) . ?
C41 H41 1.0000 . ?
C44 C46 1.534(3) . ?
C44 C45 1.536(3) . ?
C44 H44 1.0000 . ?
C26 C27 1.517(5) . ?
C26 C31 1.527(5) . ?
C26 H26 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C2 C3 1.403(3) . ?
C2 C7 1.508(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C4 C5 1.375(4) . ?
C4 C3 1.383(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C48 C49 1.396(3) . ?
C48 C53 1.520(4) . ?
C3 H3 0.9500 . ?
C38 C39 1.382(4) . ?
C38 H38 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C7 C8 1.536(4) . ?
C7 C9 1.537(4) . ?
C7 H7 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C39 H39 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C27A C26A 1.522(5) . ?
C27A C28A 1.523(5) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C49 C50 1.376(4) . ?
C49 H49 0.9500 . ?
C51 C50 1.380(4) . ?
C51 H51 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C53 C55 1.524(5) . ?
C53 C54 1.527(4) . ?
C53 H53 1.0000 . ?
C50 H50 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C31 C30 1.542(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C30 C29 1.511(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C28 C29 1.516(5) . ?
C28 C27 1.536(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C29A C28A 1.516(5) . ?
C29A C30A 1.517(5) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C31A C26A 1.517(5) . ?
C31A C30A 1.519(5) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C26A H26A 1.0000 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
