#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/16/7101654.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_7101654
loop_
_publ_author_name
'Brotherhood, Peter R'
'Wu, Richard A-S'
'Turner, Peter'
'Crossley, Maxwell J'
_publ_section_title
;
 Cavity effect amplification in the recognition of dicarboxylic acids
 by initial ditopic H-bond formation followed by kinetic trapping.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              225
_journal_page_last               227
_journal_paper_doi               10.1039/b614575b
_journal_year                    2007
_chemical_formula_sum            'C157.5 H194 Cl N11 O10.25 Sn2'
_chemical_formula_weight         2678.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.583(9)
_cell_angle_beta                 94.483(9)
_cell_angle_gamma                95.907(9)
_cell_formula_units_Z            2
_cell_length_a                   16.468(9)
_cell_length_b                   21.274(12)
_cell_length_c                   23.587(13)
_cell_measurement_reflns_used    1013
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.170
_cell_measurement_theta_min      3.066
_cell_volume                     8193(8)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII (Johnson,C.K., 1976).
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length
of fibre supported on a thin piece of copper wire
inserted in a copper mounting pin. The crystal was
quenched in a cold nitrogen gas stream from an
Oxford Cryosystems Cryostream.
;
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            81270
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         320
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2830
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.174
_refine_diff_density_max         2.826
_refine_diff_density_min         -5.854
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.668
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1410
_refine_ls_number_reflns         37403
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.670
_refine_ls_R_factor_all          0.2135
_refine_ls_R_factor_gt           0.1848
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.09P)²+100.0P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4389
_refine_ls_wR_factor_ref         0.4521
_reflns_number_gt                29063
_reflns_number_total             37404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614575b.txt
_cod_data_source_block           mjc44
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C157.50 H194 Cl N11 O10.25 Sn2'
_cod_database_code               7101654
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.64266(4) 0.74524(3) 0.90498(3) 0.02474(16) Uani 1 1 d . . .
Sn2 Sn 0.58613(5) 0.72602(4) 0.53958(5) 0.0472(2) Uani 1 1 d . . .
O1 O 0.7128(5) 0.7528(4) 0.8382(4) 0.042(2) Uani 1 1 d . . .
H1O H 0.7195 0.7969 0.8264 0.064 Uiso 1 1 d R . .
O2 O 0.5716(5) 0.7396(3) 0.9726(3) 0.0329(17) Uani 1 1 d . . .
H2O H 0.5618 0.6953 0.9835 0.049 Uiso 1 1 d R . .
O3 O 0.5911(5) 0.7879(4) 0.6069(5) 0.055(3) Uani 1 1 d . . .
H3O H 0.6016 0.7654 0.6423 0.082 Uiso 1 1 d R . .
O4 O 0.5804(6) 0.6636(4) 0.4743(4) 0.052(2) Uani 1 1 d . . .
H4O H 0.5288 0.6360 0.4735 0.078 Uiso 1 1 d R . .
N1 N 0.5495(4) 0.6898(3) 0.8545(3) 0.0193(16) Uani 1 1 d . . .
N2 N 0.6951(5) 0.6629(4) 0.9315(3) 0.0259(18) Uani 1 1 d . . .
N3 N 0.7356(5) 0.8003(4) 0.9566(4) 0.037(2) Uani 1 1 d . . .
N4 N 0.5907(5) 0.8275(4) 0.8809(4) 0.0266(18) Uani 1 1 d . . .
N5 N 0.5437(5) 0.6554(3) 0.5953(3) 0.0211(16) Uani 1 1 d . . .
N6 N 0.4668(6) 0.7431(4) 0.5151(5) 0.041(2) Uani 1 1 d . . .
N7 N 0.6294(7) 0.7971(5) 0.4829(6) 0.064(4) Uani 1 1 d . . .
N8 N 0.7067(5) 0.7097(4) 0.5646(5) 0.038(2) Uani 1 1 d . . .
N9 N 0.4884(5) 0.5530(4) 0.7635(3) 0.0219(16) Uani 1 1 d . . .
N10 N 0.3958(5) 0.6008(4) 0.6946(3) 0.0229(17) Uani 1 1 d . . .
C1 C 0.4902(5) 0.7123(4) 0.8173(4) 0.0151(16) Uiso 1 1 d . . .
C2 C 0.4559(5) 0.6619(4) 0.7804(4) 0.0213(18) Uani 1 1 d . . .
C3 C 0.4964(5) 0.6107(4) 0.7946(4) 0.0212(19) Uani 1 1 d . . .
C4 C 0.5525(5) 0.6274(4) 0.8432(4) 0.0184(17) Uani 1 1 d . . .
C5 C 0.5972(5) 0.5855(4) 0.8761(4) 0.0197(18) Uani 1 1 d . . .
C6 C 0.6624(6) 0.6026(4) 0.9174(4) 0.0210(18) Uani 1 1 d . . .
C7 C 0.7093(6) 0.5601(5) 0.9501(4) 0.027(2) Uani 1 1 d . . .
H7 H 0.6990 0.5154 0.9503 0.032 Uiso 1 1 calc R . .
C8 C 0.7710(6) 0.5959(5) 0.9807(4) 0.030(2) Uani 1 1 d . . .
H8 H 0.8128 0.5805 1.0051 0.036 Uiso 1 1 calc R . .
C9 C 0.7619(6) 0.6619(5) 0.9693(4) 0.027(2) Uani 1 1 d . . .
C10 C 0.8105(6) 0.7134(5) 0.9950(4) 0.031(2) Uani 1 1 d . . .
C11 C 0.7957(7) 0.7762(5) 0.9886(6) 0.041(3) Uani 1 1 d . . .
C12 C 0.8454(8) 0.8302(6) 1.0166(7) 0.060(4) Uani 1 1 d . . .
H12 H 0.8934 0.8283 1.0414 0.073 Uiso 1 1 calc R . .
C13 C 0.8125(9) 0.8817(6) 1.0015(8) 0.071(5) Uani 1 1 d . . .
H13 H 0.8321 0.9233 1.0145 0.085 Uiso 1 1 calc R . .
C14 C 0.7410(8) 0.8650(5) 0.9616(7) 0.056(4) Uani 1 1 d . . .
C15 C 0.6883(8) 0.9067(5) 0.9346(7) 0.051(4) Uani 1 1 d . . .
C16 C 0.6195(7) 0.8877(5) 0.8985(6) 0.043(3) Uani 1 1 d . . .
C17 C 0.5657(8) 0.9299(5) 0.8698(6) 0.046(3) Uani 1 1 d . . .
H17 H 0.5718 0.9748 0.8724 0.056 Uiso 1 1 calc R . .
C18 C 0.5057(7) 0.8935(5) 0.8390(5) 0.039(3) Uani 1 1 d . . .
H18 H 0.4607 0.9084 0.8173 0.047 Uiso 1 1 calc R . .
C19 C 0.5213(6) 0.8287(5) 0.8445(4) 0.026(2) Uani 1 1 d . . .
C20 C 0.4753(6) 0.7769(4) 0.8162(4) 0.0203(18) Uani 1 1 d . . .
C21 C 0.5709(6) 0.5162(4) 0.8672(4) 0.0225(19) Uani 1 1 d . . .
C22 C 0.6232(6) 0.4744(4) 0.8495(4) 0.026(2) Uani 1 1 d . . .
H22 H 0.6787 0.4887 0.8447 0.031 Uiso 1 1 calc R . .
C23 C 0.5935(8) 0.4105(5) 0.8388(4) 0.033(2) Uani 1 1 d . . .
C24 C 0.5125(8) 0.3922(5) 0.8460(4) 0.035(3) Uani 1 1 d . . .
H24 H 0.4919 0.3495 0.8376 0.042 Uiso 1 1 calc R . .
C25 C 0.4588(7) 0.4329(5) 0.8651(5) 0.034(2) Uani 1 1 d . . .
C26 C 0.4886(6) 0.4953(5) 0.8762(4) 0.026(2) Uani 1 1 d . . .
H26 H 0.4539 0.5240 0.8900 0.032 Uiso 1 1 calc R . .
C27 C 0.8849(6) 0.6983(6) 1.0293(5) 0.036(3) Uani 1 1 d . . .
C28 C 0.9478(6) 0.6749(5) 1.0026(5) 0.036(3) Uani 1 1 d . A .
H28 H 0.9427 0.6692 0.9624 0.043 Uiso 1 1 calc R . .
C29 C 1.0198(7) 0.6593(6) 1.0340(5) 0.040(3) Uani 1 1 d . . .
C30 C 1.0222(7) 0.6647(6) 1.0908(5) 0.043(3) Uani 1 1 d . A .
H30 H 1.0684 0.6512 1.1122 0.052 Uiso 1 1 calc R . .
C31 C 0.9603(7) 0.6895(8) 1.1219(5) 0.052(4) Uani 1 1 d . . .
C32 C 0.8924(7) 0.7042(6) 1.0886(5) 0.039(3) Uani 1 1 d . A .
H32 H 0.8485 0.7192 1.1069 0.047 Uiso 1 1 calc R . .
C33 C 0.7115(9) 0.9756(6) 0.9440(8) 0.065(5) Uani 1 1 d . . .
C34 C 0.7841(11) 1.0036(8) 0.9305(7) 0.067(4) Uiso 1 1 d . B .
H34 H 0.8208 0.9764 0.9167 0.081 Uiso 1 1 calc R . .
C35 C 0.8125(5) 1.0689(8) 0.9344(7) 0.077(5) Uiso 1 1 d D . .
C36 C 0.7554(10) 1.1033(6) 0.9585(9) 0.078(6) Uani 1 1 d . B .
H36 H 0.7717 1.1467 0.9669 0.093 Uiso 1 1 calc R . .
C37 C 0.6768(10) 1.0797(6) 0.9715(8) 0.066(5) Uani 1 1 d . . .
C38 C 0.6587(10) 1.0140(6) 0.9654(7) 0.060(4) Uani 1 1 d . B .
H38 H 0.6078 0.9952 0.9766 0.072 Uiso 1 1 calc R . .
C39 C 0.4008(5) 0.7930(4) 0.7800(4) 0.0201(18) Uani 1 1 d . . .
C40 C 0.4094(6) 0.8283(5) 0.7318(5) 0.028(2) Uani 1 1 d . C .
H40 H 0.4624 0.8398 0.7196 0.034 Uiso 1 1 calc R . .
C41 C 0.3419(6) 0.8471(5) 0.7010(4) 0.026(2) Uani 1 1 d . . .
C42 C 0.2633(6) 0.8278(5) 0.7195(5) 0.032(2) Uani 1 1 d . C .
H42 H 0.2159 0.8399 0.6986 0.038 Uiso 1 1 calc R . .
C43 C 0.2550(6) 0.7921(5) 0.7672(5) 0.031(2) Uani 1 1 d . . .
C44 C 0.3241(6) 0.7743(5) 0.7984(4) 0.026(2) Uani 1 1 d . C .
H44 H 0.3189 0.7499 0.8317 0.031 Uiso 1 1 calc R . .
C45 C 0.6491(8) 0.3625(6) 0.8191(5) 0.042(3) Uiso 1 1 d . . .
C46 C 0.7380(9) 0.3897(7) 0.8163(8) 0.061(4) Uani 1 1 d . . .
H46A H 0.7406 0.4255 0.7905 0.091 Uiso 1 1 calc R . .
H46B H 0.7697 0.3570 0.8023 0.091 Uiso 1 1 calc R . .
H46C H 0.7610 0.4040 0.8544 0.091 Uiso 1 1 calc R . .
C47 C 0.6170(12) 0.3372(7) 0.7604(6) 0.069(5) Uani 1 1 d . . .
H47A H 0.5599 0.3192 0.7613 0.103 Uiso 1 1 calc R . .
H47B H 0.6502 0.3044 0.7487 0.103 Uiso 1 1 calc R . .
H47C H 0.6201 0.3717 0.7332 0.103 Uiso 1 1 calc R . .
C48 C 0.6467(9) 0.3071(6) 0.8605(6) 0.051(3) Uani 1 1 d . . .
H48A H 0.5897 0.2901 0.8639 0.076 Uiso 1 1 calc R . .
H48B H 0.6716 0.3220 0.8980 0.076 Uiso 1 1 calc R . .
H48C H 0.6772 0.2739 0.8462 0.076 Uiso 1 1 calc R . .
C49 C 0.3679(7) 0.4079(6) 0.8687(5) 0.043(3) Uani 1 1 d . . .
C50 C 0.3628(10) 0.3564(7) 0.9133(6) 0.058(4) Uani 1 1 d . . .
H50A H 0.3958 0.3228 0.9031 0.088 Uiso 1 1 calc R . .
H50B H 0.3057 0.3388 0.9148 0.088 Uiso 1 1 calc R . .
H50C H 0.3838 0.3746 0.9506 0.088 Uiso 1 1 calc R . .
C51 C 0.3171(8) 0.4610(7) 0.8855(6) 0.055(4) Uani 1 1 d . . .
H51A H 0.3202 0.4942 0.8570 0.082 Uiso 1 1 calc R . .
H51B H 0.3389 0.4789 0.9227 0.082 Uiso 1 1 calc R . .
H51C H 0.2599 0.4437 0.8875 0.082 Uiso 1 1 calc R . .
C52 C 0.3323(9) 0.3813(8) 0.8094(6) 0.065(4) Uani 1 1 d . . .
H52A H 0.3635 0.3471 0.7980 0.097 Uiso 1 1 calc R . .
H52B H 0.3361 0.4151 0.7815 0.097 Uiso 1 1 calc R . .
H52C H 0.2748 0.3648 0.8114 0.097 Uiso 1 1 calc R . .
C53 C 1.0905(11) 0.6391(9) 1.0098(8) 0.039(7) Uiso 0.50 1 d PG A 1
C54 C 1.0777(18) 0.6399(13) 0.9461(8) 0.055(7) Uiso 0.50 1 d PG A 1
H54A H 1.1225 0.6212 0.9295 0.083 Uiso 0.50 1 calc PR A 1
H54B H 1.0767 0.6837 0.9336 0.083 Uiso 0.50 1 calc PR A 1
H54C H 1.0255 0.6155 0.9337 0.083 Uiso 0.50 1 calc PR A 1
C55 C 1.096(2) 0.5725(10) 1.0287(12) 0.063(9) Uiso 0.50 1 d PG A 1
H55A H 1.1414 0.5553 1.0113 0.094 Uiso 0.50 1 calc PR A 1
H55B H 1.0447 0.5466 1.0170 0.094 Uiso 0.50 1 calc PR A 1
H55C H 1.1059 0.5721 1.0703 0.094 Uiso 0.50 1 calc PR A 1
C56 C 1.1683(16) 0.6791(12) 1.0290(12) 0.062(8) Uiso 0.50 1 d PG A 1
H56A H 1.2147 0.6617 1.0131 0.094 Uiso 0.50 1 calc PR A 1
H56B H 1.1761 0.6794 1.0706 0.094 Uiso 0.50 1 calc PR A 1
H56C H 1.1651 0.7224 1.0159 0.094 Uiso 0.50 1 calc PR A 1
C553 C 1.0943(13) 0.6336(10) 1.0020(9) 0.046(8) Uiso 0.50 1 d PG A 2
C554 C 1.070(2) 0.6170(15) 0.9407(10) 0.066(9) Uiso 0.50 1 d PG A 2
H55D H 1.0511 0.6541 0.9213 0.099 Uiso 0.50 1 calc PR A 2
H55E H 1.0248 0.5827 0.9382 0.099 Uiso 0.50 1 calc PR A 2
H55F H 1.1164 0.6034 0.9225 0.099 Uiso 0.50 1 calc PR A 2
C555 C 1.123(2) 0.5768(13) 1.0317(14) 0.081(13) Uiso 0.50 1 d PG A 2
H55G H 1.1388 0.5876 1.0718 0.121 Uiso 0.50 1 calc PR A 2
H55H H 1.1695 0.5631 1.0135 0.121 Uiso 0.50 1 calc PR A 2
H55I H 1.0779 0.5425 1.0292 0.121 Uiso 0.50 1 calc PR A 2
C556 C 1.163(2) 0.6861(13) 1.0058(14) 0.079(11) Uiso 0.50 1 d PG A 2
H55J H 1.1790 0.6970 1.0459 0.119 Uiso 0.50 1 calc PR A 2
H55K H 1.1443 0.7233 0.9864 0.119 Uiso 0.50 1 calc PR A 2
H55L H 1.2097 0.6725 0.9876 0.119 Uiso 0.50 1 calc PR A 2
C57 C 0.9700(8) 0.6892(6) 1.1855(5) 0.032(4) Uiso 0.60 1 d PG A 1
C58 C 1.0517(8) 0.7224(9) 1.2066(10) 0.052(6) Uiso 0.60 1 d PG A 1
H58A H 1.0560 0.7660 1.1933 0.078 Uiso 0.60 1 calc PR A 1
H58B H 1.0953 0.7003 1.1919 0.078 Uiso 0.60 1 calc PR A 1
H58C H 1.0572 0.7225 1.2482 0.078 Uiso 0.60 1 calc PR A 1
C59 C 0.9633(13) 0.6224(6) 1.2058(12) 0.085(9) Uiso 0.60 1 d PG A 1
H59A H 1.0069 0.6004 1.1911 0.128 Uiso 0.60 1 calc PR A 1
H59B H 0.9099 0.6007 1.1920 0.128 Uiso 0.60 1 calc PR A 1
H59C H 0.9688 0.6225 1.2475 0.128 Uiso 0.60 1 calc PR A 1
C60 C 0.9032(9) 0.7230(9) 1.2080(9) 0.049(5) Uiso 0.60 1 d PG A 1
H60A H 0.9075 0.7666 1.1947 0.074 Uiso 0.60 1 calc PR A 1
H60B H 0.9087 0.7231 1.2497 0.074 Uiso 0.60 1 calc PR A 1
H60C H 0.8498 0.7013 1.1942 0.074 Uiso 0.60 1 calc PR A 1
C557 C 0.9663(15) 0.7161(12) 1.1898(10) 0.053(9) Uiso 0.40 1 d PG A 2
C558 C 1.0424(18) 0.6919(19) 1.217(2) 0.095(16) Uiso 0.40 1 d PG A 2
H55M H 1.0409 0.6466 1.2082 0.142 Uiso 0.40 1 calc PR A 2
H55N H 1.0456 0.6990 1.2578 0.142 Uiso 0.40 1 calc PR A 2
H55O H 1.0905 0.7144 1.2010 0.142 Uiso 0.40 1 calc PR A 2
C559 C 0.8926(18) 0.6817(17) 1.2136(19) 0.081 Uiso 0.40 1 d PG A 2
H55P H 0.8429 0.6976 1.1961 0.121 Uiso 0.40 1 calc PR A 2
H55Q H 0.8958 0.6888 1.2548 0.121 Uiso 0.40 1 calc PR A 2
H55R H 0.8911 0.6364 1.2052 0.121 Uiso 0.40 1 calc PR A 2
C560 C 0.969(2) 0.7855(12) 1.2026(19) 0.077 Uiso 0.40 1 d PG A 2
H56D H 0.9189 0.8013 1.1852 0.115 Uiso 0.40 1 calc PR A 2
H56E H 1.0167 0.8080 1.1871 0.115 Uiso 0.40 1 calc PR A 2
H56F H 0.9718 0.7926 1.2439 0.115 Uiso 0.40 1 calc PR A 2
C61 C 0.8966(6) 1.0969(8) 0.9222(6) 0.052(6) Uiso 0.50 1 d PGD B 1
C62 C 0.9596(14) 1.0598(11) 0.9516(10) 0.062 Uiso 0.50 1 d PG B 1
H62A H 1.0135 1.0842 0.9524 0.077 Uiso 0.50 1 calc PR B 1
H62B H 0.9609 1.0197 0.9309 0.077 Uiso 0.50 1 calc PR B 1
H62C H 0.9456 1.0512 0.9906 0.077 Uiso 0.50 1 calc PR B 1
C63 C 0.9112(17) 1.1646(8) 0.9423(10) 0.062 Uiso 0.50 1 d PG B 1
H63A H 0.9695 1.1794 0.9415 0.077 Uiso 0.50 1 calc PR B 1
H63B H 0.8951 1.1679 0.9812 0.077 Uiso 0.50 1 calc PR B 1
H63C H 0.8787 1.1906 0.9172 0.077 Uiso 0.50 1 calc PR B 1
C64 C 0.9026(16) 1.0935(12) 0.8591(6) 0.062 Uiso 0.50 1 d PG B 1
H64A H 0.9558 1.1142 0.8500 0.077 Uiso 0.50 1 calc PR B 1
H64B H 0.8587 1.1150 0.8398 0.077 Uiso 0.50 1 calc PR B 1
H64C H 0.8973 1.0492 0.8465 0.077 Uiso 0.50 1 calc PR B 1
C561 C 0.8852(9) 1.0903(12) 0.9021(7) 0.148 Uiso 0.50 1 d PGD B 2
C562 C 0.954(2) 1.0559(16) 0.9266(14) 0.103(15) Uiso 0.50 1 d PG B 2
H56G H 0.9422 1.0105 0.9182 0.154 Uiso 0.50 1 calc PR B 2
H56H H 0.9614 1.0629 0.9679 0.154 Uiso 0.50 1 calc PR B 2
H56I H 1.0050 1.0716 0.9098 0.154 Uiso 0.50 1 calc PR B 2
C563 C 0.904(2) 1.1597(12) 0.9150(13) 0.083(11) Uiso 0.50 1 d PG B 2
H56J H 0.9109 1.1668 0.9563 0.125 Uiso 0.50 1 calc PR B 2
H56K H 0.8588 1.1822 0.8989 0.125 Uiso 0.50 1 calc PR B 2
H56L H 0.9546 1.1755 0.8982 0.125 Uiso 0.50 1 calc PR B 2
C564 C 0.875(2) 1.0795(17) 0.8388(7) 0.095 Uiso 0.50 1 d PG B 2
H56M H 0.8624 1.0342 0.8304 0.143 Uiso 0.50 1 calc PR B 2
H56N H 0.9252 1.0953 0.8220 0.143 Uiso 0.50 1 calc PR B 2
H56O H 0.8294 1.1020 0.8228 0.143 Uiso 0.50 1 calc PR B 2
C65 C 0.6180(11) 1.1232(6) 0.9940(6) 0.059(4) Uani 1 1 d . B .
C66 C 0.6526(16) 1.1561(9) 1.0477(9) 0.109(8) Uani 1 1 d . . .
H66A H 0.6137 1.1841 1.0605 0.163 Uiso 1 1 calc R B .
H66B H 0.7042 1.1812 1.0411 0.163 Uiso 1 1 calc R . .
H66C H 0.6627 1.1248 1.0769 0.163 Uiso 1 1 calc R . .
C67 C 0.6038(11) 1.1761(7) 0.9477(6) 0.064(4) Uani 1 1 d . . .
H67A H 0.5817 1.1558 0.9115 0.097 Uiso 1 1 calc R B .
H67B H 0.6560 1.2011 0.9425 0.097 Uiso 1 1 calc R . .
H67C H 0.5648 1.2039 0.9608 0.097 Uiso 1 1 calc R . .
C68 C 0.5325(13) 1.0891(7) 1.0021(7) 0.079(6) Uani 1 1 d . . .
H68A H 0.5105 1.0669 0.9667 0.119 Uiso 1 1 calc R B .
H68B H 0.4957 1.1201 1.0121 0.119 Uiso 1 1 calc R . .
H68C H 0.5369 1.0585 1.0327 0.119 Uiso 1 1 calc R . .
C69 C 0.3467(6) 0.8868(5) 0.6464(4) 0.035(3) Uiso 0.75 1 d PG C 1
C70 C 0.4344(6) 0.9026(8) 0.6342(8) 0.065(5) Uiso 0.75 1 d PG C 1
H70A H 0.4644 0.9256 0.6669 0.098 Uiso 0.75 1 calc PR C 1
H70B H 0.4369 0.9291 0.6005 0.098 Uiso 0.75 1 calc PR C 1
H70C H 0.4591 0.8635 0.6273 0.098 Uiso 0.75 1 calc PR C 1
C71 C 0.3089(9) 0.9466(6) 0.6571(7) 0.049(3) Uiso 0.75 1 d PG C 1
H71A H 0.2515 0.9362 0.6651 0.073 Uiso 0.75 1 calc PR C 1
H71B H 0.3114 0.9730 0.6234 0.073 Uiso 0.75 1 calc PR C 1
H71C H 0.3389 0.9695 0.6898 0.073 Uiso 0.75 1 calc PR C 1
C72 C 0.3007(9) 0.8516(7) 0.5964(6) 0.049(3) Uiso 0.75 1 d PG C 1
H72A H 0.2434 0.8413 0.6044 0.073 Uiso 0.75 1 calc PR C 1
H72B H 0.3254 0.8125 0.5895 0.073 Uiso 0.75 1 calc PR C 1
H72C H 0.3033 0.8781 0.5627 0.073 Uiso 0.75 1 calc PR C 1
C569 C 0.3566(19) 0.8891(14) 0.6471(13) 0.035(3) Uiso 0.25 1 d PG C 2
C570 C 0.415(3) 0.9460(19) 0.666(2) 0.062(15) Uiso 0.25 1 d PG C 2
H57A H 0.4651 0.9322 0.6839 0.093 Uiso 0.25 1 calc PR C 2
H57B H 0.3890 0.9714 0.6928 0.093 Uiso 0.25 1 calc PR C 2
H57C H 0.4272 0.9714 0.6325 0.093 Uiso 0.25 1 calc PR C 2
C571 C 0.279(2) 0.910(2) 0.619(2) 0.073(18) Uiso 0.25 1 d PG C 2
H57D H 0.2414 0.8730 0.6071 0.110 Uiso 0.25 1 calc PR C 2
H57E H 0.2919 0.9356 0.5861 0.110 Uiso 0.25 1 calc PR C 2
H57F H 0.2537 0.9355 0.6464 0.110 Uiso 0.25 1 calc PR C 2
C572 C 0.396(2) 0.8502(17) 0.6055(17) 0.035(9) Uiso 0.25 1 d PG C 2
H57G H 0.4463 0.8365 0.6237 0.052 Uiso 0.25 1 calc PR C 2
H57H H 0.4084 0.8757 0.5723 0.052 Uiso 0.25 1 calc PR C 2
H57I H 0.3579 0.8131 0.5934 0.052 Uiso 0.25 1 calc PR C 2
C73 C 0.1705(9) 0.7775(8) 0.7913(7) 0.035(5) Uiso 0.50 1 d PG C 1
C74 C 0.1716(17) 0.8044(12) 0.8504(8) 0.055(7) Uiso 0.50 1 d PG C 1
H74A H 0.2167 0.7892 0.8743 0.082 Uiso 0.50 1 calc PR C 1
H74B H 0.1196 0.7911 0.8664 0.082 Uiso 0.50 1 calc PR C 1
H74C H 0.1794 0.8507 0.8492 0.082 Uiso 0.50 1 calc PR C 1
C75 C 0.1585(18) 0.7067(8) 0.7932(11) 0.066(9) Uiso 0.50 1 d PG C 1
H75A H 0.2035 0.6914 0.8171 0.099 Uiso 0.50 1 calc PR C 1
H75B H 0.1577 0.6891 0.7546 0.099 Uiso 0.50 1 calc PR C 1
H75C H 0.1064 0.6933 0.8091 0.099 Uiso 0.50 1 calc PR C 1
C76 C 0.1015(15) 0.8008(12) 0.7548(9) 0.046(7) Uiso 0.50 1 d PG C 1
H76A H 0.1008 0.7832 0.7162 0.070 Uiso 0.50 1 calc PR C 1
H76B H 0.1093 0.8470 0.7535 0.070 Uiso 0.50 1 calc PR C 1
H76C H 0.0494 0.7874 0.7707 0.070 Uiso 0.50 1 calc PR C 1
C573 C 0.1706(8) 0.7585(6) 0.7892(6) 0.025(4) Uiso 0.50 1 d PG C 2
C574 C 0.1659(14) 0.7772(10) 0.8502(6) 0.041(6) Uiso 0.50 1 d PG C 2
H57J H 0.2119 0.7624 0.8734 0.061 Uiso 0.50 1 calc PR C 2
H57K H 0.1143 0.7582 0.8635 0.061 Uiso 0.50 1 calc PR C 2
H57L H 0.1686 0.8234 0.8536 0.061 Uiso 0.50 1 calc PR C 2
C575 C 0.1665(13) 0.6879(7) 0.7839(8) 0.033(5) Uiso 0.50 1 d PG C 2
H57M H 0.2125 0.6730 0.8071 0.049 Uiso 0.50 1 calc PR C 2
H57N H 0.1695 0.6757 0.7441 0.049 Uiso 0.50 1 calc PR C 2
H57O H 0.1148 0.6689 0.7973 0.049 Uiso 0.50 1 calc PR C 2
C576 C 0.1002(12) 0.7813(9) 0.7537(8) 0.032(5) Uiso 0.50 1 d PG C 2
H57P H 0.1028 0.8274 0.7571 0.048 Uiso 0.50 1 calc PR C 2
H57Q H 0.0485 0.7623 0.7670 0.048 Uiso 0.50 1 calc PR C 2
H57R H 0.1032 0.7690 0.7138 0.048 Uiso 0.50 1 calc PR C 2
C77 C 0.5913(5) 0.6226(4) 0.6326(4) 0.0191(18) Uani 1 1 d . . .
C78 C 0.5389(5) 0.5918(4) 0.6727(4) 0.0226(19) Uani 1 1 d . . .
C79 C 0.4630(6) 0.6100(4) 0.6598(4) 0.0236(19) Uani 1 1 d . . .
C80 C 0.4636(5) 0.6453(4) 0.6079(4) 0.0199(18) Uani 1 1 d . . .
C81 C 0.3958(5) 0.6630(4) 0.5741(4) 0.0211(18) Uani 1 1 d . . .
C82 C 0.3981(6) 0.7072(4) 0.5299(4) 0.027(2) Uani 1 1 d . . .
C83 C 0.3283(7) 0.7244(5) 0.4933(5) 0.036(2) Uani 1 1 d . . .
H83 H 0.2728 0.7073 0.4938 0.043 Uiso 1 1 calc R . .
C84 C 0.3589(8) 0.7696(6) 0.4587(5) 0.045(3) Uani 1 1 d . . .
H84 H 0.3282 0.7898 0.4298 0.053 Uiso 1 1 calc R . .
C85 C 0.4435(8) 0.7816(5) 0.4725(6) 0.045(3) Uani 1 1 d . . .
C86 C 0.4964(9) 0.8251(6) 0.4427(7) 0.067(5) Uani 1 1 d . . .
C87 C 0.5832(9) 0.8315(6) 0.4482(9) 0.076(5) Uani 1 1 d . . .
C88 C 0.6367(10) 0.8758(7) 0.4185(10) 0.091(6) Uani 1 1 d . . .
H88 H 0.6206 0.9061 0.3916 0.110 Uiso 1 1 calc R . .
C89 C 0.7128(12) 0.8658(7) 0.4361(10) 0.099(7) Uani 1 1 d . . .
H89 H 0.7609 0.8869 0.4224 0.119 Uiso 1 1 calc R . .
C90 C 0.7116(8) 0.8174(6) 0.4797(9) 0.070(5) Uani 1 1 d . . .
C91 C 0.7774(8) 0.7928(5) 0.5081(8) 0.066(5) Uani 1 1 d . . .
C92 C 0.7756(7) 0.7419(5) 0.5483(7) 0.050(4) Uani 1 1 d . . .
C93 C 0.8447(7) 0.7158(6) 0.5740(7) 0.054(4) Uani 1 1 d . . .
H93 H 0.9005 0.7301 0.5699 0.065 Uiso 1 1 calc R . .
C94 C 0.8170(7) 0.6677(6) 0.6048(7) 0.049(3) Uani 1 1 d . . .
H94 H 0.8497 0.6401 0.6255 0.059 Uiso 1 1 calc R . .
C95 C 0.7282(6) 0.6644(5) 0.6017(6) 0.036(3) Uani 1 1 d . . .
C96 C 0.6764(5) 0.6230(4) 0.6317(5) 0.027(2) Uani 1 1 d . . .
C97 C 0.3141(5) 0.6266(4) 0.5820(4) 0.0185(17) Uani 1 1 d . . .
C98 C 0.2437(6) 0.6571(5) 0.5879(4) 0.026(2) Uani 1 1 d . . .
H98 H 0.2475 0.7019 0.5912 0.031 Uiso 1 1 calc R . .
C99 C 0.1680(6) 0.6215(5) 0.5890(5) 0.031(2) Uani 1 1 d . . .
C100 C 0.1651(6) 0.5562(5) 0.5872(4) 0.029(2) Uani 1 1 d . D .
H100 H 0.1133 0.5322 0.5884 0.035 Uiso 1 1 calc R . .
C101 C 0.2331(6) 0.5244(4) 0.5840(4) 0.026(2) Uani 1 1 d . . .
C102 C 0.3087(6) 0.5607(4) 0.5799(4) 0.0234(19) Uani 1 1 d . D .
H102 H 0.3566 0.5401 0.5756 0.028 Uiso 1 1 calc R . .
C103 C 0.4538(4) 0.8691(3) 0.4008(3) 0.053(4) Uani 1 1 d G . .
C104 C 0.4132(5) 0.9147(3) 0.4261(2) 0.038(3) Uani 1 1 d G E .
H104 H 0.4136 0.9173 0.4663 0.046 Uiso 1 1 calc R . .
C105 C 0.3721(5) 0.9565(3) 0.3925(3) 0.050(3) Uani 1 1 d GD . .
C106 C 0.3715(6) 0.9527(4) 0.3336(3) 0.072(5) Uiso 1 1 d G E .
H106 H 0.3434 0.9813 0.3107 0.087 Uiso 1 1 calc RD . .
C107 C 0.4121(7) 0.9070(4) 0.3083(2) 0.098(7) Uiso 1 1 d GD . .
C108 C 0.4533(6) 0.8652(4) 0.3419(3) 0.089(6) Uiso 1 1 d G E .
H108 H 0.4811 0.8340 0.3246 0.107 Uiso 1 1 calc RD . .
C109 C 0.8633(8) 0.8227(5) 0.4990(7) 0.054(4) Uani 1 1 d . . .
C110 C 0.9046(8) 0.8640(6) 0.5397(7) 0.055(4) Uani 1 1 d . . .
H110 H 0.8772 0.8752 0.5717 0.066 Uiso 1 1 calc R . .
C111 C 0.9855(8) 0.8896(5) 0.5352(5) 0.041(3) Uani 1 1 d . . .
C112 C 1.0227(8) 0.8700(6) 0.4881(6) 0.050(3) Uani 1 1 d . F .
H112 H 1.0774 0.8869 0.4832 0.060 Uiso 1 1 calc R . .
C113 C 0.9840(9) 0.8274(7) 0.4485(8) 0.073(5) Uani 1 1 d . . .
C114 C 0.9030(9) 0.8037(7) 0.4532(8) 0.083(5) Uani 1 1 d . F .
H114 H 0.8753 0.7749 0.4254 0.099 Uiso 1 1 calc R . .
C115 C 0.7227(6) 0.5777(5) 0.6663(5) 0.029(2) Uani 1 1 d . . .
C116 C 0.7649(6) 0.5961(5) 0.7173(5) 0.034(3) Uani 1 1 d . G .
H116 H 0.7538 0.6342 0.7350 0.041 Uiso 1 1 calc R . .
C117 C 0.8244(5) 0.5605(5) 0.7444(3) 0.034(2) Uani 1 1 d D . .
C118 C 0.8402(7) 0.5063(5) 0.7148(5) 0.037(3) Uani 1 1 d . G .
H118 H 0.8815 0.4822 0.7307 0.044 Uiso 1 1 calc R . .
C119 C 0.7992(7) 0.4861(5) 0.6640(5) 0.033(2) Uani 1 1 d . . .
C120 C 0.7390(7) 0.5223(5) 0.6397(5) 0.032(2) Uani 1 1 d . G .
H120 H 0.7093 0.5087 0.6048 0.038 Uiso 1 1 calc R . .
C121 C 0.0870(6) 0.6533(6) 0.5887(5) 0.037(3) Uani 1 1 d . . .
C122 C 0.1010(9) 0.7244(7) 0.5900(8) 0.068(5) Uani 1 1 d . . .
H12A H 0.1359 0.7387 0.6242 0.102 Uiso 1 1 calc R . .
H12B H 0.0483 0.7419 0.5904 0.102 Uiso 1 1 calc R . .
H12C H 0.1279 0.7388 0.5561 0.102 Uiso 1 1 calc R . .
C123 C 0.0431(8) 0.6316(8) 0.6409(6) 0.055(4) Uani 1 1 d . . .
H12D H 0.0770 0.6461 0.6754 0.082 Uiso 1 1 calc R . .
H12E H 0.0337 0.5853 0.6404 0.082 Uiso 1 1 calc R . .
H12F H -0.0096 0.6493 0.6402 0.082 Uiso 1 1 calc R . .
C124 C 0.0339(8) 0.6308(7) 0.5371(5) 0.048(3) Uani 1 1 d . . .
H12G H 0.0248 0.5846 0.5369 0.072 Uiso 1 1 calc R . .
H12H H 0.0608 0.6446 0.5030 0.072 Uiso 1 1 calc R . .
H12I H -0.0187 0.6484 0.5373 0.072 Uiso 1 1 calc R . .
C125 C 0.2321(7) 0.4502(5) 0.5769(5) 0.019(4) Uiso 0.50 1 d PG D 1
C126 C 0.2481(12) 0.4324(11) 0.5174(5) 0.045(6) Uiso 0.50 1 d PG D 1
H12J H 0.3018 0.4524 0.5087 0.068 Uiso 0.50 1 calc PR D 1
H12K H 0.2056 0.4467 0.4906 0.068 Uiso 0.50 1 calc PR D 1
H12L H 0.2472 0.3863 0.5140 0.068 Uiso 0.50 1 calc PR D 1
C127 C 0.1498(8) 0.4195(10) 0.5902(8) 0.045(6) Uiso 0.50 1 d PG D 1
H12M H 0.1393 0.4312 0.6291 0.067 Uiso 0.50 1 calc PR D 1
H12N H 0.1489 0.3735 0.5869 0.067 Uiso 0.50 1 calc PR D 1
H12O H 0.1073 0.4339 0.5634 0.067 Uiso 0.50 1 calc PR D 1
C128 C 0.2970(9) 0.4282(9) 0.6179(7) 0.031(4) Uiso 0.50 1 d PG D 1
H12P H 0.3508 0.4483 0.6092 0.047 Uiso 0.50 1 calc PR D 1
H12Q H 0.2962 0.3822 0.6146 0.047 Uiso 0.50 1 calc PR D 1
H12R H 0.2866 0.4399 0.6568 0.047 Uiso 0.50 1 calc PR D 1
C625 C 0.2194(11) 0.4518(8) 0.5928(8) 0.039(6) Uiso 0.50 1 d PG D 2
C626 C 0.1953(16) 0.4348(15) 0.6512(8) 0.068(8) Uiso 0.50 1 d PG D 2
H62D H 0.1436 0.4518 0.6575 0.102 Uiso 0.50 1 calc PR D 2
H62E H 0.2381 0.4527 0.6796 0.102 Uiso 0.50 1 calc PR D 2
H62F H 0.1883 0.3887 0.6544 0.102 Uiso 0.50 1 calc PR D 2
C627 C 0.2985(12) 0.4257(15) 0.5830(12) 0.071(9) Uiso 0.50 1 d PG D 2
H62G H 0.3143 0.4368 0.5449 0.107 Uiso 0.50 1 calc PR D 2
H62H H 0.2916 0.3796 0.5863 0.107 Uiso 0.50 1 calc PR D 2
H62I H 0.3414 0.4437 0.6115 0.107 Uiso 0.50 1 calc PR D 2
C628 C 0.1538(14) 0.4243(15) 0.5492(10) 0.070(9) Uiso 0.50 1 d PG D 2
H62J H 0.1696 0.4354 0.5111 0.105 Uiso 0.50 1 calc PR D 2
H62K H 0.1022 0.4413 0.5556 0.105 Uiso 0.50 1 calc PR D 2
H62L H 0.1469 0.3782 0.5524 0.105 Uiso 0.50 1 calc PR D 2
C129 C 0.3340(5) 1.0086(4) 0.4215(5) 0.031(5) Uiso 0.50 1 d PGD E 1
C130 C 0.4000(8) 1.0487(7) 0.4567(7) 0.036(5) Uiso 0.50 1 d PG E 1
H13A H 0.4405 1.0677 0.4320 0.054 Uiso 0.50 1 calc PR E 1
H13B H 0.4267 1.0224 0.4849 0.054 Uiso 0.50 1 calc PR E 1
H13C H 0.3757 1.0821 0.4763 0.054 Uiso 0.50 1 calc PR E 1
C131 C 0.2720(8) 0.9794(8) 0.4594(7) 0.034(5) Uiso 0.50 1 d PG E 1
H13D H 0.2289 0.9532 0.4364 0.051 Uiso 0.50 1 calc PR E 1
H13E H 0.2477 1.0129 0.4790 0.051 Uiso 0.50 1 calc PR E 1
H13F H 0.2987 0.9532 0.4876 0.051 Uiso 0.50 1 calc PR E 1
C132 C 0.2931(10) 1.0488(9) 0.3785(6) 0.089(12) Uiso 0.50 1 d PG E 1
H13G H 0.2500 1.0226 0.3555 0.133 Uiso 0.50 1 calc PRD E 1
H13H H 0.3336 1.0678 0.3537 0.133 Uiso 0.50 1 calc PR E 1
H13I H 0.2688 1.0823 0.3980 0.133 Uiso 0.50 1 calc PRD E 1
C629 C 0.3185(5) 1.0014(7) 0.4162(9) 0.108(17) Uiso 0.50 1 d PD E 2
C630 C 0.2356(5) 0.9693(7) 0.3962(9) 0.130 Uiso 0.50 1 d PR E 2
H63G H 0.1931 0.9926 0.4108 0.216 Uiso 0.50 1 calc PR E 2
H63H H 0.2302 0.9260 0.4103 0.216 Uiso 0.50 1 calc PR E 2
H63I H 0.2295 0.9682 0.3546 0.216 Uiso 0.50 1 calc PR E 2
C631 C 0.3279(5) 1.0030(7) 0.4800(9) 0.130 Uiso 0.50 1 d PR E 2
H63D H 0.2854 1.0263 0.4946 0.216 Uiso 0.50 1 calc PR E 2
H63E H 0.3820 1.0239 0.4930 0.216 Uiso 0.50 1 calc PR E 2
H63F H 0.3225 0.9597 0.4940 0.216 Uiso 0.50 1 calc PR E 2
C632 C 0.3268(5) 1.0677(7) 0.3947(9) 0.112(16) Uiso 0.50 1 d PR E 2
H63J H 0.2842 1.0910 0.4092 0.168 Uiso 0.50 1 calc PR E 2
H63K H 0.3206 1.0666 0.3530 0.168 Uiso 0.50 1 calc PR E 2
H63L H 0.3809 1.0887 0.4077 0.168 Uiso 0.50 1 calc PR E 2
C133 C 0.4173(6) 0.9001(11) 0.2453(3) 0.129(10) Uiso 0.50 1 d PGD E 1
C134 C 0.3300(7) 0.8902(14) 0.2208(8) 0.155 Uiso 0.50 1 d PG E 1
H13J H 0.2998 0.9239 0.2345 0.193 Uiso 0.50 1 calc PRD E 1
H13K H 0.3048 0.8492 0.2327 0.193 Uiso 0.50 1 calc PR E 1
H13L H 0.3284 0.8909 0.1792 0.193 Uiso 0.50 1 calc PR E 1
C135 C 0.4635(12) 0.8485(14) 0.2243(5) 0.155 Uiso 0.50 1 d PG E 1
H13M H 0.5205 0.8550 0.2403 0.193 Uiso 0.50 1 calc PRD E 1
H13N H 0.4619 0.8492 0.1827 0.193 Uiso 0.50 1 calc PR E 1
H13O H 0.4383 0.8075 0.2362 0.193 Uiso 0.50 1 calc PRD E 1
C136 C 0.4559(13) 0.9629(13) 0.2270(9) 0.17(3) Uiso 0.50 1 d PG E 1
H13P H 0.5129 0.9694 0.2430 0.251 Uiso 0.50 1 calc PR E 1
H13Q H 0.4257 0.9966 0.2407 0.251 Uiso 0.50 1 calc PRD E 1
H13R H 0.4543 0.9636 0.1854 0.251 Uiso 0.50 1 calc PR E 1
C633 C 0.3996(8) 0.9047(10) 0.2443(3) 0.129(10) Uiso 0.50 1 d PGD E 2
C634 C 0.3402(12) 0.9469(11) 0.2179(11) 0.057(7) Uiso 0.50 1 d PG E 2
H63M H 0.3573 0.9907 0.2301 0.085 Uiso 0.50 1 calc PR E 2
H63N H 0.2854 0.9341 0.2301 0.085 Uiso 0.50 1 calc PR E 2
H63O H 0.3390 0.9434 0.1764 0.085 Uiso 0.50 1 calc PR E 2
C635 C 0.3731(16) 0.8375(9) 0.2261(13) 0.078(10) Uiso 0.50 1 d PG E 2
H63P H 0.4119 0.8099 0.2433 0.117 Uiso 0.50 1 calc PR E 2
H63Q H 0.3715 0.8337 0.1845 0.117 Uiso 0.50 1 calc PR E 2
H63R H 0.3184 0.8249 0.2384 0.117 Uiso 0.50 1 calc PR E 2
C636 C 0.4833(9) 0.9239(14) 0.2254(13) 0.079(10) Uiso 0.50 1 d PG E 2
H63S H 0.5007 0.9678 0.2374 0.118 Uiso 0.50 1 calc PR E 2
H63T H 0.4818 0.9202 0.1839 0.118 Uiso 0.50 1 calc PR E 2
H63U H 0.5222 0.8963 0.2427 0.118 Uiso 0.50 1 calc PR E 2
C137 C 1.0283(8) 0.9332(6) 0.5817(6) 0.047(3) Uani 1 1 d . . .
C138 C 1.1044(11) 0.9716(7) 0.5617(6) 0.065(4) Uani 1 1 d . . .
H13S H 1.1300 0.9997 0.5927 0.097 Uiso 1 1 calc R . .
H13T H 1.0884 0.9969 0.5290 0.097 Uiso 1 1 calc R . .
H13U H 1.1434 0.9428 0.5507 0.097 Uiso 1 1 calc R . .
C139 C 1.0551(9) 0.8922(8) 0.6323(7) 0.066(4) Uani 1 1 d . . .
H13V H 1.0816 0.9196 0.6635 0.099 Uiso 1 1 calc R . .
H13W H 1.0938 0.8637 0.6200 0.099 Uiso 1 1 calc R . .
H13X H 1.0070 0.8673 0.6454 0.099 Uiso 1 1 calc R . .
C140 C 0.9709(12) 0.9784(8) 0.6022(7) 0.082(6) Uani 1 1 d . . .
H14A H 0.9996 1.0058 0.6327 0.124 Uiso 1 1 calc R . .
H14B H 0.9232 0.9542 0.6166 0.124 Uiso 1 1 calc R . .
H14C H 0.9528 1.0044 0.5705 0.124 Uiso 1 1 calc R . .
C141 C 1.0369(9) 0.7963(7) 0.4061(6) 0.044(6) Uiso 0.50 1 d PGD F 1
C142 C 0.9923(14) 0.7361(8) 0.3812(10) 0.045(6) Uiso 0.50 1 d PG F 1
H14D H 0.9371 0.7438 0.3663 0.067 Uiso 0.50 1 calc PR F 1
H14E H 0.9887 0.7041 0.4107 0.067 Uiso 0.50 1 calc PR F 1
H14F H 1.0222 0.7210 0.3502 0.067 Uiso 0.50 1 calc PR F 1
C143 C 1.1214(11) 0.7845(12) 0.4289(11) 0.061(8) Uiso 0.50 1 d PG F 1
H14G H 1.1178 0.7525 0.4584 0.092 Uiso 0.50 1 calc PR F 1
H14H H 1.1505 0.8239 0.4452 0.092 Uiso 0.50 1 calc PR F 1
H14I H 1.1513 0.7694 0.3980 0.092 Uiso 0.50 1 calc PR F 1
C144 C 1.0425(15) 0.8453(9) 0.3609(9) 0.054(7) Uiso 0.50 1 d PG F 1
H14J H 0.9872 0.8530 0.3460 0.082 Uiso 0.50 1 calc PR F 1
H14K H 1.0723 0.8302 0.3299 0.082 Uiso 0.50 1 calc PR F 1
H14L H 1.0716 0.8847 0.3772 0.082 Uiso 0.50 1 calc PR F 1
C641 C 1.0243(11) 0.8141(8) 0.3895(7) 0.045(6) Uiso 0.50 1 d PGD F 2
C642 C 1.1121(12) 0.8416(13) 0.3919(14) 0.079(10) Uiso 0.50 1 d PG F 2
H64D H 1.1150 0.8878 0.3948 0.119 Uiso 0.50 1 calc PR F 2
H64E H 1.1364 0.8295 0.3573 0.119 Uiso 0.50 1 calc PR F 2
H64F H 1.1423 0.8256 0.4252 0.119 Uiso 0.50 1 calc PR F 2
C643 C 0.9781(17) 0.8386(13) 0.3385(11) 0.080(10) Uiso 0.50 1 d PG F 2
H64G H 0.9810 0.8848 0.3413 0.120 Uiso 0.50 1 calc PR F 2
H64H H 0.9207 0.8207 0.3369 0.120 Uiso 0.50 1 calc PR F 2
H64I H 1.0024 0.8264 0.3039 0.120 Uiso 0.50 1 calc PR F 2
C644 C 1.0199(17) 0.7434(8) 0.3851(13) 0.059(8) Uiso 0.50 1 d PG F 2
H64J H 1.0500 0.7274 0.4184 0.088 Uiso 0.50 1 calc PR F 2
H64K H 1.0442 0.7312 0.3505 0.088 Uiso 0.50 1 calc PR F 2
H64L H 0.9625 0.7254 0.3835 0.088 Uiso 0.50 1 calc PR F 2
C145 C 0.8813(10) 0.5888(9) 0.7927(6) 0.051(8) Uiso 0.50 1 d PGD G 1
C146 C 0.915(2) 0.6552(11) 0.7807(15) 0.101(14) Uiso 0.50 1 d PG G 1
H14M H 0.9556 0.6708 0.8113 0.151 Uiso 0.50 1 calc PR G 1
H14N H 0.8698 0.6824 0.7785 0.151 Uiso 0.50 1 calc PR G 1
H14O H 0.9399 0.6560 0.7445 0.151 Uiso 0.50 1 calc PR G 1
C147 C 0.9509(17) 0.5501(16) 0.8074(16) 0.124(18) Uiso 0.50 1 d PG G 1
H14P H 0.9880 0.5717 0.8376 0.186 Uiso 0.50 1 calc PR G 1
H14Q H 0.9809 0.5448 0.7736 0.186 Uiso 0.50 1 calc PR G 1
H14R H 0.9294 0.5085 0.8204 0.186 Uiso 0.50 1 calc PR G 1
C148 C 0.8285(18) 0.5892(16) 0.8418(12) 0.088(11) Uiso 0.50 1 d PG G 1
H14S H 0.8620 0.6054 0.8760 0.132 Uiso 0.50 1 calc PR G 1
H14T H 0.8043 0.5461 0.8482 0.132 Uiso 0.50 1 calc PR G 1
H14U H 0.7848 0.6164 0.8331 0.132 Uiso 0.50 1 calc PR G 1
C645 C 0.8720(7) 0.5825(6) 0.7993(4) 0.027(5) Uiso 0.50 1 d PGD G 2
C646 C 0.9567(9) 0.6064(9) 0.7851(9) 0.047(6) Uiso 0.50 1 d PG G 2
H64M H 0.9537 0.6409 0.7580 0.071 Uiso 0.50 1 calc PR G 2
H64N H 0.9824 0.5720 0.7681 0.071 Uiso 0.50 1 calc PR G 2
H64O H 0.9894 0.6220 0.8198 0.071 Uiso 0.50 1 calc PR G 2
C647 C 0.8767(12) 0.5297(7) 0.8408(7) 0.033(5) Uiso 0.50 1 d PG G 2
H64P H 0.8213 0.5141 0.8502 0.050 Uiso 0.50 1 calc PR G 2
H64Q H 0.9094 0.5453 0.8756 0.050 Uiso 0.50 1 calc PR G 2
H64R H 0.9024 0.4953 0.8239 0.050 Uiso 0.50 1 calc PR G 2
C648 C 0.8327(12) 0.6352(8) 0.8253(9) 0.049(6) Uiso 0.50 1 d PG G 2
H64S H 0.8296 0.6696 0.7982 0.073 Uiso 0.50 1 calc PR G 2
H64T H 0.8654 0.6508 0.8601 0.073 Uiso 0.50 1 calc PR G 2
H64U H 0.7773 0.6196 0.8347 0.073 Uiso 0.50 1 calc PR G 2
C149 C 0.8263(8) 0.4291(6) 0.6324(6) 0.045(3) Uani 1 1 d . G .
C150 C 0.7858(11) 0.4168(8) 0.5750(8) 0.076(5) Uani 1 1 d . . .
H15A H 0.7947 0.4547 0.5521 0.114 Uiso 1 1 calc R G .
H15B H 0.7270 0.4059 0.5776 0.114 Uiso 1 1 calc R . .
H15C H 0.8089 0.3816 0.5571 0.114 Uiso 1 1 calc R . .
C151 C 0.9182(9) 0.4415(10) 0.6232(10) 0.091(7) Uani 1 1 d . . .
H15D H 0.9495 0.4509 0.6599 0.136 Uiso 1 1 calc R G .
H15E H 0.9270 0.4775 0.5981 0.136 Uiso 1 1 calc R . .
H15F H 0.9364 0.4039 0.6058 0.136 Uiso 1 1 calc R . .
C152 C 0.8135(14) 0.3712(7) 0.6669(8) 0.083(6) Uani 1 1 d . . .
H15G H 0.8402 0.3793 0.7052 0.124 Uiso 1 1 calc R G .
H15H H 0.8371 0.3364 0.6488 0.124 Uiso 1 1 calc R . .
H15I H 0.7547 0.3598 0.6693 0.124 Uiso 1 1 calc R . .
C153 C 0.3897(6) 0.6580(5) 0.7295(4) 0.0232(19) Uani 1 1 d . . .
H15J H 0.3346 0.6564 0.7438 0.028 Uiso 1 1 calc R . .
H15K H 0.3979 0.6961 0.7060 0.028 Uiso 1 1 calc R . .
C154 C 0.4095(6) 0.5460(5) 0.7304(4) 0.025(2) Uani 1 1 d . . .
H15L H 0.3655 0.5399 0.7567 0.030 Uiso 1 1 calc R . .
H15M H 0.4060 0.5077 0.7058 0.030 Uiso 1 1 calc R . .
C155 C 0.5554(6) 0.5516(5) 0.7248(4) 0.0235(19) Uani 1 1 d . . .
H15N H 0.5595 0.5075 0.7125 0.028 Uiso 1 1 calc R . .
H15O H 0.6082 0.5680 0.7453 0.028 Uiso 1 1 calc R . .
Cl1 Cl 0.3268(4) 0.6379(4) 0.9044(3) 0.0560(17) Uani 0.50 1 d PD . .
Cl2 Cl 0.4264(6) 0.6029(4) 1.0029(3) 0.075(2) Uani 0.50 1 d PD . .
C160 C 0.3923(8) 0.6510(5) 0.9576(4) 0.090(12) Uiso 0.50 1 d PD . .
H16A H 0.3708 0.6838 0.9806 0.108 Uiso 0.50 1 calc PR . .
H16B H 0.4417 0.6721 0.9416 0.108 Uiso 0.50 1 calc PR . .
N11 N 0.2423(8) 0.2590(5) 0.6771(4) 0.090(10) Uiso 0.50 1 d PR . .
C156 C 0.3099(8) 0.2720(5) 0.6715(4) 0.049(6) Uiso 0.50 1 d PR . .
C157 C 0.4058(8) 0.2917(5) 0.6723(4) 0.043(5) Uiso 0.50 1 d PR . .
H15P H 0.4191 0.3337 0.6899 0.064 Uiso 0.50 1 calc PR . .
H15Q H 0.4222 0.2924 0.6332 0.064 Uiso 0.50 1 calc PR . .
H15R H 0.4351 0.2609 0.6942 0.064 Uiso 0.50 1 calc PR . .
N12 N 0.4180(19) 0.2225(14) 0.8189(13) 0.074(8) Uiso 0.50 1 d P . .
C158 C 0.3876(18) 0.2002(14) 0.8563(13) 0.055(7) Uiso 0.50 1 d P . .
C159 C 0.3639(16) 0.1751(12) 0.9093(11) 0.044(6) Uiso 0.50 1 d P . .
H15S H 0.3751 0.1308 0.9115 0.067 Uiso 0.50 1 calc PR . .
H15T H 0.3052 0.1777 0.9118 0.067 Uiso 0.50 1 calc PR . .
H15U H 0.3950 0.1995 0.9407 0.067 Uiso 0.50 1 calc PR . .
O5 O 0.6189(9) 0.7501(7) 0.7207(6) 0.102(5) Uani 1 1 d . . .
O6 O 0.1010(11) 0.4738(8) 0.8726(8) 0.046(4) Uiso 0.50 1 d P . .
O7 O 0.8182(14) 0.8094(11) 0.6960(10) 0.063(5) Uiso 0.50 1 d P . .
O8 O 0.9187(14) 0.8041(11) 0.8709(10) 0.068(6) Uiso 0.50 1 d P . .
O9 O 0.8022(13) 0.9233(10) 0.7682(9) 0.062(5) Uiso 0.50 1 d P . .
O10 O 0.5000 0.5000 0.5000 0.053(6) Uiso 0.50 2 d SP . .
O11 O 0.1681(13) 0.5171(10) 0.7667(9) 0.064(5) Uiso 0.50 1 d P . .
O12 O 0.3416(19) 0.0055(15) 0.8644(14) 0.103(9) Uiso 0.50 1 d P . .
O13 O 0.162(2) 0.1216(18) 0.8229(17) 0.130(12) Uiso 0.50 1 d P . .
O14 O 0.8577(14) 0.8348(11) 0.7064(10) 0.065(6) Uiso 0.50 1 d P . .
O15 O 0.684(3) 0.884(2) 0.760(2) 0.076(13) Uiso 0.25 1 d P . .
O16 O 0.959(2) 0.8608(18) 0.8792(17) 0.052(9) Uiso 0.25 1 d P . .
O17 O 0.5281(15) 0.4906(11) 0.5469(10) 0.073(6) Uiso 0.50 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'
Cl Cl 0.1484 0.1585 '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_3
O1 Sn1 O2 178.8(3) .
O1 Sn1 N4 90.4(3) .
O2 Sn1 N4 88.5(3) .
O1 Sn1 N2 90.7(3) .
O2 Sn1 N2 90.3(3) .
N4 Sn1 N2 178.5(3) .
O1 Sn1 N1 90.2(3) .
O2 Sn1 N1 90.4(3) .
N4 Sn1 N1 90.5(3) .
N2 Sn1 N1 90.4(3) .
O1 Sn1 N3 90.4(4) .
O2 Sn1 N3 89.0(4) .
N4 Sn1 N3 89.9(3) .
N2 Sn1 N3 89.2(3) .
N1 Sn1 N3 179.3(4) .
O4 Sn2 O3 178.8(4) .
O4 Sn2 N6 88.9(4) .
O3 Sn2 N6 91.1(4) .
O4 Sn2 N8 91.6(4) .
O3 Sn2 N8 88.4(4) .
N6 Sn2 N8 179.4(4) .
O4 Sn2 N5 92.0(3) .
O3 Sn2 N5 86.8(3) .
N6 Sn2 N5 90.7(3) .
N8 Sn2 N5 89.6(3) .
O4 Sn2 N7 87.7(4) .
O3 Sn2 N7 93.5(4) .
N6 Sn2 N7 89.5(4) .
N8 Sn2 N7 90.3(4) .
N5 Sn2 N7 179.7(4) .
Sn1 O1 H1O 109.4 .
Sn1 O2 H2O 109.1 .
Sn2 O3 H3O 109.2 .
Sn2 O4 H4O 109.4 .
C4 N1 C1 109.1(7) .
C4 N1 Sn1 122.8(6) .
C1 N1 Sn1 126.2(5) .
C9 N2 C6 110.1(8) .
C9 N2 Sn1 124.9(7) .
C6 N2 Sn1 124.7(6) .
C11 N3 C14 111.9(9) .
C11 N3 Sn1 124.3(7) .
C14 N3 Sn1 123.9(7) .
C16 N4 C19 109.7(8) .
C16 N4 Sn1 125.9(7) .
C19 N4 Sn1 124.4(6) .
C80 N5 C77 109.3(7) .
C80 N5 Sn2 123.1(6) .
C77 N5 Sn2 126.3(6) .
C85 N6 C82 107.6(10) .
C85 N6 Sn2 125.8(7) .
C82 N6 Sn2 125.1(7) .
C87 N7 C90 109.9(11) .
C87 N7 Sn2 126.6(8) .
C90 N7 Sn2 123.4(11) .
C92 N8 C95 108.5(10) .
C92 N8 Sn2 126.8(9) .
C95 N8 Sn2 124.6(6) .
C3 N9 C154 108.9(8) .
C3 N9 C155 110.7(7) .
C154 N9 C155 109.8(7) .
C79 N10 C154 107.0(8) .
C79 N10 C153 110.9(7) .
C154 N10 C153 111.4(7) .
N1 C1 C2 108.1(7) .
N1 C1 C20 122.8(8) .
C2 C1 C20 128.9(8) .
C3 C2 C1 107.0(8) .
C3 C2 C153 120.5(8) .
C1 C2 C153 132.4(8) .
C2 C3 N9 125.1(8) .
C2 C3 C4 108.5(8) .
N9 C3 C4 126.2(8) .
N1 C4 C5 126.4(8) .
N1 C4 C3 107.1(8) .
C5 C4 C3 126.3(8) .
C6 C5 C4 126.4(8) .
C6 C5 C21 117.0(8) .
C4 C5 C21 116.6(8) .
N2 C6 C5 125.7(8) .
N2 C6 C7 107.7(8) .
C5 C6 C7 126.6(8) .
C8 C7 C6 107.4(9) .
C8 C7 H7 126.3 .
C6 C7 H7 126.3 .
C7 C8 C9 108.0(9) .
C7 C8 H8 126.0 .
C9 C8 H8 126.0 .
N2 C9 C10 127.6(10) .
N2 C9 C8 106.8(9) .
C10 C9 C8 125.6(9) .
C11 C10 C9 125.0(10) .
C11 C10 C27 119.3(9) .
C9 C10 C27 115.6(10) .
N3 C11 C10 128.9(10) .
N3 C11 C12 106.0(10) .
C10 C11 C12 125.1(11) .
C13 C12 C11 108.2(11) .
C13 C12 H12 125.9 .
C11 C12 H12 125.9 .
C12 C13 C14 109.3(11) .
C12 C13 H13 125.3 .
C14 C13 H13 125.3 .
N3 C14 C15 128.0(10) .
N3 C14 C13 104.6(11) .
C15 C14 C13 127.4(11) .
C16 C15 C14 124.7(10) .
C16 C15 C33 118.1(11) .
C14 C15 C33 117.2(10) .
N4 C16 C15 127.7(10) .
N4 C16 C17 106.9(9) .
C15 C16 C17 125.4(10) .
C18 C17 C16 107.5(10) .
C18 C17 H17 126.3 .
C16 C17 H17 126.3 .
C17 C18 C19 108.5(10) .
C17 C18 H18 125.8 .
C19 C18 H18 125.8 .
N4 C19 C20 127.1(9) .
N4 C19 C18 107.3(9) .
C20 C19 C18 125.6(9) .
C19 C20 C1 128.3(9) .
C19 C20 C39 114.8(8) .
C1 C20 C39 116.9(8) .
C22 C21 C26 120.9(9) .
C22 C21 C5 122.3(9) .
C26 C21 C5 116.8(8) .
C21 C22 C23 119.6(10) .
C21 C22 H22 120.2 .
C23 C22 H22 120.2 .
C24 C23 C22 118.1(10) .
C24 C23 C45 120.4(9) .
C22 C23 C45 121.5(10) .
C23 C24 C25 123.6(9) .
C23 C24 H24 118.2 .
C25 C24 H24 118.2 .
C26 C25 C24 117.9(10) .
C26 C25 C49 122.9(11) .
C24 C25 C49 119.1(10) .
C25 C26 C21 119.9(10) .
C25 C26 H26 120.1 .
C21 C26 H26 120.1 .
C28 C27 C32 118.5(10) .
C28 C27 C10 119.6(10) .
C32 C27 C10 121.8(11) .
C27 C28 C29 121.3(11) .
C27 C28 H28 119.4 .
C29 C28 H28 119.4 .
C30 C29 C28 117.1(12) .
C30 C29 C53 117.7(12) .
C28 C29 C53 125.2(13) .
C30 C29 C553 122.0(12) .
C28 C29 C553 120.9(12) .
C53 C29 C553 5.0(13) .
C29 C30 C31 125.0(11) .
C29 C30 H30 117.5 .
C31 C30 H30 117.5 .
C32 C31 C30 114.6(11) .
C32 C31 C57 126.5(12) .
C30 C31 C57 118.5(11) .
C32 C31 C557 115.0(14) .
C30 C31 C557 129.2(12) .
C57 C31 C557 20.3(10) .
C31 C32 C27 123.3(12) .
C31 C32 H32 118.4 .
C27 C32 H32 118.4 .
C34 C33 C38 116.8(14) .
C34 C33 C15 121.6(16) .
C38 C33 C15 121.6(14) .
C33 C34 C35 127.6(16) .
C33 C34 H34 116.2 .
C35 C34 H34 116.2 .
C36 C35 C34 110.8(11) .
C36 C35 C61 123.5(15) .
C34 C35 C61 125.2(14) .
C36 C35 C561 130.9(17) .
C34 C35 C561 116.7(17) .
C61 C35 C561 19.5(6) .
C37 C36 C35 126.1(12) .
C37 C36 H36 116.9 .
C35 C36 H36 116.9 .
C36 C37 C38 115.3(15) .
C36 C37 C65 121.1(12) .
C38 C37 C65 123.6(15) .
C33 C38 C37 122.9(16) .
C33 C38 H38 118.6 .
C37 C38 H38 118.6 .
C40 C39 C44 121.3(9) .
C40 C39 C20 120.5(8) .
C44 C39 C20 118.1(8) .
C41 C40 C39 120.7(9) .
C41 C40 H40 119.6 .
C39 C40 H40 119.6 .
C40 C41 C42 118.3(9) .
C40 C41 C69 123.7(9) .
C42 C41 C69 118.1(9) .
C40 C41 C569 117.9(14) .
C42 C41 C569 123.9(14) .
C69 C41 C569 6.0(13) .
C43 C42 C41 120.9(9) .
C43 C42 H42 119.6 .
C41 C42 H42 119.6 .
C42 C43 C44 120.1(9) .
C42 C43 C73 120.9(10) .
C44 C43 C73 118.6(11) .
C42 C43 C573 127.0(10) .
C44 C43 C573 112.4(10) .
C73 C43 C573 14.5(8) .
C39 C44 C43 118.8(9) .
C39 C44 H44 120.6 .
C43 C44 H44 120.6 .
C47 C45 C46 108.2(13) .
C47 C45 C23 109.3(11) .
C46 C45 C23 113.7(10) .
C47 C45 C48 108.5(11) .
C46 C45 C48 108.5(11) .
C23 C45 C48 108.6(10) .
C45 C46 H46A 109.5 .
C45 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C45 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C45 C47 H47A 109.5 .
C45 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C45 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C45 C48 H48A 109.5 .
C45 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C45 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C50 C49 C51 109.1(11) .
C50 C49 C25 108.6(11) .
C51 C49 C25 111.4(10) .
C50 C49 C52 110.8(11) .
C51 C49 C52 108.0(12) .
C25 C49 C52 108.8(10) .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C49 C51 H51A 109.5 .
C49 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
C49 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
C49 C52 H52A 109.5 .
C49 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C49 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
C29 C53 C54 109.4(15) .
C29 C53 C55 105.9(16) .
C54 C53 C55 109.5 .
C29 C53 C56 113.1(16) .
C54 C53 C56 109.5 .
C55 C53 C56 109.5 .
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 .
C53 C56 H56A 109.5 .
C53 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C53 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C556 C553 C554 109.5 .
C556 C553 C555 109.5 .
C554 C553 C555 109.5 .
C556 C553 C29 106.5(18) .
C554 C553 C29 111.8(17) .
C555 C553 C29 110.0(18) .
C553 C554 H55D 109.5 .
C553 C554 H55E 109.5 .
H55D C554 H55E 109.5 .
C553 C554 H55F 109.5 .
H55D C554 H55F 109.5 .
H55E C554 H55F 109.5 .
C553 C555 H55G 109.5 .
C553 C555 H55H 109.5 .
H55G C555 H55H 109.5 .
C553 C555 H55I 109.5 .
H55G C555 H55I 109.5 .
H55H C555 H55I 109.5 .
C553 C556 H55J 109.5 .
C553 C556 H55K 109.5 .
H55J C556 H55K 109.5 .
C553 C556 H55L 109.5 .
H55J C556 H55L 109.5 .
H55K C556 H55L 109.5 .
C31 C57 C59 109.8(13) .
C31 C57 C60 108.6(12) .
C59 C57 C60 109.5 .
C31 C57 C58 110.1(12) .
C59 C57 C58 109.5 .
C60 C57 C58 109.5 .
C57 C58 H58A 109.5 .
C57 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C57 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
C57 C59 H59A 109.5 .
C57 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C57 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C57 C60 H60A 109.5 .
C57 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C57 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
C560 C557 C558 109.5 .
C560 C557 C559 109.5 .
C558 C557 C559 109.5 .
C560 C557 C31 120(2) .
C558 C557 C31 104(2) .
C559 C557 C31 104(2) .
C557 C558 H55M 109.5 .
C557 C558 H55N 109.5 .
H55M C558 H55N 109.5 .
C557 C558 H55O 109.5 .
H55M C558 H55O 109.5 .
H55N C558 H55O 109.5 .
C557 C559 H55P 109.5 .
C557 C559 H55Q 109.5 .
H55P C559 H55Q 109.5 .
C557 C559 H55R 109.5 .
H55P C559 H55R 109.5 .
H55Q C559 H55R 109.5 .
C557 C560 H56D 109.5 .
C557 C560 H56E 109.5 .
H56D C560 H56E 109.5 .
C557 C560 H56F 109.5 .
H56D C560 H56F 109.5 .
H56E C560 H56F 109.5 .
C35 C61 C63 110.6(15) .
C35 C61 C62 109.7(15) .
C63 C61 C62 109.5 .
C35 C61 C64 108.1(14) .
C63 C61 C64 109.5 .
C62 C61 C64 109.5 .
C61 C62 H62A 109.5 .
C61 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C61 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C61 C63 H63A 109.5 .
C61 C63 H63B 109.5 .
H63A C63 H63B 109.5 .
C61 C63 H63C 109.5 .
H63A C63 H63C 109.5 .
H63B C63 H63C 109.5 .
C61 C64 H64A 109.5 .
C61 C64 H64B 109.5 .
H64A C64 H64B 109.5 .
C61 C64 H64C 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
C563 C561 C562 109.5 .
C563 C561 C564 109.5 .
C562 C561 C564 109.5 .
C563 C561 C35 106(2) .
C562 C561 C35 106(2) .
C564 C561 C35 116.2(17) .
C561 C562 H56G 109.5 .
C561 C562 H56H 109.5 .
H56G C562 H56H 109.5 .
C561 C562 H56I 109.5 .
H56G C562 H56I 109.5 .
H56H C562 H56I 109.5 .
C561 C563 H56J 109.5 .
C561 C563 H56K 109.5 .
H56J C563 H56K 109.5 .
C561 C563 H56L 109.5 .
H56J C563 H56L 109.5 .
H56K C563 H56L 109.5 .
C561 C564 H56M 109.5 .
C561 C564 H56N 109.5 .
H56M C564 H56N 109.5 .
C561 C564 H56O 109.5 .
H56M C564 H56O 109.5 .
H56N C564 H56O 109.5 .
C66 C65 C37 111.8(16) .
C66 C65 C68 110.0(15) .
C37 C65 C68 113.2(12) .
C66 C65 C67 107.5(13) .
C37 C65 C67 108.1(13) .
C68 C65 C67 105.9(13) .
C65 C66 H66A 109.5 .
C65 C66 H66B 109.5 .
H66A C66 H66B 109.5 .
C65 C66 H66C 109.5 .
H66A C66 H66C 109.5 .
H66B C66 H66C 109.5 .
C65 C67 H67A 109.5 .
C65 C67 H67B 109.5 .
H67A C67 H67B 109.5 .
C65 C67 H67C 109.5 .
H67A C67 H67C 109.5 .
H67B C67 H67C 109.5 .
C65 C68 H68A 109.5 .
C65 C68 H68B 109.5 .
H68A C68 H68B 109.5 .
C65 C68 H68C 109.5 .
H68A C68 H68C 109.5 .
H68B C68 H68C 109.5 .
C70 C69 C71 109.5 .
C70 C69 C72 109.5 .
C71 C69 C72 109.5 .
C70 C69 C41 110.0(9) .
C71 C69 C41 107.4(9) .
C72 C69 C41 110.9(9) .
C69 C70 H70A 109.5 .
C69 C70 H70B 109.5 .
H70A C70 H70B 109.5 .
C69 C70 H70C 109.5 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
C69 C71 H71A 109.5 .
C69 C71 H71B 109.5 .
H71A C71 H71B 109.5 .
C69 C71 H71C 109.5 .
H71A C71 H71C 109.5 .
H71B C71 H71C 109.5 .
C69 C72 H72A 109.5 .
C69 C72 H72B 109.5 .
H72A C72 H72B 109.5 .
C69 C72 H72C 109.5 .
H72A C72 H72C 109.5 .
H72B C72 H72C 109.5 .
C572 C569 C570 109.5 .
C572 C569 C571 109.5 .
C570 C569 C571 109.5 .
C572 C569 C41 107(2) .
C570 C569 C41 108(3) .
C571 C569 C41 113(3) .
C569 C570 H57A 109.5 .
C569 C570 H57B 109.5 .
H57A C570 H57B 109.5 .
C569 C570 H57C 109.5 .
H57A C570 H57C 109.5 .
H57B C570 H57C 109.5 .
C569 C571 H57D 109.5 .
C569 C571 H57E 109.5 .
H57D C571 H57E 109.5 .
C569 C571 H57F 109.5 .
H57D C571 H57F 109.5 .
H57E C571 H57F 109.5 .
C569 C572 H57G 109.5 .
C569 C572 H57H 109.5 .
H57G C572 H57H 109.5 .
C569 C572 H57I 109.5 .
H57G C572 H57I 109.5 .
H57H C572 H57I 109.5 .
C74 C73 C76 109.5 .
C74 C73 C75 109.5 .
C76 C73 C75 109.5 .
C74 C73 C43 110.7(13) .
C76 C73 C43 113.4(14) .
C75 C73 C43 104.2(14) .
C73 C74 H74A 109.5 .
C73 C74 H74B 109.5 .
H74A C74 H74B 109.5 .
C73 C74 H74C 109.5 .
H74A C74 H74C 109.5 .
H74B C74 H74C 109.5 .
C73 C75 H75A 109.5 .
C73 C75 H75B 109.5 .
H75A C75 H75B 109.5 .
C73 C75 H75C 109.5 .
H75A C75 H75C 109.5 .
H75B C75 H75C 109.5 .
C73 C76 H76A 109.5 .
C73 C76 H76B 109.5 .
H76A C76 H76B 109.5 .
C73 C76 H76C 109.5 .
H76A C76 H76C 109.5 .
H76B C76 H76C 109.5 .
C576 C573 C575 109.5 .
C576 C573 C574 109.5 .
C575 C573 C574 109.5 .
C576 C573 C43 108.3(11) .
C575 C573 C43 111.2(11) .
C574 C573 C43 108.9(11) .
C573 C574 H57J 109.5 .
C573 C574 H57K 109.5 .
H57J C574 H57K 109.5 .
C573 C574 H57L 109.5 .
H57J C574 H57L 109.5 .
H57K C574 H57L 109.5 .
C573 C575 H57M 109.5 .
C573 C575 H57N 109.5 .
H57M C575 H57N 109.5 .
C573 C575 H57O 109.5 .
H57M C575 H57O 109.5 .
H57N C575 H57O 109.5 .
C573 C576 H57P 109.5 .
C573 C576 H57Q 109.5 .
H57P C576 H57Q 109.5 .
C573 C576 H57R 109.5 .
H57P C576 H57R 109.5 .
H57Q C576 H57R 109.5 .
N5 C77 C96 124.0(9) .
N5 C77 C78 108.0(7) .
C96 C77 C78 127.9(9) .
C79 C78 C77 106.4(8) .
C79 C78 C155 120.3(8) .
C77 C78 C155 133.0(8) .
C78 C79 N10 125.5(9) .
C78 C79 C80 108.9(8) .
N10 C79 C80 125.4(8) .
N5 C80 C81 125.5(8) .
N5 C80 C79 106.7(8) .
C81 C80 C79 127.7(8) .
C80 C81 C82 126.3(9) .
C80 C81 C97 116.5(8) .
C82 C81 C97 116.9(8) .
N6 C82 C81 125.3(10) .
N6 C82 C83 108.0(9) .
C81 C82 C83 126.7(9) .
C84 C83 C82 106.0(10) .
C84 C83 H83 127.0 .
C82 C83 H83 127.0 .
C83 C84 C85 108.6(11) .
C83 C84 H84 125.7 .
C85 C84 H84 125.7 .
N6 C85 C84 109.7(9) .
N6 C85 C86 126.3(13) .
C84 C85 C86 123.9(13) .
C87 C86 C85 126.3(14) .
C87 C86 C103 117.5(10) .
C85 C86 C103 116.2(12) .
N7 C87 C86 124.9(12) .
N7 C87 C88 108.8(13) .
C86 C87 C88 126.3(15) .
C89 C88 C87 106.4(16) .
C89 C88 H88 126.8 .
C87 C88 H88 126.8 .
C88 C89 C90 109.9(13) .
C88 C89 H89 125.1 .
C90 C89 H89 125.1 .
C91 C90 N7 126.9(13) .
C91 C90 C89 128.1(12) .
N7 C90 C89 104.8(15) .
C90 C91 C92 127.8(11) .
C90 C91 C109 118.4(12) .
C92 C91 C109 113.8(13) .
N8 C92 C93 109.5(11) .
N8 C92 C91 124.6(12) .
C93 C92 C91 125.8(11) .
C94 C93 C92 107.1(11) .
C94 C93 H93 126.5 .
C92 C93 H93 126.5 .
C93 C94 C95 108.5(12) .
C93 C94 H94 125.8 .
C95 C94 H94 125.8 .
N8 C95 C96 127.7(9) .
N8 C95 C94 106.2(10) .
C96 C95 C94 126.1(11) .
C95 C96 C77 126.6(10) .
C95 C96 C115 112.1(8) .
C77 C96 C115 121.3(9) .
C102 C97 C98 120.0(8) .
C102 C97 C81 118.2(8) .
C98 C97 C81 121.7(8) .
C99 C98 C97 119.6(9) .
C99 C98 H98 120.2 .
C97 C98 H98 120.2 .
C100 C99 C98 118.8(10) .
C100 C99 C121 119.7(9) .
C98 C99 C121 121.5(10) .
C101 C100 C99 123.4(9) .
C101 C100 H100 118.3 .
C99 C100 H100 118.3 .
C100 C101 C102 117.5(9) .
C100 C101 C625 115.5(10) .
C102 C101 C625 126.5(10) .
C100 C101 C125 125.3(9) .
C102 C101 C125 116.8(9) .
C625 C101 C125 16.3(8) .
C97 C102 C101 120.5(9) .
C97 C102 H102 119.7 .
C101 C102 H102 119.7 .
C104 C103 C108 120.0 .
C104 C103 C86 114.9(7) .
C108 C103 C86 125.1(7) .
C105 C104 C103 120.0 .
C105 C104 H104 120.0 .
C103 C104 H104 120.0 .
C104 C105 C106 120.0 .
C104 C105 C629 122.9(10) .
C106 C105 C629 116.6(10) .
C104 C105 C129 118.5(6) .
C106 C105 C129 121.3(6) .
C629 C105 C129 11.53(19) .
C105 C106 C107 120.0 .
C105 C106 H106 120.0 .
C107 C106 H106 120.0 .
C108 C107 C106 120.0 .
C108 C107 C133 115.8(9) .
C106 C107 C133 124.1(9) .
C108 C107 C633 125.8(8) .
C106 C107 C633 113.9(8) .
C133 C107 C633 12.00(19) .
C107 C108 C103 120.0 .
C107 C108 H108 120.0 .
C103 C108 H108 120.0 .
C114 C109 C110 120.0(11) .
C114 C109 C91 120.0(12) .
C110 C109 C91 119.7(12) .
C109 C110 C111 121.9(12) .
C109 C110 H110 119.0 .
C111 C110 H110 119.0 .
C112 C111 C110 116.2(12) .
C112 C111 C137 124.1(12) .
C110 C111 C137 119.6(12) .
C113 C112 C111 122.7(12) .
C113 C112 H112 118.6 .
C111 C112 H112 118.6 .
C112 C113 C114 120.0(13) .
C112 C113 C141 118.4(12) .
C114 C113 C141 120.5(12) .
C112 C113 C641 120.9(12) .
C114 C113 C641 118.0(14) .
C141 C113 C641 21.2(6) .
C109 C114 C113 119.1(14) .
C109 C114 H114 120.5 .
C113 C114 H114 120.5 .
C116 C115 C120 119.2(10) .
C116 C115 C96 121.1(9) .
C120 C115 C96 117.8(10) .
C115 C116 C117 122.5(10) .
C115 C116 H116 118.7 .
C117 C116 H116 118.7 .
C118 C117 C116 115.8(8) .
C118 C117 C145 121.8(11) .
C116 C117 C145 120.4(11) .
C118 C117 C645 122.3(9) .
C116 C117 C645 121.8(10) .
C145 C117 C645 9.8(10) .
C119 C118 C117 123.5(10) .
C119 C118 H118 118.2 .
C117 C118 H118 118.2 .
C118 C119 C120 118.4(10) .
C118 C119 C149 119.3(10) .
C120 C119 C149 122.0(10) .
C115 C120 C119 120.5(10) .
C115 C120 H120 119.7 .
C119 C120 H120 119.7 .
C124 C121 C122 110.1(12) .
C124 C121 C123 108.1(10) .
C122 C121 C123 108.9(11) .
C124 C121 C99 108.2(9) .
C122 C121 C99 112.9(9) .
C123 C121 C99 108.4(10) .
C121 C122 H12A 109.5 .
C121 C122 H12B 109.5 .
H12A C122 H12B 109.5 .
C121 C122 H12C 109.5 .
H12A C122 H12C 109.5 .
H12B C122 H12C 109.5 .
C121 C123 H12D 109.5 .
C121 C123 H12E 109.5 .
H12D C123 H12E 109.5 .
C121 C123 H12F 109.5 .
H12D C123 H12F 109.5 .
H12E C123 H12F 109.5 .
C121 C124 H12G 109.5 .
C121 C124 H12H 109.5 .
H12G C124 H12H 109.5 .
C121 C124 H12I 109.5 .
H12G C124 H12I 109.5 .
H12H C124 H12I 109.5 .
C126 C125 C128 109.5 .
C126 C125 C127 109.5 .
C128 C125 C127 109.5 .
C126 C125 C101 111.0(11) .
C128 C125 C101 108.7(10) .
C127 C125 C101 108.8(11) .
C125 C126 H12J 109.5 .
C125 C126 H12K 109.5 .
H12J C126 H12K 109.5 .
C125 C126 H12L 109.5 .
H12J C126 H12L 109.5 .
H12K C126 H12L 109.5 .
C125 C127 H12M 109.5 .
C125 C127 H12N 109.5 .
H12M C127 H12N 109.5 .
C125 C127 H12O 109.5 .
H12M C127 H12O 109.5 .
H12N C127 H12O 109.5 .
C125 C128 H12P 109.5 .
C125 C128 H12Q 109.5 .
H12P C128 H12Q 109.5 .
C125 C128 H12R 109.5 .
H12P C128 H12R 109.5 .
H12Q C128 H12R 109.5 .
C626 C625 C627 109.5 .
C626 C625 C628 109.5 .
C627 C625 C628 109.5 .
C626 C625 C101 113.1(15) .
C627 C625 C101 107.0(15) .
C628 C625 C101 108.3(15) .
C625 C626 H62D 109.5 .
C625 C626 H62E 109.5 .
H62D C626 H62E 109.5 .
C625 C626 H62F 109.5 .
H62D C626 H62F 109.5 .
H62E C626 H62F 109.5 .
C625 C627 H62G 109.5 .
C625 C627 H62H 109.5 .
H62G C627 H62H 109.5 .
C625 C627 H62I 109.5 .
H62G C627 H62I 109.5 .
H62H C627 H62I 109.5 .
C625 C628 H62J 109.5 .
C625 C628 H62K 109.5 .
H62J C628 H62K 109.5 .
C625 C628 H62L 109.5 .
H62J C628 H62L 109.5 .
H62K C628 H62L 109.5 .
C130 C129 C131 109.5 .
C130 C129 C132 109.5 .
C131 C129 C132 109.5 .
C130 C129 C105 108.8(8) .
C131 C129 C105 108.9(10) .
C132 C129 C105 110.6(9) .
C129 C130 H13A 109.5 .
C129 C130 H13B 109.5 .
H13A C130 H13B 109.5 .
C129 C130 H13C 109.5 .
H13A C130 H13C 109.5 .
H13B C130 H13C 109.5 .
C129 C131 H13D 109.5 .
C129 C131 H13E 109.5 .
H13D C131 H13E 109.5 .
C129 C131 H13F 109.5 .
H13D C131 H13F 109.5 .
H13E C131 H13F 109.5 .
C129 C132 H13G 109.5 .
C129 C132 H13H 109.5 .
H13G C132 H13H 109.5 .
C129 C132 H13I 109.5 .
H13G C132 H13I 109.5 .
H13H C132 H13I 109.5 .
C105 C629 C632 116.8(9) .
C105 C629 C630 100.2(5) .
C632 C629 C630 109.5 .
C105 C629 C631 111.0(9) .
C632 C629 C631 109.5 .
C630 C629 C631 109.5 .
C629 C630 H63G 109.5 .
C629 C630 H63H 109.5 .
H63G C630 H63H 109.5 .
C629 C630 H63I 109.5 .
H63G C630 H63I 109.5 .
H63H C630 H63I 109.5 .
C629 C631 H63D 109.5 .
C629 C631 H63E 109.5 .
H63D C631 H63E 109.5 .
C629 C631 H63F 109.5 .
H63D C631 H63F 109.5 .
H63E C631 H63F 109.5 .
C629 C632 H63J 109.5 .
C629 C632 H63K 109.5 .
H63J C632 H63K 109.5 .
C629 C632 H63L 109.5 .
H63J C632 H63L 109.5 .
H63K C632 H63L 109.5 .
C135 C133 C136 109.5 .
C135 C133 C134 109.5 .
C136 C133 C134 109.5 .
C135 C133 C107 117.9(11) .
C136 C133 C107 105.2(10) .
C134 C133 C107 104.9(8) .
C133 C134 H13J 109.5 .
C133 C134 H13K 109.5 .
H13J C134 H13K 109.5 .
C133 C134 H13L 109.5 .
H13J C134 H13L 109.5 .
H13K C134 H13L 109.5 .
C133 C135 H13M 109.5 .
C133 C135 H13N 109.5 .
H13M C135 H13N 109.5 .
C133 C135 H13O 109.5 .
H13M C135 H13O 109.5 .
H13N C135 H13O 109.5 .
C133 C136 H13P 109.5 .
C133 C136 H13Q 109.5 .
H13P C136 H13Q 109.5 .
C133 C136 H13R 109.5 .
H13P C136 H13R 109.5 .
H13Q C136 H13R 109.5 .
C634 C633 C636 109.5 .
C634 C633 C635 109.5 .
C636 C633 C635 109.5 .
C634 C633 C107 116.2(13) .
C636 C633 C107 104.0(15) .
C635 C633 C107 108.0(17) .
C633 C634 H63M 109.5 .
C633 C634 H63N 109.5 .
H63M C634 H63N 109.5 .
C633 C634 H63O 109.5 .
H63M C634 H63O 109.5 .
H63N C634 H63O 109.5 .
C633 C635 H63P 109.5 .
C633 C635 H63Q 109.5 .
H63P C635 H63Q 109.5 .
C633 C635 H63R 109.5 .
H63P C635 H63R 109.5 .
H63Q C635 H63R 109.5 .
C633 C636 H63S 109.5 .
C633 C636 H63T 109.5 .
H63S C636 H63T 109.5 .
C633 C636 H63U 109.5 .
H63S C636 H63U 109.5 .
H63T C636 H63U 109.5 .
C111 C137 C140 110.8(12) .
C111 C137 C138 111.7(11) .
C140 C137 C138 108.9(13) .
C111 C137 C139 108.1(11) .
C140 C137 C139 108.5(12) .
C138 C137 C139 108.7(12) .
C137 C138 H13S 109.5 .
C137 C138 H13T 109.5 .
H13S C138 H13T 109.5 .
C137 C138 H13U 109.5 .
H13S C138 H13U 109.5 .
H13T C138 H13U 109.5 .
C137 C139 H13V 109.5 .
C137 C139 H13W 109.5 .
H13V C139 H13W 109.5 .
C137 C139 H13X 109.5 .
H13V C139 H13X 109.5 .
H13W C139 H13X 109.5 .
C137 C140 H14A 109.5 .
C137 C140 H14B 109.5 .
H14A C140 H14B 109.5 .
C137 C140 H14C 109.5 .
H14A C140 H14C 109.5 .
H14B C140 H14C 109.5 .
C143 C141 C142 109.5 .
C143 C141 C144 109.5 .
C142 C141 C144 109.5 .
C143 C141 C113 116.1(14) .
C142 C141 C113 110.7(13) .
C144 C141 C113 101.2(14) .
C141 C142 H14D 109.5 .
C141 C142 H14E 109.5 .
H14D C142 H14E 109.5 .
C141 C142 H14F 109.5 .
H14D C142 H14F 109.5 .
H14E C142 H14F 109.5 .
C141 C143 H14G 109.5 .
C141 C143 H14H 109.5 .
H14G C143 H14H 109.5 .
C141 C143 H14I 109.5 .
H14G C143 H14I 109.5 .
H14H C143 H14I 109.5 .
C141 C144 H14J 109.5 .
C141 C144 H14K 109.5 .
H14J C144 H14K 109.5 .
C141 C144 H14L 109.5 .
H14J C144 H14L 109.5 .
H14K C144 H14L 109.5 .
C643 C641 C644 109.5 .
C643 C641 C642 109.5 .
C644 C641 C642 109.5 .
C643 C641 C113 112.9(16) .
C644 C641 C113 104.2(15) .
C642 C641 C113 111.1(16) .
C641 C642 H64D 109.5 .
C641 C642 H64E 109.5 .
H64D C642 H64E 109.5 .
C641 C642 H64F 109.5 .
H64D C642 H64F 109.5 .
H64E C642 H64F 109.5 .
C641 C643 H64G 109.5 .
C641 C643 H64H 109.5 .
H64G C643 H64H 109.5 .
C641 C643 H64I 109.5 .
H64G C643 H64I 109.5 .
H64H C643 H64I 109.5 .
C641 C644 H64J 109.5 .
C641 C644 H64K 109.5 .
H64J C644 H64K 109.5 .
C641 C644 H64L 109.5 .
H64J C644 H64L 109.5 .
H64K C644 H64L 109.5 .
C117 C145 C147 112.5(19) .
C117 C145 C146 111.6(19) .
C147 C145 C146 109.5 .
C117 C145 C148 104.1(18) .
C147 C145 C148 109.5 .
C146 C145 C148 109.5 .
C145 C146 H14M 109.5 .
C145 C146 H14N 109.5 .
H14M C146 H14N 109.5 .
C145 C146 H14O 109.5 .
H14M C146 H14O 109.5 .
H14N C146 H14O 109.5 .
C145 C147 H14P 109.5 .
C145 C147 H14Q 109.5 .
H14P C147 H14Q 109.5 .
C145 C147 H14R 109.5 .
H14P C147 H14R 109.5 .
H14Q C147 H14R 109.5 .
C145 C148 H14S 109.5 .
C145 C148 H14T 109.5 .
H14S C148 H14T 109.5 .
C145 C148 H14U 109.5 .
H14S C148 H14U 109.5 .
H14T C148 H14U 109.5 .
C648 C645 C646 109.5 .
C648 C645 C647 109.5 .
C646 C645 C647 109.5 .
C648 C645 C117 109.7(11) .
C646 C645 C117 107.0(11) .
C647 C645 C117 111.6(11) .
C645 C646 H64M 109.5 .
C645 C646 H64N 109.5 .
H64M C646 H64N 109.5 .
C645 C646 H64O 109.5 .
H64M C646 H64O 109.5 .
H64N C646 H64O 109.5 .
C645 C647 H64P 109.5 .
C645 C647 H64Q 109.5 .
H64P C647 H64Q 109.5 .
C645 C647 H64R 109.5 .
H64P C647 H64R 109.5 .
H64Q C647 H64R 109.5 .
C645 C648 H64S 109.5 .
C645 C648 H64T 109.5 .
H64S C648 H64T 109.5 .
C645 C648 H64U 109.5 .
H64S C648 H64U 109.5 .
H64T C648 H64U 109.5 .
C150 C149 C152 109.3(13) .
C150 C149 C119 114.7(11) .
C152 C149 C119 110.1(12) .
C150 C149 C151 104.6(14) .
C152 C149 C151 108.5(15) .
C119 C149 C151 109.4(11) .
C149 C150 H15A 109.5 .
C149 C150 H15B 109.5 .
H15A C150 H15B 109.5 .
C149 C150 H15C 109.5 .
H15A C150 H15C 109.5 .
H15B C150 H15C 109.5 .
C149 C151 H15D 109.5 .
C149 C151 H15E 109.5 .
H15D C151 H15E 109.5 .
C149 C151 H15F 109.5 .
H15D C151 H15F 109.5 .
H15E C151 H15F 109.5 .
C149 C152 H15G 109.5 .
C149 C152 H15H 109.5 .
H15G C152 H15H 109.5 .
C149 C152 H15I 109.5 .
H15G C152 H15I 109.5 .
H15H C152 H15I 109.5 .
N10 C153 C2 109.5(7) .
N10 C153 H15J 109.8 .
C2 C153 H15J 109.8 .
N10 C153 H15K 109.8 .
C2 C153 H15K 109.8 .
H15J C153 H15K 108.2 .
N9 C154 N10 113.1(7) .
N9 C154 H15L 109.0 .
N10 C154 H15L 109.0 .
N9 C154 H15M 109.0 .
N10 C154 H15M 109.0 .
H15L C154 H15M 107.8 .
N9 C155 C78 110.3(7) .
N9 C155 H15N 109.6 .
C78 C155 H15N 109.6 .
N9 C155 H15O 109.6 .
C78 C155 H15O 109.6 .
H15N C155 H15O 108.1 .
Cl1 C160 Cl2 129.6(8) .
Cl1 C160 H16A 104.9 .
Cl2 C160 H16A 104.9 .
Cl1 C160 H16B 104.9 .
Cl2 C160 H16B 104.9 .
H16A C160 H16B 105.8 .
N11 C156 C157 172.6 .
C156 C157 H15P 109.5 .
C156 C157 H15Q 109.5 .
H15P C157 H15Q 109.5 .
C156 C157 H15R 109.5 .
H15P C157 H15R 109.5 .
H15Q C157 H15R 109.5 .
N12 C158 C159 169(3) .
C158 C159 H15S 109.5 .
C158 C159 H15T 109.5 .
H15S C159 H15T 109.5 .
C158 C159 H15U 109.5 .
H15S C159 H15U 109.5 .
H15T C159 H15U 109.5 .
O17 O10 O17 180.000(8) 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O1 2.022(8) .
Sn1 O2 2.048(8) .
Sn1 N4 2.089(8) .
Sn1 N2 2.111(9) .
Sn1 N1 2.116(7) .
Sn1 N3 2.123(8) .
Sn2 O4 2.014(9) .
Sn2 O3 2.045(10) .
Sn2 N6 2.073(10) .
Sn2 N8 2.091(10) .
Sn2 N5 2.107(8) .
Sn2 N7 2.133(11) .
O1 H1O 0.9800 .
O2 H2O 0.9801 .
O3 H3O 0.9800 .
O4 H4O 0.9800 .
N1 C4 1.358(11) .
N1 C1 1.386(11) .
N2 C9 1.364(13) .
N2 C6 1.367(12) .
N3 C11 1.344(15) .
N3 C14 1.373(14) .
N4 C16 1.368(13) .
N4 C19 1.378(12) .
N5 C80 1.370(11) .
N5 C77 1.376(12) .
N6 C85 1.360(16) .
N6 C82 1.370(12) .
N7 C87 1.35(2) .
N7 C90 1.386(16) .
N8 C92 1.348(13) .
N8 C95 1.364(15) .
N9 C3 1.414(12) .
N9 C154 1.455(12) .
N9 C155 1.489(12) .
N10 C79 1.429(12) .
N10 C154 1.471(13) .
N10 C153 1.479(12) .
C1 C2 1.417(12) .
C1 C20 1.421(12) .
C2 C3 1.365(13) .
C2 C153 1.552(13) .
C3 C4 1.433(12) .
C4 C5 1.412(13) .
C5 C6 1.408(12) .
C5 C21 1.502(12) .
C6 C7 1.438(13) .
C7 C8 1.359(13) .
C7 H7 0.9500 .
C8 C9 1.452(15) .
C8 H8 0.9500 .
C9 C10 1.391(14) .
C10 C11 1.391(16) .
C10 C27 1.481(15) .
C11 C12 1.460(15) .
C12 C13 1.313(19) .
C12 H12 0.9500 .
C13 C14 1.459(16) .
C13 H13 0.9500 .
C14 C15 1.426(17) .
C15 C16 1.385(16) .
C15 C33 1.486(17) .
C16 C17 1.460(16) .
C17 C18 1.350(16) .
C17 H17 0.9500 .
C18 C19 1.435(14) .
C18 H18 0.9500 .
C19 C20 1.402(13) .
C20 C39 1.510(12) .
C21 C22 1.382(14) .
C21 C26 1.416(13) .
C22 C23 1.410(13) .
C22 H22 0.9500 .
C23 C24 1.376(17) .
C23 C45 1.532(17) .
C24 C25 1.395(17) .
C24 H24 0.9500 .
C25 C26 1.382(14) .
C25 C49 1.544(15) .
C26 H26 0.9500 .
C27 C28 1.386(17) .
C27 C32 1.397(16) .
C28 C29 1.419(14) .
C28 H28 0.9500 .
C29 C30 1.340(17) .
C29 C53 1.44(2) .
C29 C553 1.63(3) .
C30 C31 1.44(2) .
C30 H30 0.9500 .
C31 C32 1.380(16) .
C31 C57 1.497(17) .
C31 C557 1.69(3) .
C32 H32 0.9500 .
C33 C34 1.34(2) .
C33 C38 1.37(2) .
C34 C35 1.42(2) .
C34 H34 0.9500 .
C35 C36 1.40(2) .
C35 C61 1.500(5) .
C35 C561 1.504(5) .
C36 C37 1.40(2) .
C36 H36 0.9500 .
C37 C38 1.402(17) .
C37 C65 1.53(2) .
C38 H38 0.9500 .
C39 C40 1.377(14) .
C39 C44 1.389(13) .
C40 C41 1.375(14) .
C40 H40 0.9500 .
C41 C42 1.420(14) .
C41 C69 1.550(14) .
C41 C569 1.58(3) .
C42 C43 1.372(15) .
C42 H42 0.9500 .
C43 C44 1.395(14) .
C43 C73 1.547(18) .
C43 C573 1.620(16) .
C44 H44 0.9500 .
C45 C47 1.516(19) .
C45 C46 1.525(19) .
C45 C48 1.538(17) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.528(18) .
C49 C51 1.54(2) .
C49 C52 1.551(18) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.4998 .
C53 C55 1.5001 .
C53 C56 1.5002 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C553 C556 1.4999 .
C553 C554 1.5000 .
C553 C555 1.5001 .
C554 H55D 0.9800 .
C554 H55E 0.9800 .
C554 H55F 0.9800 .
C555 H55G 0.9800 .
C555 H55H 0.9800 .
C555 H55I 0.9800 .
C556 H55J 0.9800 .
C556 H55K 0.9800 .
C556 H55L 0.9800 .
C57 C59 1.4998 .
C57 C60 1.4999 .
C57 C58 1.5000 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C557 C560 1.5000 .
C557 C558 1.5000 .
C557 C559 1.5002 .
C558 H55M 0.9800 .
C558 H55N 0.9800 .
C558 H55O 0.9800 .
C559 H55P 0.9800 .
C559 H55Q 0.9800 .
C559 H55R 0.9800 .
C560 H56D 0.9800 .
C560 H56E 0.9800 .
C560 H56F 0.9800 .
C61 C63 1.4999 .
C61 C62 1.5000 .
C61 C64 1.5000 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C561 C563 1.5000 .
C561 C562 1.5001 .
C561 C564 1.5002 .
C562 H56G 0.9800 .
C562 H56H 0.9800 .
C562 H56I 0.9800 .
C563 H56J 0.9800 .
C563 H56K 0.9800 .
C563 H56L 0.9800 .
C564 H56M 0.9800 .
C564 H56N 0.9800 .
C564 H56O 0.9800 .
C65 C66 1.49(2) .
C65 C68 1.54(3) .
C65 C67 1.597(19) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C70 1.4999 .
C69 C71 1.5000 .
C69 C72 1.5001 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C569 C572 1.4998 .
C569 C570 1.4999 .
C569 C571 1.5001 .
C570 H57A 0.9800 .
C570 H57B 0.9800 .
C570 H57C 0.9800 .
C571 H57D 0.9800 .
C571 H57E 0.9800 .
C571 H57F 0.9800 .
C572 H57G 0.9800 .
C572 H57H 0.9800 .
C572 H57I 0.9800 .
C73 C74 1.4998 .
C73 C76 1.5000 .
C73 C75 1.5000 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C573 C576 1.5000 .
C573 C575 1.5000 .
C573 C574 1.5001 .
C574 H57J 0.9800 .
C574 H57K 0.9800 .
C574 H57L 0.9800 .
C575 H57M 0.9800 .
C575 H57N 0.9800 .
C575 H57O 0.9800 .
C576 H57P 0.9800 .
C576 H57Q 0.9800 .
C576 H57R 0.9800 .
C77 C96 1.402(12) .
C77 C78 1.447(12) .
C78 C79 1.357(13) .
C78 C155 1.528(13) .
C79 C80 1.443(13) .
C80 C81 1.406(13) .
C81 C82 1.410(13) .
C81 C97 1.508(12) .
C82 C83 1.461(16) .
C83 C84 1.351(15) .
C83 H83 0.9500 .
C84 C85 1.402(19) .
C84 H84 0.9500 .
C85 C86 1.433(15) .
C86 C87 1.42(2) .
C86 C103 1.547(17) .
C87 C88 1.448(18) .
C88 C89 1.33(3) .
C88 H88 0.9500 .
C89 C90 1.46(2) .
C89 H89 0.9500 .
C90 C91 1.38(2) .
C91 C92 1.45(2) .
C91 C109 1.522(16) .
C92 C93 1.41(2) .
C93 C94 1.324(19) .
C93 H93 0.9500 .
C94 C95 1.453(14) .
C94 H94 0.9500 .
C95 C96 1.397(14) .
C96 C115 1.500(15) .
C97 C102 1.396(13) .
C97 C98 1.403(13) .
C98 C99 1.392(13) .
C98 H98 0.9500 .
C99 C100 1.383(15) .
C99 C121 1.557(15) .
C100 C101 1.374(15) .
C100 H100 0.9500 .
C101 C102 1.407(13) .
C101 C625 1.556(18) .
C101 C125 1.584(15) .
C102 H102 0.9500 .
C103 C104 1.3900 .
C103 C108 1.3900 .
C104 C105 1.3900 .
C104 H104 0.9500 .
C105 C106 1.3900 .
C105 C629 1.497(5) .
C105 C129 1.510(5) .
C106 C107 1.3900 .
C106 H106 0.9500 .
C107 C108 1.3900 .
C107 C133 1.502(5) .
C107 C633 1.506(5) .
C108 H108 0.9500 .
C109 C114 1.382(18) .
C109 C110 1.38(2) .
C110 C111 1.400(18) .
C110 H110 0.9500 .
C111 C112 1.389(17) .
C111 C137 1.512(18) .
C112 C113 1.368(19) .
C112 H112 0.9500 .
C113 C114 1.391(17) .
C113 C141 1.56(2) .
C113 C641 1.62(2) .
C114 H114 0.9500 .
C115 C116 1.374(16) .
C115 C120 1.390(14) .
C116 C117 1.416(14) .
C116 H116 0.9500 .
C117 C118 1.400(14) .
C117 C145 1.498(5) .
C117 C645 1.506(5) .
C118 C119 1.371(16) .
C118 H118 0.9500 .
C119 C120 1.408(15) .
C119 C149 1.537(15) .
C120 H120 0.9500 .
C121 C124 1.488(16) .
C121 C122 1.505(18) .
C121 C123 1.527(18) .
C122 H12A 0.9800 .
C122 H12B 0.9800 .
C122 H12C 0.9800 .
C123 H12D 0.9800 .
C123 H12E 0.9800 .
C123 H12F 0.9800 .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
C125 C126 1.5000 .
C125 C128 1.5002 .
C125 C127 1.5002 .
C126 H12J 0.9800 .
C126 H12K 0.9800 .
C126 H12L 0.9800 .
C127 H12M 0.9800 .
C127 H12N 0.9800 .
C127 H12O 0.9800 .
C128 H12P 0.9800 .
C128 H12Q 0.9800 .
C128 H12R 0.9800 .
C625 C626 1.4999 .
C625 C627 1.5000 .
C625 C628 1.5001 .
C626 H62D 0.9800 .
C626 H62E 0.9800 .
C626 H62F 0.9800 .
C627 H62G 0.9800 .
C627 H62H 0.9800 .
C627 H62I 0.9800 .
C628 H62J 0.9800 .
C628 H62K 0.9800 .
C628 H62L 0.9800 .
C129 C130 1.4999 .
C129 C131 1.5000 .
C129 C132 1.5001 .
C130 H13A 0.9800 .
C130 H13B 0.9800 .
C130 H13C 0.9800 .
C131 H13D 0.9800 .
C131 H13E 0.9800 .
C131 H13F 0.9800 .
C132 H13G 0.9800 .
C132 H13H 0.9800 .
C132 H13I 0.9800 .
C629 C632 1.4999 .
C629 C630 1.5000 .
C629 C631 1.5001 .
C630 H63G 0.9800 .
C630 H63H 0.9800 .
C630 H63I 0.9800 .
C631 H63D 0.9800 .
C631 H63E 0.9800 .
C631 H63F 0.9800 .
C632 H63J 0.9800 .
C632 H63K 0.9800 .
C632 H63L 0.9800 .
C133 C135 1.5000 .
C133 C136 1.5001 .
C133 C134 1.5001 .
C134 H13J 0.9800 .
C134 H13K 0.9800 .
C134 H13L 0.9800 .
C135 H13M 0.9800 .
C135 H13N 0.9800 .
C135 H13O 0.9800 .
C136 H13P 0.9800 .
C136 H13Q 0.9800 .
C136 H13R 0.9800 .
C633 C634 1.4999 .
C633 C636 1.5000 .
C633 C635 1.5001 .
C634 H63M 0.9800 .
C634 H63N 0.9800 .
C634 H63O 0.9800 .
C635 H63P 0.9800 .
C635 H63Q 0.9800 .
C635 H63R 0.9800 .
C636 H63S 0.9800 .
C636 H63T 0.9800 .
C636 H63U 0.9800 .
C137 C140 1.516(19) .
C137 C138 1.53(2) .
C137 C139 1.549(18) .
C138 H13S 0.9800 .
C138 H13T 0.9800 .
C138 H13U 0.9800 .
C139 H13V 0.9800 .
C139 H13W 0.9800 .
C139 H13X 0.9800 .
C140 H14A 0.9800 .
C140 H14B 0.9800 .
C140 H14C 0.9800 .
C141 C143 1.4999 .
C141 C142 1.5000 .
C141 C144 1.5000 .
C142 H14D 0.9800 .
C142 H14E 0.9800 .
C142 H14F 0.9800 .
C143 H14G 0.9800 .
C143 H14H 0.9800 .
C143 H14I 0.9800 .
C144 H14J 0.9800 .
C144 H14K 0.9800 .
C144 H14L 0.9800 .
C641 C643 1.4999 .
C641 C644 1.5001 .
C641 C642 1.5002 .
C642 H64D 0.9800 .
C642 H64E 0.9800 .
C642 H64F 0.9800 .
C643 H64G 0.9800 .
C643 H64H 0.9800 .
C643 H64I 0.9800 .
C644 H64J 0.9800 .
C644 H64K 0.9800 .
C644 H64L 0.9800 .
C145 C147 1.5001 .
C145 C146 1.5001 .
C145 C148 1.5001 .
C146 H14M 0.9800 .
C146 H14N 0.9800 .
C146 H14O 0.9800 .
C147 H14P 0.9800 .
C147 H14Q 0.9800 .
C147 H14R 0.9800 .
C148 H14S 0.9800 .
C148 H14T 0.9800 .
C148 H14U 0.9800 .
C645 C648 1.5000 .
C645 C646 1.5001 .
C645 C647 1.5002 .
C646 H64M 0.9800 .
C646 H64N 0.9800 .
C646 H64O 0.9800 .
C647 H64P 0.9800 .
C647 H64Q 0.9800 .
C647 H64R 0.9800 .
C648 H64S 0.9800 .
C648 H64T 0.9800 .
C648 H64U 0.9800 .
C149 C150 1.47(2) .
C149 C152 1.49(2) .
C149 C151 1.54(2) .
C150 H15A 0.9800 .
C150 H15B 0.9800 .
C150 H15C 0.9800 .
C151 H15D 0.9800 .
C151 H15E 0.9800 .
C151 H15F 0.9800 .
C152 H15G 0.9800 .
C152 H15H 0.9800 .
C152 H15I 0.9800 .
C153 H15J 0.9900 .
C153 H15K 0.9900 .
C154 H15L 0.9900 .
C154 H15M 0.9900 .
C155 H15N 0.9900 .
C155 H15O 0.9900 .
Cl1 C160 1.591(7) .
Cl2 C160 1.598(7) .
C160 H16A 0.9900 .
C160 H16B 0.9900 .
N11 C156 1.1372 .
C156 C157 1.5905 .
C157 H15P 0.9800 .
C157 H15Q 0.9800 .
C157 H15R 0.9800 .
N12 C158 1.13(4) .
C158 C159 1.43(4) .
C159 H15S 0.9800 .
C159 H15T 0.9800 .
C159 H15U 0.9800 .
O7 O14 0.82(3) .
O8 O16 1.32(4) .
O10 O17 1.19(2) .
O10 O17 1.19(2) 2_666
