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#$Date: 2025-07-06 20:17:09 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/81/7718129.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_7718129
loop_
_publ_author_name
'Sugimoto, Hideki'
'Yoneda, Akira'
'Yano, Mayuka'
'Sato, Kazunobu'
'Shiota, Yoshihito'
'Miyanishi, Mayuko'
'Yoshizawa, Kazunari'
'Itoh, Shinobu'
_publ_section_title
;
 Redox-active tin(II) complexes with sterically demanding
 o-phenylenediamido ligands and their reactivity with organic
 azides.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5025
_journal_page_last               5034
_journal_paper_doi               10.1039/d5dt00100e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C72 H90 N2 O3 Sn, C2 H3 N, C1.43 N0.99'
_chemical_formula_sum            'C75.42 H93 N3.98 O3 Sn'
_chemical_formula_weight         1222.01
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-01-12 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.078(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8998(13)
_cell_length_b                   18.8654(16)
_cell_length_c                   22.6765(19)
_cell_measurement_reflns_used    26748
_cell_measurement_temperature    115
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      1.90
_cell_volume                     6832.7(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      115
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1678
_diffrn_reflns_av_unetI/netI     0.1523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54012
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.118
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR(Rigaku,1995)
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             2590
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.852
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         12475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0611
_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)+(0.0652P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6856
_reflns_number_total             12475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00100e2.cif
_cod_data_source_block           shelx_trans_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7718127--7718131.cif.'
_cod_database_code               7718129
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_max   0.959
_shelx_estimated_absorpt_t_min   0.920
_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. Others
 Fixed Sof: C1(0.75)
3.a Ternary CH refined with riding coordinates:
 C00V(H00V), C00X(H00X), C013(H013), C017(H017), C01D(H01E), C01H(H01J),
 C01M(H01R), C01R(H01)
3.b Secondary CH2 refined with riding coordinates:
 C01U(H2AA,HF), C01V(H3AA,HG), C021(H02D,H02E), C025(H02O,H02P)
3.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00D(H00D), C00E(H00E), C00G(H00G), C00I(H00I), C00K(H00K),
 C00O(H00O), C00R(H00R), C00Y(H00Y), C010(H010), C011(H011), C012(H012),
 C014(H014), C019(H019), C01B(H01D), C01F(H01I), C01I(H01K), C01P(H01Y),
 C01Z(H6AA), C026(H026)
3.d Idealised Me refined as rotating group:
 C01A(H01A,H01B,H01C), C01E(H01F,H01G,H01H), C01J(H01L,H01M,H01N), C01L(H01O,
 H01P,H01Q), C01N(H01S,H01T,H01U), C01O(H01V,H01W,H01X), C01Q(H01Z,H,HA),
 C01S(H0AA,HB,HC), C01T(H1AA,HD,HE), C01W(H4AA,HH,HI), C01X(H5AA,HJ,HK),
 C01Y(H7AA,HL,HM), C020(H02A,H02B,H02C), C022(H02F,H02G,H02H), C023(H02I,H02J,
 H02K), C024(H02L,H02M,H02N), C027(H02Q,H02R,H02S), C028(H02T,H02U,H02V),
 C029(H02W,H02X,H02Y)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Sn01 Sn 0.71137(2) 0.62627(2) 0.60365(2) 0.02719(12) Uani 1 1 d . . . . .
N002 N 0.6548(2) 0.6475(2) 0.50894(18) 0.0240(10) Uani 1 1 d . . . . .
O003 O 0.5768(2) 0.5270(2) 0.30605(17) 0.0453(11) Uani 1 1 d . . . . .
O004 O 0.6615(2) 0.4157(2) 0.35796(17) 0.0409(10) Uani 1 1 d . . . . .
N005 N 0.7425(2) 0.5344(2) 0.56320(18) 0.0219(10) Uani 1 1 d . . . . .
O006 O 0.8317(2) 0.6928(2) 0.59248(18) 0.0439(11) Uani 1 1 d . . . . .
C007 C 0.6261(3) 0.7156(3) 0.4870(2) 0.0213(12) Uani 1 1 d . . . . .
C008 C 0.6618(3) 0.5920(3) 0.4688(2) 0.0208(12) Uani 1 1 d . . . . .
C009 C 0.6495(3) 0.7516(3) 0.4411(2) 0.0217(12) Uani 1 1 d . . . . .
H009 H 0.683712 0.728034 0.421310 0.026 Uiso 1 1 calc R . . . .
C00A C 0.9351(3) 0.4223(3) 0.6136(2) 0.0239(12) Uani 1 1 d . . . . .
C00B C 0.8070(3) 0.4892(3) 0.5979(2) 0.0201(11) Uani 1 1 d . . . . .
C00C C 0.7071(3) 0.5320(3) 0.4978(2) 0.0218(12) Uani 1 1 d . . . . .
C00D C 0.8706(3) 0.4631(3) 0.5760(2) 0.0223(12) Uani 1 1 d . . . . .
H00D H 0.868850 0.473740 0.534623 0.027 Uiso 1 1 calc R . . . .
C00E C 0.5758(3) 0.7515(3) 0.5153(2) 0.0252(12) Uani 1 1 d . . . . .
H00E H 0.559296 0.728108 0.546453 0.030 Uiso 1 1 calc R . . . .
C00F C 0.5497(3) 0.8198(3) 0.4992(2) 0.0251(12) Uani 1 1 d . . . . .
C00G C 0.9396(3) 0.4070(3) 0.6752(2) 0.0222(12) Uani 1 1 d . . . . .
H00G H 0.983930 0.378583 0.700961 0.027 Uiso 1 1 calc R . . . .
C00H C 0.5930(3) 0.8601(3) 0.3134(2) 0.0260(13) Uani 1 1 d . . . . .
C00I C 1.1384(3) 0.4139(3) 0.5773(2) 0.0297(13) Uani 1 1 d . . . . .
H00I H 1.188326 0.440765 0.584944 0.036 Uiso 1 1 calc R . . . .
C00J C 1.0034(3) 0.3962(3) 0.5892(2) 0.0227(12) Uani 1 1 d . . . . .
C00K C 0.6192(3) 0.5914(3) 0.4048(2) 0.0262(12) Uani 1 1 d . . . . .
H00K H 0.589059 0.632317 0.385272 0.031 Uiso 1 1 calc R . . . .
C00L C 0.6478(3) 0.8597(3) 0.3754(2) 0.0220(12) Uani 1 1 d . . . . .
C00M C 1.0775(3) 0.4371(3) 0.6019(2) 0.0232(12) Uani 1 1 d . . . . .
C00N C 0.6241(3) 0.8203(3) 0.4241(2) 0.0213(12) Uani 1 1 d . . . . .
C00O C 1.0555(3) 0.3132(3) 0.5305(2) 0.0311(13) Uani 1 1 d . . . . .
H00O H 1.048621 0.271320 0.506138 0.037 Uiso 1 1 calc R . . . .
C00P C 0.8788(3) 0.4336(3) 0.6982(2) 0.0222(12) Uani 1 1 d . . . . .
C00Q C 0.7235(3) 0.8981(3) 0.3917(2) 0.0257(13) Uani 1 1 d . . . . .
C00R C 0.8129(3) 0.4732(3) 0.6596(2) 0.0232(12) Uani 1 1 d . . . . .
H00R H 0.770623 0.489851 0.675291 0.028 Uiso 1 1 calc R . . . .
C00S C 0.9924(3) 0.3342(3) 0.5544(2) 0.0250(12) Uani 1 1 d . . . . .
C00T C 0.8430(3) 0.3712(3) 0.7851(2) 0.0283(12) Uani 1 1 d . . . . .
C00U C 0.4961(3) 0.8572(3) 0.5319(2) 0.0285(14) Uani 1 1 d . . . . .
C00V C 0.5128(3) 0.8180(3) 0.2936(2) 0.0316(14) Uani 1 1 d . . . . .
H00V H 0.518192 0.780753 0.326082 0.038 Uiso 1 1 calc R . . . .
C00W C 0.8883(3) 0.4242(3) 0.7662(2) 0.0223(12) Uani 1 1 d . . . . .
C00X C 0.9159(3) 0.2875(3) 0.5440(2) 0.0286(13) Uani 1 1 d . . . . .
H00X H 0.868435 0.318448 0.545139 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.9532(3) 0.4601(3) 0.8734(2) 0.0301(13) Uani 1 1 d . . . . .
H00Y H 0.991691 0.489044 0.903732 0.036 Uiso 1 1 calc R . . . .
C00Z C 0.6202(3) 0.5327(3) 0.3697(2) 0.0293(13) Uani 1 1 d . . . . .
C010 C 0.6126(3) 0.9034(3) 0.2703(3) 0.0350(14) Uani 1 1 d . . . . .
H010 H 0.574619 0.906210 0.228886 0.042 Uiso 1 1 calc R . . . .
C011 C 0.5740(3) 0.8546(3) 0.4536(2) 0.0239(12) Uani 1 1 d . . . . .
H011 H 0.556246 0.901992 0.442509 0.029 Uiso 1 1 calc R . . . .
C012 C 0.7068(3) 0.4724(3) 0.4612(2) 0.0256(12) Uani 1 1 d . . . . .
H012 H 0.736585 0.431239 0.480384 0.031 Uiso 1 1 calc R . . . .
C013 C 1.0905(3) 0.5048(3) 0.6389(2) 0.0287(13) Uani 1 1 d . . . . .
H013 H 1.041805 0.510848 0.654330 0.034 Uiso 1 1 calc R . . . .
C014 C 1.1282(3) 0.3532(3) 0.5423(3) 0.0339(15) Uani 1 1 d . . . . .
H014 H 1.170762 0.338537 0.526008 0.041 Uiso 1 1 calc R . . . .
C015 C 0.6635(3) 0.4719(3) 0.3970(2) 0.0272(13) Uani 1 1 d . . . . .
C016 C 0.5340(3) 0.9008(3) 0.5826(3) 0.0380(15) Uani 1 1 d . . . . .
C017 C 0.7836(3) 0.3220(3) 0.7394(3) 0.0351(14) Uani 1 1 d . . . . .
H017 H 0.792095 0.327983 0.698080 0.042 Uiso 1 1 calc R . . . .
C018 C 0.9435(3) 0.4691(3) 0.8103(2) 0.0271(13) Uani 1 1 d . . . . .
C019 C 0.7411(3) 0.9397(3) 0.3458(2) 0.0310(13) Uani 1 1 d . . . . .
H019 H 0.791667 0.966172 0.356250 0.037 Uiso 1 1 calc R . . . .
C01A C 0.4379(3) 0.8641(3) 0.2919(3) 0.0412(15) Uani 1 1 d . . . . .
H01A H 0.445445 0.882557 0.333756 0.062 Uiso 1 1 calc GR . . . .
H01B H 0.386596 0.835633 0.277726 0.062 Uiso 1 1 calc GR . . . .
H01C H 0.433461 0.903719 0.263019 0.062 Uiso 1 1 calc GR . . . .
C01B C 0.9078(3) 0.4099(3) 0.8920(2) 0.0330(14) Uani 1 1 d . . . . .
H01D H 0.913879 0.405083 0.934942 0.040 Uiso 1 1 calc R . . . .
C01C C 0.8345(4) 0.7775(3) 0.7859(3) 0.0424(16) Uani 1 1 d . . . . .
C01D C 0.9886(3) 0.5300(3) 0.7904(2) 0.0333(14) Uani 1 1 d . . . . .
H01E H 0.986788 0.520644 0.746603 0.040 Uiso 1 1 calc R . . . .
C01E C 0.4976(4) 0.7797(3) 0.2317(3) 0.0441(16) Uani 1 1 d . . . . .
H01F H 0.490095 0.814616 0.198276 0.066 Uiso 1 1 calc GR . . . .
H01G H 0.447230 0.750337 0.222609 0.066 Uiso 1 1 calc GR . . . .
H01H H 0.545875 0.749499 0.234274 0.066 Uiso 1 1 calc GR . . . .
C01F C 0.8532(3) 0.3663(3) 0.8486(2) 0.0333(14) Uani 1 1 d . . . . .
H01I H 0.821795 0.332031 0.862298 0.040 Uiso 1 1 calc R . . . .
N01G N 0.8849(3) 0.7922(3) 0.7655(3) 0.0663(18) Uani 1 1 d . . . . .
C01H C 0.7859(3) 0.8966(3) 0.4572(2) 0.0321(14) Uani 1 1 d . . . . .
H01J H 0.771488 0.854985 0.479010 0.039 Uiso 1 1 calc R . . . .
C01I C 0.6857(3) 0.9423(3) 0.2862(2) 0.0339(14) Uani 1 1 d . . . . .
H01K H 0.697727 0.970938 0.255662 0.041 Uiso 1 1 calc R . . . .
C01J C 0.8890(3) 0.2485(3) 0.4822(3) 0.0383(15) Uani 1 1 d . . . . .
H01L H 0.884140 0.282145 0.448301 0.057 Uiso 1 1 calc GR . . . .
H01M H 0.834655 0.225770 0.475821 0.057 Uiso 1 1 calc GR . . . .
H01N H 0.930705 0.212263 0.482555 0.057 Uiso 1 1 calc GR . . . .
C01K C 0.4082(3) 0.8469(3) 0.5096(3) 0.0409(16) Uani 1 1 d . . . . .
C01L C 0.8763(3) 0.8867(3) 0.4586(3) 0.0436(16) Uani 1 1 d . . . . .
H01O H 0.880959 0.842393 0.437388 0.065 Uiso 1 1 calc GR . . . .
H01P H 0.913476 0.884727 0.502015 0.065 Uiso 1 1 calc GR . . . .
H01Q H 0.892536 0.926583 0.437329 0.065 Uiso 1 1 calc GR . . . .
C01M C 0.6283(4) 0.9096(4) 0.6083(3) 0.0459(17) Uani 1 1 d . . . . .
H01R H 0.652410 0.886076 0.578493 0.055 Uiso 1 1 calc R . . . .
C01N C 0.6939(4) 0.3509(3) 0.3839(3) 0.0497(18) Uani 1 1 d . . . . .
H01S H 0.688646 0.316411 0.350565 0.075 Uiso 1 1 calc GR . . . .
H01T H 0.662848 0.334031 0.410880 0.075 Uiso 1 1 calc GR . . . .
H01U H 0.753116 0.356630 0.408684 0.075 Uiso 1 1 calc GR . . . .
C01O C 0.9326(4) 0.2338(3) 0.5975(3) 0.0480(17) Uani 1 1 d . . . . .
H01V H 0.980142 0.203622 0.598104 0.072 Uiso 1 1 calc GR . . . .
H01W H 0.882827 0.204268 0.591201 0.072 Uiso 1 1 calc GR . . . .
H01X H 0.945616 0.259092 0.637228 0.072 Uiso 1 1 calc GR . . . .
C01P C 0.4851(4) 0.9358(4) 0.6120(3) 0.0512(18) Uani 1 1 d . . . . .
H01Y H 0.510385 0.966876 0.645920 0.061 Uiso 1 1 calc R . . . .
C01Q C 0.9407(4) 0.5996(3) 0.7904(3) 0.0487(17) Uani 1 1 d . . . . .
H01Z H 0.883449 0.595410 0.761348 0.073 Uiso 1 1 calc GR . . . .
H H 0.969243 0.638853 0.777463 0.073 Uiso 1 1 calc GR . . . .
HA H 0.938984 0.608798 0.832551 0.073 Uiso 1 1 calc GR . . . .
C01R C 0.3660(4) 0.7993(4) 0.4550(3) 0.0471(17) Uani 1 1 d . . . . .
H01 H 0.407877 0.788212 0.433781 0.057 Uiso 1 1 calc R . . . .
C01S C 1.1708(4) 0.5017(4) 0.6964(3) 0.0520(18) Uani 1 1 d . . . . .
H0AA H 1.166940 0.461977 0.723151 0.078 Uiso 1 1 calc GR . . . .
HB H 1.176740 0.546128 0.719909 0.078 Uiso 1 1 calc GR . . . .
HC H 1.219505 0.495190 0.682604 0.078 Uiso 1 1 calc GR . . . .
C01T C 0.7995(4) 0.2448(4) 0.7583(3) 0.0537(18) Uani 1 1 d . . . . .
H1AA H 0.855185 0.231076 0.757737 0.081 Uiso 1 1 calc GR . . . .
HD H 0.757017 0.215140 0.728916 0.081 Uiso 1 1 calc GR . . . .
HE H 0.796650 0.238402 0.800431 0.081 Uiso 1 1 calc GR . . . .
C01U C 0.9679(4) 0.7303(5) 0.6522(3) 0.071(2) Uani 1 1 d . . . . .
H2AA H 0.980868 0.732473 0.697998 0.085 Uiso 1 1 calc R . . . .
HF H 1.021074 0.728564 0.642780 0.085 Uiso 1 1 calc R . . . .
C01V C 0.8300(4) 0.7675(4) 0.6052(3) 0.060(2) Uani 1 1 d . . . . .
H3AA H 0.808262 0.775558 0.640282 0.072 Uiso 1 1 calc R . . . .
HG H 0.793577 0.792830 0.568024 0.072 Uiso 1 1 calc R . . . .
C01W C 0.7795(4) 0.9617(4) 0.4937(3) 0.066(2) Uani 1 1 d . . . . .
H4AA H 0.792338 1.003784 0.473154 0.098 Uiso 1 1 calc GR . . . .
HH H 0.819451 0.958093 0.536069 0.098 Uiso 1 1 calc GR . . . .
HI H 0.722562 0.965575 0.495588 0.098 Uiso 1 1 calc GR . . . .
C01X C 0.6642(4) 0.8724(5) 0.6711(3) 0.074(2) Uani 1 1 d . . . . .
H5AA H 0.644035 0.895942 0.701944 0.110 Uiso 1 1 calc GR . . . .
HJ H 0.725511 0.874635 0.684735 0.110 Uiso 1 1 calc GR . . . .
HK H 0.646272 0.822743 0.666859 0.110 Uiso 1 1 calc GR . . . .
C01Y C 0.7679(4) 0.7592(4) 0.8102(3) 0.068(2) Uani 1 1 d . . . . .
H7AA H 0.733866 0.721123 0.784942 0.102 Uiso 1 1 calc GR . . . .
HL H 0.732657 0.800938 0.808537 0.102 Uiso 1 1 calc GR . . . .
HM H 0.792058 0.743306 0.853524 0.102 Uiso 1 1 calc GR . . . .
C01Z C 0.3623(4) 0.8821(4) 0.5424(3) 0.0546(19) Uani 1 1 d . . . . .
H6AA H 0.303424 0.875509 0.529617 0.066 Uiso 1 1 calc R . . . .
C020 C 1.0921(4) 0.5683(3) 0.5978(3) 0.0521(18) Uani 1 1 d . . . . .
H02A H 1.139979 0.564103 0.582592 0.078 Uiso 1 1 calc GR . . . .
H02B H 1.097360 0.612034 0.622103 0.078 Uiso 1 1 calc GR . . . .
H02C H 1.040150 0.569661 0.562188 0.078 Uiso 1 1 calc GR . . . .
C021 C 0.9139(4) 0.6658(4) 0.6252(3) 0.066(2) Uani 1 1 d . . . . .
H02D H 0.936521 0.639894 0.596218 0.079 Uiso 1 1 calc R . . . .
H02E H 0.912149 0.633187 0.658899 0.079 Uiso 1 1 calc R . . . .
C022 C 0.5155(4) 0.5792(4) 0.2801(3) 0.069(2) Uani 1 1 d . . . . .
H02F H 0.480512 0.564336 0.238267 0.104 Uiso 1 1 calc GR . . . .
H02G H 0.543005 0.624189 0.277233 0.104 Uiso 1 1 calc GR . . . .
H02H H 0.480506 0.585255 0.306659 0.104 Uiso 1 1 calc GR . . . .
C023 C 1.0797(4) 0.5374(4) 0.8304(3) 0.059(2) Uani 1 1 d . . . . .
H02I H 1.083149 0.548657 0.873320 0.089 Uiso 1 1 calc GR . . . .
H02J H 1.105643 0.575521 0.813761 0.089 Uiso 1 1 calc GR . . . .
H02K H 1.109051 0.492735 0.829798 0.089 Uiso 1 1 calc GR . . . .
C024 C 0.6923(4) 0.3399(4) 0.7310(3) 0.064(2) Uani 1 1 d . . . . .
H02L H 0.683037 0.337013 0.771408 0.095 Uiso 1 1 calc GR . . . .
H02M H 0.655394 0.306167 0.701883 0.095 Uiso 1 1 calc GR . . . .
H02N H 0.679833 0.388065 0.714312 0.095 Uiso 1 1 calc GR . . . .
C025 C 0.9170(5) 0.7927(5) 0.6216(3) 0.078(3) Uani 1 1 d . . . . .
H02O H 0.927047 0.833520 0.650578 0.094 Uiso 1 1 calc R . . . .
H02P H 0.930240 0.806939 0.583839 0.094 Uiso 1 1 calc R . . . .
C026 C 0.3990(4) 0.9254(4) 0.5917(3) 0.061(2) Uani 1 1 d . . . . .
H026 H 0.365600 0.948565 0.612425 0.073 Uiso 1 1 calc R . . . .
C027 C 0.6546(4) 0.9862(4) 0.6132(4) 0.077(2) Uani 1 1 d . . . . .
H02Q H 0.626583 1.010214 0.573496 0.115 Uiso 1 1 calc GR . . . .
H02R H 0.715363 0.989182 0.622769 0.115 Uiso 1 1 calc GR . . . .
H02S H 0.638820 1.009184 0.646516 0.115 Uiso 1 1 calc GR . . . .
C028 C 0.3402(4) 0.7305(4) 0.4763(4) 0.082(3) Uani 1 1 d . . . . .
H02T H 0.389615 0.706386 0.504256 0.123 Uiso 1 1 calc GR . . . .
H02U H 0.313614 0.700375 0.440025 0.123 Uiso 1 1 calc GR . . . .
H02V H 0.300365 0.739739 0.498612 0.123 Uiso 1 1 calc GR . . . .
C029 C 0.2904(4) 0.8340(5) 0.4068(3) 0.071(2) Uani 1 1 d . . . . .
H02W H 0.251574 0.851363 0.427479 0.106 Uiso 1 1 calc GR . . . .
H02X H 0.261920 0.799034 0.374935 0.106 Uiso 1 1 calc GR . . . .
H02Y H 0.309362 0.873749 0.386994 0.106 Uiso 1 1 calc GR . . . .
N1 N 0.5579(5) 0.5487(7) 0.5941(4) 0.130(5) Uiso 0.99(3) 1 d . . . . .
C2 C 0.5629(8) 0.4874(10) 0.5815(6) 0.085(7) Uiso 0.68(3) 1 d . . . . .
C1 C 0.5621(7) 0.4266(8) 0.5529(6) 0.101(4) Uiso 0.75 1 d . . P . .
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'
O O 0.0106 0.0060 '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
N002 Sn01 N005 78.76(15) . . ?
N002 Sn01 O006 84.99(14) . . ?
N005 Sn01 O006 92.40(14) . . ?
C007 N002 Sn01 121.9(3) . . ?
C007 N002 C008 122.7(4) . . ?
C008 N002 Sn01 114.4(3) . . ?
C00Z O003 C022 116.4(4) . . ?
C015 O004 C01N 118.8(4) . . ?
C00B N005 Sn01 120.9(3) . . ?
C00B N005 C00C 123.8(4) . . ?
C00C N005 Sn01 113.9(3) . . ?
C01V O006 Sn01 113.9(3) . . ?
C021 O006 Sn01 117.1(4) . . ?
C021 O006 C01V 108.8(5) . . ?
C009 C007 N002 123.7(4) . . ?
C00E C007 N002 118.2(4) . . ?
C00E C007 C009 117.9(5) . . ?
C00C C008 N002 116.3(4) . . ?
C00K C008 N002 123.5(5) . . ?
C00K C008 C00C 119.8(5) . . ?
C007 C009 H009 119.2 . . ?
C00N C009 C007 121.5(4) . . ?
C00N C009 H009 119.2 . . ?
C00D C00A C00G 120.4(4) . . ?
C00D C00A C00J 119.8(4) . . ?
C00G C00A C00J 119.8(4) . . ?
N005 C00B C00D 123.6(4) . . ?
C00R C00B N005 118.6(4) . . ?
C00R C00B C00D 117.5(4) . . ?
C008 C00C N005 116.4(4) . . ?
C012 C00C N005 124.8(5) . . ?
C012 C00C C008 118.5(5) . . ?
C00A C00D C00B 121.0(4) . . ?
C00A C00D H00D 119.5 . . ?
C00B C00D H00D 119.5 . . ?
C007 C00E H00E 119.2 . . ?
C00F C00E C007 121.7(4) . . ?
C00F C00E H00E 119.2 . . ?
C00E C00F C00U 119.9(4) . . ?
C00E C00F C011 119.5(4) . . ?
C011 C00F C00U 120.6(5) . . ?
C00A C00G H00G 120.2 . . ?
C00P C00G C00A 119.5(4) . . ?
C00P C00G H00G 120.2 . . ?
C00L C00H C00V 122.0(4) . . ?
C010 C00H C00L 118.2(5) . . ?
C010 C00H C00V 119.7(5) . . ?
C00M C00I H00I 119.2 . . ?
C014 C00I H00I 119.2 . . ?
C014 C00I C00M 121.6(5) . . ?
C00M C00J C00A 118.5(4) . . ?
C00S C00J C00A 120.3(4) . . ?
C00S C00J C00M 121.2(4) . . ?
C008 C00K H00K 119.6 . . ?
C00Z C00K C008 120.8(5) . . ?
C00Z C00K H00K 119.6 . . ?
C00H C00L C00N 119.6(4) . . ?
C00H C00L C00Q 120.2(4) . . ?
C00Q C00L C00N 120.1(4) . . ?
C00I C00M C00J 117.9(5) . . ?
C00I C00M C013 119.9(5) . . ?
C00J C00M C013 122.2(4) . . ?
C009 C00N C00L 122.7(4) . . ?
C009 C00N C011 118.9(4) . . ?
C011 C00N C00L 118.4(5) . . ?
C00S C00O H00O 119.7 . . ?
C014 C00O H00O 119.7 . . ?
C014 C00O C00S 120.6(5) . . ?
C00G C00P C00W 119.8(4) . . ?
C00R C00P C00G 119.7(4) . . ?
C00R C00P C00W 120.3(4) . . ?
C00L C00Q C019 119.0(5) . . ?
C00L C00Q C01H 121.9(4) . . ?
C019 C00Q C01H 119.1(4) . . ?
C00B C00R H00R 119.1 . . ?
C00P C00R C00B 121.8(4) . . ?
C00P C00R H00R 119.1 . . ?
C00J C00S C00O 118.7(5) . . ?
C00J C00S C00X 121.8(4) . . ?
C00O C00S C00X 119.5(5) . . ?
C00W C00T C017 122.4(4) . . ?
C01F C00T C00W 117.7(5) . . ?
C01F C00T C017 119.9(5) . . ?
C016 C00U C00F 119.5(4) . . ?
C016 C00U C01K 121.5(5) . . ?
C01K C00U C00F 119.1(5) . . ?
C00H C00V H00V 107.1 . . ?
C00H C00V C01A 111.4(5) . . ?
C00H C00V C01E 112.9(4) . . ?
C01A C00V H00V 107.1 . . ?
C01E C00V H00V 107.1 . . ?
C01E C00V C01A 111.0(4) . . ?
C00T C00W C00P 120.5(5) . . ?
C018 C00W C00P 118.7(4) . . ?
C018 C00W C00T 120.8(4) . . ?
C00S C00X H00X 107.9 . . ?
C00S C00X C01O 109.4(4) . . ?
C01J C00X C00S 114.2(4) . . ?
C01J C00X H00X 107.9 . . ?
C01J C00X C01O 109.4(5) . . ?
C01O C00X H00X 107.9 . . ?
C018 C00Y H00Y 119.7 . . ?
C01B C00Y H00Y 119.7 . . ?
C01B C00Y C018 120.6(5) . . ?
C00K C00Z O003 124.2(5) . . ?
C00K C00Z C015 120.9(5) . . ?
C015 C00Z O003 114.9(5) . . ?
C00H C010 H010 119.1 . . ?
C01I C010 C00H 121.8(5) . . ?
C01I C010 H010 119.1 . . ?
C00F C011 C00N 120.5(5) . . ?
C00F C011 H011 119.7 . . ?
C00N C011 H011 119.7 . . ?
C00C C012 H012 119.2 . . ?
C00C C012 C015 121.5(5) . . ?
C015 C012 H012 119.2 . . ?
C00M C013 H013 107.8 . . ?
C00M C013 C01S 111.5(5) . . ?
C00M C013 C020 110.8(4) . . ?
C01S C013 H013 107.8 . . ?
C020 C013 H013 107.8 . . ?
C020 C013 C01S 111.0(5) . . ?
C00I C014 C00O 120.0(5) . . ?
C00I C014 H014 120.0 . . ?
C00O C014 H014 120.0 . . ?
O004 C015 C00Z 116.7(5) . . ?
O004 C015 C012 124.8(5) . . ?
C00Z C015 C012 118.5(5) . . ?
C00U C016 C01M 121.7(5) . . ?
C01P C016 C00U 119.6(5) . . ?
C01P C016 C01M 118.7(6) . . ?
C00T C017 H017 107.9 . . ?
C00T C017 C01T 112.4(5) . . ?
C00T C017 C024 111.6(5) . . ?
C01T C017 H017 107.9 . . ?
C01T C017 C024 109.1(5) . . ?
C024 C017 H017 107.9 . . ?
C00W C018 C01D 121.5(4) . . ?
C00Y C018 C00W 118.9(5) . . ?
C00Y C018 C01D 119.4(5) . . ?
C00Q C019 H019 119.8 . . ?
C01I C019 C00Q 120.4(5) . . ?
C01I C019 H019 119.8 . . ?
C00V C01A H01A 109.5 . . ?
C00V C01A H01B 109.5 . . ?
C00V C01A H01C 109.5 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
C00Y C01B H01D 119.8 . . ?
C00Y C01B C01F 120.3(5) . . ?
C01F C01B H01D 119.8 . . ?
N01G C01C C01Y 178.1(7) . . ?
C018 C01D H01E 107.7 . . ?
C018 C01D C01Q 109.2(4) . . ?
C01Q C01D H01E 107.7 . . ?
C023 C01D C018 113.6(5) . . ?
C023 C01D H01E 107.7 . . ?
C023 C01D C01Q 110.6(5) . . ?
C00V C01E H01F 109.5 . . ?
C00V C01E H01G 109.5 . . ?
C00V C01E H01H 109.5 . . ?
H01F C01E H01G 109.5 . . ?
H01F C01E H01H 109.5 . . ?
H01G C01E H01H 109.5 . . ?
C00T C01F H01I 119.2 . . ?
C01B C01F C00T 121.6(5) . . ?
C01B C01F H01I 119.2 . . ?
C00Q C01H H01J 107.2 . . ?
C00Q C01H C01L 113.2(4) . . ?
C01L C01H H01J 107.2 . . ?
C01W C01H C00Q 111.9(5) . . ?
C01W C01H H01J 107.2 . . ?
C01W C01H C01L 109.8(5) . . ?
C010 C01I H01K 119.9 . . ?
C019 C01I C010 120.2(5) . . ?
C019 C01I H01K 119.9 . . ?
C00X C01J H01L 109.5 . . ?
C00X C01J H01M 109.5 . . ?
C00X C01J H01N 109.5 . . ?
H01L C01J H01M 109.5 . . ?
H01L C01J H01N 109.5 . . ?
H01M C01J H01N 109.5 . . ?
C00U C01K C01R 122.3(5) . . ?
C01Z C01K C00U 116.3(6) . . ?
C01Z C01K C01R 121.5(5) . . ?
C01H C01L H01O 109.5 . . ?
C01H C01L H01P 109.5 . . ?
C01H C01L H01Q 109.5 . . ?
H01O C01L H01P 109.5 . . ?
H01O C01L H01Q 109.5 . . ?
H01P C01L H01Q 109.5 . . ?
C016 C01M H01R 107.5 . . ?
C016 C01M C01X 110.9(5) . . ?
C01X C01M H01R 107.5 . . ?
C027 C01M C016 112.4(5) . . ?
C027 C01M H01R 107.5 . . ?
C027 C01M C01X 110.8(6) . . ?
O004 C01N H01S 109.5 . . ?
O004 C01N H01T 109.5 . . ?
O004 C01N H01U 109.5 . . ?
H01S C01N H01T 109.5 . . ?
H01S C01N H01U 109.5 . . ?
H01T C01N H01U 109.5 . . ?
C00X C01O H01V 109.5 . . ?
C00X C01O H01W 109.5 . . ?
C00X C01O H01X 109.5 . . ?
H01V C01O H01W 109.5 . . ?
H01V C01O H01X 109.5 . . ?
H01W C01O H01X 109.5 . . ?
C016 C01P H01Y 120.1 . . ?
C016 C01P C026 119.9(6) . . ?
C026 C01P H01Y 120.1 . . ?
C01D C01Q H01Z 109.5 . . ?
C01D C01Q H 109.5 . . ?
C01D C01Q HA 109.5 . . ?
H01Z C01Q H 109.5 . . ?
H01Z C01Q HA 109.5 . . ?
H C01Q HA 109.5 . . ?
C01K C01R H01 107.5 . . ?
C01K C01R C029 113.1(6) . . ?
C028 C01R C01K 111.2(6) . . ?
C028 C01R H01 107.5 . . ?
C028 C01R C029 109.7(6) . . ?
C029 C01R H01 107.5 . . ?
C013 C01S H0AA 109.5 . . ?
C013 C01S HB 109.5 . . ?
C013 C01S HC 109.5 . . ?
H0AA C01S HB 109.5 . . ?
H0AA C01S HC 109.5 . . ?
HB C01S HC 109.5 . . ?
C017 C01T H1AA 109.5 . . ?
C017 C01T HD 109.5 . . ?
C017 C01T HE 109.5 . . ?
H1AA C01T HD 109.5 . . ?
H1AA C01T HE 109.5 . . ?
HD C01T HE 109.5 . . ?
H2AA C01U HF 108.8 . . ?
C021 C01U H2AA 110.7 . . ?
C021 C01U HF 110.7 . . ?
C025 C01U H2AA 110.7 . . ?
C025 C01U HF 110.7 . . ?
C025 C01U C021 105.4(6) . . ?
O006 C01V H3AA 110.4 . . ?
O006 C01V HG 110.4 . . ?
O006 C01V C025 106.4(6) . . ?
H3AA C01V HG 108.6 . . ?
C025 C01V H3AA 110.4 . . ?
C025 C01V HG 110.4 . . ?
C01H C01W H4AA 109.5 . . ?
C01H C01W HH 109.5 . . ?
C01H C01W HI 109.5 . . ?
H4AA C01W HH 109.5 . . ?
H4AA C01W HI 109.5 . . ?
HH C01W HI 109.5 . . ?
C01M C01X H5AA 109.5 . . ?
C01M C01X HJ 109.5 . . ?
C01M C01X HK 109.5 . . ?
H5AA C01X HJ 109.5 . . ?
H5AA C01X HK 109.5 . . ?
HJ C01X HK 109.5 . . ?
C01C C01Y H7AA 109.5 . . ?
C01C C01Y HL 109.5 . . ?
C01C C01Y HM 109.5 . . ?
H7AA C01Y HL 109.5 . . ?
H7AA C01Y HM 109.5 . . ?
HL C01Y HM 109.5 . . ?
C01K C01Z H6AA 118.7 . . ?
C026 C01Z C01K 122.5(6) . . ?
C026 C01Z H6AA 118.7 . . ?
C013 C020 H02A 109.5 . . ?
C013 C020 H02B 109.5 . . ?
C013 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
O006 C021 C01U 106.0(6) . . ?
O006 C021 H02D 110.5 . . ?
O006 C021 H02E 110.5 . . ?
C01U C021 H02D 110.5 . . ?
C01U C021 H02E 110.5 . . ?
H02D C021 H02E 108.7 . . ?
O003 C022 H02F 109.5 . . ?
O003 C022 H02G 109.5 . . ?
O003 C022 H02H 109.5 . . ?
H02F C022 H02G 109.5 . . ?
H02F C022 H02H 109.5 . . ?
H02G C022 H02H 109.5 . . ?
C01D C023 H02I 109.5 . . ?
C01D C023 H02J 109.5 . . ?
C01D C023 H02K 109.5 . . ?
H02I C023 H02J 109.5 . . ?
H02I C023 H02K 109.5 . . ?
H02J C023 H02K 109.5 . . ?
C017 C024 H02L 109.5 . . ?
C017 C024 H02M 109.5 . . ?
C017 C024 H02N 109.5 . . ?
H02L C024 H02M 109.5 . . ?
H02L C024 H02N 109.5 . . ?
H02M C024 H02N 109.5 . . ?
C01U C025 H02O 111.0 . . ?
C01U C025 H02P 111.0 . . ?
C01V C025 C01U 103.8(6) . . ?
C01V C025 H02O 111.0 . . ?
C01V C025 H02P 111.0 . . ?
H02O C025 H02P 109.0 . . ?
C01P C026 H026 119.9 . . ?
C01Z C026 C01P 120.2(6) . . ?
C01Z C026 H026 119.9 . . ?
C01M C027 H02Q 109.5 . . ?
C01M C027 H02R 109.5 . . ?
C01M C027 H02S 109.5 . . ?
H02Q C027 H02R 109.5 . . ?
H02Q C027 H02S 109.5 . . ?
H02R C027 H02S 109.5 . . ?
C01R C028 H02T 109.5 . . ?
C01R C028 H02U 109.5 . . ?
C01R C028 H02V 109.5 . . ?
H02T C028 H02U 109.5 . . ?
H02T C028 H02V 109.5 . . ?
H02U C028 H02V 109.5 . . ?
C01R C029 H02W 109.5 . . ?
C01R C029 H02X 109.5 . . ?
C01R C029 H02Y 109.5 . . ?
H02W C029 H02X 109.5 . . ?
H02W C029 H02Y 109.5 . . ?
H02X C029 H02Y 109.5 . . ?
N1 C2 C1 165.3(15) . . ?
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
Sn01 N002 2.084(4) . ?
Sn01 N005 2.107(4) . ?
Sn01 O006 2.472(4) . ?
N002 C007 1.406(6) . ?
N002 C008 1.416(6) . ?
O003 C00Z 1.393(6) . ?
O003 C022 1.411(7) . ?
O004 C015 1.375(6) . ?
O004 C01N 1.389(7) . ?
N005 C00B 1.405(6) . ?
N005 C00C 1.408(6) . ?
O006 C01V 1.440(8) . ?
O006 C021 1.437(7) . ?
C007 C009 1.403(6) . ?
C007 C00E 1.395(6) . ?
C008 C00C 1.405(7) . ?
C008 C00K 1.395(7) . ?
C009 H009 0.9500 . ?
C009 C00N 1.382(7) . ?
C00A C00D 1.379(7) . ?
C00A C00G 1.404(7) . ?
C00A C00J 1.516(6) . ?
C00B C00D 1.413(6) . ?
C00B C00R 1.401(6) . ?
C00C C012 1.395(7) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00E C00F 1.372(7) . ?
C00F C00U 1.518(6) . ?
C00F C011 1.394(6) . ?
C00G H00G 0.9500 . ?
C00G C00P 1.391(6) . ?
C00H C00L 1.408(7) . ?
C00H C00V 1.507(7) . ?
C00H C010 1.396(7) . ?
C00I H00I 0.9500 . ?
C00I C00M 1.393(6) . ?
C00I C014 1.371(7) . ?
C00J C00M 1.417(7) . ?
C00J C00S 1.388(7) . ?
C00K H00K 0.9500 . ?
C00K C00Z 1.368(7) . ?
C00L C00N 1.490(6) . ?
C00L C00Q 1.410(7) . ?
C00M C013 1.505(7) . ?
C00N C011 1.398(6) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.402(6) . ?
C00O C014 1.391(7) . ?
C00P C00R 1.389(7) . ?
C00P C00W 1.507(6) . ?
C00Q C019 1.412(7) . ?
C00Q C01H 1.514(7) . ?
C00R H00R 0.9500 . ?
C00S C00X 1.518(7) . ?
C00T C00W 1.408(7) . ?
C00T C017 1.505(8) . ?
C00T C01F 1.397(7) . ?
C00U C016 1.389(8) . ?
C00U C01K 1.417(7) . ?
C00V H00V 1.0000 . ?
C00V C01A 1.527(7) . ?
C00V C01E 1.524(7) . ?
C00W C018 1.406(7) . ?
C00X H00X 1.0000 . ?
C00X C01J 1.515(7) . ?
C00X C01O 1.534(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C018 1.397(7) . ?
C00Y C01B 1.369(7) . ?
C00Z C015 1.392(7) . ?
C010 H010 0.9500 . ?
C010 C01I 1.380(7) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C015 1.399(7) . ?
C013 H013 1.0000 . ?
C013 C01S 1.545(7) . ?
C013 C020 1.525(8) . ?
C014 H014 0.9500 . ?
C016 C01M 1.516(8) . ?
C016 C01P 1.388(7) . ?
C017 H017 1.0000 . ?
C017 C01T 1.516(8) . ?
C017 C024 1.530(8) . ?
C018 C01D 1.525(7) . ?
C019 H019 0.9500 . ?
C019 C01I 1.371(7) . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
C01B H01D 0.9500 . ?
C01B C01F 1.379(8) . ?
C01C N01G 1.129(7) . ?
C01C C01Y 1.447(8) . ?
C01D H01E 1.0000 . ?
C01D C01Q 1.543(8) . ?
C01D C023 1.516(7) . ?
C01E H01F 0.9800 . ?
C01E H01G 0.9800 . ?
C01E H01H 0.9800 . ?
C01F H01I 0.9500 . ?
C01H H01J 1.0000 . ?
C01H C01L 1.530(7) . ?
C01H C01W 1.504(8) . ?
C01I H01K 0.9500 . ?
C01J H01L 0.9800 . ?
C01J H01M 0.9800 . ?
C01J H01N 0.9800 . ?
C01K C01R 1.507(8) . ?
C01K C01Z 1.405(8) . ?
C01L H01O 0.9800 . ?
C01L H01P 0.9800 . ?
C01L H01Q 0.9800 . ?
C01M H01R 1.0000 . ?
C01M C01X 1.524(9) . ?
C01M C027 1.506(10) . ?
C01N H01S 0.9800 . ?
C01N H01T 0.9800 . ?
C01N H01U 0.9800 . ?
C01O H01V 0.9800 . ?
C01O H01W 0.9800 . ?
C01O H01X 0.9800 . ?
C01P H01Y 0.9500 . ?
C01P C026 1.389(9) . ?
C01Q H01Z 0.9800 . ?
C01Q H 0.9800 . ?
C01Q HA 0.9800 . ?
C01R H01 1.0000 . ?
C01R C028 1.498(9) . ?
C01R C029 1.531(9) . ?
C01S H0AA 0.9800 . ?
C01S HB 0.9800 . ?
C01S HC 0.9800 . ?
C01T H1AA 0.9800 . ?
C01T HD 0.9800 . ?
C01T HE 0.9800 . ?
C01U H2AA 0.9900 . ?
C01U HF 0.9900 . ?
C01U C021 1.524(10) . ?
C01U C025 1.488(11) . ?
C01V H3AA 0.9900 . ?
C01V HG 0.9900 . ?
C01V C025 1.474(9) . ?
C01W H4AA 0.9800 . ?
C01W HH 0.9800 . ?
C01W HI 0.9800 . ?
C01X H5AA 0.9800 . ?
C01X HJ 0.9800 . ?
C01X HK 0.9800 . ?
C01Y H7AA 0.9800 . ?
C01Y HL 0.9800 . ?
C01Y HM 0.9800 . ?
C01Z H6AA 0.9500 . ?
C01Z C026 1.359(9) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9900 . ?
C021 H02E 0.9900 . ?
C022 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C023 H02I 0.9800 . ?
C023 H02J 0.9800 . ?
C023 H02K 0.9800 . ?
C024 H02L 0.9800 . ?
C024 H02M 0.9800 . ?
C024 H02N 0.9800 . ?
C025 H02O 0.9900 . ?
C025 H02P 0.9900 . ?
C026 H026 0.9500 . ?
C027 H02Q 0.9800 . ?
C027 H02R 0.9800 . ?
C027 H02S 0.9800 . ?
C028 H02T 0.9800 . ?
C028 H02U 0.9800 . ?
C028 H02V 0.9800 . ?
C029 H02W 0.9800 . ?
C029 H02X 0.9800 . ?
C029 H02Y 0.9800 . ?
N1 C2 1.200(16) . ?
C2 C1 1.31(2) . ?
