#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:45:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179862 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/58/7015869.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_7015869
loop_
_publ_author_name
'Lang, Thomas'
'Graf, Ernest'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 An oscillating molecular turnstile.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5244
_journal_page_last               5248
_journal_paper_doi               10.1039/c1dt10184f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '2(C75 H63 N9 O10 Sn), C2 H3 N'
_chemical_formula_sum            'C152 H129 N19 O20 Sn2'
_chemical_formula_weight         2779.12
_chemical_name_systematic
;

?

;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.4480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   13.9419(3)
_cell_length_b                   10.2272(2)
_cell_length_c                   24.4742(5)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3394.01(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            60652
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.9738
_exptl_absorpt_correction_T_min  0.9486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1434
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         15078
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0868P)²+1.6268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                12704
_reflns_number_total             15078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10184f.txt
_cod_data_source_block           e1607b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7015869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.815076(19) 0.22201(3) 0.006596(15) 0.02274(8) Uani 1 1 d . A 1
N1 N 0.8362(3) 0.1260(4) -0.06565(15) 0.0256(8) Uani 1 1 d . A 1
C1 C 0.7771(3) 0.1341(5) -0.11831(18) 0.0248(10) Uani 1 1 d . A 1
C2 C 0.8147(3) 0.0489(5) -0.1546(2) 0.0293(11) Uani 1 1 d . A 1
H2 H 0.7872 0.0350 -0.1935 0.035 Uiso 1 1 calc R A 1
C3 C 0.8970(3) -0.0084(5) -0.1233(2) 0.0290(10) Uani 1 1 d . A 1
H3 H 0.9386 -0.0686 -0.1364 0.035 Uiso 1 1 calc R A 1
C4 C 0.9100(3) 0.0388(5) -0.06633(18) 0.0257(10) Uani 1 1 d . A 1
C5 C 0.9854(3) 0.0019(5) -0.02001(19) 0.0252(10) Uani 1 1 d . A 1
C6 C 0.9992(4) 0.0459(5) 0.03562(19) 0.0268(10) Uani 1 1 d . A 1
C7 C 1.0808(4) 0.0107(5) 0.0814(2) 0.0303(11) Uani 1 1 d . A 1
H7 H 1.1328 -0.0481 0.0796 0.036 Uiso 1 1 calc R A 1
C8 C 1.0695(4) 0.0773(5) 0.1274(2) 0.0302(11) Uani 1 1 d . A 1
H8 H 1.1123 0.0734 0.1637 0.036 Uiso 1 1 calc R A 1
C9 C 0.9811(3) 0.1550(5) 0.11142(18) 0.0262(10) Uani 1 1 d . A 1
N2 N 0.9405(3) 0.1312(4) 0.05545(15) 0.0255(9) Uani 1 1 d . A 1
C10 C 0.9436(5) 0.2407(6) 0.1464(3) 0.0257(14) Uani 1 1 d . A 1
C11 C 0.8579(4) 0.3159(5) 0.13091(19) 0.0274(10) Uani 1 1 d . A 1
C12 C 0.8216(4) 0.4049(5) 0.16635(19) 0.0312(11) Uani 1 1 d . A 1
H12 H 0.8512 0.4238 0.2046 0.037 Uiso 1 1 calc R A 1
C13 C 0.7365(4) 0.4575(5) 0.1351(2) 0.0320(11) Uani 1 1 d . A 1
H13 H 0.6960 0.5195 0.1479 0.038 Uiso 1 1 calc R A 1
C14 C 0.7187(3) 0.4037(5) 0.07986(19) 0.0267(10) Uani 1 1 d . A 1
N3 N 0.7932(3) 0.3170(4) 0.07849(16) 0.0255(8) Uani 1 1 d . A 1
C15 C 0.6406(3) 0.4369(5) 0.03451(19) 0.0264(10) Uani 1 1 d . A 1
C16 C 0.6277(4) 0.3940(5) -0.0215(2) 0.0258(11) Uani 1 1 d . A 1
C17 C 0.5448(3) 0.4271(5) -0.06751(19) 0.0269(10) Uani 1 1 d . A 1
H17 H 0.4903 0.4812 -0.0656 0.032 Uiso 1 1 calc R A 1
C18 C 0.5604(3) 0.3657(5) -0.11349(19) 0.0291(11) Uani 1 1 d . A 1
H18 H 0.5184 0.3694 -0.1501 0.035 Uiso 1 1 calc R A 1
C19 C 0.6514(3) 0.2938(4) -0.09792(19) 0.0244(10) Uani 1 1 d . A 1
N4 N 0.6904(3) 0.3143(4) -0.04174(15) 0.0258(9) Uani 1 1 d . A 1
C20 C 0.6914(6) 0.2122(5) -0.1327(3) 0.0247(15) Uani 1 1 d . A 1
C21 C 1.0598(4) -0.0944(5) -0.03181(19) 0.0289(11) Uani 1 1 d . A 1
C22 C 1.1435(4) -0.0507(5) -0.0466(2) 0.0351(12) Uani 1 1 d . A 1
H22 H 1.1541 0.0405 -0.0494 0.042 Uiso 1 1 calc R A 1
C23 C 1.2119(4) -0.1371(6) -0.0573(2) 0.0437(15) Uani 1 1 d . A 1
H23 H 1.2699 -0.1062 -0.0671 0.052 Uiso 1 1 calc R A 1
C24 C 1.1953(5) -0.2714(5) -0.0538(3) 0.0367(18) Uani 1 1 d . A 1
C25 C 1.1117(5) -0.3167(7) -0.0391(3) 0.0479(15) Uani 1 1 d . A 1
H25 H 1.1007 -0.4079 -0.0367 0.057 Uiso 1 1 calc R A 1
C26 C 1.0435(4) -0.2275(6) -0.0280(3) 0.0440(14) Uani 1 1 d . A 1
H26 H 0.9856 -0.2578 -0.0178 0.053 Uiso 1 1 calc R A 1
C27 C 1.2651(5) -0.3625(7) -0.0676(3) 0.0530(17) Uani 1 1 d . A 1
N5 N 1.3200(5) -0.4347(7) -0.0788(3) 0.078(2) Uani 1 1 d . A 1
C28 C 1.0035(5) 0.2557(6) 0.2051(3) 0.0296(12) Uani 1 1 d . A 1
C29 C 1.0144(4) 0.1541(6) 0.2430(2) 0.0358(12) Uani 1 1 d . A 1
H29 H 0.9817 0.0732 0.2328 0.043 Uiso 1 1 calc R A 1
C30 C 1.0749(5) 0.1724(8) 0.2970(2) 0.0453(15) Uani 1 1 d . A 1
H30 H 1.0811 0.1023 0.3230 0.054 Uiso 1 1 calc R A 1
N6 N 1.1240(4) 0.2820(6) 0.3137(2) 0.0483(13) Uani 1 1 d . A 1
C31 C 1.1089(5) 0.3787(6) 0.2772(3) 0.0553(17) Uani 1 1 d . A 1
H31 H 1.1393 0.4602 0.2891 0.066 Uiso 1 1 calc R A 1
C32 C 1.0521(4) 0.3709(6) 0.2227(2) 0.0438(14) Uani 1 1 d . A 1
H32 H 1.0468 0.4435 0.1979 0.053 Uiso 1 1 calc R A 1
C33 C 0.5638(3) 0.5257(5) 0.04776(19) 0.0245(10) Uani 1 1 d . A 1
C34 C 0.5012(4) 0.4791(5) 0.0803(2) 0.0312(11) Uani 1 1 d . A 1
H34 H 0.5076 0.3915 0.0936 0.037 Uiso 1 1 calc R A 1
C35 C 0.4300(4) 0.5590(5) 0.0933(2) 0.0348(11) Uani 1 1 d . A 1
H35 H 0.3871 0.5260 0.1150 0.042 Uiso 1 1 calc R A 1
C36 C 0.4211(4) 0.6871(6) 0.0748(2) 0.0274(12) Uani 1 1 d . A 1
C37 C 0.4825(5) 0.7344(5) 0.0431(3) 0.0361(14) Uani 1 1 d . A 1
H37 H 0.4759 0.8223 0.0302 0.043 Uiso 1 1 calc R A 1
C38 C 0.5540(4) 0.6550(5) 0.0297(2) 0.0347(12) Uani 1 1 d . A 1
H38 H 0.5967 0.6890 0.0081 0.042 Uiso 1 1 calc R A 1
C39 C 0.3496(4) 0.7709(6) 0.0908(3) 0.0401(13) Uani 1 1 d . A 1
N7 N 0.2906(4) 0.8356(5) 0.1031(2) 0.0521(13) Uani 1 1 d . A 1
C40 C 0.6343(5) 0.2048(5) -0.1939(2) 0.0241(13) Uani 1 1 d . A 1
C41 C 0.6475(6) 0.2911(7) -0.2329(3) 0.060(2) Uani 1 1 d . A 1
H41 H 0.6934 0.3608 -0.2232 0.072 Uiso 1 1 calc R A 1
C42 C 0.5928(6) 0.2764(8) -0.2875(3) 0.069(2) Uani 1 1 d . A 1
H42 H 0.6038 0.3380 -0.3144 0.083 Uiso 1 1 calc R A 1
N8 N 0.5280(4) 0.1863(6) -0.3049(2) 0.0468(13) Uani 1 1 d . A 1
C43 C 0.5179(6) 0.1033(8) -0.2667(3) 0.077(3) Uani 1 1 d . A 1
H43 H 0.4719 0.0342 -0.2777 0.092 Uiso 1 1 calc R A 1
C44 C 0.5683(6) 0.1075(8) -0.2116(3) 0.075(3) Uani 1 1 d . A 1
H44 H 0.5572 0.0427 -0.1860 0.090 Uiso 1 1 calc R A 1
O1 O 0.8969(2) 0.3735(4) -0.01258(14) 0.0352(8) Uani 1 1 d . A 1
C45 C 0.9776(4) 0.4216(5) 0.0237(2) 0.0338(13) Uani 1 1 d . A 1
C46 C 1.0713(4) 0.3764(5) 0.0239(2) 0.0413(12) Uani 1 1 d . A 1
H46 H 1.0804 0.3101 -0.0016 0.050 Uiso 1 1 calc R A 1
C47 C 1.1524(4) 0.4296(6) 0.0621(2) 0.0448(13) Uani 1 1 d . A 1
H47 H 1.2164 0.3970 0.0626 0.054 Uiso 1 1 calc R A 1
C48 C 1.1425(4) 0.5272(6) 0.0987(2) 0.0441(13) Uani 1 1 d . A 1
H48 H 1.1986 0.5639 0.1236 0.053 Uiso 1 1 calc R A 1
C49 C 1.0488(5) 0.5707(5) 0.0985(2) 0.0429(13) Uani 1 1 d . A 1
C50 C 0.9660(4) 0.5212(5) 0.0612(2) 0.0386(12) Uani 1 1 d . A 1
H50 H 0.9023 0.5543 0.0611 0.046 Uiso 1 1 calc R A 1
O2 O 1.0318(4) 0.6619(5) 0.1361(2) 0.0655(13) Uani 1 1 d D A 1
C51 C 1.1107(7) 0.7176(10) 0.1811(4) 0.064 Uani 0.706(7) 1 d PD A 1
H51A H 1.1524 0.7790 0.1655 0.077 Uiso 0.706(7) 1 calc PR A 1
H51B H 1.1531 0.6478 0.2020 0.077 Uiso 0.706(7) 1 calc PR A 1
C52 C 1.0548(8) 0.7889(9) 0.2188(4) 0.064 Uani 0.706(7) 1 d PD A 1
H52A H 1.0968 0.8568 0.2414 0.077 Uiso 0.706(7) 1 calc PR A 1
H52B H 0.9947 0.8310 0.1961 0.077 Uiso 0.706(7) 1 calc PR A 1
O3 O 1.0286(6) 0.6866(7) 0.2557(3) 0.064 Uani 0.706(7) 1 d PD A 1
C53 C 0.9629(8) 0.7448(8) 0.2895(4) 0.0649(18) Uani 1 1 d D . .
C54 C 0.9566(6) 0.6419(7) 0.3316(3) 0.0649(18) Uani 1 1 d . A .
H54A H 1.0222 0.6014 0.3457 0.078 Uiso 1 1 calc R . .
H54B H 0.9356 0.6814 0.3638 0.078 Uiso 1 1 calc R . .
O4 O 0.8864(4) 0.5434(5) 0.30560(18) 0.0581(11) Uani 1 1 d . . .
C55 C 0.8704(5) 0.4511(7) 0.3462(3) 0.0552(16) Uani 1 1 d . A .
H55A H 0.8352 0.4939 0.3722 0.066 Uiso 1 1 calc R . .
H55B H 0.9346 0.4191 0.3686 0.066 Uiso 1 1 calc R . .
C56 C 0.8117(5) 0.3401(7) 0.3180(3) 0.0526(15) Uani 1 1 d . . .
H56A H 0.8426 0.3052 0.2885 0.063 Uiso 1 1 calc R A .
H56B H 0.8112 0.2697 0.3457 0.063 Uiso 1 1 calc R . .
O5 O 0.7135(3) 0.3782(4) 0.29343(19) 0.0582(11) Uani 1 1 d . A .
C57 C 0.6577(6) 0.2782(6) 0.2620(4) 0.0590(18) Uani 1 1 d . . .
H57A H 0.6653 0.1975 0.2850 0.071 Uiso 1 1 calc R A .
H57B H 0.6841 0.2602 0.2285 0.071 Uiso 1 1 calc R . .
C58 C 0.5518(6) 0.3100(6) 0.2435(3) 0.0523(16) Uani 1 1 d . A .
C59 C 0.5086(7) 0.4066(10) 0.2705(4) 0.093(3) Uani 1 1 d . . .
H59 H 0.5480 0.4593 0.2991 0.112 Uiso 1 1 calc R A .
C60 C 0.4052(7) 0.4242(11) 0.2545(4) 0.112(4) Uani 1 1 d . A .
H60 H 0.3737 0.4852 0.2738 0.135 Uiso 1 1 calc R . .
C61 C 0.3526(7) 0.3542(9) 0.2120(4) 0.086(3) Uani 1 1 d . . .
H61 H 0.2834 0.3673 0.1996 0.103 Uiso 1 1 calc R A .
C62 C 0.3993(7) 0.2641(8) 0.1868(4) 0.067(2) Uani 1 1 d . A .
N9 N 0.4971(5) 0.2405(5) 0.2026(3) 0.0592(15) Uani 1 1 d . . .
C63 C 0.3453(7) 0.1809(9) 0.1387(3) 0.073(2) Uani 1 1 d . . .
H63A H 0.3662 0.0884 0.1446 0.088 Uiso 1 1 calc R A .
H63B H 0.2733 0.1859 0.1353 0.088 Uiso 1 1 calc R . .
O6 O 0.3697(4) 0.2308(5) 0.0893(3) 0.0633(15) Uani 1 1 d . A .
C64 C 0.3230(6) 0.1640(9) 0.0399(3) 0.066(2) Uani 1 1 d . . .
H64A H 0.2508 0.1628 0.0361 0.079 Uiso 1 1 calc R A .
H64B H 0.3467 0.0725 0.0415 0.079 Uiso 1 1 calc R . .
C65 C 0.3472(7) 0.2337(8) -0.0096(4) 0.072(2) Uani 1 1 d . A .
H65A H 0.3263 0.3263 -0.0102 0.086 Uiso 1 1 calc R . .
H65B H 0.4191 0.2312 -0.0068 0.086 Uiso 1 1 calc R . .
O7 O 0.2965(6) 0.1698(8) -0.0590(3) 0.104(3) Uani 1 1 d D . .
C66 C 0.3303(14) 0.203(2) -0.1049(7) 0.064 Uani 0.518(4) 1 d PD A 1
H66A H 0.4013 0.2244 -0.0928 0.077 Uiso 0.518(4) 1 calc PR A 1
H66B H 0.2952 0.2821 -0.1221 0.077 Uiso 0.518(4) 1 calc PR A 1
C67 C 0.3165(11) 0.0948(17) -0.1488(6) 0.064 Uani 0.518(4) 1 d PD A 1
H67A H 0.2475 0.0632 -0.1578 0.077 Uiso 0.518(4) 1 calc PR A 1
H67B H 0.3323 0.1275 -0.1838 0.077 Uiso 0.518(4) 1 calc PR A 1
O8 O 0.3844(8) -0.0115(12) -0.1244(4) 0.064 Uani 0.518(4) 1 d PD A 1
C68 C 0.3763(10) -0.1375(13) -0.1572(5) 0.053(4) Uani 0.518(4) 1 d PD A 1
H68A H 0.3111 -0.1781 -0.1592 0.064 Uiso 0.518(4) 1 calc PR A 1
H68B H 0.3822 -0.1193 -0.1960 0.064 Uiso 0.518(4) 1 calc PR A 1
C69 C 0.4568(9) -0.2296(18) -0.1290(7) 0.064 Uani 0.518(4) 1 d PD A 1
H69A H 0.4577 -0.2385 -0.0886 0.077 Uiso 0.518(4) 1 calc PR A 1
H69B H 0.4467 -0.3172 -0.1467 0.077 Uiso 0.518(4) 1 calc PR A 1
O9 O 0.5500(5) -0.1720(10) -0.1363(3) 0.052(2) Uani 0.518(4) 1 d PD A 1
C70 C 0.6255(4) -0.1691(6) -0.0878(2) 0.034 Uani 0.518(4) 1 d PGD A 1
C71 C 0.6366(4) -0.0569(5) -0.0549(2) 0.034 Uani 0.518(4) 1 d PG A 1
H71 H 0.5913 0.0133 -0.0648 0.040 Uiso 0.518(4) 1 calc PR A 1
C72 C 0.7140(5) -0.0474(5) -0.0077(2) 0.034 Uani 0.518(4) 1 d PG A 1
C73 C 0.7803(4) -0.1502(6) 0.0067(2) 0.034 Uani 0.518(4) 1 d PG A 1
H73 H 0.8332 -0.1438 0.0390 0.040 Uiso 0.518(4) 1 calc PR A 1
C74 C 0.7692(4) -0.2625(5) -0.0262(2) 0.034 Uani 0.518(4) 1 d PG A 1
H74 H 0.8145 -0.3327 -0.0164 0.040 Uiso 0.518(4) 1 calc PR A 1
C75 C 0.6918(5) -0.2719(5) -0.0735(2) 0.034 Uani 0.518(4) 1 d PG A 1
H75 H 0.6842 -0.3486 -0.0960 0.040 Uiso 0.518(4) 1 calc PR A 1
O10 O 0.7301(2) 0.0691(3) 0.02249(13) 0.0325(8) Uani 1 1 d . . .
C76 C 0.6238(7) 0.9511(10) 0.6222(4) 0.0343(13) Uani 0.50 1 d P . .
H76A H 0.5887 1.0340 0.6125 0.051 Uiso 0.50 1 calc PR . .
H76B H 0.5815 0.8897 0.6366 0.051 Uiso 0.50 1 calc PR . .
H76C H 0.6407 0.9141 0.5887 0.051 Uiso 0.50 1 calc PR . .
C77 C 0.7130(8) 0.9739(11) 0.6649(4) 0.0343(13) Uani 0.50 1 d P . .
N10 N 0.7786(6) 0.9922(9) 0.6984(3) 0.0343(13) Uani 0.50 1 d P . .
C51A C 0.9321(11) 0.724(2) 0.1290(6) 0.064 Uani 0.294(7) 1 d PD A 2
H51C H 0.8789 0.6580 0.1214 0.077 Uiso 0.294(7) 1 calc PR A 2
H51D H 0.9199 0.7893 0.0982 0.077 Uiso 0.294(7) 1 calc PR A 2
C52A C 0.9402(18) 0.7906(16) 0.1867(5) 0.064 Uani 0.294(7) 1 d PD A 2
H52C H 0.9899 0.8614 0.1920 0.077 Uiso 0.294(7) 1 calc PR A 2
H52D H 0.8759 0.8293 0.1885 0.077 Uiso 0.294(7) 1 calc PR A 2
O3A O 0.9706(16) 0.6880(15) 0.2330(5) 0.064 Uani 0.294(7) 1 d PD A 2
C66A C 0.3010(14) 0.2414(17) -0.1120(6) 0.067(5) Uiso 0.482(4) 1 d PD A 2
H66C H 0.2893 0.3352 -0.1057 0.080 Uiso 0.482(4) 1 calc PR A 2
H66D H 0.3693 0.2339 -0.1168 0.080 Uiso 0.482(4) 1 calc PR A 2
C67A C 0.2356(15) 0.2044(14) -0.1646(6) 0.087(7) Uiso 0.482(4) 1 d PD A 2
H67C H 0.2558 0.2464 -0.1965 0.105 Uiso 0.482(4) 1 calc PR A 2
H67D H 0.1669 0.2301 -0.1653 0.105 Uiso 0.482(4) 1 calc PR A 2
O8A O 0.2448(8) 0.0569(10) -0.1673(5) 0.073(3) Uiso 0.482(4) 1 d PD A 2
C68A C 0.3139(10) 0.0072(15) -0.2010(6) 0.078(5) Uiso 0.482(4) 1 d PD A 2
H68C H 0.3508 0.0810 -0.2125 0.094 Uiso 0.482(4) 1 calc PR A 2
H68D H 0.2762 -0.0367 -0.2354 0.094 Uiso 0.482(4) 1 calc PR A 2
C69A C 0.3863(10) -0.0902(13) -0.1652(6) 0.045(4) Uiso 0.482(4) 1 d PD A 2
H69C H 0.3500 -0.1674 -0.1561 0.054 Uiso 0.482(4) 1 calc PR A 2
H69D H 0.4350 -0.1203 -0.1861 0.054 Uiso 0.482(4) 1 calc PR A 2
O9A O 0.4368(7) -0.0236(9) -0.1133(4) 0.054(2) Uiso 0.482(4) 1 d PD A 2
C70A C 0.6807(5) -0.0120(6) -0.0176(2) 0.034 Uani 0.482(4) 1 d PG A 2
C71A C 0.7242(4) -0.1264(6) -0.0308(3) 0.034 Uani 0.482(4) 1 d PG A 2
H71A H 0.7896 -0.1479 -0.0115 0.040 Uiso 0.482(4) 1 calc PR A 2
C72A C 0.6720(5) -0.2093(5) -0.0722(3) 0.034 Uani 0.482(4) 1 d PG A 2
H72A H 0.7017 -0.2874 -0.0812 0.040 Uiso 0.482(4) 1 calc PR A 2
C73A C 0.5763(4) -0.1777(6) -0.1004(3) 0.034 Uani 0.482(4) 1 d PG A 2
H73A H 0.5406 -0.2344 -0.1287 0.040 Uiso 0.482(4) 1 calc PR A 2
C74A C 0.5328(4) -0.0633(7) -0.0872(3) 0.034 Uani 0.482(4) 1 d PGD A 2
C75A C 0.5850(5) 0.0195(6) -0.0458(3) 0.034 Uani 0.482(4) 1 d PG A 2
H75A H 0.5553 0.0977 -0.0368 0.040 Uiso 0.482(4) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O1 Sn1 O10 177.68(14) . . ?
O1 Sn1 N4 87.85(15) . . ?
O10 Sn1 N4 90.61(15) . . ?
O1 Sn1 N2 91.77(14) . . ?
O10 Sn1 N2 89.77(14) . . ?
N4 Sn1 N2 179.44(17) . . ?
O1 Sn1 N3 92.24(15) . . ?
O10 Sn1 N3 89.50(14) . . ?
N4 Sn1 N3 90.10(14) . . ?
N2 Sn1 N3 89.50(14) . . ?
O1 Sn1 N1 88.06(15) . . ?
O10 Sn1 N1 90.20(14) . . ?
N4 Sn1 N1 89.74(14) . . ?
N2 Sn1 N1 90.66(14) . . ?
N3 Sn1 N1 179.66(16) . . ?
C1 N1 C4 108.7(4) . . ?
C1 N1 Sn1 126.6(3) . . ?
C4 N1 Sn1 124.7(3) . . ?
N1 C1 C20 124.1(5) . . ?
N1 C1 C2 108.8(4) . . ?
C20 C1 C2 127.0(5) . . ?
C3 C2 C1 107.3(4) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 107.5(4) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C5 126.1(4) . . ?
N1 C4 C3 107.7(4) . . ?
C5 C4 C3 126.2(4) . . ?
C6 C5 C4 127.1(4) . . ?
C6 C5 C21 116.8(4) . . ?
C4 C5 C21 116.1(4) . . ?
N2 C6 C5 126.4(4) . . ?
N2 C6 C7 108.3(4) . . ?
C5 C6 C7 125.3(5) . . ?
C8 C7 C6 107.2(4) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 108.0(4) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C10 126.2(5) . . ?
N2 C9 C8 107.4(4) . . ?
C10 C9 C8 126.4(5) . . ?
C6 N2 C9 109.0(4) . . ?
C6 N2 Sn1 125.0(3) . . ?
C9 N2 Sn1 125.9(3) . . ?
C11 C10 C9 126.3(6) . . ?
C11 C10 C28 117.1(6) . . ?
C9 C10 C28 116.5(6) . . ?
N3 C11 C10 126.0(5) . . ?
N3 C11 C12 108.1(4) . . ?
C10 C11 C12 126.0(5) . . ?
C13 C12 C11 107.2(4) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 108.4(4) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
N3 C14 C15 126.1(4) . . ?
N3 C14 C13 107.8(4) . . ?
C15 C14 C13 126.0(4) . . ?
C14 N3 C11 108.4(4) . . ?
C14 N3 Sn1 125.4(3) . . ?
C11 N3 Sn1 125.7(3) . . ?
C14 C15 C16 126.4(4) . . ?
C14 C15 C33 116.0(4) . . ?
C16 C15 C33 117.6(4) . . ?
N4 C16 C15 126.1(4) . . ?
N4 C16 C17 108.6(4) . . ?
C15 C16 C17 125.4(5) . . ?
C18 C17 C16 106.5(4) . . ?
C18 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C17 C18 C19 108.7(4) . . ?
C17 C18 H18 125.7 . . ?
C19 C18 H18 125.7 . . ?
N4 C19 C20 125.4(5) . . ?
N4 C19 C18 107.9(4) . . ?
C20 C19 C18 126.6(5) . . ?
C16 N4 C19 108.4(4) . . ?
C16 N4 Sn1 125.6(3) . . ?
C19 N4 Sn1 125.6(3) . . ?
C19 C20 C1 128.4(6) . . ?
C19 C20 C40 115.8(6) . . ?
C1 C20 C40 115.7(5) . . ?
C22 C21 C26 119.9(5) . . ?
C22 C21 C5 120.2(5) . . ?
C26 C21 C5 119.9(5) . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.3(6) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 C27 120.1(6) . . ?
C23 C24 C27 119.3(7) . . ?
C24 C25 C26 119.3(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 120.1(6) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N5 C27 C24 179.7(8) . . ?
C29 C28 C32 117.8(5) . . ?
C29 C28 C10 121.3(6) . . ?
C32 C28 C10 120.8(6) . . ?
C28 C29 C30 118.7(6) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
N6 C30 C29 123.8(6) . . ?
N6 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
C31 N6 C30 115.8(5) . . ?
N6 C31 C32 125.2(6) . . ?
N6 C31 H31 117.4 . . ?
C32 C31 H31 117.4 . . ?
C28 C32 C31 118.5(6) . . ?
C28 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C38 C33 C34 118.6(4) . . ?
C38 C33 C15 122.0(4) . . ?
C34 C33 C15 119.4(4) . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.9(5) . . ?
C37 C36 C39 120.6(6) . . ?
C35 C36 C39 119.4(6) . . ?
C36 C37 C38 120.5(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 120.4(5) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
N7 C39 C36 178.2(7) . . ?
C41 C40 C44 116.7(6) . . ?
C41 C40 C20 122.6(5) . . ?
C44 C40 C20 120.7(5) . . ?
C40 C41 C42 118.6(6) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
N8 C42 C41 125.7(6) . . ?
N8 C42 H42 117.2 . . ?
C41 C42 H42 117.2 . . ?
C42 N8 C43 114.5(6) . . ?
N8 C43 C44 125.0(7) . . ?
N8 C43 H43 117.5 . . ?
C44 C43 H43 117.5 . . ?
C40 C44 C43 119.6(6) . . ?
C40 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C45 O1 Sn1 123.3(3) . . ?
O1 C45 C46 121.4(5) . . ?
O1 C45 C50 119.1(5) . . ?
C46 C45 C50 119.4(5) . . ?
C45 C46 C47 119.2(5) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C48 C47 C46 122.1(5) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 C49 118.2(5) . . ?
C47 C48 H48 120.9 . . ?
C49 C48 H48 120.9 . . ?
O2 C49 C48 121.9(5) . . ?
O2 C49 C50 116.2(5) . . ?
C48 C49 C50 121.8(5) . . ?
C49 C50 C45 119.2(5) . . ?
C49 C50 H50 120.4 . . ?
C45 C50 H50 120.4 . . ?
C49 O2 C51 123.2(6) . . ?
C49 O2 C51A 120.7(7) . . ?
C51 O2 C51A 115.6(8) . . ?
O2 C51 C52 103.8(7) . . ?
O2 C51 H51A 111.0 . . ?
C52 C51 H51A 111.0 . . ?
O2 C51 H51B 111.0 . . ?
C52 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
O3 C52 C51 105.3(7) . . ?
O3 C52 H52A 110.7 . . ?
C51 C52 H52A 110.7 . . ?
O3 C52 H52B 110.7 . . ?
C51 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
C52 O3 C53 109.0(7) . . ?
C54 C53 O3 104.1(6) . . ?
C54 C53 O3A 112.6(8) . . ?
O4 C54 C53 109.3(7) . . ?
O4 C54 H54A 109.8 . . ?
C53 C54 H54A 109.8 . . ?
O4 C54 H54B 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?
C55 O4 C54 110.8(5) . . ?
O4 C55 C56 110.1(5) . . ?
O4 C55 H55A 109.6 . . ?
C56 C55 H55A 109.6 . . ?
O4 C55 H55B 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.2 . . ?
O5 C56 C55 111.4(5) . . ?
O5 C56 H56A 109.4 . . ?
C55 C56 H56A 109.4 . . ?
O5 C56 H56B 109.4 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C57 O5 C56 113.0(5) . . ?
O5 C57 C58 113.2(6) . . ?
O5 C57 H57A 108.9 . . ?
C58 C57 H57A 108.9 . . ?
O5 C57 H57B 108.9 . . ?
C58 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
N9 C58 C59 120.2(8) . . ?
N9 C58 C57 118.3(6) . . ?
C59 C58 C57 121.4(7) . . ?
C58 C59 C60 118.8(8) . . ?
C58 C59 H59 120.6 . . ?
C60 C59 H59 120.6 . . ?
C61 C60 C59 119.3(8) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C60 C61 C62 118.9(9) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
N9 C62 C61 123.5(8) . . ?
N9 C62 C63 114.2(8) . . ?
C61 C62 C63 122.3(9) . . ?
C58 N9 C62 119.2(7) . . ?
O6 C63 C62 106.7(6) . . ?
O6 C63 H63A 110.4 . . ?
C62 C63 H63A 110.4 . . ?
O6 C63 H63B 110.4 . . ?
C62 C63 H63B 110.4 . . ?
H63A C63 H63B 108.6 . . ?
C64 O6 C63 113.6(5) . . ?
O6 C64 C65 108.3(6) . . ?
O6 C64 H64A 110.0 . . ?
C65 C64 H64A 110.0 . . ?
O6 C64 H64B 110.0 . . ?
C65 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
O7 C65 C64 107.9(6) . . ?
O7 C65 H65A 110.1 . . ?
C64 C65 H65A 110.1 . . ?
O7 C65 H65B 110.1 . . ?
C64 C65 H65B 110.1 . . ?
H65A C65 H65B 108.4 . . ?
C66 O7 C65 113.1(9) . . ?
C65 O7 C66A 113.6(9) . . ?
O7 C66 C67 113.2(17) . . ?
O7 C66 H66A 108.9 . . ?
C67 C66 H66A 108.9 . . ?
O7 C66 H66B 108.9 . . ?
C67 C66 H66B 108.9 . . ?
H66A C66 H66B 107.8 . . ?
O8 C67 C66 106.6(12) . . ?
O8 C67 H67A 110.4 . . ?
C66 C67 H67A 110.4 . . ?
O8 C67 H67B 110.4 . . ?
C66 C67 H67B 110.4 . . ?
H67A C67 H67B 108.6 . . ?
C67 O8 C68 116.9(10) . . ?
C69 C68 O8 109.6(11) . . ?
C69 C68 H68A 109.8 . . ?
O8 C68 H68A 109.8 . . ?
C69 C68 H68B 109.8 . . ?
O8 C68 H68B 109.8 . . ?
H68A C68 H68B 108.2 . . ?
O9 C69 C68 106.2(12) . . ?
O9 C69 H69A 110.5 . . ?
C68 C69 H69A 110.5 . . ?
O9 C69 H69B 110.5 . . ?
C68 C69 H69B 110.5 . . ?
H69A C69 H69B 108.7 . . ?
C70 O9 C69 114.8(8) . . ?
O9 C70 C71 118.1(6) . . ?
O9 C70 C75 121.8(6) . . ?
C71 C70 C75 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 O10 119.8(4) . . ?
C71 C72 O10 119.9(4) . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C70A O10 Sn1 123.5(4) . . ?
C72 O10 Sn1 125.5(3) . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N10 C77 C76 177.6(10) . . ?
O2 C51A C52A 102.2(10) . . ?
O2 C51A H51C 111.3 . . ?
C52A C51A H51C 111.3 . . ?
O2 C51A H51D 111.3 . . ?
C52A C51A H51D 111.3 . . ?
H51C C51A H51D 109.2 . . ?
O3A C52A C51A 109.0(11) . . ?
O3A C52A H52C 109.9 . . ?
C51A C52A H52C 109.9 . . ?
O3A C52A H52D 109.9 . . ?
C51A C52A H52D 109.9 . . ?
H52C C52A H52D 108.3 . . ?
C53 O3A C52A 110.1(10) . . ?
C67A C66A O7 119.8(14) . . ?
C67A C66A H66C 107.4 . . ?
O7 C66A H66C 107.4 . . ?
C67A C66A H66D 107.4 . . ?
O7 C66A H66D 107.4 . . ?
H66C C66A H66D 106.9 . . ?
C66A C67A O8A 104.9(13) . . ?
C66A C67A H67C 110.8 . . ?
O8A C67A H67C 110.8 . . ?
C66A C67A H67D 110.8 . . ?
O8A C67A H67D 110.8 . . ?
H67C C67A H67D 108.8 . . ?
C68A O8A C67A 115.7(12) . . ?
O8A C68A C69A 109.0(10) . . ?
O8A C68A H68C 109.9 . . ?
C69A C68A H68C 109.9 . . ?
O8A C68A H68D 109.9 . . ?
C69A C68A H68D 109.9 . . ?
H68C C68A H68D 108.3 . . ?
O9A C69A C68A 108.2(10) . . ?
O9A C69A H69C 110.1 . . ?
C68A C69A H69C 110.1 . . ?
O9A C69A H69D 110.1 . . ?
C68A C69A H69D 110.1 . . ?
H69C C69A H69D 108.4 . . ?
C74A O9A C69A 118.3(8) . . ?
O10 C70A C71A 120.7(5) . . ?
O10 C70A C75A 119.3(5) . . ?
C71A C70A C75A 120.0 . . ?
C72A C71A C70A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C71A C72A C73A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C75A C74A O9A 116.0(6) . . ?
C73A C74A O9A 124.0(6) . . ?
C74A C75A C70A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C70A C75A H75A 120.0 . . ?
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 O1 2.042(3) . ?
Sn1 O10 2.053(3) . ?
Sn1 N4 2.087(4) . ?
Sn1 N2 2.092(4) . ?
Sn1 N3 2.093(4) . ?
Sn1 N1 2.102(4) . ?
N1 C1 1.361(6) . ?
N1 C4 1.366(6) . ?
C1 C20 1.411(8) . ?
C1 C2 1.428(7) . ?
C2 C3 1.356(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.446(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(6) . ?
C5 C6 1.404(7) . ?
C5 C21 1.506(7) . ?
C6 N2 1.360(6) . ?
C6 C7 1.444(6) . ?
C7 C8 1.356(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.442(7) . ?
C8 H8 0.9500 . ?
C9 N2 1.377(6) . ?
C9 C10 1.408(9) . ?
C10 C11 1.397(9) . ?
C10 C28 1.493(9) . ?
C11 N3 1.386(6) . ?
C11 C12 1.429(7) . ?
C12 C13 1.364(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.427(7) . ?
C13 H13 0.9500 . ?
C14 N3 1.372(6) . ?
C14 C15 1.403(7) . ?
C15 C16 1.411(7) . ?
C15 C33 1.496(6) . ?
C16 N4 1.369(7) . ?
C16 C17 1.454(6) . ?
C17 C18 1.350(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.439(7) . ?
C18 H18 0.9500 . ?
C19 N4 1.372(6) . ?
C19 C20 1.397(8) . ?
C20 C40 1.527(9) . ?
C21 C22 1.375(7) . ?
C21 C26 1.387(8) . ?
C22 C23 1.369(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(11) . ?
C24 C27 1.444(8) . ?
C25 C26 1.389(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N5 1.142(8) . ?
C28 C29 1.377(8) . ?
C28 C32 1.377(9) . ?
C29 C30 1.405(8) . ?
C29 H29 0.9500 . ?
C30 N6 1.328(9) . ?
C30 H30 0.9500 . ?
N6 C31 1.316(8) . ?
C31 C32 1.386(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.391(7) . ?
C33 C34 1.395(7) . ?
C34 C35 1.378(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(9) . ?
C36 C39 1.437(8) . ?
C37 C38 1.383(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 N7 1.147(7) . ?
C40 C41 1.345(8) . ?
C40 C44 1.356(8) . ?
C41 C42 1.383(9) . ?
C41 H41 0.9500 . ?
C42 N8 1.291(9) . ?
C42 H42 0.9500 . ?
N8 C43 1.296(9) . ?
C43 C44 1.367(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
O1 C45 1.354(7) . ?
C45 C46 1.384(8) . ?
C45 C50 1.407(8) . ?
C46 C47 1.398(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.370(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.378(8) . ?
C48 H48 0.9500 . ?
C49 O2 1.370(7) . ?
C49 C50 1.389(8) . ?
C50 H50 0.9500 . ?
O2 C51 1.478(8) . ?
O2 C51A 1.503(10) . ?
C51 C52 1.525(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O3 1.481(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O3 C53 1.494(8) . ?
C53 C54 1.490(11) . ?
C53 O3A 1.525(9) . ?
C54 O4 1.444(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O4 C55 1.426(7) . ?
C55 C56 1.474(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O5 1.416(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O5 C57 1.401(8) . ?
C57 C58 1.477(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 N9 1.318(9) . ?
C58 C59 1.400(11) . ?
C59 C60 1.414(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.333(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.357(12) . ?
C61 H61 0.9500 . ?
C62 N9 1.350(11) . ?
C62 C63 1.505(12) . ?
C63 O6 1.423(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
O6 C64 1.410(9) . ?
C64 C65 1.510(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O7 1.411(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O7 C66 1.36(2) . ?
O7 C66A 1.503(14) . ?
C66 C67 1.523(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 O8 1.473(12) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
O8 C68 1.508(12) . ?
C68 C69 1.505(12) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 O9 1.474(15) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
O9 C70 1.390(8) . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 O10 1.392(5) . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
O10 C70A 1.345(6) . ?
C76 C77 1.444(15) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 N10 1.094(13) . ?
C51A C52A 1.548(10) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A O3A 1.530(10) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C66A C67A 1.444(16) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C67A O8A 1.517(14) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
O8A C68A 1.497(14) . ?
C68A C69A 1.539(14) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C69A O9A 1.468(14) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
O9A C74A 1.402(10) . ?
C70A C71A 1.3900 . ?
C70A C75A 1.3900 . ?
C71A C72A 1.3900 . ?
C71A H71A 0.9500 . ?
C72A C73A 1.3900 . ?
C72A H72A 0.9500 . ?
C73A C74A 1.3900 . ?
C73A H73A 0.9500 . ?
C74A C75A 1.3900 . ?
C75A H75A 0.9500 . ?
