#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:22:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178947 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/76/4117644.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_4117644
loop_
_publ_author_name
'Yumei Lin'
'Werner Massa'
'Stefanie Dehnen'
_publ_section_title
;
 "Zeoball" [Sn36Ge24Se132]24-: A Molecular Anion with Zeolite-Related
 Composition and Spherical Shape
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4497
_journal_page_last               4500
_journal_paper_doi               10.1021/ja2115635
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         '24(C8 H15 N2), Ge27.49 Se132 Sn32.51'
_chemical_formula_sum            'C192 H360 Ge27.49 N48 Se132 Sn32.51'
_chemical_formula_weight         19619.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2011-07-25 # Formatted by publCIF
;
_cell_angle_alpha                115.848(3)
_cell_angle_beta                 97.969(3)
_cell_angle_gamma                108.901(3)
_cell_formula_units_Z            1
_cell_length_a                   24.3196(11)
_cell_length_b                   24.4009(9)
_cell_length_c                   26.7435(10)
_cell_measurement_reflns_used    21437
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      1.23
_cell_volume                     12761.4(11)
_computing_cell_refinement       'XAREA 1.52 (Stoe 2009)'
_computing_data_collection       'XAREA 1.52 (Stoe 2009)'
_computing_data_reduction        'XAREA 1.52 (Stoe 2009)'
_computing_molecular_graphics    'DIAMOND 3.2d (Brandenburg 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 2004 (Burla et al. 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'IPDS/2T (Stoe)'
_diffrn_measurement_method       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  0.1443
_diffrn_reflns_av_sigmaI/netI    0.3751
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            86851
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.596
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Stoe XRED32 1.48 (2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.553
_exptl_crystal_description       block
_exptl_crystal_F_000             8841
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.741
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         44230
_refine_ls_number_restraints     1476
_refine_ls_restrained_S_all      0.733
_refine_ls_R_factor_all          0.2422
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                11590
_reflns_number_total             44230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2115635_si_003.cif
_cod_data_source_block           ZBT-2
_cod_original_cell_volume        12761.4(9)
_cod_database_code               4117644
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
Sn1 Sn 0.58251(10) 0.33282(10) 0.63757(7) 0.0608(6) Uani 1 1 d .
Sn2 Sn 0.41979(10) 0.25801(10) 0.58605(8) 0.0632(6) Uani 1 1 d .
Sn3 Sn 0.50491(12) 0.43578(11) 0.61706(9) 0.0611(11) Uani 0.500(18) 1 d P
Ge3A Ge 0.50491(12) 0.43578(11) 0.61706(9) 0.0611(11) Uani 0.500(18) 1 d P
Sn4 Sn 0.49156(10) 0.58211(10) 0.68358(8) 0.0692(6) Uani 1 1 d .
Sn5 Sn 0.38086(9) 0.64861(9) 0.73658(7) 0.0542(5) Uani 1 1 d .
Sn6 Sn 0.54362(9) 0.76015(9) 0.79934(7) 0.0537(5) Uani 1 1 d .
Sn7 Sn 0.86109(10) 0.79488(11) 0.97370(9) 0.0699(10) Uani 0.877(19) 1 d P
Ge7A Ge 0.86109(10) 0.79488(11) 0.97370(9) 0.0699(10) Uani 0.123(19) 1 d P
Sn8 Sn 0.93953(14) 0.75279(13) 1.07235(10) 0.0865(14) Uani 0.60(2) 1 d P
Ge8A Ge 0.93953(14) 0.75279(13) 1.07235(10) 0.0865(14) Uani 0.40(2) 1 d P
Sn9 Sn 0.88050(11) 0.64166(10) 0.90662(8) 0.0726(6) Uani 1 1 d .
Sn10 Sn 0.94597(12) 0.73708(11) 1.19180(9) 0.0793(7) Uani 0.914(5) 1 d P
Ge1A Ge 0.94597(12) 0.73708(11) 1.19180(9) 0.0793(7) Uani 0.086(5) 1 d P
Sn11 Sn 0.89827(10) 0.77065(10) 1.32556(8) 0.0704(6) Uani 1 1 d .
Sn12 Sn 0.91034(9) 0.61399(9) 1.24379(7) 0.0551(5) Uani 1 1 d .
Sn13 Sn 0.72535(9) 0.22780(8) 0.97828(7) 0.0499(5) Uani 1 1 d .
Sn14 Sn 0.59927(10) 0.12234(10) 0.83456(8) 0.0569(9) Uani 0.827(17) 1 d P
Ge1B Ge 0.59927(10) 0.12234(10) 0.83456(8) 0.0569(9) Uani 0.173(17) 1 d P
Sn15 Sn 0.74607(9) 0.25249(9) 0.85820(7) 0.0525(5) Uani 1 1 d .
Sn16 Sn 0.44412(11) 0.03073(11) 0.77697(9) 0.0628(11) Uani 0.535(18) 1 d P
Ge1C Ge 0.44412(11) 0.03073(11) 0.77697(9) 0.0628(11) Uani 0.465(18) 1 d P
Sn17 Sn 0.31130(9) 0.01239(9) 0.83877(7) 0.0601(6) Uani 1 1 d .
Sn18 Sn 0.29239(10) 0.02331(10) 0.71107(8) 0.0693(6) Uani 1 1 d .
Ge1 Ge 0.67263(14) 0.89868(13) 0.89416(11) 0.0528(8) Uani 1 1 d .
Ge2 Ge 0.81789(15) 0.91149(17) 0.97144(14) 0.0744(10) Uani 1 1 d .
Ge3 Ge 0.73475(13) 1.00174(13) 1.05229(11) 0.0536(8) Uani 1 1 d .
Ge4 Ge 0.88481(13) 0.46175(13) 1.22592(11) 0.0524(8) Uani 1 1 d .
Ge5 Ge 0.78475(13) 0.28427(13) 1.12004(10) 0.0494(7) Uani 1 1 d .
Ge6 Ge 0.75941(13) 0.36746(13) 1.25881(11) 0.0530(8) Uani 1 1 d .
Ge7 Ge 0.21858(15) 0.02076(15) 0.59209(11) 0.0660(9) Uani 1 1 d .
Ge8 Ge 0.27771(16) 0.12987(15) 0.53292(11) 0.0717(9) Uani 1 1 d .
Ge9 Ge 0.13687(15) 0.11615(16) 0.57219(11) 0.0697(9) Uani 1 1 d .
Ge10 Ge 0.72725(15) 0.34879(16) 0.67803(11) 0.0636(9) Uani 1 1 d .
Ge11 Ge 0.86461(14) 0.49035(14) 0.80089(12) 0.0606(8) Uani 1 1 d .
Ge12 Ge 0.81004(13) 0.32500(14) 0.78703(10) 0.0492(7) Uani 1 1 d .
Se1 Se 0.66207(14) 0.37445(16) 0.73375(11) 0.0665(9) Uani 1 1 d .
Se2 Se 0.66658(17) 0.30169(18) 0.58243(11) 0.0869(11) Uani 1 1 d .
Se3 Se 0.50118(14) 0.35204(14) 0.69056(11) 0.0661(8) Uani 1 1 d .
Se4 Se 0.50058(18) 0.21486(16) 0.55902(12) 0.0831(11) Uani 1 1 d .
Se5 Se 0.59780(14) 0.42119(14) 0.60741(11) 0.0623(8) Uani 1 1 d .
Se6 Se 0.41119(15) 0.33449(14) 0.54740(11) 0.0664(9) Uani 1 1 d .
Se7 Se 0.33865(15) 0.22175(14) 0.62985(11) 0.0706(9) Uani 1 1 d .
Se8 Se 0.33362(18) 0.15125(16) 0.47607(12) 0.0961(12) Uani 1 1 d .
Se9 Se 0.50348(16) 0.50218(16) 0.71389(11) 0.0799(10) Uani 1 1 d .
Se10 Se 0.50508(15) 0.51342(13) 0.58104(10) 0.0619(8) Uani 1 1 d .
Se11 Se 0.38614(14) 0.56702(14) 0.63869(10) 0.0607(8) Uani 1 1 d .
Se12 Se 0.57514(14) 0.69410(13) 0.71340(10) 0.0580(8) Uani 1 1 d .
Se13 Se 0.47645(14) 0.64650(13) 0.79760(11) 0.0574(8) Uani 1 1 d .
Se14 Se 0.27925(14) 0.64309(14) 0.66990(11) 0.0623(8) Uani 1 1 d .
Se15 Se 0.44438(14) 0.77364(13) 0.77522(10) 0.0584(8) Uani 1 1 d .
Se16 Se 0.31012(13) 0.60551(13) 0.78669(10) 0.0550(7) Uani 1 1 d .
Se17 Se 0.61328(14) 0.80629(13) 0.90262(10) 0.0574(8) Uani 1 1 d .
Se18 Se 0.61163(15) 0.87875(14) 0.80785(11) 0.0716(9) Uani 1 1 d .
Se19 Se 0.68577(13) 1.00335(13) 0.97085(11) 0.0560(8) Uani 1 1 d .
Se20 Se 0.76795(16) 0.90031(15) 0.88259(13) 0.0760(9) Uani 1 1 d .
Se21 Se 0.83567(15) 1.01452(16) 1.05513(13) 0.0778(10) Uani 1 1 d .
Se22 Se 0.91305(18) 0.9141(2) 0.9713(2) 0.0955(15) Uani 0.861(4) 1 d P
Se23 Se 0.76496(15) 0.81516(17) 0.97636(16) 0.0860(10) Uani 1 1 d .
Se24 Se 0.80857(16) 0.67851(16) 0.96778(14) 0.0842(10) Uani 1 1 d .
Se25 Se 0.94401(16) 0.85503(16) 1.07352(14) 0.0833(10) Uani 1 1 d .
Se26 Se 0.8836(2) 0.7287(2) 0.87842(19) 0.0871(13) Uani 0.861(4) 1 d P
Se2A Se 0.9014(12) 0.8094(13) 0.9034(10) 0.0871(13) Uani 0.139(4) 1 d P
Se2B Se 0.8794(13) 0.6932(14) 0.8315(13) 0.0871(13) Uani 0.139(4) 1 d P
Se27 Se 1.03006(16) 0.79955(15) 1.16109(13) 0.0782(10) Uani 1 1 d .
Se28 Se 0.97278(19) 0.6877(2) 0.99371(15) 0.1084(13) Uani 1 1 d .
Se29 Se 0.86348(18) 0.69648(17) 1.10268(18) 0.1168(14) Uani 1 1 d .
Se30 Se 0.94651(16) 0.59300(16) 0.83607(14) 0.0840(10) Uani 1 1 d .
Se31 Se 0.80297(15) 0.51803(15) 0.85951(12) 0.0719(9) Uani 1 1 d .
Se32 Se 0.98590(14) 0.65715(13) 1.19748(11) 0.0597(8) Uani 1 1 d .
Se33 Se 0.96906(15) 0.83696(14) 1.28981(12) 0.0767(9) Uani 1 1 d .
Se34 Se 0.83584(16) 0.66513(15) 1.21594(14) 0.0674(11) Uani 0.914(5) 1 d P
Se3A Se 0.840(2) 0.6630(19) 1.2530(19) 0.080(9) Uiso 0.086(5) 1 d P
Se35 Se 0.95625(17) 0.87783(19) 1.44070(13) 0.0975(12) Uani 1 1 d .
Se36 Se 0.93369(16) 0.69548(17) 1.35201(12) 0.0662(12) Uani 0.914(5) 1 d P
Se3B Se 0.9464(19) 0.6488(19) 1.3617(15) 0.080(9) Uiso 0.086(5) 1 d P
Se3C Se 0.9405(19) 0.7537(19) 1.4025(16) 0.080(9) Uiso 0.086(5) 1 d P
Se37 Se 0.80111(14) 0.79057(15) 1.33247(11) 0.0709(9) Uani 1 1 d .
Se38 Se 0.98003(14) 0.55197(14) 1.26360(13) 0.0578(10) Uani 0.914(5) 1 d P
Se39 Se 0.81886(12) 0.49640(13) 1.18622(10) 0.0521(7) Uani 1 1 d .
Se40 Se 0.88919(13) 0.36418(13) 1.15620(11) 0.0584(8) Uani 1 1 d .
Se41 Se 0.86137(14) 0.45357(14) 1.30587(11) 0.0653(8) Uani 1 1 d .
Se42 Se 0.75376(13) 0.26201(13) 1.19187(10) 0.0554(8) Uani 1 1 d .
Se43 Se 0.77721(14) 0.18561(13) 1.04422(10) 0.0585(8) Uani 1 1 d .
Se44 Se 0.71910(13) 0.31390(12) 1.07374(10) 0.0490(7) Uani 1 1 d .
Se45 Se 0.66632(13) 0.26743(13) 0.91714(10) 0.0554(7) Uani 1 1 d .
Se46 Se 0.81614(13) 0.25907(13) 0.94266(11) 0.0574(8) Uani 1 1 d .
Se47 Se 0.64376(13) 0.10613(12) 0.91443(10) 0.0526(7) Uani 1 1 d .
Se48 Se 0.66720(14) 0.13631(13) 0.77440(10) 0.0599(8) Uani 1 1 d .
Se49 Se 0.83448(14) 0.24969(14) 0.80465(11) 0.0614(8) Uani 1 1 d .
Se50 Se 0.74916(13) 0.35341(13) 0.84709(10) 0.0518(7) Uani 1 1 d .
Se51 Se 0.50911(16) 0.15021(14) 0.83718(11) 0.0745(10) Uani 1 1 d .
Se52 Se 0.52616(14) -0.00726(13) 0.76026(11) 0.0660(8) Uani 1 1 d .
Se53 Se 0.39722(16) -0.02423(16) 0.82762(13) 0.0763(9) Uani 1 1 d .
Se54 Se 0.37481(15) -0.01255(15) 0.68069(11) 0.0709(9) Uani 1 1 d .
Se55 Se 0.32151(14) 0.09515(13) 0.94393(10) 0.0586(8) Uani 1 1 d .
Se56 Se 0.35686(15) 0.11540(15) 0.82146(11) 0.0734(9) Uani 1 1 d .
Se57 Se 0.25958(16) -0.08979(13) 0.86214(11) 0.0745(10) Uani 1 1 d .
Se58 Se 0.22152(15) -0.04761(14) 0.74383(12) 0.0739(9) Uani 1 1 d .
Se59 Se 0.21058(18) -0.07446(16) 0.59489(12) 0.0871(11) Uani 1 1 d .
Se60 Se 0.27771(16) 0.11075(14) 0.68971(11) 0.0718(10) Uani 1 1 d .
Se61 Se 0.26944(15) 0.02699(15) 0.52385(12) 0.0770(9) Uani 1 1 d .
Se62 Se 0.11852(14) 0.01037(15) 0.56247(11) 0.0724(9) Uani 1 1 d .
Se63 Se 0.18049(17) 0.12676(17) 0.50093(12) 0.0875(11) Uani 1 1 d .
Se64 Se 0.81425(16) 0.44624(16) 0.70036(12) 0.0776(10) Uani 1 1 d .
Se65 Se 0.90317(13) 0.41762(14) 0.81255(11) 0.0582(8) Uani 1 1 d .
Se66 Se 0.75415(15) 0.26754(14) 0.68597(11) 0.0659(8) Uani 1 1 d .
N1_1 N 0.2903(9) 0.7994(11) 0.5795(7) 0.092(8) Uiso 1 1 d D
C1_1 C 0.2620(10) 0.8100(11) 0.6211(8) 0.065(8) Uiso 1 1 d D
H1_1 H 0.2271 0.8196 0.6202 0.078 Uiso 1 1 calc R
N2_1 N 0.2915(9) 0.8048(11) 0.6629(7) 0.078(7) Uiso 1 1 d D
C2_1 C 0.3323(12) 0.7828(16) 0.5971(10) 0.118(12) Uiso 1 1 d D
H2_1 H 0.3537 0.7636 0.5727 0.141 Uiso 1 1 calc R
C3_1 C 0.3423(10) 0.7948(15) 0.6512(9) 0.098(10) Uiso 1 1 d D
H3_1 H 0.3755 0.7963 0.6759 0.118 Uiso 1 1 calc R
C4_1 C 0.2688(10) 0.8000(12) 0.5240(8) 0.091(10) Uiso 1 1 d D
H4A_1 H 0.2580 0.7555 0.4893 0.109 Uiso 1 1 calc R
H4B_1 H 0.2313 0.8080 0.5229 0.109 Uiso 1 1 calc R
C5_1 C 0.3148(12) 0.8507(16) 0.5211(12) 0.142(14) Uiso 1 1 d D
H5A_1 H 0.3503 0.8396 0.5176 0.170 Uiso 1 1 calc R
H5B_1 H 0.3291 0.8943 0.5582 0.170 Uiso 1 1 calc R
C6_1 C 0.2927(12) 0.8587(15) 0.4696(11) 0.108(11) Uiso 1 1 d D
H6A_1 H 0.2692 0.8136 0.4335 0.130 Uiso 1 1 calc R
H6B_1 H 0.2649 0.8812 0.4777 0.130 Uiso 1 1 calc R
C7_1 C 0.3441(14) 0.8981(16) 0.4602(13) 0.137(14) Uiso 1 1 d D
H7A_1 H 0.3295 0.8988 0.4245 0.165 Uiso 1 1 calc R
H7B_1 H 0.3734 0.8781 0.4557 0.165 Uiso 1 1 calc R
H7C_1 H 0.3644 0.9444 0.4940 0.165 Uiso 1 1 calc R
C8_1 C 0.2723(12) 0.8084(14) 0.7117(9) 0.086(9) Uiso 1 1 d D
H8A_1 H 0.3018 0.8046 0.7375 0.103 Uiso 1 1 calc R
H8B_1 H 0.2315 0.7714 0.6975 0.103 Uiso 1 1 calc R
H8C_1 H 0.2704 0.8517 0.7336 0.103 Uiso 1 1 calc R
N1_2 N 0.4659(8) 0.8590(8) 0.9696(7) 0.064(6) Uiso 1 1 d D
C1_2 C 0.5123(8) 0.9022(10) 0.9628(9) 0.059(7) Uiso 1 1 d D
H1_2 H 0.5549 0.9146 0.9775 0.071 Uiso 1 1 calc R
N2_2 N 0.4877(8) 0.9237(9) 0.9324(8) 0.066(6) Uiso 1 1 d D
C2_2 C 0.4153(8) 0.8565(11) 0.9415(10) 0.072(8) Uiso 1 1 d D
H2_2 H 0.3754 0.8282 0.9375 0.086 Uiso 1 1 calc R
C3_2 C 0.4242(8) 0.8959(10) 0.9193(9) 0.054(7) Uiso 1 1 d D
H3_2 H 0.3947 0.9036 0.8994 0.065 Uiso 1 1 calc R
C4_2 C 0.4757(12) 0.8211(9) 0.9999(8) 0.094(10) Uiso 1 1 d D
H4A_2 H 0.5190 0.8444 1.0259 0.113 Uiso 1 1 calc R
H4B_2 H 0.4490 0.8213 1.0246 0.113 Uiso 1 1 calc R
C5_2 C 0.4622(13) 0.7539(9) 0.9588(8) 0.072(8) Uiso 1 1 d D
H5A_2 H 0.4925 0.7542 0.9377 0.087 Uiso 1 1 calc R
H5B_2 H 0.4211 0.7330 0.9295 0.087 Uiso 1 1 calc R
C6_2 C 0.4628(14) 0.7101(11) 0.9854(12) 0.107(11) Uiso 1 1 d D
H6A_2 H 0.4373 0.7144 1.0114 0.128 Uiso 1 1 calc R
H6B_2 H 0.4453 0.6621 0.9537 0.128 Uiso 1 1 calc R
C7_2 C 0.5251(17) 0.731(3) 1.019(2) 0.26(3) Uiso 1 1 d D
H7A_2 H 0.5253 0.7038 1.0367 0.314 Uiso 1 1 calc R
H7B_2 H 0.5425 0.7788 1.0495 0.314 Uiso 1 1 calc R
H7C_2 H 0.5498 0.7251 0.9924 0.314 Uiso 1 1 calc R
C8_2 C 0.5206(9) 0.9686(10) 0.9148(9) 0.060(7) Uiso 1 1 d D
H8A_2 H 0.4916 0.9771 0.8932 0.072 Uiso 1 1 calc R
H8B_2 H 0.5422 0.9482 0.8894 0.072 Uiso 1 1 calc R
H8C_2 H 0.5505 1.0114 0.9498 0.072 Uiso 1 1 calc R
N1_3 N 0.1161(9) 0.5295(10) 0.9790(7) 0.083(7) Uiso 1 1 d D
C1_3 C 0.0962(11) 0.5520(13) 1.0262(9) 0.087(9) Uiso 1 1 d D
H1_3 H 0.1083 0.5505 1.0608 0.105 Uiso 1 1 calc R
N2_3 N 0.0575(8) 0.5761(9) 1.0158(7) 0.057(6) Uiso 1 1 d D
C2_3 C 0.0862(10) 0.5402(11) 0.9419(8) 0.063(7) Uiso 1 1 d D
H2_3 H 0.0898 0.5273 0.9039 0.075 Uiso 1 1 calc R
C3_3 C 0.0509(10) 0.5700(11) 0.9610(7) 0.055(7) Uiso 1 1 d D
H3_3 H 0.0270 0.5838 0.9421 0.066 Uiso 1 1 calc R
C4_3 C 0.1588(9) 0.4949(11) 0.9740(11) 0.092(10) Uiso 1 1 d D
H4A_3 H 0.1649 0.4869 1.0072 0.111 Uiso 1 1 calc R
H4B_3 H 0.1394 0.4505 0.9370 0.111 Uiso 1 1 calc R
C5_3 C 0.2164(9) 0.5341(12) 0.9746(12) 0.093(10) Uiso 1 1 d D
H5A_3 H 0.2366 0.5770 1.0130 0.112 Uiso 1 1 calc R
H5B_3 H 0.2093 0.5455 0.9437 0.112 Uiso 1 1 calc R
C6_3 C 0.2602(12) 0.5007(15) 0.9648(16) 0.139(14) Uiso 1 1 d D
H6A_3 H 0.2668 0.4877 0.9946 0.167 Uiso 1 1 calc R
H6B_3 H 0.2419 0.4593 0.9254 0.167 Uiso 1 1 calc R
C7_3 C 0.3184(16) 0.546(3) 0.969(3) 0.37(4) Uiso 1 1 d D
H7A_3 H 0.3450 0.5232 0.9596 0.440 Uiso 1 1 calc R
H7B_3 H 0.3382 0.5855 1.0092 0.440 Uiso 1 1 calc R
H7C_3 H 0.3115 0.5616 0.9414 0.440 Uiso 1 1 calc R
C8_3 C 0.0275(12) 0.6058(14) 1.0551(9) 0.090(9) Uiso 1 1 d D
H8A_3 H 0.0001 0.6182 1.0362 0.108 Uiso 1 1 calc R
H8B_3 H 0.0585 0.6463 1.0913 0.108 Uiso 1 1 calc R
H8C_3 H 0.0033 0.5733 1.0648 0.108 Uiso 1 1 calc R
N1_4 N 0.2290(12) 0.1882(12) 0.8272(10) 0.152(12) Uiso 1 1 d D
C1_4 C 0.2219(12) 0.1511(13) 0.8542(13) 0.154(16) Uiso 1 1 d D
H1_4 H 0.2535 0.1573 0.8841 0.184 Uiso 1 1 calc R
N2_4 N 0.1644(11) 0.1056(13) 0.8326(11) 0.131(11) Uiso 1 1 d D
C2_4 C 0.1737(13) 0.1603(18) 0.7892(15) 0.183(19) Uiso 1 1 d D
H2_4 H 0.1654 0.1733 0.7613 0.220 Uiso 1 1 calc R
C3_4 C 0.1307(12) 0.1136(17) 0.7919(15) 0.171(17) Uiso 1 1 d D
H3_4 H 0.0877 0.0910 0.7714 0.206 Uiso 1 1 calc R
C4_4 C 0.2885(13) 0.2456(15) 0.8400(12) 0.20(2) Uiso 1 1 d D
H4A_4 H 0.3228 0.2331 0.8455 0.237 Uiso 1 1 calc R
H4B_4 H 0.2859 0.2509 0.8052 0.237 Uiso 1 1 calc R
C5_4 C 0.3025(17) 0.3078(12) 0.8895(13) 0.162(16) Uiso 1 1 d D
H5A_4 H 0.2722 0.3238 0.8801 0.195 Uiso 1 1 calc R
H5B_4 H 0.3433 0.3402 0.8951 0.195 Uiso 1 1 calc R
C6_4 C 0.3039(15) 0.3117(14) 0.9477(12) 0.200 Uiso 1 1 d D
H6A_4 H 0.3082 0.3568 0.9766 0.240 Uiso 1 1 calc R
H6B_4 H 0.2645 0.2775 0.9425 0.240 Uiso 1 1 calc R
C7_4 C 0.3539(18) 0.300(2) 0.9701(16) 0.200 Uiso 1 1 d D
H7A_4 H 0.3478 0.2928 1.0025 0.240 Uiso 1 1 calc R
H7B_4 H 0.3929 0.3399 0.9846 0.240 Uiso 1 1 calc R
H7C_4 H 0.3550 0.2606 0.9386 0.240 Uiso 1 1 calc R
C8_4 C 0.1384(16) 0.0520(17) 0.8434(18) 0.21(2) Uiso 1 1 d D
H8A_4 H 0.0987 0.0183 0.8125 0.252 Uiso 1 1 calc R
H8B_4 H 0.1322 0.0700 0.8817 0.252 Uiso 1 1 calc R
H8C_4 H 0.1664 0.0307 0.8433 0.252 Uiso 1 1 calc R
N1_5 N 0.4942(10) 0.2128(11) 0.7320(8) 0.115(9) Uiso 1 1 d D
C1_5 C 0.5529(10) 0.2233(13) 0.7325(9) 0.123(12) Uiso 1 1 d D
H1_5 H 0.5894 0.2583 0.7642 0.148 Uiso 1 1 calc R
N2_5 N 0.5506(12) 0.1768(14) 0.6814(11) 0.168(13) Uiso 1 1 d D
C2_5 C 0.4602(11) 0.1600(14) 0.6796(10) 0.145(15) Uiso 1 1 d D
H2_5 H 0.4165 0.1416 0.6671 0.174 Uiso 1 1 calc R
C3_5 C 0.4896(13) 0.1342(13) 0.6456(10) 0.129(13) Uiso 1 1 d D
H3_5 H 0.4736 0.0963 0.6067 0.154 Uiso 1 1 calc R
C4_5 C 0.4778(13) 0.2494(16) 0.7860(13) 0.29(3) Uiso 1 1 d D
H4A_5 H 0.4432 0.2590 0.7743 0.350 Uiso 1 1 calc R
H4B_5 H 0.4638 0.2196 0.8021 0.350 Uiso 1 1 calc R
C5_5 C 0.5273(14) 0.3101(15) 0.8301(11) 0.180(18) Uiso 1 1 d D
H5A_5 H 0.5382 0.3407 0.8144 0.216 Uiso 1 1 calc R
H5B_5 H 0.5631 0.3003 0.8376 0.216 Uiso 1 1 calc R
C6_5 C 0.5187(16) 0.3479(18) 0.8888(10) 0.200 Uiso 1 1 d D
H6A_5 H 0.5358 0.3364 0.9167 0.240 Uiso 1 1 calc R
H6B_5 H 0.5412 0.3971 0.9055 0.240 Uiso 1 1 calc R
C7_5 C 0.4542(18) 0.3301(18) 0.8809(15) 0.200 Uiso 1 1 d D
H7A_5 H 0.4485 0.3487 0.9194 0.240 Uiso 1 1 calc R
H7B_5 H 0.4312 0.2808 0.8589 0.240 Uiso 1 1 calc R
H7C_5 H 0.4392 0.3486 0.8589 0.240 Uiso 1 1 calc R
C8_5 C 0.6021(16) 0.171(3) 0.6639(18) 0.31(3) Uiso 1 1 d D
H8A_5 H 0.5876 0.1293 0.6255 0.373 Uiso 1 1 calc R
H8B_5 H 0.6292 0.1686 0.6931 0.373 Uiso 1 1 calc R
H8C_5 H 0.6248 0.2098 0.6609 0.373 Uiso 1 1 calc R
N1_6 N 0.4784(10) 0.1757(8) 0.3858(8) 0.095(3) Uiso 1 1 d D
C1_6 C 0.4780(13) 0.2347(9) 0.4250(9) 0.095(3) Uiso 1 1 d D
H1_6 H 0.4618 0.2410 0.4564 0.114 Uiso 1 1 calc R
N2_6 N 0.5037(11) 0.2813(8) 0.4122(8) 0.095(3) Uiso 1 1 d D
C2_6 C 0.4988(13) 0.1892(10) 0.3474(9) 0.095(3) Uiso 1 1 d D
H2_6 H 0.4990 0.1554 0.3119 0.114 Uiso 1 1 calc R
C3_6 C 0.5189(13) 0.2526(10) 0.3617(9) 0.095(3) Uiso 1 1 d D
H3_6 H 0.5388 0.2736 0.3424 0.114 Uiso 1 1 calc R
C4_6 C 0.4574(10) 0.1118(9) 0.3892(11) 0.095(3) Uiso 1 1 d D
H4A_6 H 0.4332 0.1156 0.4165 0.114 Uiso 1 1 calc R
H4B_6 H 0.4301 0.0726 0.3499 0.114 Uiso 1 1 calc R
C5_6 C 0.5068(10) 0.1002(11) 0.4087(11) 0.095(3) Uiso 1 1 d D
H5A_6 H 0.5290 0.1348 0.4508 0.114 Uiso 1 1 calc R
H5B_6 H 0.5357 0.1068 0.3869 0.114 Uiso 1 1 calc R
C6_6 C 0.4905(14) 0.0311(11) 0.4019(11) 0.104(3) Uiso 1 1 d D
H6A_6 H 0.4593 -0.0042 0.3628 0.125 Uiso 1 1 calc R
H6B_6 H 0.5276 0.0225 0.4043 0.125 Uiso 1 1 calc R
C7_6 C 0.4666(15) 0.0275(14) 0.4471(12) 0.114(4) Uiso 1 1 d D
H7A_6 H 0.4487 -0.0194 0.4377 0.137 Uiso 1 1 calc R
H7B_6 H 0.4348 0.0441 0.4494 0.137 Uiso 1 1 calc R
H7C_6 H 0.5000 0.0555 0.4849 0.137 Uiso 1 1 calc R
C8_6 C 0.5161(14) 0.3509(9) 0.4453(10) 0.095(3) Uiso 1 1 d D
H8A_6 H 0.5330 0.3737 0.4248 0.114 Uiso 1 1 calc R
H8B_6 H 0.5460 0.3721 0.4844 0.114 Uiso 1 1 calc R
H8C_6 H 0.4779 0.3546 0.4495 0.114 Uiso 1 1 calc R
N1_7 N 0.1241(16) 0.8715(15) 0.3579(14) 0.245(8) Uiso 1 1 d D
C1_7 C 0.124(2) 0.8100(17) 0.3394(15) 0.245(8) Uiso 1 1 d D
H1_7 H 0.1342 0.7860 0.3058 0.293 Uiso 1 1 calc R
N2_7 N 0.108(2) 0.7886(17) 0.3753(14) 0.245(8) Uiso 1 1 d D
C2_7 C 0.109(2) 0.8842(19) 0.4062(18) 0.245(8) Uiso 1 1 d D
H2_7 H 0.1041 0.9239 0.4283 0.293 Uiso 1 1 calc R
C3_7 C 0.102(3) 0.839(2) 0.4219(17) 0.245(8) Uiso 1 1 d D
H3_7 H 0.0937 0.8403 0.4561 0.293 Uiso 1 1 calc R
C4_7 C 0.1557(16) 0.9207(18) 0.3388(18) 0.245(8) Uiso 1 1 d D
H4A_7 H 0.1268 0.9112 0.3030 0.293 Uiso 1 1 calc R
H4B_7 H 0.1669 0.9674 0.3703 0.293 Uiso 1 1 calc R
C5_7 C 0.2090(17) 0.9153(14) 0.3274(17) 0.245(8) Uiso 1 1 d D
H5A_7 H 0.1988 0.8889 0.2841 0.293 Uiso 1 1 calc R
H5B_7 H 0.2188 0.8885 0.3432 0.293 Uiso 1 1 calc R
C6_7 C 0.2665(16) 0.9793(15) 0.3510(14) 0.269(9) Uiso 1 1 d D
H6A_7 H 0.2635 0.9990 0.3258 0.323 Uiso 1 1 calc R
H6B_7 H 0.2710 1.0126 0.3913 0.323 Uiso 1 1 calc R
C7_7 C 0.3196(18) 0.965(3) 0.352(2) 0.293(10) Uiso 1 1 d D
H7A_7 H 0.3571 1.0073 0.3714 0.352 Uiso 1 1 calc R
H7B_7 H 0.3175 0.9364 0.3116 0.352 Uiso 1 1 calc R
H7C_7 H 0.3203 0.9414 0.3737 0.352 Uiso 1 1 calc R
C8_7 C 0.112(3) 0.732(2) 0.3763(19) 0.245(8) Uiso 1 1 d D
H8A_7 H 0.1041 0.7320 0.4113 0.293 Uiso 1 1 calc R
H8B_7 H 0.1534 0.7344 0.3775 0.293 Uiso 1 1 calc R
H8C_7 H 0.0815 0.6901 0.3409 0.293 Uiso 1 1 calc R
N1_8 N 0.6786(17) 0.593(2) 0.5646(17) 0.420(17) Uiso 1 1 d D
C1_8 C 0.7164(19) 0.636(2) 0.5515(17) 0.420(17) Uiso 1 1 d D
H1_8 H 0.7409 0.6255 0.5272 0.504 Uiso 1 1 calc R
N2_8 N 0.713(2) 0.694(2) 0.5781(15) 0.420(17) Uiso 1 1 d D
C2_8 C 0.655(2) 0.629(3) 0.599(2) 0.420(17) Uiso 1 1 d D
H2_8 H 0.6265 0.6115 0.6152 0.504 Uiso 1 1 calc R
C3_8 C 0.673(3) 0.691(3) 0.610(2) 0.420(17) Uiso 1 1 d D
H3_8 H 0.6614 0.7249 0.6330 0.504 Uiso 1 1 calc R
C4_8 C 0.670(2) 0.520(2) 0.542(3) 0.420(17) Uiso 1 1 d D
H4A_8 H 0.6508 0.5043 0.5665 0.504 Uiso 1 1 calc R
H4B_8 H 0.6411 0.4913 0.5012 0.504 Uiso 1 1 calc R
C5_8 C 0.725(3) 0.514(2) 0.544(4) 0.420(17) Uiso 1 1 d D
H5A_8 H 0.7545 0.5459 0.5843 0.504 Uiso 1 1 calc R
H5B_8 H 0.7428 0.5286 0.5179 0.504 Uiso 1 1 calc R
C6_8 C 0.722(3) 0.445(3) 0.525(5) 0.462(19) Uiso 1 1 d D
H6A_8 H 0.7132 0.4330 0.5555 0.554 Uiso 1 1 calc R
H6B_8 H 0.6887 0.4106 0.4876 0.554 Uiso 1 1 calc R
C7_8 C 0.780(4) 0.443(4) 0.519(5) 0.50(2) Uiso 1 1 d D
H7A_8 H 0.7766 0.3976 0.5065 0.605 Uiso 1 1 calc R
H7B_8 H 0.8127 0.4755 0.5571 0.605 Uiso 1 1 calc R
H7C_8 H 0.7890 0.4550 0.4898 0.605 Uiso 1 1 calc R
C8_8 C 0.747(3) 0.753(2) 0.575(3) 0.420(17) Uiso 1 1 d D
H8A_8 H 0.7426 0.7916 0.6050 0.504 Uiso 1 1 calc R
H8B_8 H 0.7296 0.7448 0.5362 0.504 Uiso 1 1 calc R
H8C_8 H 0.7901 0.7618 0.5834 0.504 Uiso 1 1 calc R
N1_9 N 0.0022(17) 0.0889(17) 0.3923(13) 0.325(13) Uiso 1 1 d D
C1_9 C 0.0359(16) 0.1546(18) 0.4364(15) 0.325(13) Uiso 1 1 d D
H1_9 H 0.0766 0.1727 0.4617 0.390 Uiso 1 1 calc R
N2_9 N 0.0032(18) 0.189(2) 0.4382(14) 0.325(13) Uiso 1 1 d D
C2_9 C -0.0501(17) 0.088(2) 0.3701(17) 0.325(13) Uiso 1 1 d D
H2_9 H -0.0831 0.0482 0.3382 0.390 Uiso 1 1 calc R
C3_9 C -0.0538(17) 0.146(3) 0.3946(19) 0.325(13) Uiso 1 1 d D
H3_9 H -0.0869 0.1562 0.3849 0.390 Uiso 1 1 calc R
C4_9 C 0.025(2) 0.034(2) 0.3763(19) 0.325(13) Uiso 1 1 d D
H4A_9 H 0.0413 0.0345 0.4124 0.390 Uiso 1 1 calc R
H4B_9 H -0.0109 -0.0104 0.3492 0.390 Uiso 1 1 calc R
C5_9 C 0.070(2) 0.042(3) 0.3494(19) 0.357(14) Uiso 1 1 d D
H5A_9 H 0.0829 0.0052 0.3417 0.429 Uiso 1 1 calc R
H5B_9 H 0.1062 0.0850 0.3782 0.429 Uiso 1 1 calc R
C6_9 C 0.054(3) 0.042(4) 0.292(3) 0.390(15) Uiso 1 1 d D
H6A_9 H 0.0089 0.0142 0.2712 0.468 Uiso 1 1 calc R
H6B_9 H 0.0637 0.0884 0.3014 0.468 Uiso 1 1 calc R
C7_9 C 0.087(4) 0.014(4) 0.256(3) 0.422(16) Uiso 1 1 d D
H7A_9 H 0.0698 0.0051 0.2161 0.507 Uiso 1 1 calc R
H7B_9 H 0.0842 -0.0275 0.2539 0.507 Uiso 1 1 calc R
H7C_9 H 0.1306 0.0471 0.2725 0.507 Uiso 1 1 calc R
C8_9 C 0.022(3) 0.259(2) 0.4782(19) 0.325(13) Uiso 1 1 d D
H8A_9 H -0.0053 0.2742 0.4636 0.390 Uiso 1 1 calc R
H8B_9 H 0.0644 0.2847 0.4815 0.390 Uiso 1 1 calc R
H8C_9 H 0.0210 0.2661 0.5169 0.390 Uiso 1 1 calc R
N1_10 N 0.1361(14) 0.9027(16) 1.0550(13) 0.320(12) Uiso 1 1 d D
C1_10 C 0.1185(16) 0.8480(17) 1.0001(14) 0.320(12) Uiso 1 1 d D
H1_10 H 0.1374 0.8179 0.9891 0.383 Uiso 1 1 calc R
N2_10 N 0.0714(15) 0.8434(16) 0.9649(14) 0.320(12) Uiso 1 1 d D
C2_10 C 0.097(2) 0.9280(19) 1.0488(16) 0.320(12) Uiso 1 1 d D
H2_10 H 0.0984 0.9672 1.0806 0.383 Uiso 1 1 calc R
C3_10 C 0.0563(19) 0.896(2) 0.9961(17) 0.320(12) Uiso 1 1 d D
H3_10 H 0.0248 0.9061 0.9828 0.383 Uiso 1 1 calc R
C4_10 C 0.1896(16) 0.923(2) 1.1061(13) 0.320(12) Uiso 1 1 d D
H4A_10 H 0.2096 0.8922 1.0918 0.383 Uiso 1 1 calc R
H4B_10 H 0.2203 0.9692 1.1204 0.383 Uiso 1 1 calc R
C5_10 C 0.1721(16) 0.921(3) 1.1530(17) 0.320(12) Uiso 1 1 d D
H5A_10 H 0.1405 0.8745 1.1380 0.383 Uiso 1 1 calc R
H5B_10 H 0.1525 0.9518 1.1672 0.383 Uiso 1 1 calc R
C6_10 C 0.223(2) 0.9389(19) 1.2050(16) 0.351(14) Uiso 1 1 d D
H6A_10 H 0.2074 0.9421 1.2378 0.422 Uiso 1 1 calc R
H6B_10 H 0.2376 0.9028 1.1936 0.422 Uiso 1 1 calc R
C7_10 C 0.274(2) 1.002(2) 1.2242(15) 0.383(15) Uiso 1 1 d D
H7A_10 H 0.2924 1.0269 1.2672 0.460 Uiso 1 1 calc R
H7B_10 H 0.2597 1.0289 1.2122 0.460 Uiso 1 1 calc R
H7C_10 H 0.3054 0.9935 1.2064 0.460 Uiso 1 1 calc R
C8_10 C 0.041(2) 0.793(2) 0.9042(14) 0.320(12) Uiso 1 1 d D
H8A_10 H 0.0198 0.8090 0.8841 0.383 Uiso 1 1 calc R
H8B_10 H 0.0111 0.7517 0.9005 0.383 Uiso 1 1 calc R
H8C_10 H 0.0716 0.7822 0.8861 0.383 Uiso 1 1 calc R
N1_11 N 0.2767(19) 0.384(2) 0.6661(17) 0.336(13) Uiso 1 1 d D
C1_11 C 0.246(3) 0.420(3) 0.6600(15) 0.336(13) Uiso 1 1 d D
H1_11 H 0.2447 0.4576 0.6912 0.404 Uiso 1 1 calc R
N2_11 N 0.217(3) 0.393(2) 0.6034(15) 0.336(13) Uiso 1 1 d D
C2_11 C 0.251(3) 0.3278(19) 0.614(2) 0.336(13) Uiso 1 1 d D
H2_11 H 0.2530 0.2871 0.6075 0.404 Uiso 1 1 calc R
C3_11 C 0.223(3) 0.333(3) 0.5716(16) 0.336(13) Uiso 1 1 d D
H3_11 H 0.2093 0.3031 0.5302 0.404 Uiso 1 1 calc R
C4_11 C 0.3380(18) 0.413(3) 0.7129(18) 0.336(13) Uiso 1 1 d D
H4A_11 H 0.3510 0.3771 0.7063 0.404 Uiso 1 1 calc R
H4B_11 H 0.3694 0.4476 0.7087 0.404 Uiso 1 1 calc R
C5_11 C 0.336(2) 0.444(3) 0.7703(18) 0.336(13) Uiso 1 1 d D
H5A_11 H 0.2986 0.4122 0.7714 0.404 Uiso 1 1 calc R
H5B_11 H 0.3297 0.4848 0.7785 0.404 Uiso 1 1 calc R
C6_11 C 0.391(3) 0.464(3) 0.8197(18) 0.370(14) Uiso 1 1 d D
H6A_11 H 0.4239 0.5069 0.8299 0.444 Uiso 1 1 calc R
H6B_11 H 0.3787 0.4697 0.8550 0.444 Uiso 1 1 calc R
C7_11 C 0.413(2) 0.412(2) 0.802(3) 0.404(16) Uiso 1 1 d D
H7A_11 H 0.4429 0.4212 0.8364 0.484 Uiso 1 1 calc R
H7B_11 H 0.4324 0.4125 0.7725 0.484 Uiso 1 1 calc R
H7C_11 H 0.3782 0.3679 0.7853 0.484 Uiso 1 1 calc R
C8_11 C 0.188(4) 0.420(3) 0.576(2) 0.336(13) Uiso 1 1 d D
H8A_11 H 0.1789 0.3937 0.5336 0.404 Uiso 1 1 calc R
H8B_11 H 0.2159 0.4670 0.5915 0.404 Uiso 1 1 calc R
H8C_11 H 0.1500 0.4169 0.5852 0.404 Uiso 1 1 calc R
N1_12 N 0.676(2) 0.631(2) 0.822(2) 0.358(14) Uiso 1 1 d D
C1_12 C 0.693(3) 0.591(2) 0.779(3) 0.358(14) Uiso 1 1 d D
H1_12 H 0.6916 0.5490 0.7715 0.430 Uiso 1 1 calc R
N2_12 N 0.712(2) 0.621(2) 0.750(2) 0.358(14) Uiso 1 1 d D
C2_12 C 0.690(3) 0.686(2) 0.818(3) 0.358(14) Uiso 1 1 d D
H2_12 H 0.6814 0.7218 0.8424 0.430 Uiso 1 1 calc R
C3_12 C 0.716(3) 0.687(2) 0.779(3) 0.358(14) Uiso 1 1 d D
H3_12 H 0.7340 0.7226 0.7723 0.430 Uiso 1 1 calc R
C4_12 C 0.634(3) 0.606(3) 0.853(3) 0.358(14) Uiso 1 1 d D
H4A_12 H 0.6543 0.6355 0.8958 0.430 Uiso 1 1 calc R
H4B_12 H 0.5952 0.6095 0.8424 0.430 Uiso 1 1 calc R
C5_12 C 0.621(3) 0.539(2) 0.837(2) 0.358(14) Uiso 1 1 d D
H5A_12 H 0.6597 0.5339 0.8388 0.430 Uiso 1 1 calc R
H5B_12 H 0.5936 0.5091 0.7952 0.430 Uiso 1 1 calc R
C6_12 C 0.590(3) 0.514(3) 0.874(3) 0.394(16) Uiso 1 1 d D
H6A_12 H 0.5737 0.5456 0.8963 0.473 Uiso 1 1 calc R
H6B_12 H 0.5557 0.4693 0.8472 0.473 Uiso 1 1 calc R
C7_12 C 0.633(4) 0.511(4) 0.914(2) 0.430(17) Uiso 1 1 d D
H7A_12 H 0.6259 0.5260 0.9513 0.516 Uiso 1 1 calc R
H7B_12 H 0.6755 0.5396 0.9195 0.516 Uiso 1 1 calc R
H7C_12 H 0.6279 0.4640 0.8969 0.516 Uiso 1 1 calc R
C8_12 C 0.742(3) 0.601(3) 0.707(3) 0.358(14) Uiso 1 1 d D
H8A_12 H 0.7516 0.6318 0.6923 0.430 Uiso 1 1 calc R
H8B_12 H 0.7149 0.5550 0.6746 0.430 Uiso 1 1 calc R
H8C_12 H 0.7803 0.6016 0.7257 0.430 Uiso 1 1 calc R
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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
Se1 Sn1 Se5 113.77(12) . .
Se1 Sn1 Se4 131.39(12) . .
Se5 Sn1 Se4 114.14(10) . .
Se1 Sn1 Se3 91.52(10) . .
Se5 Sn1 Se3 98.57(11) . .
Se4 Sn1 Se3 89.18(12) . .
Se1 Sn1 Se2 87.05(10) . .
Se5 Sn1 Se2 86.79(11) . .
Se4 Sn1 Se2 87.85(12) . .
Se3 Sn1 Se2 174.57(12) . .
Se7 Sn2 Se6 116.81(13) . .
Se7 Sn2 Se4 129.71(12) . .
Se6 Sn2 Se4 112.69(12) . .
Se7 Sn2 Se3 92.39(11) . .
Se6 Sn2 Se3 98.04(11) . .
Se4 Sn2 Se3 89.06(11) . .
Se7 Sn2 Se8 86.30(11) . .
Se6 Sn2 Se8 85.66(11) . .
Se4 Sn2 Se8 89.09(12) . .
Se3 Sn2 Se8 176.27(12) . .
Se9 Sn3 Se5 118.12(14) . .
Se9 Sn3 Se6 117.19(15) . .
Se5 Sn3 Se6 112.96(13) . .
Se9 Sn3 Se10 98.46(12) . .
Se5 Sn3 Se10 103.86(13) . .
Se6 Sn3 Se10 102.46(12) . .
Se9 Sn4 Se12 125.29(13) . .
Se9 Sn4 Se11 120.07(13) . .
Se12 Sn4 Se11 113.24(11) . .
Se9 Sn4 Se10 91.38(11) . .
Se12 Sn4 Se10 96.04(11) . .
Se11 Sn4 Se10 94.51(10) . .
Se9 Sn4 Se13 83.04(10) . .
Se12 Sn4 Se13 87.86(10) . .
Se11 Sn4 Se13 87.65(10) . .
Se10 Sn4 Se13 174.36(10) . .
Se15 Sn5 Se11 115.29(11) . .
Se15 Sn5 Se16 123.45(11) . .
Se11 Sn5 Se16 121.12(11) . .
Se15 Sn5 Se13 89.84(10) . .
Se11 Sn5 Se13 91.65(10) . .
Se16 Sn5 Se13 92.16(10) . .
Se15 Sn5 Se14 93.19(10) . .
Se11 Sn5 Se14 86.24(10) . .
Se16 Sn5 Se14 86.92(10) . .
Se13 Sn5 Se14 176.84(11) . .
Se17 Sn6 Se12 116.83(12) . .
Se17 Sn6 Se15 125.39(11) . .
Se12 Sn6 Se15 117.78(10) . .
Se17 Sn6 Se13 89.18(9) . .
Se12 Sn6 Se13 91.39(10) . .
Se15 Sn6 Se13 88.92(10) . .
Se17 Sn6 Se18 88.24(10) . .
Se12 Sn6 Se18 91.75(11) . .
Se15 Sn6 Se18 90.77(11) . .
Se13 Sn6 Se18 176.61(11) . .
Se2A Sn7 Se23 113.3(6) . .
Se2A Sn7 Se25 112.3(7) . .
Se23 Sn7 Se25 115.38(14) . .
Se2A Sn7 Se26 38.6(6) . .
Se23 Sn7 Se26 125.04(15) . .
Se25 Sn7 Se26 119.31(15) . .
Se2A Sn7 Se24 124.9(6) . .
Se23 Sn7 Se24 92.50(13) . .
Se25 Sn7 Se24 96.67(11) . .
Se26 Sn7 Se24 86.49(13) . .
Se2A Sn7 Se22 51.9(6) . .
Se23 Sn7 Se22 87.03(11) . .
Se25 Sn7 Se22 87.20(13) . .
Se26 Sn7 Se22 90.45(14) . .
Se24 Sn7 Se22 175.91(15) . .
Se29 Sn8 Se28 120.19(17) . .
Se29 Sn8 Se25 120.06(17) . .
Se28 Sn8 Se25 111.52(16) . .
Se29 Sn8 Se27 96.41(14) . .
Se28 Sn8 Se27 100.51(15) . .
Se25 Sn8 Se27 102.19(14) . .
Se28 Sn9 Se26 111.59(16) . .
Se28 Sn9 Se31 117.58(13) . .
Se26 Sn9 Se31 130.78(14) . .
Se28 Sn9 Se24 96.68(13) . .
Se26 Sn9 Se24 87.40(13) . .
Se31 Sn9 Se24 88.89(12) . .
Se28 Sn9 Se30 87.12(13) . .
Se26 Sn9 Se30 94.16(14) . .
Se31 Sn9 Se30 86.54(11) . .
Se24 Sn9 Se30 175.05(14) . .
Se28 Sn9 Se2B 123.5(6) . .
Se26 Sn9 Se2B 24.0(6) . .
Se31 Sn9 Se2B 114.3(6) . .
Se24 Sn9 Se2B 105.4(6) . .
Se30 Sn9 Se2B 74.9(6) . .
Se29 Sn10 Se32 118.66(13) . .
Se29 Sn10 Se33 124.15(14) . .
Se32 Sn10 Se33 113.82(12) . .
Se29 Sn10 Se27 93.00(14) . .
Se32 Sn10 Se27 99.19(13) . .
Se33 Sn10 Se27 96.46(13) . .
Se29 Sn10 Se34 79.70(14) . .
Se32 Sn10 Se34 86.82(11) . .
Se33 Sn10 Se34 85.54(12) . .
Se27 Sn10 Se34 172.20(12) . .
Se3A Sn11 Se3C 100.3(14) . .
Se3A Sn11 Se33 111.1(12) . .
Se3C Sn11 Se33 120.7(10) . .
Se3A Sn11 Se36 72.2(11) . .
Se3C Sn11 Se36 32.6(9) . .
Se33 Sn11 Se36 116.38(13) . .
Se3A Sn11 Se37 90.8(11) . .
Se3C Sn11 Se37 113.4(10) . .
Se33 Sn11 Se37 115.00(12) . .
Se36 Sn11 Se37 128.61(14) . .
Se3A Sn11 Se34 21.4(11) . .
Se3C Sn11 Se34 119.9(9) . .
Se33 Sn11 Se34 92.12(12) . .
Se36 Sn11 Se34 89.11(11) . .
Se37 Sn11 Se34 90.25(12) . .
Se3A Sn11 Se35 156.5(11) . .
Se3C Sn11 Se35 59.8(9) . .
Se33 Sn11 Se35 90.91(13) . .
Se36 Sn11 Se35 91.18(11) . .
Se37 Sn11 Se35 86.81(11) . .
Se34 Sn11 Se35 176.46(16) . .
Se3A Sn12 Se36 71.1(10) . .
Se3A Sn12 Se32 110.7(11) . .
Se36 Sn12 Se32 114.77(12) . .
Se3A Sn12 Se39 89.3(10) . .
Se36 Sn12 Se39 122.36(12) . .
Se32 Sn12 Se39 122.86(11) . .
Se3A Sn12 Se34 21.7(10) . .
Se36 Sn12 Se34 89.25(11) . .
Se32 Sn12 Se34 92.68(12) . .
Se39 Sn12 Se34 89.17(11) . .
Se3A Sn12 Se38 160.2(11) . .
Se36 Sn12 Se38 94.91(11) . .
Se32 Sn12 Se38 87.69(11) . .
Se39 Sn12 Se38 86.65(10) . .
Se34 Sn12 Se38 175.24(12) . .
Se3A Sn12 Se3B 95.1(13) . .
Se36 Sn12 Se3B 29.6(8) . .
Se32 Sn12 Se3B 122.5(9) . .
Se39 Sn12 Se3B 107.3(8) . .
Se34 Sn12 Se3B 115.8(8) . .
Se38 Sn12 Se3B 67.8(8) . .
Se47 Sn13 Se46 115.65(11) . .
Se47 Sn13 Se44 122.93(11) . .
Se46 Sn13 Se44 121.40(11) . .
Se47 Sn13 Se45 91.46(9) . .
Se46 Sn13 Se45 89.62(9) . .
Se44 Sn13 Se45 90.04(9) . .
Se47 Sn13 Se43 86.78(9) . .
Se46 Sn13 Se43 95.27(10) . .
Se44 Sn13 Se43 87.08(9) . .
Se45 Sn13 Se43 175.10(12) . .
Se51 Sn14 Se47 118.60(12) . .
Se51 Sn14 Se48 125.79(11) . .
Se47 Sn14 Se48 113.84(12) . .
Se51 Sn14 Se52 91.27(12) . .
Se47 Sn14 Se52 95.28(10) . .
Se48 Sn14 Se52 96.87(11) . .
Se51 Sn14 Se45 81.84(10) . .
Se47 Sn14 Se45 87.49(9) . .
Se48 Sn14 Se45 87.76(10) . .
Se52 Sn14 Se45 173.08(12) . .
Se46 Sn15 Se48 118.02(10) . .
Se46 Sn15 Se50 126.03(11) . .
Se48 Sn15 Se50 115.92(10) . .
Se46 Sn15 Se45 90.18(10) . .
Se48 Sn15 Se45 92.35(11) . .
Se50 Sn15 Se45 89.34(10) . .
Se46 Sn15 Se49 88.55(10) . .
Se48 Sn15 Se49 92.77(11) . .
Se50 Sn15 Se49 87.27(10) . .
Se45 Sn15 Se49 174.72(12) . .
Se51 Sn16 Se54 118.70(12) . .
Se51 Sn16 Se53 116.13(13) . .
Se54 Sn16 Se53 112.33(14) . .
Se51 Sn16 Se52 97.78(14) . .
Se54 Sn16 Se52 106.44(13) . .
Se53 Sn16 Se52 102.17(12) . .
Se53 Sn17 Se58 114.45(12) . .
Se53 Sn17 Se55 116.20(11) . .
Se58 Sn17 Se55 129.07(13) . .
Se53 Sn17 Se56 97.21(12) . .
Se58 Sn17 Se56 89.02(10) . .
Se55 Sn17 Se56 89.73(10) . .
Se53 Sn17 Se57 86.56(11) . .
Se58 Sn17 Se57 91.33(11) . .
Se55 Sn17 Se57 86.71(10) . .
Se56 Sn17 Se57 175.69(13) . .
Se54 Sn18 Se60 117.17(13) . .
Se54 Sn18 Se58 114.97(12) . .
Se60 Sn18 Se58 126.99(14) . .
Se54 Sn18 Se56 98.30(12) . .
Se60 Sn18 Se56 91.64(10) . .
Se58 Sn18 Se56 89.88(11) . .
Se54 Sn18 Se59 88.26(12) . .
Se60 Sn18 Se59 86.21(10) . .
Se58 Sn18 Se59 86.41(12) . .
Se56 Sn18 Se59 173.36(15) . .
Se18 Ge1 Se19 107.51(13) . .
Se18 Ge1 Se20 108.10(16) . .
Se19 Ge1 Se20 111.53(16) . .
Se18 Ge1 Se17 102.93(14) . .
Se19 Ge1 Se17 112.73(15) . .
Se20 Ge1 Se17 113.40(14) . .
Se22 Ge2 Se23 104.89(16) . .
Se22 Ge2 Se20 108.90(18) . .
Se23 Ge2 Se20 110.63(19) . .
Se22 Ge2 Se21 106.2(2) . .
Se23 Ge2 Se21 113.74(17) . .
Se20 Ge2 Se21 112.04(14) . .
Se57 Ge3 Se19 109.56(14) 2_667 .
Se57 Ge3 Se21 108.26(16) 2_667 .
Se19 Ge3 Se21 110.44(15) . .
Se57 Ge3 Se55 103.58(14) 2_667 2_667
Se19 Ge3 Se55 113.43(15) . 2_667
Se21 Ge3 Se55 111.24(15) . 2_667
Se38 Ge4 Se40 108.76(16) . .
Se38 Ge4 Se41 107.27(14) . .
Se40 Ge4 Se41 112.58(13) . .
Se38 Ge4 Se39 102.68(14) . .
Se40 Ge4 Se39 114.28(14) . .
Se41 Ge4 Se39 110.55(16) . .
Se43 Ge5 Se44 103.61(12) . .
Se43 Ge5 Se42 108.15(13) . .
Se44 Ge5 Se42 114.00(15) . .
Se43 Ge5 Se40 106.42(15) . .
Se44 Ge5 Se40 111.20(14) . .
Se42 Ge5 Se40 112.71(13) . .
Se14 Ge6 Se42 107.94(14) 2_667 .
Se14 Ge6 Se41 108.34(14) 2_667 .
Se42 Ge6 Se41 112.71(16) . .
Se14 Ge6 Se16 103.02(15) 2_667 2_667
Se42 Ge6 Se16 110.56(14) . 2_667
Se41 Ge6 Se16 113.64(14) . 2_667
Se59 Ge7 Se62 107.61(18) . .
Se59 Ge7 Se60 104.17(13) . .
Se62 Ge7 Se60 113.19(17) . .
Se59 Ge7 Se61 108.18(17) . .
Se62 Ge7 Se61 111.17(14) . .
Se60 Ge7 Se61 112.06(17) . .
Se8 Ge8 Se61 108.19(18) . .
Se8 Ge8 Se63 108.45(17) . .
Se61 Ge8 Se63 112.20(17) . .
Se8 Ge8 Se7 103.54(16) . .
Se61 Ge8 Se7 111.04(15) . .
Se63 Ge8 Se7 112.92(18) . .
Se35 Ge9 Se62 107.40(19) 2_667 .
Se35 Ge9 Se37 103.89(16) 2_667 2_667
Se62 Ge9 Se37 114.10(14) . 2_667
Se35 Ge9 Se63 110.93(16) 2_667 .
Se62 Ge9 Se63 110.02(16) . .
Se37 Ge9 Se63 110.32(18) 2_667 .
Se2 Ge10 Se66 108.87(16) . .
Se2 Ge10 Se1 103.68(16) . .
Se66 Ge10 Se1 110.65(15) . .
Se2 Ge10 Se64 107.35(16) . .
Se66 Ge10 Se64 112.76(16) . .
Se1 Ge10 Se64 112.99(16) . .
Se30 Ge11 Se31 103.47(16) . .
Se30 Ge11 Se64 108.12(15) . .
Se31 Ge11 Se64 112.44(17) . .
Se30 Ge11 Se65 108.37(16) . .
Se31 Ge11 Se65 113.24(14) . .
Se64 Ge11 Se65 110.76(15) . .
Se49 Ge12 Se66 107.19(14) . .
Se49 Ge12 Se50 103.78(13) . .
Se66 Ge12 Se50 112.34(15) . .
Se49 Ge12 Se65 108.03(14) . .
Se66 Ge12 Se65 111.09(14) . .
Se50 Ge12 Se65 113.85(14) . .
Ge10 Se1 Sn1 86.81(11) . .
Ge10 Se2 Sn1 82.31(12) . .
Sn2 Se3 Sn1 84.38(10) . .
Sn1 Se4 Sn2 87.48(11) . .
Sn3 Se5 Sn1 98.08(12) . .
Sn3 Se6 Sn2 99.09(11) . .
Ge8 Se7 Sn2 87.07(12) . .
Ge8 Se8 Sn2 82.68(12) . .
Sn3 Se9 Sn4 87.28(10) . .
Sn3 Se10 Sn4 82.33(9) . .
Sn4 Se11 Sn5 94.13(10) . .
Sn4 Se12 Sn6 93.89(11) . .
Sn5 Se13 Sn6 84.55(9) . .
Sn5 Se13 Sn4 83.32(8) . .
Sn6 Se13 Sn4 82.60(9) . .
Ge6 Se14 Sn5 81.41(10) 2_667 .
Sn5 Se15 Sn6 89.80(10) . .
Ge6 Se16 Sn5 84.87(10) 2_667 .
Ge1 Se17 Sn6 85.19(10) . .
Ge1 Se18 Sn6 82.68(10) . .
Ge3 Se19 Ge1 99.75(12) . .
Ge2 Se20 Ge1 101.86(15) . .
Ge3 Se21 Ge2 102.18(16) . .
Se2A Se22 Ge2 109.3(7) . .
Se2A Se22 Sn7 53.6(6) . .
Ge2 Se22 Sn7 81.69(15) . .
Ge2 Se23 Sn7 86.35(14) . .
Sn7 Se24 Sn9 85.71(13) . .
Sn8 Se25 Sn7 96.33(13) . .
Se2B Se26 Se2A 121.7(15) . .
Se2B Se26 Sn9 91.4(13) . .
Se2A Se26 Sn9 145.2(8) . .
Se2B Se26 Sn7 164.5(15) . .
Se2A Se26 Sn7 62.2(8) . .
Sn9 Se26 Sn7 89.05(14) . .
Se26 Se2A Se22 153.5(13) . .
Se26 Se2A Sn7 79.2(9) . .
Se22 Se2A Sn7 74.5(7) . .
Se26 Se2A Se2B 23.3(7) . .
Se22 Se2A Se2B 174.6(14) . .
Sn7 Se2A Se2B 101.4(11) . .
Se26 Se2B Se2A 35.1(11) . .
Se26 Se2B Sn9 64.6(11) . .
Se2A Se2B Sn9 99.1(11) . .
Sn8 Se27 Sn10 82.44(13) . .
Sn8 Se28 Sn9 99.07(14) . .
Sn8 Se29 Sn10 88.15(16) . .
Ge11 Se30 Sn9 83.07(14) . .
Ge11 Se31 Sn9 86.75(14) . .
Sn10 Se32 Sn12 95.61(12) . .
Sn10 Se33 Sn11 95.70(12) . .
Se3A Se34 Sn11 54(2) . .
Se3A Se34 Sn12 60(2) . .
Sn11 Se34 Sn12 84.54(11) . .
Se3A Se34 Sn10 121(3) . .
Sn11 Se34 Sn10 82.00(11) . .
Sn12 Se34 Sn10 81.55(11) . .
Se34 Se3A Sn11 104(3) . .
Se34 Se3A Sn12 99(3) . .
Sn11 Se3A Sn12 103.6(17) . .
Ge9 Se35 Se3C 111.0(9) 2_667 .
Ge9 Se35 Sn11 82.92(13) 2_667 .
Se3C Se35 Sn11 53.5(7) . .
Se3B Se36 Se3C 116(2) . .
Se3B Se36 Sn12 85.7(14) . .
Se3C Se36 Sn12 158.4(13) . .
Se3B Se36 Sn11 173.4(16) . .
Se3C Se36 Sn11 68.2(13) . .
Sn12 Se36 Sn11 90.24(10) . .
Se36 Se3B Se3C 32.3(12) . .
Se36 Se3B Sn12 64.7(12) . .
Se3C Se3B Sn12 97.1(14) . .
Se36 Se3C Se3B 31.8(12) . .
Se36 Se3C Sn11 79.2(14) . .
Se3B Se3C Sn11 110.8(17) . .
Se36 Se3C Se35 142(2) . .
Se3B Se3C Se35 167(2) . .
Sn11 Se3C Se35 66.7(9) . .
Ge9 Se37 Sn11 86.16(13) 2_667 .
Ge4 Se38 Sn12 82.73(12) . .
Ge4 Se39 Sn12 85.62(11) . .
Ge4 Se40 Ge5 100.87(14) . .
Ge4 Se41 Ge6 101.13(13) . .
Ge6 Se42 Ge5 100.46(12) . .
Ge5 Se43 Sn13 81.51(10) . .
Ge5 Se44 Sn13 84.41(11) . .
Sn15 Se45 Sn13 83.61(9) . .
Sn15 Se45 Sn14 81.96(9) . .
Sn13 Se45 Sn14 82.64(8) . .
Sn15 Se46 Sn13 89.59(11) . .
Sn14 Se47 Sn13 94.68(10) . .
Sn14 Se48 Sn15 93.33(10) . .
Ge12 Se49 Sn15 82.15(11) . .
Ge12 Se50 Sn15 84.65(11) . .
Sn16 Se51 Sn14 87.53(11) . .
Sn16 Se52 Sn14 82.97(11) . .
Sn16 Se53 Sn17 100.24(11) . .
Sn16 Se54 Sn18 99.25(12) . .
Ge3 Se55 Sn17 86.18(11) 2_667 .
Sn18 Se56 Sn17 83.42(10) . .
Ge3 Se57 Sn17 82.61(11) 2_667 .
Sn17 Se58 Sn18 87.08(12) . .
Ge7 Se59 Sn18 81.93(12) . .
Ge7 Se60 Sn18 87.14(12) . .
Ge8 Se61 Ge7 102.02(15) . .
Ge7 Se62 Ge9 102.33(16) . .
Ge8 Se63 Ge9 101.69(13) . .
Ge11 Se64 Ge10 101.47(14) . .
Ge11 Se65 Ge12 100.52(14) . .
Ge12 Se66 Ge10 102.24(14) . .
C2_1 N1_1 C1_1 103.9(12) . .
C2_1 N1_1 C4_1 132.0(14) . .
C1_1 N1_1 C4_1 123.7(13) . .
N2_1 C1_1 N1_1 108.2(13) . .
N2_1 C1_1 H1_1 125.9 . .
N1_1 C1_1 H1_1 125.9 . .
C1_1 N2_1 C3_1 109.7(13) . .
C1_1 N2_1 C8_1 123.9(14) . .
C3_1 N2_1 C8_1 126.4(13) . .
C3_1 C2_1 N1_1 114.5(15) . .
C3_1 C2_1 H2_1 122.8 . .
N1_1 C2_1 H2_1 122.8 . .
C2_1 C3_1 N2_1 101.6(13) . .
C2_1 C3_1 H3_1 129.2 . .
N2_1 C3_1 H3_1 129.2 . .
C5_1 C4_1 N1_1 111.4(12) . .
C5_1 C4_1 H4A_1 109.3 . .
N1_1 C4_1 H4A_1 109.3 . .
C5_1 C4_1 H4B_1 109.3 . .
N1_1 C4_1 H4B_1 109.3 . .
H4A_1 C4_1 H4B_1 108.0 . .
C4_1 C5_1 C6_1 113.2(13) . .
C4_1 C5_1 H5A_1 108.9 . .
C6_1 C5_1 H5A_1 108.9 . .
C4_1 C5_1 H5B_1 108.9 . .
C6_1 C5_1 H5B_1 108.9 . .
H5A_1 C5_1 H5B_1 107.7 . .
C7_1 C6_1 C5_1 110.5(14) . .
C7_1 C6_1 H6A_1 109.5 . .
C5_1 C6_1 H6A_1 109.5 . .
C7_1 C6_1 H6B_1 109.5 . .
C5_1 C6_1 H6B_1 109.5 . .
H6A_1 C6_1 H6B_1 108.1 . .
C6_1 C7_1 H7A_1 109.5 . .
C6_1 C7_1 H7B_1 109.5 . .
H7A_1 C7_1 H7B_1 109.5 . .
C6_1 C7_1 H7C_1 109.5 . .
H7A_1 C7_1 H7C_1 109.5 . .
H7B_1 C7_1 H7C_1 109.5 . .
N2_1 C8_1 H8A_1 109.5 . .
N2_1 C8_1 H8B_1 109.5 . .
H8A_1 C8_1 H8B_1 109.5 . .
N2_1 C8_1 H8C_1 109.5 . .
H8A_1 C8_1 H8C_1 109.5 . .
H8B_1 C8_1 H8C_1 109.5 . .
C2_2 N1_2 C1_2 104.3(12) . .
C2_2 N1_2 C4_2 131.5(13) . .
C1_2 N1_2 C4_2 124.1(13) . .
N2_2 C1_2 N1_2 108.4(13) . .
N2_2 C1_2 H1_2 125.8 . .
N1_2 C1_2 H1_2 125.8 . .
C1_2 N2_2 C3_2 109.7(12) . .
C1_2 N2_2 C8_2 125.9(14) . .
C3_2 N2_2 C8_2 124.4(13) . .
C3_2 C2_2 N1_2 114.9(14) . .
C3_2 C2_2 H2_2 122.5 . .
N1_2 C2_2 H2_2 122.5 . .
C2_2 C3_2 N2_2 102.6(12) . .
C2_2 C3_2 H3_2 128.7 . .
N2_2 C3_2 H3_2 128.7 . .
C5_2 C4_2 N1_2 111.6(12) . .
C5_2 C4_2 H4A_2 109.3 . .
N1_2 C4_2 H4A_2 109.3 . .
C5_2 C4_2 H4B_2 109.3 . .
N1_2 C4_2 H4B_2 109.3 . .
H4A_2 C4_2 H4B_2 108.0 . .
C4_2 C5_2 C6_2 114.6(13) . .
C4_2 C5_2 H5A_2 108.6 . .
C6_2 C5_2 H5A_2 108.6 . .
C4_2 C5_2 H5B_2 108.6 . .
C6_2 C5_2 H5B_2 108.6 . .
H5A_2 C5_2 H5B_2 107.6 . .
C7_2 C6_2 C5_2 109.5(15) . .
C7_2 C6_2 H6A_2 109.8 . .
C5_2 C6_2 H6A_2 109.8 . .
C7_2 C6_2 H6B_2 109.8 . .
C5_2 C6_2 H6B_2 109.8 . .
H6A_2 C6_2 H6B_2 108.2 . .
C6_2 C7_2 H7A_2 109.5 . .
C6_2 C7_2 H7B_2 109.5 . .
H7A_2 C7_2 H7B_2 109.5 . .
C6_2 C7_2 H7C_2 109.5 . .
H7A_2 C7_2 H7C_2 109.5 . .
H7B_2 C7_2 H7C_2 109.5 . .
N2_2 C8_2 H8A_2 109.5 . .
N2_2 C8_2 H8B_2 109.5 . .
H8A_2 C8_2 H8B_2 109.5 . .
N2_2 C8_2 H8C_2 109.5 . .
H8A_2 C8_2 H8C_2 109.5 . .
H8B_2 C8_2 H8C_2 109.5 . .
C2_3 N1_3 C1_3 103.9(12) . .
C2_3 N1_3 C4_3 132.5(13) . .
C1_3 N1_3 C4_3 123.3(12) . .
N2_3 C1_3 N1_3 108.6(13) . .
N2_3 C1_3 H1_3 125.7 . .
N1_3 C1_3 H1_3 125.7 . .
C1_3 N2_3 C3_3 109.6(12) . .
C1_3 N2_3 C8_3 125.9(13) . .
C3_3 N2_3 C8_3 124.4(13) . .
C3_3 C2_3 N1_3 115.4(14) . .
C3_3 C2_3 H2_3 122.3 . .
N1_3 C2_3 H2_3 122.3 . .
C2_3 C3_3 N2_3 102.4(12) . .
C2_3 C3_3 H3_3 128.8 . .
N2_3 C3_3 H3_3 128.8 . .
C5_3 C4_3 N1_3 111.5(13) . .
C5_3 C4_3 H4A_3 109.3 . .
N1_3 C4_3 H4A_3 109.3 . .
C5_3 C4_3 H4B_3 109.3 . .
N1_3 C4_3 H4B_3 109.3 . .
H4A_3 C4_3 H4B_3 108.0 . .
C4_3 C5_3 C6_3 115.1(14) . .
C4_3 C5_3 H5A_3 108.5 . .
C6_3 C5_3 H5A_3 108.5 . .
C4_3 C5_3 H5B_3 108.5 . .
C6_3 C5_3 H5B_3 108.5 . .
H5A_3 C5_3 H5B_3 107.5 . .
C7_3 C6_3 C5_3 110.2(15) . .
C7_3 C6_3 H6A_3 109.6 . .
C5_3 C6_3 H6A_3 109.6 . .
C7_3 C6_3 H6B_3 109.6 . .
C5_3 C6_3 H6B_3 109.6 . .
H6A_3 C6_3 H6B_3 108.1 . .
C6_3 C7_3 H7A_3 109.5 . .
C6_3 C7_3 H7B_3 109.5 . .
H7A_3 C7_3 H7B_3 109.5 . .
C6_3 C7_3 H7C_3 109.5 . .
H7A_3 C7_3 H7C_3 109.5 . .
H7B_3 C7_3 H7C_3 109.5 . .
N2_3 C8_3 H8A_3 109.5 . .
N2_3 C8_3 H8B_3 109.5 . .
H8A_3 C8_3 H8B_3 109.5 . .
N2_3 C8_3 H8C_3 109.5 . .
H8A_3 C8_3 H8C_3 109.5 . .
H8B_3 C8_3 H8C_3 109.5 . .
C2_4 N1_4 C1_4 102.7(13) . .
C2_4 N1_4 C4_4 131.6(15) . .
C1_4 N1_4 C4_4 125.7(14) . .
N2_4 C1_4 N1_4 109.6(13) . .
N2_4 C1_4 H1_4 125.2 . .
N1_4 C1_4 H1_4 125.2 . .
C1_4 N2_4 C3_4 109.1(13) . .
C1_4 N2_4 C8_4 128.3(15) . .
C3_4 N2_4 C8_4 122.5(14) . .
C3_4 C2_4 N1_4 116.2(15) . .
C3_4 C2_4 H2_4 121.9 . .
N1_4 C2_4 H2_4 121.9 . .
C2_4 C3_4 N2_4 101.9(13) . .
C2_4 C3_4 H3_4 129.0 . .
N2_4 C3_4 H3_4 129.0 . .
C5_4 C4_4 N1_4 114.8(14) . .
C5_4 C4_4 H4A_4 108.6 . .
N1_4 C4_4 H4A_4 108.6 . .
C5_4 C4_4 H4B_4 108.6 . .
N1_4 C4_4 H4B_4 108.6 . .
H4A_4 C4_4 H4B_4 107.6 . .
C4_4 C5_4 C6_4 119.0(14) . .
C4_4 C5_4 H5A_4 107.6 . .
C6_4 C5_4 H5A_4 107.6 . .
C4_4 C5_4 H5B_4 107.6 . .
C6_4 C5_4 H5B_4 107.6 . .
H5A_4 C5_4 H5B_4 107.0 . .
C7_4 C6_4 C5_4 111.9(16) . .
C7_4 C6_4 H6A_4 109.2 . .
C5_4 C6_4 H6A_4 109.2 . .
C7_4 C6_4 H6B_4 109.2 . .
C5_4 C6_4 H6B_4 109.2 . .
H6A_4 C6_4 H6B_4 107.9 . .
C6_4 C7_4 H7A_4 109.5 . .
C6_4 C7_4 H7B_4 109.5 . .
H7A_4 C7_4 H7B_4 109.5 . .
C6_4 C7_4 H7C_4 109.5 . .
H7A_4 C7_4 H7C_4 109.5 . .
H7B_4 C7_4 H7C_4 109.5 . .
N2_4 C8_4 H8A_4 109.5 . .
N2_4 C8_4 H8B_4 109.5 . .
H8A_4 C8_4 H8B_4 109.5 . .
N2_4 C8_4 H8C_4 109.5 . .
H8A_4 C8_4 H8C_4 109.5 . .
H8B_4 C8_4 H8C_4 109.5 . .
C2_5 N1_5 C1_5 103.7(12) . .
C2_5 N1_5 C4_5 131.7(14) . .
C1_5 N1_5 C4_5 123.9(13) . .
N2_5 C1_5 N1_5 108.4(13) . .
N2_5 C1_5 H1_5 125.8 . .
N1_5 C1_5 H1_5 125.8 . .
C1_5 N2_5 C3_5 110.0(13) . .
C1_5 N2_5 C8_5 126.1(16) . .
C3_5 N2_5 C8_5 123.9(15) . .
C3_5 C2_5 N1_5 116.4(15) . .
C3_5 C2_5 H2_5 121.8 . .
N1_5 C2_5 H2_5 121.8 . .
C2_5 C3_5 N2_5 101.5(13) . .
C2_5 C3_5 H3_5 129.2 . .
N2_5 C3_5 H3_5 129.2 . .
C5_5 C4_5 N1_5 112.6(13) . .
C5_5 C4_5 H4A_5 109.1 . .
N1_5 C4_5 H4A_5 109.1 . .
C5_5 C4_5 H4B_5 109.1 . .
N1_5 C4_5 H4B_5 109.1 . .
H4A_5 C4_5 H4B_5 107.8 . .
C4_5 C5_5 C6_5 117.6(14) . .
C4_5 C5_5 H5A_5 107.9 . .
C6_5 C5_5 H5A_5 107.9 . .
C4_5 C5_5 H5B_5 107.9 . .
C6_5 C5_5 H5B_5 107.9 . .
H5A_5 C5_5 H5B_5 107.2 . .
C7_5 C6_5 C5_5 110.1(14) . .
C7_5 C6_5 H6A_5 109.6 . .
C5_5 C6_5 H6A_5 109.6 . .
C7_5 C6_5 H6B_5 109.6 . .
C5_5 C6_5 H6B_5 109.6 . .
H6A_5 C6_5 H6B_5 108.2 . .
C6_5 C7_5 H7A_5 109.5 . .
C6_5 C7_5 H7B_5 109.5 . .
H7A_5 C7_5 H7B_5 109.5 . .
C6_5 C7_5 H7C_5 109.5 . .
H7A_5 C7_5 H7C_5 109.5 . .
H7B_5 C7_5 H7C_5 109.5 . .
N2_5 C8_5 H8A_5 109.5 . .
N2_5 C8_5 H8B_5 109.5 . .
H8A_5 C8_5 H8B_5 109.5 . .
N2_5 C8_5 H8C_5 109.5 . .
H8A_5 C8_5 H8C_5 109.5 . .
H8B_5 C8_5 H8C_5 109.5 . .
C2_6 N1_6 C1_6 103.4(12) . .
C2_6 N1_6 C4_6 132.2(14) . .
C1_6 N1_6 C4_6 124.4(13) . .
N2_6 C1_6 N1_6 109.0(13) . .
N2_6 C1_6 H1_6 125.5 . .
N1_6 C1_6 H1_6 125.5 . .
C1_6 N2_6 C3_6 109.2(13) . .
C1_6 N2_6 C8_6 126.2(14) . .
C3_6 N2_6 C8_6 124.6(14) . .
C3_6 C2_6 N1_6 115.3(14) . .
C3_6 C2_6 H2_6 122.3 . .
N1_6 C2_6 H2_6 122.3 . .
C2_6 C3_6 N2_6 102.5(13) . .
C2_6 C3_6 H3_6 128.7 . .
N2_6 C3_6 H3_6 128.7 . .
C5_6 C4_6 N1_6 112.5(13) . .
C5_6 C4_6 H4A_6 109.1 . .
N1_6 C4_6 H4A_6 109.1 . .
C5_6 C4_6 H4B_6 109.1 . .
N1_6 C4_6 H4B_6 109.1 . .
H4A_6 C4_6 H4B_6 107.8 . .
C4_6 C5_6 C6_6 116.2(14) . .
C4_6 C5_6 H5A_6 108.2 . .
C6_6 C5_6 H5A_6 108.2 . .
C4_6 C5_6 H5B_6 108.2 . .
C6_6 C5_6 H5B_6 108.2 . .
H5A_6 C5_6 H5B_6 107.4 . .
C7_6 C6_6 C5_6 110.4(14) . .
C7_6 C6_6 H6A_6 109.6 . .
C5_6 C6_6 H6A_6 109.6 . .
C7_6 C6_6 H6B_6 109.6 . .
C5_6 C6_6 H6B_6 109.6 . .
H6A_6 C6_6 H6B_6 108.1 . .
C6_6 C7_6 H7A_6 109.5 . .
C6_6 C7_6 H7B_6 109.5 . .
H7A_6 C7_6 H7B_6 109.5 . .
C6_6 C7_6 H7C_6 109.5 . .
H7A_6 C7_6 H7C_6 109.5 . .
H7B_6 C7_6 H7C_6 109.5 . .
N2_6 C8_6 H8A_6 109.5 . .
N2_6 C8_6 H8B_6 109.5 . .
H8A_6 C8_6 H8B_6 109.5 . .
N2_6 C8_6 H8C_6 109.5 . .
H8A_6 C8_6 H8C_6 109.5 . .
H8B_6 C8_6 H8C_6 109.5 . .
C2_7 N1_7 C1_7 102.5(13) . .
C2_7 N1_7 C4_7 129.0(17) . .
C1_7 N1_7 C4_7 125.2(15) . .
N2_7 C1_7 N1_7 109.8(14) . .
N2_7 C1_7 H1_7 125.1 . .
N1_7 C1_7 H1_7 125.1 . .
C1_7 N2_7 C3_7 109.0(13) . .
C1_7 N2_7 C8_7 126.7(17) . .
C3_7 N2_7 C8_7 122.6(16) . .
C3_7 C2_7 N1_7 116.6(15) . .
C3_7 C2_7 H2_7 121.7 . .
N1_7 C2_7 H2_7 121.7 . .
C2_7 C3_7 N2_7 101.8(13) . .
C2_7 C3_7 H3_7 129.1 . .
N2_7 C3_7 H3_7 129.1 . .
C5_7 C4_7 N1_7 111.1(13) . .
C5_7 C4_7 H4A_7 109.4 . .
N1_7 C4_7 H4A_7 109.4 . .
C5_7 C4_7 H4B_7 109.4 . .
N1_7 C4_7 H4B_7 109.4 . .
H4A_7 C4_7 H4B_7 108.0 . .
C4_7 C5_7 C6_7 118.4(15) . .
C4_7 C5_7 H5A_7 107.7 . .
C6_7 C5_7 H5A_7 107.7 . .
C4_7 C5_7 H5B_7 107.7 . .
C6_7 C5_7 H5B_7 107.7 . .
H5A_7 C5_7 H5B_7 107.1 . .
C7_7 C6_7 C5_7 110.0(16) . .
C7_7 C6_7 H6A_7 109.7 . .
C5_7 C6_7 H6A_7 109.7 . .
C7_7 C6_7 H6B_7 109.7 . .
C5_7 C6_7 H6B_7 109.7 . .
H6A_7 C6_7 H6B_7 108.2 . .
C6_7 C7_7 H7A_7 109.5 . .
C6_7 C7_7 H7B_7 109.5 . .
H7A_7 C7_7 H7B_7 109.5 . .
C6_7 C7_7 H7C_7 109.5 . .
H7A_7 C7_7 H7C_7 109.5 . .
H7B_7 C7_7 H7C_7 109.5 . .
N2_7 C8_7 H8A_7 109.5 . .
N2_7 C8_7 H8B_7 109.5 . .
H8A_7 C8_7 H8B_7 109.5 . .
N2_7 C8_7 H8C_7 109.5 . .
H8A_7 C8_7 H8C_7 109.5 . .
H8B_7 C8_7 H8C_7 109.5 . .
C2_8 N1_8 C1_8 103.3(13) . .
C2_8 N1_8 C4_8 132.1(15) . .
C1_8 N1_8 C4_8 124.5(14) . .
N2_8 C1_8 N1_8 109.0(14) . .
N2_8 C1_8 H1_8 125.5 . .
N1_8 C1_8 H1_8 125.5 . .
C1_8 N2_8 C3_8 109.6(13) . .
C1_8 N2_8 C8_8 126.0(16) . .
C3_8 N2_8 C8_8 124.4(15) . .
C3_8 C2_8 N1_8 116.2(15) . .
C3_8 C2_8 H2_8 121.9 . .
N1_8 C2_8 H2_8 121.9 . .
C2_8 C3_8 N2_8 101.9(13) . .
C2_8 C3_8 H3_8 129.0 . .
N2_8 C3_8 H3_8 129.0 . .
C5_8 C4_8 N1_8 112.7(14) . .
C5_8 C4_8 H4A_8 109.1 . .
N1_8 C4_8 H4A_8 109.1 . .
C5_8 C4_8 H4B_8 109.1 . .
N1_8 C4_8 H4B_8 109.1 . .
H4A_8 C4_8 H4B_8 107.8 . .
C4_8 C5_8 C6_8 117.1(16) . .
C4_8 C5_8 H5A_8 108.0 . .
C6_8 C5_8 H5A_8 108.0 . .
C4_8 C5_8 H5B_8 108.0 . .
C6_8 C5_8 H5B_8 108.0 . .
H5A_8 C5_8 H5B_8 107.3 . .
C7_8 C6_8 C5_8 110.7(16) . .
C7_8 C6_8 H6A_8 109.5 . .
C5_8 C6_8 H6A_8 109.5 . .
C7_8 C6_8 H6B_8 109.5 . .
C5_8 C6_8 H6B_8 109.5 . .
H6A_8 C6_8 H6B_8 108.1 . .
C6_8 C7_8 H7A_8 109.5 . .
C6_8 C7_8 H7B_8 109.5 . .
H7A_8 C7_8 H7B_8 109.5 . .
C6_8 C7_8 H7C_8 109.5 . .
H7A_8 C7_8 H7C_8 109.5 . .
H7B_8 C7_8 H7C_8 109.5 . .
N2_8 C8_8 H8A_8 109.5 . .
N2_8 C8_8 H8B_8 109.5 . .
H8A_8 C8_8 H8B_8 109.5 . .
N2_8 C8_8 H8C_8 109.5 . .
H8A_8 C8_8 H8C_8 109.5 . .
H8B_8 C8_8 H8C_8 109.5 . .
C2_9 N1_9 C1_9 103.1(13) . .
C2_9 N1_9 C4_9 132.1(15) . .
C1_9 N1_9 C4_9 124.8(14) . .
N2_9 C1_9 N1_9 109.3(14) . .
N2_9 C1_9 H1_9 125.3 . .
N1_9 C1_9 H1_9 125.3 . .
C1_9 N2_9 C3_9 109.5(13) . .
C1_9 N2_9 C8_9 126.4(16) . .
C3_9 N2_9 C8_9 124.1(15) . .
C3_9 C2_9 N1_9 116.1(15) . .
C3_9 C2_9 H2_9 121.9 . .
N1_9 C2_9 H2_9 121.9 . .
C2_9 C3_9 N2_9 101.9(13) . .
C2_9 C3_9 H3_9 129.0 . .
N2_9 C3_9 H3_9 129.0 . .
C5_9 C4_9 N1_9 112.9(14) . .
C5_9 C4_9 H4A_9 109.0 . .
N1_9 C4_9 H4A_9 109.0 . .
C5_9 C4_9 H4B_9 109.0 . .
N1_9 C4_9 H4B_9 109.0 . .
H4A_9 C4_9 H4B_9 107.8 . .
C4_9 C5_9 C6_9 117.9(16) . .
C4_9 C5_9 H5A_9 107.8 . .
C6_9 C5_9 H5A_9 107.8 . .
C4_9 C5_9 H5B_9 107.8 . .
C6_9 C5_9 H5B_9 107.8 . .
H5A_9 C5_9 H5B_9 107.2 . .
C7_9 C6_9 C5_9 110.4(16) . .
C7_9 C6_9 H6A_9 109.6 . .
C5_9 C6_9 H6A_9 109.6 . .
C7_9 C6_9 H6B_9 109.6 . .
C5_9 C6_9 H6B_9 109.6 . .
H6A_9 C6_9 H6B_9 108.1 . .
C6_9 C7_9 H7A_9 109.5 . .
C6_9 C7_9 H7B_9 109.5 . .
H7A_9 C7_9 H7B_9 109.5 . .
C6_9 C7_9 H7C_9 109.5 . .
H7A_9 C7_9 H7C_9 109.5 . .
H7B_9 C7_9 H7C_9 109.5 . .
N2_9 C8_9 H8A_9 109.5 . .
N2_9 C8_9 H8B_9 109.5 . .
H8A_9 C8_9 H8B_9 109.5 . .
N2_9 C8_9 H8C_9 109.5 . .
H8A_9 C8_9 H8C_9 109.5 . .
H8B_9 C8_9 H8C_9 109.5 . .
C2_10 N1_10 C1_10 103.1(13) . .
C2_10 N1_10 C4_10 134.0(15) . .
C1_10 N1_10 C4_10 122.9(14) . .
N2_10 C1_10 N1_10 109.4(13) . .
N2_10 C1_10 H1_10 125.3 . .
N1_10 C1_10 H1_10 125.3 . .
C1_10 N2_10 C3_10 109.3(13) . .
C1_10 N2_10 C8_10 125.2(16) . .
C3_10 N2_10 C8_10 125.5(15) . .
N1_10 C2_10 C3_10 116.2(15) . .
N1_10 C2_10 H2_10 121.9 . .
C3_10 C2_10 H2_10 121.9 . .
C2_10 C3_10 N2_10 102.0(13) . .
C2_10 C3_10 H3_10 129.0 . .
N2_10 C3_10 H3_10 129.0 . .
C5_10 C4_10 N1_10 113.3(14) . .
C5_10 C4_10 H4A_10 108.9 . .
N1_10 C4_10 H4A_10 108.9 . .
C5_10 C4_10 H4B_10 108.9 . .
N1_10 C4_10 H4B_10 108.9 . .
H4A_10 C4_10 H4B_10 107.7 . .
C4_10 C5_10 C6_10 115.9(15) . .
C4_10 C5_10 H5A_10 108.3 . .
C6_10 C5_10 H5A_10 108.3 . .
C4_10 C5_10 H5B_10 108.3 . .
C6_10 C5_10 H5B_10 108.3 . .
H5A_10 C5_10 H5B_10 107.4 . .
C7_10 C6_10 C5_10 111.0(16) . .
C7_10 C6_10 H6A_10 109.4 . .
C5_10 C6_10 H6A_10 109.4 . .
C7_10 C6_10 H6B_10 109.4 . .
C5_10 C6_10 H6B_10 109.4 . .
H6A_10 C6_10 H6B_10 108.0 . .
C6_10 C7_10 H7A_10 109.5 . .
C6_10 C7_10 H7B_10 109.5 . .
H7A_10 C7_10 H7B_10 109.5 . .
C6_10 C7_10 H7C_10 109.5 . .
H7A_10 C7_10 H7C_10 109.5 . .
H7B_10 C7_10 H7C_10 109.5 . .
N2_10 C8_10 H8A_10 109.5 . .
N2_10 C8_10 H8B_10 109.5 . .
H8A_10 C8_10 H8B_10 109.5 . .
N2_10 C8_10 H8C_10 109.5 . .
H8A_10 C8_10 H8C_10 109.5 . .
H8B_10 C8_10 H8C_10 109.5 . .
C2_11 N1_11 C1_11 102.1(13) . .
C2_11 N1_11 C4_11 129.3(17) . .
C1_11 N1_11 C4_11 125.5(16) . .
N2_11 C1_11 N1_11 108.7(15) . .
N2_11 C1_11 H1_11 125.6 . .
N1_11 C1_11 H1_11 125.6 . .
C1_11 N2_11 C3_11 109.1(13) . .
C1_11 N2_11 C8_11 127.7(16) . .
C3_11 N2_11 C8_11 123.2(15) . .
C3_11 C2_11 N1_11 114.8(17) . .
C3_11 C2_11 H2_11 122.6 . .
N1_11 C2_11 H2_11 122.6 . .
C2_11 C3_11 N2_11 101.6(14) . .
C2_11 C3_11 H3_11 129.2 . .
N2_11 C3_11 H3_11 129.2 . .
C5_11 C4_11 N1_11 112.8(15) . .
C5_11 C4_11 H4A_11 109.0 . .
N1_11 C4_11 H4A_11 109.0 . .
C5_11 C4_11 H4B_11 109.0 . .
N1_11 C4_11 H4B_11 109.0 . .
H4A_11 C4_11 H4B_11 107.8 . .
C4_11 C5_11 C6_11 117.1(15) . .
C4_11 C5_11 H5A_11 108.0 . .
C6_11 C5_11 H5A_11 108.0 . .
C4_11 C5_11 H5B_11 108.0 . .
C6_11 C5_11 H5B_11 108.0 . .
H5A_11 C5_11 H5B_11 107.3 . .
C7_11 C6_11 C5_11 110.4(15) . .
C7_11 C6_11 H6A_11 109.6 . .
C5_11 C6_11 H6A_11 109.6 . .
C7_11 C6_11 H6B_11 109.6 . .
C5_11 C6_11 H6B_11 109.6 . .
H6A_11 C6_11 H6B_11 108.1 . .
C6_11 C7_11 H7A_11 109.5 . .
C6_11 C7_11 H7B_11 109.5 . .
H7A_11 C7_11 H7B_11 109.5 . .
C6_11 C7_11 H7C_11 109.5 . .
H7A_11 C7_11 H7C_11 109.5 . .
H7B_11 C7_11 H7C_11 109.5 . .
N2_11 C8_11 H8A_11 109.5 . .
N2_11 C8_11 H8B_11 109.5 . .
H8A_11 C8_11 H8B_11 109.5 . .
N2_11 C8_11 H8C_11 109.5 . .
H8A_11 C8_11 H8C_11 109.5 . .
H8B_11 C8_11 H8C_11 109.5 . .
C2_12 N1_12 C1_12 103.0(13) . .
C2_12 N1_12 C4_12 130.2(18) . .
C1_12 N1_12 C4_12 124.5(16) . .
N2_12 C1_12 N1_12 109.1(14) . .
N2_12 C1_12 H1_12 125.4 . .
N1_12 C1_12 H1_12 125.4 . .
C1_12 N2_12 C3_12 108.9(14) . .
C1_12 N2_12 C8_12 125.8(18) . .
C3_12 N2_12 C8_12 122.5(17) . .
C3_12 C2_12 N1_12 116.1(15) . .
C3_12 C2_12 H2_12 121.9 . .
N1_12 C2_12 H2_12 121.9 . .
C2_12 C3_12 N2_12 101.9(14) . .
C2_12 C3_12 H3_12 129.1 . .
N2_12 C3_12 H3_12 129.1 . .
C5_12 C4_12 N1_12 112.5(14) . .
C5_12 C4_12 H4A_12 109.1 . .
N1_12 C4_12 H4A_12 109.1 . .
C5_12 C4_12 H4B_12 109.1 . .
N1_12 C4_12 H4B_12 109.1 . .
H4A_12 C4_12 H4B_12 107.8 . .
C4_12 C5_12 C6_12 116.0(16) . .
C4_12 C5_12 H5A_12 108.3 . .
C6_12 C5_12 H5A_12 108.3 . .
C4_12 C5_12 H5B_12 108.3 . .
C6_12 C5_12 H5B_12 108.3 . .
H5A_12 C5_12 H5B_12 107.4 . .
C7_12 C6_12 C5_12 111.5(16) . .
C7_12 C6_12 H6A_12 109.3 . .
C5_12 C6_12 H6A_12 109.3 . .
C7_12 C6_12 H6B_12 109.3 . .
C5_12 C6_12 H6B_12 109.3 . .
H6A_12 C6_12 H6B_12 108.0 . .
C6_12 C7_12 H7A_12 109.5 . .
C6_12 C7_12 H7B_12 109.5 . .
H7A_12 C7_12 H7B_12 109.5 . .
C6_12 C7_12 H7C_12 109.5 . .
H7A_12 C7_12 H7C_12 109.5 . .
H7B_12 C7_12 H7C_12 109.5 . .
N2_12 C8_12 H8A_12 109.5 . .
N2_12 C8_12 H8B_12 109.5 . .
H8A_12 C8_12 H8B_12 109.5 . .
N2_12 C8_12 H8C_12 109.5 . .
H8A_12 C8_12 H8C_12 109.5 . .
H8B_12 C8_12 H8C_12 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Se1 2.542(3) .
Sn1 Se5 2.553(3) .
Sn1 Se4 2.553(4) .
Sn1 Se3 2.634(4) .
Sn1 Se2 2.792(4) .
Sn2 Se7 2.542(4) .
Sn2 Se6 2.544(3) .
Sn2 Se4 2.562(4) .
Sn2 Se3 2.632(3) .
Sn2 Se8 2.811(4) .
Sn3 Se9 2.395(4) .
Sn3 Se5 2.429(4) .
Sn3 Se6 2.436(4) .
Sn3 Se10 2.471(3) .
Sn4 Se9 2.495(4) .
Sn4 Se12 2.507(4) .
Sn4 Se11 2.510(4) .
Sn4 Se10 2.653(3) .
Sn4 Se13 2.900(3) .
Sn5 Se15 2.553(3) .
Sn5 Se11 2.559(3) .
Sn5 Se16 2.561(3) .
Sn5 Se13 2.677(3) .
Sn5 Se14 2.767(3) .
Sn6 Se17 2.554(3) .
Sn6 Se12 2.555(3) .
Sn6 Se15 2.572(3) .
Sn6 Se13 2.700(3) .
Sn6 Se18 2.717(3) .
Sn7 Se2A 2.34(2) .
Sn7 Se23 2.546(4) .
Sn7 Se25 2.554(4) .
Sn7 Se26 2.602(5) .
Sn7 Se24 2.631(4) .
Sn7 Se22 2.804(4) .
Sn8 Se29 2.389(6) .
Sn8 Se28 2.447(5) .
Sn8 Se25 2.448(4) .
Sn8 Se27 2.519(4) .
Sn9 Se28 2.521(4) .
Sn9 Se26 2.529(4) .
Sn9 Se31 2.566(4) .
Sn9 Se24 2.660(4) .
Sn9 Se30 2.769(4) .
Sn9 Se2B 2.80(2) .
Sn10 Se29 2.452(4) .
Sn10 Se32 2.493(3) .
Sn10 Se33 2.502(4) .
Sn10 Se27 2.592(4) .
Sn10 Se34 3.016(5) .
Sn11 Se3A 2.25(4) .
Sn11 Se3C 2.43(3) .
Sn11 Se33 2.549(4) .
Sn11 Se36 2.568(4) .
Sn11 Se37 2.577(4) .
Sn11 Se34 2.679(4) .
Sn11 Se35 2.774(4) .
Sn12 Se3A 2.36(4) .
Sn12 Se36 2.539(3) .
Sn12 Se32 2.556(4) .
Sn12 Se39 2.572(3) .
Sn12 Se34 2.701(4) .
Sn12 Se38 2.749(3) .
Sn12 Se3B 2.80(3) .
Sn13 Se47 2.548(3) .
Sn13 Se46 2.548(3) .
Sn13 Se44 2.567(3) .
Sn13 Se45 2.701(3) .
Sn13 Se43 2.751(3) .
Sn14 Se51 2.498(4) .
Sn14 Se47 2.502(3) .
Sn14 Se48 2.507(4) .
Sn14 Se52 2.647(3) .
Sn14 Se45 2.918(3) .
Sn15 Se46 2.544(3) .
Sn15 Se48 2.546(3) .
Sn15 Se50 2.585(3) .
Sn15 Se45 2.680(3) .
Sn15 Se49 2.746(3) .
Sn16 Se51 2.410(4) .
Sn16 Se54 2.421(3) .
Sn16 Se53 2.440(4) .
Sn16 Se52 2.475(4) .
Sn17 Se53 2.530(4) .
Sn17 Se58 2.551(3) .
Sn17 Se55 2.565(3) .
Sn17 Se56 2.667(3) .
Sn17 Se57 2.781(3) .
Sn18 Se54 2.532(4) .
Sn18 Se60 2.550(3) .
Sn18 Se58 2.558(4) .
Sn18 Se56 2.622(3) .
Sn18 Se59 2.837(3) .
Ge1 Se18 2.317(4) .
Ge1 Se19 2.357(4) .
Ge1 Se20 2.371(5) .
Ge1 Se17 2.376(4) .
Ge2 Se22 2.295(5) .
Ge2 Se23 2.357(4) .
Ge2 Se20 2.370(4) .
Ge2 Se21 2.374(5) .
Ge3 Se57 2.303(4) 2_667
Ge3 Se19 2.356(3) .
Ge3 Se21 2.358(5) .
Ge3 Se55 2.371(4) 2_667
Ge4 Se38 2.311(4) .
Ge4 Se40 2.346(4) .
Ge4 Se41 2.361(4) .
Ge4 Se39 2.367(4) .
Ge5 Se43 2.301(4) .
Ge5 Se44 2.363(3) .
Ge5 Se42 2.366(3) .
Ge5 Se40 2.378(4) .
Ge6 Se14 2.314(4) 2_667
Ge6 Se42 2.352(4) .
Ge6 Se41 2.367(4) .
Ge6 Se16 2.372(4) 2_667
Ge7 Se59 2.303(4) .
Ge7 Se62 2.346(5) .
Ge7 Se60 2.371(4) .
Ge7 Se61 2.373(5) .
Ge8 Se8 2.289(5) .
Ge8 Se61 2.352(5) .
Ge8 Se63 2.365(5) .
Ge8 Se7 2.378(4) .
Ge9 Se35 2.305(5) 2_667
Ge9 Se62 2.359(4) .
Ge9 Se37 2.368(4) 2_667
Ge9 Se63 2.374(5) .
Ge10 Se2 2.308(4) .
Ge10 Se66 2.360(4) .
Ge10 Se1 2.369(4) .
Ge10 Se64 2.375(5) .
Ge11 Se30 2.306(5) .
Ge11 Se31 2.355(4) .
Ge11 Se64 2.366(4) .
Ge11 Se65 2.368(4) .
Ge12 Se49 2.310(4) .
Ge12 Se66 2.358(4) .
Ge12 Se50 2.368(4) .
Ge12 Se65 2.369(4) .
Se14 Ge6 2.314(4) 2_667
Se16 Ge6 2.372(4) 2_667
Se22 Se2A 2.29(3) .
Se26 Se2B 1.14(3) .
Se26 Se2A 1.65(2) .
Se2A Se2B 2.45(4) .
Se34 Se3A 1.01(4) .
Se35 Ge9 2.305(5) 2_667
Se35 Se3C 2.61(4) .
Se36 Se3B 1.39(4) .
Se36 Se3C 1.41(4) .
Se3B Se3C 2.37(5) .
Se37 Ge9 2.368(4) 2_667
Se55 Ge3 2.371(4) 2_667
Se57 Ge3 2.303(4) 2_667
N1_1 C2_1 1.317(14) .
N1_1 C1_1 1.360(14) .
N1_1 C4_1 1.514(13) .
C1_1 N2_1 1.319(12) .
C1_1 H1_1 0.9500 .
N2_1 C3_1 1.384(14) .
N2_1 C8_1 1.423(13) .
C2_1 C3_1 1.313(15) .
C2_1 H2_1 0.9500 .
C3_1 H3_1 0.9500 .
C4_1 C5_1 1.413(14) .
C4_1 H4A_1 0.9900 .
C4_1 H4B_1 0.9900 .
C5_1 C6_1 1.523(15) .
C5_1 H5A_1 0.9900 .
C5_1 H5B_1 0.9900 .
C6_1 C7_1 1.439(17) .
C6_1 H6A_1 0.9900 .
C6_1 H6B_1 0.9900 .
C7_1 H7A_1 0.9800 .
C7_1 H7B_1 0.9800 .
C7_1 H7C_1 0.9800 .
C8_1 H8A_1 0.9800 .
C8_1 H8B_1 0.9800 .
C8_1 H8C_1 0.9800 .
N1_2 C2_2 1.319(14) .
N1_2 C1_2 1.367(14) .
N1_2 C4_2 1.519(13) .
C1_2 N2_2 1.316(12) .
C1_2 H1_2 0.9500 .
N2_2 C3_2 1.390(14) .
N2_2 C8_2 1.431(13) .
C2_2 C3_2 1.312(14) .
C2_2 H2_2 0.9500 .
C3_2 H3_2 0.9500 .
C4_2 C5_2 1.409(13) .
C4_2 H4A_2 0.9900 .
C4_2 H4B_2 0.9900 .
C5_2 C6_2 1.523(15) .
C5_2 H5A_2 0.9900 .
C5_2 H5B_2 0.9900 .
C6_2 C7_2 1.439(17) .
C6_2 H6A_2 0.9900 .
C6_2 H6B_2 0.9900 .
C7_2 H7A_2 0.9800 .
C7_2 H7B_2 0.9800 .
C7_2 H7C_2 0.9800 .
C8_2 H8A_2 0.9800 .
C8_2 H8B_2 0.9800 .
C8_2 H8C_2 0.9800 .
N1_3 C2_3 1.316(13) .
N1_3 C1_3 1.368(14) .
N1_3 C4_3 1.522(13) .
C1_3 N2_3 1.318(13) .
C1_3 H1_3 0.9500 .
N2_3 C3_3 1.389(13) .
N2_3 C8_3 1.433(13) .
C2_3 C3_3 1.313(14) .
C2_3 H2_3 0.9500 .
C3_3 H3_3 0.9500 .
C4_3 C5_3 1.412(14) .
C4_3 H4A_3 0.9900 .
C4_3 H4B_3 0.9900 .
C5_3 C6_3 1.524(16) .
C5_3 H5A_3 0.9900 .
C5_3 H5B_3 0.9900 .
C6_3 C7_3 1.442(18) .
C6_3 H6A_3 0.9900 .
C6_3 H6B_3 0.9900 .
C7_3 H7A_3 0.9800 .
C7_3 H7B_3 0.9800 .
C7_3 H7C_3 0.9800 .
C8_3 H8A_3 0.9800 .
C8_3 H8B_3 0.9800 .
C8_3 H8C_3 0.9800 .
N1_4 C2_4 1.315(14) .
N1_4 C1_4 1.368(14) .
N1_4 C4_4 1.518(14) .
C1_4 N2_4 1.315(13) .
C1_4 H1_4 0.9500 .
N2_4 C3_4 1.390(14) .
N2_4 C8_4 1.429(14) .
C2_4 C3_4 1.312(15) .
C2_4 H2_4 0.9500 .
C3_4 H3_4 0.9500 .
C4_4 C5_4 1.399(14) .
C4_4 H4A_4 0.9900 .
C4_4 H4B_4 0.9900 .
C5_4 C6_4 1.512(16) .
C5_4 H5A_4 0.9900 .
C5_4 H5B_4 0.9900 .
C6_4 C7_4 1.441(17) .
C6_4 H6A_4 0.9900 .
C6_4 H6B_4 0.9900 .
C7_4 H7A_4 0.9800 .
C7_4 H7B_4 0.9800 .
C7_4 H7C_4 0.9800 .
C8_4 H8A_4 0.9800 .
C8_4 H8B_4 0.9800 .
C8_4 H8C_4 0.9800 .
N1_5 C2_5 1.312(14) .
N1_5 C1_5 1.363(14) .
N1_5 C4_5 1.521(14) .
C1_5 N2_5 1.320(13) .
C1_5 H1_5 0.9500 .
N2_5 C3_5 1.391(14) .
N2_5 C8_5 1.426(14) .
C2_5 C3_5 1.308(15) .
C2_5 H2_5 0.9500 .
C3_5 H3_5 0.9500 .
C4_5 C5_5 1.400(14) .
C4_5 H4A_5 0.9900 .
C4_5 H4B_5 0.9900 .
C5_5 C6_5 1.521(16) .
C5_5 H5A_5 0.9900 .
C5_5 H5B_5 0.9900 .
C6_5 C7_5 1.442(17) .
C6_5 H6A_5 0.9900 .
C6_5 H6B_5 0.9900 .
C7_5 H7A_5 0.9800 .
C7_5 H7B_5 0.9800 .
C7_5 H7C_5 0.9800 .
C8_5 H8A_5 0.9800 .
C8_5 H8B_5 0.9800 .
C8_5 H8C_5 0.9800 .
N1_6 C2_6 1.317(14) .
N1_6 C1_6 1.367(14) .
N1_6 C4_6 1.524(13) .
C1_6 N2_6 1.319(13) .
C1_6 H1_6 0.9500 .
N2_6 C3_6 1.389(14) .
N2_6 C8_6 1.430(13) .
C2_6 C3_6 1.312(15) .
C2_6 H2_6 0.9500 .
C3_6 H3_6 0.9500 .
C4_6 C5_6 1.404(13) .
C4_6 H4A_6 0.9900 .
C4_6 H4B_6 0.9900 .
C5_6 C6_6 1.521(15) .
C5_6 H5A_6 0.9900 .
C5_6 H5B_6 0.9900 .
C6_6 C7_6 1.434(17) .
C6_6 H6A_6 0.9900 .
C6_6 H6B_6 0.9900 .
C7_6 H7A_6 0.9800 .
C7_6 H7B_6 0.9800 .
C7_6 H7C_6 0.9800 .
C8_6 H8A_6 0.9800 .
C8_6 H8B_6 0.9800 .
C8_6 H8C_6 0.9800 .
N1_7 C2_7 1.324(14) .
N1_7 C1_7 1.362(14) .
N1_7 C4_7 1.528(14) .
C1_7 N2_7 1.323(13) .
C1_7 H1_7 0.9500 .
N2_7 C3_7 1.393(14) .
N2_7 C8_7 1.430(14) .
C2_7 C3_7 1.310(15) .
C2_7 H2_7 0.9500 .
C3_7 H3_7 0.9500 .
C4_7 C5_7 1.406(12) .
C4_7 H4A_7 0.9900 .
C4_7 H4B_7 0.9900 .
C5_7 C6_7 1.509(16) .
C5_7 H5A_7 0.9900 .
C5_7 H5B_7 0.9900 .
C6_7 C7_7 1.442(18) .
C6_7 H6A_7 0.9900 .
C6_7 H6B_7 0.9900 .
C7_7 H7A_7 0.9800 .
C7_7 H7B_7 0.9800 .
C7_7 H7C_7 0.9800 .
C8_7 H8A_7 0.9800 .
C8_7 H8B_7 0.9800 .
C8_7 H8C_7 0.9800 .
N1_8 C2_8 1.316(14) .
N1_8 C1_8 1.364(14) .
N1_8 C4_8 1.520(14) .
C1_8 N2_8 1.320(13) .
C1_8 H1_8 0.9500 .
N2_8 C3_8 1.388(14) .
N2_8 C8_8 1.430(14) .
C2_8 C3_8 1.310(15) .
C2_8 H2_8 0.9500 .
C3_8 H3_8 0.9500 .
C4_8 C5_8 1.406(14) .
C4_8 H4A_8 0.9900 .
C4_8 H4B_8 0.9900 .
C5_8 C6_8 1.518(16) .
C5_8 H5A_8 0.9900 .
C5_8 H5B_8 0.9900 .
C6_8 C7_8 1.439(18) .
C6_8 H6A_8 0.9900 .
C6_8 H6B_8 0.9900 .
C7_8 H7A_8 0.9800 .
C7_8 H7B_8 0.9800 .
C7_8 H7C_8 0.9800 .
C8_8 H8A_8 0.9800 .
C8_8 H8B_8 0.9800 .
C8_8 H8C_8 0.9800 .
N1_9 C2_9 1.318(14) .
N1_9 C1_9 1.364(14) .
N1_9 C4_9 1.519(14) .
C1_9 N2_9 1.319(13) .
C1_9 H1_9 0.9500 .
N2_9 C3_9 1.388(14) .
N2_9 C8_9 1.428(14) .
C2_9 C3_9 1.314(15) .
C2_9 H2_9 0.9500 .
C3_9 H3_9 0.9500 .
C4_9 C5_9 1.406(14) .
C4_9 H4A_9 0.9900 .
C4_9 H4B_9 0.9900 .
C5_9 C6_9 1.518(16) .
C5_9 H5A_9 0.9900 .
C5_9 H5B_9 0.9900 .
C6_9 C7_9 1.442(18) .
C6_9 H6A_9 0.9900 .
C6_9 H6B_9 0.9900 .
C7_9 H7A_9 0.9800 .
C7_9 H7B_9 0.9800 .
C7_9 H7C_9 0.9800 .
C8_9 H8A_9 0.9800 .
C8_9 H8B_9 0.9800 .
C8_9 H8C_9 0.9800 .
N1_10 C2_10 1.315(14) .
N1_10 C1_10 1.367(14) .
N1_10 C4_10 1.520(14) .
C1_10 N2_10 1.319(13) .
C1_10 H1_10 0.9500 .
N2_10 C3_10 1.390(14) .
N2_10 C8_10 1.428(14) .
C2_10 C3_10 1.315(15) .
C2_10 H2_10 0.9500 .
C3_10 H3_10 0.9500 .
C4_10 C5_10 1.397(14) .
C4_10 H4A_10 0.9900 .
C4_10 H4B_10 0.9900 .
C5_10 C6_10 1.519(16) .
C5_10 H5A_10 0.9900 .
C5_10 H5B_10 0.9900 .
C6_10 C7_10 1.439(18) .
C6_10 H6A_10 0.9900 .
C6_10 H6B_10 0.9900 .
C7_10 H7A_10 0.9800 .
C7_10 H7B_10 0.9800 .
C7_10 H7C_10 0.9800 .
C8_10 H8A_10 0.9800 .
C8_10 H8B_10 0.9800 .
C8_10 H8C_10 0.9800 .
N1_11 C2_11 1.325(14) .
N1_11 C1_11 1.365(14) .
N1_11 C4_11 1.519(14) .
C1_11 N2_11 1.321(13) .
C1_11 H1_11 0.9500 .
N2_11 C3_11 1.395(14) .
N2_11 C8_11 1.429(14) .
C2_11 C3_11 1.312(15) .
C2_11 H2_11 0.9500 .
C3_11 H3_11 0.9500 .
C4_11 C5_11 1.404(14) .
C4_11 H4A_11 0.9900 .
C4_11 H4B_11 0.9900 .
C5_11 C6_11 1.520(16) .
C5_11 H5A_11 0.9900 .
C5_11 H5B_11 0.9900 .
C6_11 C7_11 1.441(18) .
C6_11 H6A_11 0.9900 .
C6_11 H6B_11 0.9900 .
C7_11 H7A_11 0.9800 .
C7_11 H7B_11 0.9800 .
C7_11 H7C_11 0.9800 .
C8_11 H8A_11 0.9800 .
C8_11 H8B_11 0.9800 .
C8_11 H8C_11 0.9800 .
N1_12 C2_12 1.318(14) .
N1_12 C1_12 1.366(14) .
N1_12 C4_12 1.522(14) .
C1_12 N2_12 1.323(13) .
C1_12 H1_12 0.9500 .
N2_12 C3_12 1.392(14) .
N2_12 C8_12 1.434(14) .
C2_12 C3_12 1.311(15) .
C2_12 H2_12 0.9500 .
C3_12 H3_12 0.9500 .
C4_12 C5_12 1.405(14) .
C4_12 H4A_12 0.9900 .
C4_12 H4B_12 0.9900 .
C5_12 C6_12 1.518(16) .
C5_12 H5A_12 0.9900 .
C5_12 H5B_12 0.9900 .
C6_12 C7_12 1.443(18) .
C6_12 H6A_12 0.9900 .
C6_12 H6B_12 0.9900 .
C7_12 H7A_12 0.9800 .
C7_12 H7B_12 0.9800 .
C7_12 H7C_12 0.9800 .
C8_12 H8A_12 0.9800 .
C8_12 H8B_12 0.9800 .
C8_12 H8C_12 0.9800 .
