#------------------------------------------------------------------------------
#$Date: 2019-11-22 22:43:20 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/32/4003254.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_4003254
loop_
_publ_author_name
'Turrina, Alessandro'
'Garcia, Raquel'
'Cox, Paul A.'
'Casci, John L.'
'Wright, Paul A.'
_publ_section_title
;
 Retrosynthetic Co-Templating Method for the Preparation of
 Silicoaluminophosphate Molecular Sieves
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4998
_journal_paper_doi               10.1021/acs.chemmater.6b01676
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'C36.78 H79.38 Al24 N8.4 O16 P18 Si6'
_chemical_formula_sum            'C6.13 H13.23 Al4 N1.4 O16 P3 Si'
_chemical_formula_weight         591.53
_chemical_name_common            'SAPO-56 as-prepared dehydrated'
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_audit_creation_date             2015-02-28T15:21
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-02-28T15:21  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   13.61328(22)
_cell_length_b                   13.61328
_cell_length_c                   20.2490(4)
_cell_measurement_temperature    295
_cell_volume                     3249.82(8)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_detector                 'Linear PSD'
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    5.383
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             1793.0
_pd_block_id
2015-02-28T15:21|SAPO-56_(diDABCO-C4_trimethylamine)|A_Turrina|Stoe_STADI_P01
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        79.99
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        7700
_pd_phase_name
'from C:/gsas/PhD/SAPO-AFX/C4_as-prep_S763/afx_2.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        79.99
_pd_proc_2theta_range_min        3.0
_pd_proc_info_datetime           2015-02-28T15:21:51
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 32 terms.
 Shifted Chebyshev function of 1st kind
      1:    337.483     2:   -170.567     3:    43.0267     4:    43.8301    
      5:   -42.1511     6:   -26.6014     7:    53.1610     8:   -38.9264    
      9:    11.3644    10:    19.8487    11:   -9.65191    12:   -6.88596    
     13:    16.4486    14:   -14.8627    15:    6.01565    16:    8.28143    
     17:   -8.80610    18:    1.13394    19:    4.56511    20:   -4.95535    
     21:    3.56579    22:    5.02007    23:   -3.42936    24:    2.04724    
     25:    1.14861    26:   -1.41488    27:    1.12026    28:    2.08710    
     29:   -5.11480    30:   0.908671    31:    1.23863    32:   -7.03196    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  16 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =  256.408 #2(GV)   =   40.583 #3(GW)   =   25.662
 #4(GP)   =    0.000 #5(LX)   =    3.278 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =  -2.8027 #9(sfec) =     0.00
 #10(S/L) =   0.0203 #11(H/L) =   0.0302 #12(eta) =   0.0000
 #13(S400 ) =  0.0E+00 #14(S004 ) =  1.2E-03
 #15(S202 ) =  1.6E-03 #16(S211 ) =  3.4E-03
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0432
_pd_proc_ls_prof_wR_expected     0.0434
_pd_proc_ls_prof_wR_factor       0.0577
_pd_proc_number_of_points        7700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.36
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     16
_refine_ls_R_Fsqd_factor         0.12215
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.220
_reflns_d_resolution_low         11.789
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_total             635
_cod_data_source_file            cm6b01676_si_001.cif
_cod_data_source_block           SAPO-56_as-prepared_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (1107 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (451 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3249.82(13)
_cod_original_formula_sum        'C6.13 H13.23 Al4 N1.40 O16 P3 Si1'
_cod_database_code               4003254
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z
3 y-x,-x,+z
4 +y,+x,+z+1/2
5 -x,y-x,+z+1/2
6 x-y,-y,+z+1/2
-1 -x,-y,-z
-2 +y,y-x,-z
-3 x-y,+x,-z
-4 -y,-x,-z+1/2
-5 +x,x-y,-z+1/2
-6 y-x,+y,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Al Al1 0.9990(5) 0.7645(5) 0.5745(4) 1.0 Uiso 0.0144(4) 12
Al Al2 0.6683(5) 0.5718(5) 0.67624(35) 1.0 Uiso 0.0144(4) 12
C C1 -0.116 -0.034 0.7444 0.4830(26) Uiso 0.005 12
C C2 0.4692 0.7032 0.5169 0.3230(6) Uiso 0.005 12
C C3 0.2868 0.6791 0.4782 0.3230(6) Uiso 0.005 12
C C4 0.407 0.8361 0.5545 0.3230(6) Uiso 0.005 12
C C5 0.4085 0.6242 0.5815 0.3230(6) Uiso 0.005 12
N N1 0.0012 0.002 0.7233 0.1610(9) Uiso 0.005 12
N N3 0.3039 0.6313 0.6038 0.3230(6) Uiso 0.005 12
N N2 0.4048 0.7659 0.495 0.3230(6) Uiso 0.005 12
O O1 0.0099(11) 0.3230(8) 0.1214(6) 1.0 Uiso 0.0253(9) 12
O O2 0.9792(11) 0.6553(9) 0.6267(7) 1.0 Uiso 0.0253(9) 12
O O3 0.0956(4) 0.2014(5) 0.0907(4) 1.0 Uiso 0.0253(9) 12
O O4 0.2369(4) 0.4661(5) 0.1598(4) 1.0 Uiso 0.0253(9) 12
O O5 0.8806(5) 0.1300(5) 0.0922(4) 1.0 Uiso 0.0253(9) 12
O O6 0.3308(6) 0.3924(6) 0.24137(31) 1.0 Uiso 0.0253(9) 12
O O7 0.4488(5) 0.5433(5) 0.1583(5) 1.0 Uiso 0.0253(9) 12
O O8 -0.0032(18) 0.2643(11) 0.00799(34) 1.0 Uiso 0.0253(9) 12
P P1 -0.00015(34) 0.22635(34) 0.07835(34) 0.75 Uiso 0.0144(4) 12
P P2 0.33332(34) 0.44032(34) 0.17172(34) 0.75 Uiso 0.0144(4) 12
Si Si1 -0.00015(34) 0.22635(34) 0.07835(34) 0.25 Uiso 0.0144(4) 12
Si Si2 0.33332(34) 0.44032(34) 0.17172(34) 0.25 Uiso 0.0144(4) 12
H H1 -0.1444 0.0231 0.7241 0.4830(26) Uiso 0.005 12
H H2 -0.1228 -0.034 0.8001 0.4830(26) Uiso 0.005 12
C C6 0.2253 0.5979 0.5416 0.3230(6) Uiso 0.005 12
C C7 0.3441 0.7572 0.6187 0.3230(6) Uiso 0.005 12
C C8 0.2409 0.5548 0.6627 0.3230(6) Uiso 0.005 12
C C9 0.3099 0.5696 0.7282 0.3230(6) Uiso 0.005 12
H H4 0.4722 0.651 0.4748 0.3230(6) Uiso 0.005 12
H H5 0.5584 0.7632 0.5296 0.3230(6) Uiso 0.005 12
H H6 0.2822 0.6284 0.4333 0.3230(6) Uiso 0.005 12
H H7 0.2389 0.7218 0.4645 0.3230(6) Uiso 0.005 12
H H8 0.3645 0.8842 0.5405 0.3230(6) Uiso 0.005 12
H H9 0.4937 0.9009 0.5693 0.3230(6) Uiso 0.005 12
H H10 0.3862 0.5363 0.5693 0.3230(6) Uiso 0.005 12
H H11 0.4719 0.651 0.6228 0.3230(6) Uiso 0.005 12
H H12 0.1957 0.5094 0.526 0.3230(6) Uiso 0.005 12
H H13 0.1473 0.6007 0.5532 0.3230(6) Uiso 0.005 12
H H14 0.2726 0.7696 0.6333 0.3230(6) Uiso 0.005 12
H H15 0.4036 0.7896 0.6621 0.3230(6) Uiso 0.005 12
H H16 0.2016 0.4648 0.6469 0.3230(6) Uiso 0.005 12
H H17 0.1676 0.5656 0.6753 0.3230(6) Uiso 0.005 12
H H18 0.3695 0.5381 0.7193 0.3230(6) Uiso 0.005 12
H H19 0.3638 0.6597 0.7407 0.3230(6) Uiso 0.005 12
H H3 -0.1762 -0.1202 0.7264 0.4830(26) Uiso 0.005 12
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Al 24.0 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460
85.0886 1.11510 International_Tables_Vol_C
C 36.8 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
N 9.683 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
O 96.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
P 18.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080
68.1645 1.11490 International_Tables_Vol_C
Si 6.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
H 79.396 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O3 108.5(8) 1_555 6_665 n
O2 Al1 O5 107.7(6) 1_555 4_655 n
O2 Al1 O8 113.6(6) 1_555 -5_666 n
O3 Al1 O5 109.0(4) 6_665 4_655 n
O3 Al1 O8 109.7(7) 6_665 -5_666 n
O5 Al1 O8 108.2(9) 4_655 -5_666 n
O1 Al2 O4 108.4(8) 6_665 6_665 n
O1 Al2 O6 114.0(6) 6_665 -1_666 n
O1 Al2 O7 109.5(6) 6_665 4_555 n
O4 Al2 O6 111.8(5) 6_665 -1_666 n
O4 Al2 O7 102.7(4) 6_665 4_555 n
O6 Al2 O7 109.8(6) -1_666 4_555 n
C1 C1 N1 84.15570(30) -5_557 1_555 n
C1 C1 N1 83.41270(30) -5_557 2_555 n
C1 C1 N1 82.67380(30) -5_557 3_555 n
C1 C1 N1 69.91260(30) -5_557 -4_557 n
C1 C1 N1 69.80320(30) -5_557 -5_557 n
C1 C1 N1 71.14080(30) -5_557 -6_557 n
C1 C1 H1 161.9831 -5_557 1_555 n
C1 C1 H2 73.2531(5) -5_557 1_555 n
C1 C1 H2 71.3573(12) -5_557 -5_557 n
C1 C1 H3 56.9719(6) -5_557 1_555 n
C1 C1 H3 84.4673(6) -5_557 -5_557 n
N1 C1 N1 1.0291 1_555 2_555 n
N1 C1 N1 1.5803 1_555 3_555 n
N1 C1 N1 42.1096(10) 1_555 -4_557 n
N1 C1 N1 41.4851(10) 1_555 -5_557 n
N1 C1 N1 41.6743(10) 1_555 -6_557 n
N1 C1 H1 110.9840(5) 1_555 1_555 n
N1 C1 H2 111.26560(30) 1_555 1_555 n
N1 C1 H2 73.1744(4) 1_555 -5_557 n
N1 C1 H3 111.1773(4) 1_555 1_555 n
N1 C1 H3 157.10271(30) 1_555 -5_557 n
N1 C1 N1 0.0 2_555 3_555 n
N1 C1 N1 42.4717(10) 2_555 -4_557 n
N1 C1 N1 41.8405(10) 2_555 -5_557 n
N1 C1 N1 42.0653(10) 2_555 -6_557 n
N1 C1 H1 111.5891(5) 2_555 1_555 n
N1 C1 H2 111.66830(30) 2_555 1_555 n
N1 C1 H2 72.2707(4) 2_555 -5_557 n
N1 C1 H3 110.1567(4) 2_555 1_555 n
N1 C1 H3 157.33630(30) 2_555 -5_557 n
N1 C1 N1 42.0407(10) 3_555 -4_557 n
N1 C1 N1 41.4054(10) 3_555 -5_557 n
N1 C1 N1 41.6535(10) 3_555 -6_557 n
N1 C1 H1 112.3452(5) 3_555 1_555 n
N1 C1 H2 111.25100(30) 3_555 1_555 n
N1 C1 H2 72.2046(4) 3_555 -5_557 n
N1 C1 H3 109.8184(4) 3_555 1_555 n
N1 C1 H3 156.80220(30) 3_555 -5_557 n
N1 C1 N1 0.0 -4_557 -5_557 n
N1 C1 N1 1.2378 -4_557 -6_557 n
N1 C1 H1 127.84700(20) -4_557 1_555 n
N1 C1 H2 69.2140(7) -4_557 1_555 n
N1 C1 H2 105.4586(7) -4_557 -5_557 n
N1 C1 H3 123.81150(20) -4_557 1_555 n
N1 C1 H3 115.0762(13) -4_557 -5_557 n
N1 C1 N1 1.4355 -5_557 -6_557 n
N1 C1 H1 127.99560(20) -5_557 1_555 n
N1 C1 H2 69.8533(7) -5_557 1_555 n
N1 C1 H2 104.8093(7) -5_557 -5_557 n
N1 C1 H3 123.48190(20) -5_557 1_555 n
N1 C1 H3 115.6888(13) -5_557 -5_557 n
N1 C1 H1 126.63030(20) -6_557 1_555 n
N1 C1 H2 69.6030(7) -6_557 1_555 n
N1 C1 H2 105.8754(7) -6_557 -5_557 n
N1 C1 H3 124.91690(20) -6_557 1_555 n
N1 C1 H3 115.5686(13) -6_557 -5_557 n
H1 C1 H2 108.2449(6) 1_555 1_555 n
H1 C1 H2 102.8791(12) 1_555 -5_557 n
H1 C1 H3 106.8377(5) 1_555 1_555 n
H1 C1 H3 84.3322(8) 1_555 -5_557 n
H2 C1 H2 143.6394(7) 1_555 -5_557 n
H2 C1 H3 108.1597(5) 1_555 1_555 n
H2 C1 H3 46.1854(6) 1_555 -5_557 n
H2 C1 H3 43.271 -5_557 1_555 n
H2 C1 H3 121.3184(8) -5_557 -5_557 n
H3 C1 H3 78.5486(8) 1_555 -5_557 n
C3 C2 C4 118.0499(5) 3_565 3_565 n
C3 C2 C5 111.3671(9) 3_565 1_555 n
C3 C2 N2 27.96860(10) 3_565 1_555 n
C3 C2 N2 61.00910(20) 3_565 3_565 n
C3 C2 C6 92.0632(8) 3_565 2_665 n
C3 C2 H4 84.2563(12) 3_565 1_555 n
C3 C2 H5 132.3773 3_565 1_555 n
C3 C2 H7 49.1744(6) 3_565 3_565 n
C3 C2 H8 149.8979 3_565 3_565 n
C3 C2 H12 158.279 3_565 2_665 n
C4 C2 C5 30.00500(10) 3_565 1_555 n
C4 C2 N2 131.19769(10) 3_565 1_555 n
C4 C2 N2 60.0315(8) 3_565 3_565 n
C4 C2 C6 28.95820(20) 3_565 2_665 n
C4 C2 H4 82.2114(13) 3_565 1_555 n
C4 C2 H5 109.4740(5) 3_565 1_555 n
C4 C2 H7 153.3805 3_565 3_565 n
C4 C2 H8 43.26750(10) 3_565 3_565 n
C4 C2 H12 49.51350(20) 3_565 2_665 n
C5 C2 N2 110.48720(30) 1_555 1_555 n
C5 C2 N2 70.9441(11) 1_555 3_565 n
C5 C2 C6 26.69140(10) 1_555 2_665 n
C5 C2 H4 110.9783(13) 1_555 1_555 n
C5 C2 H5 107.9686(9) 1_555 1_555 n
C5 C2 H7 160.28360(30) 1_555 3_565 n
C5 C2 H8 64.52430(30) 1_555 3_565 n
C5 C2 H12 67.1698(5) 1_555 2_665 n
N2 C2 N2 84.85170(20) 1_555 3_565 n
N2 C2 C6 102.24950(30) 1_555 2_665 n
N2 C2 H4 109.7473(10) 1_555 1_555 n
N2 C2 H5 111.86000(10) 1_555 1_555 n
N2 C2 H7 51.4324 1_555 3_565 n
N2 C2 H8 174.4651 1_555 3_565 n
N2 C2 H12 173.46950(10) 1_555 2_665 n
N2 C2 C6 44.2540(10) 3_565 2_665 n
N2 C2 H4 59.73940(20) 3_565 1_555 n
N2 C2 H5 161.6785 3_565 1_555 n
N2 C2 H7 97.1859(9) 3_565 3_565 n
N2 C2 H8 91.04360(30) 3_565 3_565 n
N2 C2 H12 99.76290(30) 3_565 2_665 n
C6 C2 H4 91.5732(10) 2_665 1_555 n
C6 C2 H5 132.8527(8) 2_665 1_555 n
C6 C2 H7 138.88220(20) 2_665 3_565 n
C6 C2 H8 72.21700(30) 2_665 3_565 n
C6 C2 H12 78.3189(4) 2_665 2_665 n
H4 C2 H5 105.70110(30) 1_555 1_555 n
H4 C2 H7 73.7419(14) 1_555 3_565 n
H4 C2 H8 71.0688(11) 1_555 3_565 n
H4 C2 H12 76.6780(11) 1_555 2_665 n
H5 C2 H7 88.2651(6) 1_555 3_565 n
H5 C2 H8 72.73280(20) 1_555 3_565 n
H5 C2 H12 64.26910(20) 1_555 2_665 n
H7 C2 H8 133.0651 3_565 3_565 n
H7 C2 H12 131.73030(10) 3_565 2_665 n
H8 C2 H12 8.7695 3_565 2_665 n
C2 C3 C3 138.2312(6) 2_665 2_665 n
C2 C3 C3 94.5064 2_665 3_565 n
C2 C3 N2 65.11800(20) 2_665 1_555 n
C2 C3 N2 90.9648(8) 2_665 2_665 n
C2 C3 C6 86.0097(13) 2_665 1_555 n
C2 C3 C6 37.9550(4) 2_665 3_565 n
C2 C3 H4 41.6842(7) 2_665 2_665 n
C2 C3 H6 160.9521 2_665 1_555 n
C2 C3 H6 136.4698(4) 2_665 2_665 n
C2 C3 H6 108.2085(10) 2_665 3_565 n
C2 C3 H7 61.1980(8) 2_665 1_555 n
C3 C3 C3 60.0 2_665 3_565 n
C3 C3 N2 86.8423 2_665 1_555 n
C3 C3 N2 91.4012 2_665 2_665 n
C3 C3 C6 74.96890(30) 2_665 1_555 n
C3 C3 C6 101.64050(20) 2_665 3_565 n
C3 C3 H4 135.6012 2_665 2_665 n
C3 C3 H6 57.2702(6) 2_665 1_555 n
C3 C3 H6 43.2804(5) 2_665 2_665 n
C3 C3 H6 84.75210(10) 2_665 3_565 n
C3 C3 H7 160.29410(30) 2_665 1_555 n
C3 C3 N2 29.64920(10) 3_565 1_555 n
C3 C3 N2 141.1733(4) 3_565 2_665 n
C3 C3 C6 110.6292(4) 3_565 1_555 n
C3 C3 C6 61.6491(4) 3_565 3_565 n
C3 C3 H4 75.6627 3_565 2_665 n
C3 C3 H6 85.98850(10) 3_565 1_555 n
C3 C3 H6 44.6390(5) 3_565 2_665 n
C3 C3 H6 55.0209(7) 3_565 3_565 n
C3 C3 H7 131.71880(10) 3_565 1_555 n
N2 C3 N2 139.0400(10) 1_555 2_665 n
N2 C3 C6 110.1978(10) 1_555 1_555 n
N2 C3 C6 36.86250(30) 1_555 3_565 n
N2 C3 H4 50.95520(10) 1_555 2_665 n
N2 C3 H6 112.38270(20) 1_555 1_555 n
N2 C3 H6 72.3976(6) 1_555 2_665 n
N2 C3 H6 65.4143(11) 1_555 3_565 n
N2 C3 H7 109.15260(10) 1_555 1_555 n
N2 C3 C6 31.48610(10) 2_665 1_555 n
N2 C3 C6 104.4740(13) 2_665 3_565 n
N2 C3 H4 128.31450(20) 2_665 2_665 n
N2 C3 H6 100.5852(9) 2_665 1_555 n
N2 C3 H6 129.1314(4) 2_665 2_665 n
N2 C3 H6 155.12230(10) 2_665 3_565 n
N2 C3 H7 83.9416(4) 2_665 1_555 n
C6 C3 C6 81.6425(15) 1_555 3_565 n
C6 C3 H4 127.3260(6) 1_555 2_665 n
C6 C3 H6 111.6768(13) 1_555 1_555 n
C6 C3 H6 118.2466(7) 1_555 2_665 n
C6 C3 H6 159.56709(30) 1_555 3_565 n
C6 C3 H7 108.49990(30) 1_555 1_555 n
C6 C3 H4 54.6161(7) 3_565 2_665 n
C6 C3 H6 147.6317(5) 3_565 1_555 n
C6 C3 H6 106.2523(9) 3_565 2_665 n
C6 C3 H6 100.3729(14) 3_565 3_565 n
C6 C3 H7 98.0630(4) 3_565 1_555 n
H4 C3 H6 120.9836(7) 2_665 1_555 n
H4 C3 H6 102.53840(20) 2_665 2_665 n
H4 C3 H6 66.89760(30) 2_665 3_565 n
H4 C3 H7 58.2738 2_665 1_555 n
H6 C3 H6 41.3823(4) 1_555 2_665 n
H6 C3 H6 56.9322(10) 1_555 3_565 n
H6 C3 H7 104.7009(9) 1_555 1_555 n
H6 C3 H6 41.5036(4) 2_665 3_565 n
H6 C3 H7 129.4917(10) 2_665 1_555 n
H6 C3 H7 91.4427(6) 3_565 1_555 n
C2 C4 C5 82.5439(11) 2_665 2_665 n
C2 C4 N2 60.5254(6) 2_665 1_555 n
C2 C4 C6 43.60350(20) 2_665 3_565 n
C2 C4 C7 87.5574(13) 2_665 1_555 n
C2 C4 H8 66.35180(20) 2_665 1_555 n
C2 C4 H9 164.29880(20) 2_665 1_555 n
C2 C4 H10 156.32970(10) 2_665 2_665 n
C2 C4 H11 94.9295(12) 2_665 2_665 n
C2 C4 H12 17.17610(10) 2_665 3_565 n
C2 C4 H13 142.8608(6) 2_665 3_565 n
C5 C4 N2 98.4843(14) 2_665 1_555 n
C5 C4 C6 61.4903(12) 2_665 3_565 n
C5 C4 C7 13.93130(10) 2_665 1_555 n
C5 C4 H8 118.62790(20) 2_665 1_555 n
C5 C4 H9 113.0642(9) 2_665 1_555 n
C5 C4 H10 88.5708(8) 2_665 2_665 n
C5 C4 H11 44.3134(6) 2_665 2_665 n
C5 C4 H12 90.5830(9) 2_665 3_565 n
C5 C4 H13 112.03530(20) 2_665 3_565 n
N2 C4 C6 40.89290(10) 1_555 3_565 n
N2 C4 C7 112.1454(13) 1_555 1_555 n
N2 C4 H8 108.3980(10) 1_555 1_555 n
N2 C4 H9 113.09280(30) 1_555 1_555 n
N2 C4 H10 99.5302(8) 1_555 2_665 n
N2 C4 H11 140.1921(7) 1_555 2_665 n
N2 C4 H12 73.8963(8) 1_555 3_565 n
N2 C4 H13 83.0922 1_555 3_565 n
C6 C4 C7 73.8418(12) 3_565 1_555 n
C6 C4 H8 109.9386(4) 3_565 1_555 n
C6 C4 H9 141.70740(10) 3_565 1_555 n
C6 C4 H10 113.16230(30) 3_565 2_665 n
C6 C4 H11 99.4589(7) 3_565 2_665 n
C6 C4 H12 60.68480(30) 3_565 3_565 n
C6 C4 H13 112.08380(10) 3_565 3_565 n
C7 C4 H8 109.67290(30) 1_555 1_555 n
C7 C4 H9 108.0224(10) 1_555 1_555 n
C7 C4 H10 88.9889(9) 1_555 2_665 n
C7 C4 H11 30.4689(6) 1_555 2_665 n
C7 C4 H12 91.8191(11) 1_555 3_565 n
C7 C4 H13 114.96580(30) 1_555 3_565 n
H8 C4 H9 105.25930(20) 1_555 1_555 n
H8 C4 H10 136.32220(10) 1_555 2_665 n
H8 C4 H11 85.7317(8) 1_555 2_665 n
H8 C4 H12 49.40150(10) 1_555 3_565 n
H8 C4 H13 124.93840(10) 1_555 3_565 n
H9 C4 H10 31.42200(10) 1_555 2_665 n
H9 C4 H11 97.6869(9) 1_555 2_665 n
H9 C4 H12 152.9778 1_555 3_565 n
H9 C4 H13 31.07140(30) 1_555 3_565 n
H10 C4 H11 93.8810(12) 2_665 2_665 n
H10 C4 H12 173.1748 2_665 3_565 n
H10 C4 H13 26.9043(6) 2_665 3_565 n
H11 C4 H12 90.2347(12) 2_665 3_565 n
H11 C4 H13 119.6980(5) 2_665 3_565 n
H12 C4 H13 149.9689(7) 3_565 3_565 n
C2 C5 C4 67.4511(11) 1_555 3_565 n
C2 C5 N3 111.87810(30) 1_555 1_555 n
C2 C5 N3 99.6567(8) 1_555 2_665 n
C2 C5 C6 37.2017(7) 1_555 2_665 n
C2 C5 C7 119.2542(12) 1_555 3_565 n
C2 C5 C8 119.5430(13) 1_555 2_665 n
C2 C5 H8 53.2606(5) 1_555 3_565 n
C2 C5 H9 106.4202(7) 1_555 3_565 n
C2 C5 H10 107.9895(9) 1_555 1_555 n
C2 C5 H11 109.2114(13) 1_555 1_555 n
C2 C5 H12 17.34570(30) 1_555 2_665 n
C2 C5 H13 89.5790(12) 1_555 2_665 n
C2 C5 H14 91.9598(15) 1_555 3_565 n
C2 C5 H15 155.3210(4) 1_555 3_565 n
C4 C5 N3 142.23599(10) 3_565 1_555 n
C4 C5 N3 161.56560(20) 3_565 2_665 n
C4 C5 C6 56.1381(9) 3_565 2_665 n
C4 C5 C7 152.66690(30) 3_565 3_565 n
C4 C5 C8 139.6297(6) 3_565 2_665 n
C4 C5 H8 35.66150(30) 3_565 3_565 n
C4 C5 H9 38.9858(4) 3_565 3_565 n
C4 C5 H10 43.34040(10) 3_565 1_555 n
C4 C5 H11 104.9174(11) 3_565 1_555 n
C4 C5 H12 56.4145(8) 3_565 2_665 n
C4 C5 H13 26.51690(20) 3_565 2_665 n
C4 C5 H14 123.9503(7) 3_565 3_565 n
C4 C5 H15 127.1603(9) 3_565 3_565 n
N3 C5 N3 28.78280(10) 1_555 2_665 n
N3 C5 C6 99.2043(6) 1_555 2_665 n
N3 C5 C7 63.07500(20) 1_555 3_565 n
N3 C5 C8 75.6492(5) 1_555 2_665 n
N3 C5 H8 164.92731(20) 1_555 3_565 n
N3 C5 H9 123.73290(10) 1_555 3_565 n
N3 C5 H10 111.76880(10) 1_555 1_555 n
N3 C5 H11 110.1892(11) 1_555 1_555 n
N3 C5 H12 129.10159(10) 1_555 2_665 n
N3 C5 H13 121.50290(20) 1_555 2_665 n
N3 C5 H14 93.6245(6) 1_555 3_565 n
N3 C5 H15 69.96060(30) 1_555 3_565 n
N3 C5 C6 105.5539(8) 2_665 2_665 n
N3 C5 C7 44.93600(10) 2_665 3_565 n
N3 C5 C8 57.7506(4) 2_665 2_665 n
N3 C5 H8 145.14270(20) 2_665 3_565 n
N3 C5 H9 150.03490(10) 2_665 3_565 n
N3 C5 H10 139.8911 2_665 1_555 n
N3 C5 H11 91.5776(9) 2_665 1_555 n
N3 C5 H12 113.9169(5) 2_665 2_665 n
N3 C5 H13 149.92120(10) 2_665 2_665 n
N3 C5 H14 67.5299(5) 2_665 3_565 n
N3 C5 H15 69.8692(6) 2_665 3_565 n
C6 C5 C7 145.9296(8) 2_665 3_565 n
C6 C5 C8 153.0076(6) 2_665 2_665 n
C6 C5 H8 67.5297(8) 2_665 3_565 n
C6 C5 H9 87.3181(4) 2_665 3_565 n
C6 C5 H10 81.8172(4) 2_665 1_555 n
C6 C5 H11 143.5776(6) 2_665 1_555 n
C6 C5 H12 45.7727(8) 2_665 2_665 n
C6 C5 H13 65.8601(8) 2_665 2_665 n
C6 C5 H14 128.5619(7) 2_665 3_565 n
C6 C5 H15 165.4493(4) 2_665 3_565 n
C7 C5 C8 13.04470(30) 3_565 2_665 n
C7 C5 H8 123.9969(6) 3_565 3_565 n
C7 C5 H9 126.7358(4) 3_565 3_565 n
C7 C5 H10 130.89540(30) 3_565 1_555 n
C7 C5 H11 47.9059(9) 3_565 1_555 n
C7 C5 H12 121.7467(11) 3_565 2_665 n
C7 C5 H13 148.0074 3_565 2_665 n
C7 C5 H14 35.7249(4) 3_565 3_565 n
C7 C5 H15 37.9431(9) 3_565 3_565 n
C8 C5 H8 112.6696(8) 2_665 3_565 n
C8 C5 H9 117.85970(20) 2_665 3_565 n
C8 C5 H10 124.92220(20) 2_665 1_555 n
C8 C5 H11 34.9207(6) 2_665 1_555 n
C8 C5 H12 117.5753(12) 2_665 2_665 n
C8 C5 H13 139.52721(20) 2_665 2_665 n
C8 C5 H14 28.95220(20) 2_665 3_565 n
C8 C5 H15 35.8627(9) 2_665 3_565 n
H8 C5 H9 64.73780(10) 3_565 3_565 n
H8 C5 H10 74.54030(20) 3_565 1_555 n
H8 C5 H11 79.9686(13) 3_565 1_555 n
H8 C5 H12 36.21180(20) 3_565 2_665 n
H8 C5 H13 60.9028(4) 3_565 2_665 n
H8 C5 H14 89.7327(9) 3_565 3_565 n
H8 C5 H15 124.3314(5) 3_565 3_565 n
H9 C5 H10 13.948 3_565 1_555 n
H9 C5 H11 93.52470(30) 3_565 1_555 n
H9 C5 H12 94.5745(4) 3_565 2_665 n
H9 C5 H13 21.6873(4) 3_565 2_665 n
H9 C5 H14 124.91540(10) 3_565 3_565 n
H9 C5 H15 90.8397(4) 3_565 3_565 n
H10 C5 H11 105.57190(30) 1_555 1_555 n
H10 C5 H12 99.5229(7) 1_555 2_665 n
H10 C5 H13 18.42200(30) 1_555 2_665 n
H10 C5 H14 137.51180(10) 1_555 3_565 n
H10 C5 H15 93.0469(6) 1_555 3_565 n
H11 C5 H12 97.9745(14) 1_555 2_665 n
H11 C5 H13 112.4305(7) 1_555 2_665 n
H11 C5 H14 32.0155(4) 1_555 3_565 n
H11 C5 H15 50.9360(10) 1_555 3_565 n
H12 C5 H13 81.6011(9) 2_665 2_665 n
H12 C5 H14 88.6233(14) 2_665 3_565 n
H12 C5 H15 148.7656(5) 2_665 3_565 n
H13 C5 H14 141.21440(30) 2_665 3_565 n
H13 C5 H15 110.7924(9) 2_665 3_565 n
H14 C5 H15 63.4755(10) 3_565 3_565 n
C1 N1 C1 110.6163(4) 1_555 2_555 n
C1 N1 C1 112.6920(4) 1_555 3_555 n
C1 N1 C1 86.10040(30) 1_555 -4_556 n
C1 N1 C1 26.0411 1_555 -5_556 n
C1 N1 C1 126.1722(7) 1_555 -6_556 n
C1 N1 N1 39.20950(20) 1_555 2_555 n
C1 N1 N1 95.7108 1_555 3_555 n
C1 N1 N1 71.5120(4) 1_555 -4_557 n
C1 N1 N1 73.6537(4) 1_555 -5_557 n
C1 N1 N1 72.9295(4) 1_555 -6_557 n
C1 N1 H2 97.52220(20) 1_555 -4_557 n
C1 N1 H2 43.6492(6) 1_555 -5_557 n
C1 N1 H2 147.64900(10) 1_555 -6_557 n
C1 N1 C1 112.4176(4) 2_555 3_555 n
C1 N1 C1 127.6574(8) 2_555 -4_556 n
C1 N1 C1 84.62590(30) 2_555 -5_556 n
C1 N1 C1 26.1854 2_555 -6_556 n
C1 N1 N1 82.7089 2_555 2_555 n
C1 N1 N1 27.69190(20) 2_555 3_555 n
C1 N1 N1 72.7063(4) 2_555 -4_557 n
C1 N1 N1 71.3172(4) 2_555 -5_557 n
C1 N1 N1 73.4660(4) 2_555 -6_557 n
C1 N1 H2 150.39600(10) 2_555 -4_557 n
C1 N1 H2 95.65700(20) 2_555 -5_557 n
C1 N1 H2 43.8451(6) 2_555 -6_557 n
C1 N1 C1 26.6747 3_555 -4_556 n
C1 N1 C1 127.5824(8) 3_555 -5_556 n
C1 N1 C1 86.30960(30) 3_555 -6_556 n
C1 N1 N1 151.55200(20) 3_555 2_555 n
C1 N1 N1 139.76151(20) 3_555 3_555 n
C1 N1 N1 75.0402(5) 3_555 -4_557 n
C1 N1 N1 74.2947(5) 3_555 -5_557 n
C1 N1 N1 72.8943(4) 3_555 -6_557 n
C1 N1 H2 44.7542(7) 3_555 -4_557 n
C1 N1 H2 150.01830(10) 3_555 -5_557 n
C1 N1 H2 97.75890(20) 3_555 -6_557 n
C1 N1 C1 103.6460(7) -4_556 -5_556 n
C1 N1 C1 104.2507(7) -4_556 -6_556 n
C1 N1 N1 125.22490(20) -4_557 2_555 n
C1 N1 N1 153.0413(5) -4_557 3_555 n
C1 N1 N1 66.3784(6) -4_557 -4_557 n
C1 N1 N1 66.6421(6) -4_557 -5_557 n
C1 N1 N1 64.6340(6) -4_557 -6_557 n
C1 N1 H2 43.1417(10) -4_557 -4_557 n
C1 N1 H2 125.10940(20) -4_557 -5_557 n
C1 N1 H2 124.24330(20) -4_557 -6_557 n
C1 N1 C1 102.5345(7) -5_556 -6_556 n
C1 N1 N1 26.2774(5) -5_557 2_555 n
C1 N1 N1 71.31980(10) -5_557 3_555 n
C1 N1 N1 63.1192(5) -5_557 -4_557 n
C1 N1 N1 64.8612(6) -5_557 -5_557 n
C1 N1 N1 65.1286(6) -5_557 -6_557 n
C1 N1 H2 123.42020(20) -5_557 -4_557 n
C1 N1 H2 42.0578(10) -5_557 -5_557 n
C1 N1 H2 123.53800(20) -5_557 -6_557 n
C1 N1 N1 107.24480(10) -6_557 2_555 n
C1 N1 N1 53.53740(20) -6_557 3_555 n
C1 N1 N1 65.6402(6) -6_557 -4_557 n
C1 N1 N1 63.6400(5) -6_557 -5_557 n
C1 N1 N1 65.3962(6) -6_557 -6_557 n
C1 N1 H2 126.17220(20) -6_557 -4_557 n
C1 N1 H2 121.67520(20) -6_557 -5_557 n
C1 N1 H2 42.4342(10) -6_557 -6_557 n
N1 N1 N1 60.0 2_555 3_555 n
N1 N1 N1 87.70810(10) 2_555 -4_557 n
N1 N1 N1 89.1979 2_555 -5_557 n
N1 N1 N1 89.828 2_555 -6_557 n
N1 N1 H2 126.46600(10) 2_555 -4_557 n
N1 N1 H2 19.2498(4) 2_555 -5_557 n
N1 N1 H2 109.1642 2_555 -6_557 n
N1 N1 N1 88.6251 3_555 -4_557 n
N1 N1 N1 87.99440(10) 3_555 -5_557 n
N1 N1 N1 90.1146 3_555 -6_557 n
N1 N1 H2 160.2480(4) 3_555 -4_557 n
N1 N1 H2 69.43280(10) 3_555 -5_557 n
N1 N1 H2 52.32880(10) 3_555 -6_557 n
N1 N1 N1 2.17690(10) -4_557 -5_557 n
N1 N1 N1 2.17720(10) -4_557 -6_557 n
N1 N1 H2 109.4628(4) -4_557 -4_557 n
N1 N1 H2 105.1536(5) -4_557 -5_557 n
N1 N1 H2 108.0691(4) -4_557 -6_557 n
N1 N1 N1 2.17750(10) -5_557 -6_557 n
N1 N1 H2 109.7802(4) -5_557 -4_557 n
N1 N1 H2 106.8498(4) -5_557 -5_557 n
N1 N1 H2 106.0742(5) -5_557 -6_557 n
N1 N1 H2 107.7591(4) -6_557 -4_557 n
N1 N1 H2 107.1790(4) -6_557 -5_557 n
N1 N1 H2 107.8193(4) -6_557 -6_557 n
H2 N1 H2 111.4661(4) -4_557 -5_557 n
H2 N1 H2 112.2267(4) -4_557 -6_557 n
H2 N1 H2 110.1622(4) -5_557 -6_557 n
C5 N3 C5 130.0177(8) 1_555 3_565 n
C5 N3 N3 44.95980(10) 1_555 2_665 n
C5 N3 N3 101.7204 1_555 3_565 n
C5 N3 C6 105.3436(10) 1_555 1_555 n
C5 N3 C7 107.48690(10) 1_555 1_555 n
C5 N3 C7 134.73511(10) 1_555 2_665 n
C5 N3 C7 33.4118(7) 1_555 3_565 n
C5 N3 C8 113.93700(30) 1_555 1_555 n
C5 N3 H11 128.05009(10) 1_555 3_565 n
C5 N3 H14 97.54930(30) 1_555 2_665 n
C5 N3 N3 153.7201(5) 3_565 2_665 n
C5 N3 N3 106.25740(10) 3_565 3_565 n
C5 N3 C6 30.14260(20) 3_565 1_555 n
C5 N3 C7 108.08370(10) 3_565 1_555 n
C5 N3 C7 48.7136(10) 3_565 2_665 n
C5 N3 C7 162.57010(10) 3_565 3_565 n
C5 N3 C8 83.4688(11) 3_565 1_555 n
C5 N3 H11 43.9264(7) 3_565 3_565 n
C5 N3 H14 72.4503(6) 3_565 2_665 n
N3 N3 N3 60.0 2_665 3_565 n
N3 N3 C6 125.2048(7) 2_665 1_555 n
N3 N3 C7 63.3395 2_665 1_555 n
N3 N3 C7 157.2638(5) 2_665 2_665 n
N3 N3 C7 29.24310(10) 2_665 3_565 n
N3 N3 C8 122.7648(6) 2_665 1_555 n
N3 N3 H11 162.04111(30) 2_665 3_565 n
N3 N3 H14 130.11490(20) 2_665 2_665 n
N3 N3 C6 99.44430(20) 3_565 1_555 n
N3 N3 C7 11.58650(30) 3_565 1_555 n
N3 N3 C7 122.70080(10) 3_565 2_665 n
N3 N3 C7 86.6936 3_565 3_565 n
N3 N3 C8 123.1418(6) 3_565 1_555 n
N3 N3 H11 130.22510(10) 3_565 3_565 n
N3 N3 H14 154.6346(4) 3_565 2_665 n
C6 N3 C7 106.89580(20) 1_555 1_555 n
C6 N3 C7 77.4955(12) 1_555 2_665 n
C6 N3 C7 137.8233(4) 1_555 3_565 n
C6 N3 C8 111.0782(13) 1_555 1_555 n
C6 N3 H11 70.7864(10) 1_555 3_565 n
C6 N3 H14 91.1101(9) 1_555 2_665 n
C7 N3 C7 114.8477(4) 1_555 2_665 n
C7 N3 C7 86.97330(10) 1_555 3_565 n
C7 N3 C8 111.6563(9) 1_555 1_555 n
C7 N3 H11 123.49160(30) 1_555 3_565 n
C7 N3 H14 143.4333(7) 1_555 2_665 n
C7 N3 C7 133.0744(6) 2_665 3_565 n
C7 N3 C8 34.86790(10) 2_665 1_555 n
C7 N3 H11 10.08670(10) 2_665 3_565 n
C7 N3 H14 37.52380(10) 2_665 2_665 n
C7 N3 C8 99.3926(7) 3_565 1_555 n
C7 N3 H11 133.8158(4) 3_565 3_565 n
C7 N3 H14 100.88650(30) 3_565 2_665 n
C8 N3 H11 40.32660(30) 1_555 3_565 n
C8 N3 H14 32.03790(20) 1_555 2_665 n
H11 N3 H14 33.71 3_565 2_665 n
C2 N2 C2 135.8117(6) 1_555 2_665 n
C2 N2 C3 108.07350(10) 1_555 1_555 n
C2 N2 C3 61.0666(7) 1_555 3_565 n
C2 N2 C4 106.0695(10) 1_555 1_555 n
C2 N2 C6 100.5828(10) 1_555 3_565 n
C2 N2 H4 179.0995 1_555 2_665 n
C2 N2 H6 109.26750(30) 1_555 3_565 n
C2 N2 H7 52.5552(9) 1_555 3_565 n
C2 N2 H13 93.3239(7) 1_555 3_565 n
C2 N2 C3 53.8729(4) 2_665 1_555 n
C2 N2 C3 112.38850(30) 2_665 3_565 n
C2 N2 C4 59.44310(20) 2_665 1_555 n
C2 N2 C6 45.64650(20) 2_665 3_565 n
C2 N2 H4 45.0106(6) 2_665 2_665 n
C2 N2 H6 86.4718(8) 2_665 3_565 n
C2 N2 H7 167.12601(20) 2_665 3_565 n
C2 N2 H13 79.9302(5) 2_665 3_565 n
C3 N2 C3 58.94970(10) 1_555 3_565 n
C3 N2 C4 110.73980(20) 1_555 1_555 n
C3 N2 C6 87.1548(7) 1_555 3_565 n
C3 N2 H4 72.07240(10) 1_555 2_665 n
C3 N2 H6 46.35150(30) 1_555 3_565 n
C3 N2 H7 116.9347(6) 1_555 3_565 n
C3 N2 H13 131.05330(10) 1_555 3_565 n
C3 N2 C4 154.15530(10) 3_565 1_555 n
C3 N2 C6 127.5921(4) 3_565 3_565 n
C3 N2 H4 118.5113(7) 3_565 2_665 n
C3 N2 H6 49.6280(4) 3_565 3_565 n
C3 N2 H7 60.6872(4) 3_565 3_565 n
C3 N2 H13 153.3262 3_565 3_565 n
C4 N2 C6 28.0937(5) 1_555 3_565 n
C4 N2 H4 74.6427(10) 1_555 2_665 n
C4 N2 H6 142.7034(7) 1_555 3_565 n
C4 N2 H7 131.7464(4) 1_555 3_565 n
C4 N2 H13 20.64870(30) 1_555 3_565 n
C6 N2 H4 80.3067(10) 3_565 2_665 n
C6 N2 H6 130.1860(11) 3_565 3_565 n
C6 N2 H7 147.1924 3_565 3_565 n
C6 N2 H13 45.0727(8) 3_565 3_565 n
H4 N2 H6 70.1551(4) 2_665 3_565 n
H4 N2 H7 126.5601(9) 2_665 3_565 n
H4 N2 H13 87.2006(7) 2_665 3_565 n
H6 N2 H7 80.9188(11) 3_565 3_565 n
H6 N2 H13 156.9999(4) 3_565 3_565 n
H7 N2 H13 111.0977(7) 3_565 3_565 n
Al2 O1 P1 144.2(12) 6_564 1_555 n
Al2 O1 Si1 144.2(12) 6_564 1_555 n
P1 O1 Si1 0.0 1_555 1_555 n
Al1 O2 P2 144.3(12) 1_555 6_665 n
Al1 O2 Si2 144.3(12) 1_555 6_665 n
P2 O2 Si2 0.0 6_665 6_665 n
Al1 O3 P1 148.0(5) 6_564 1_555 n
Al1 O3 Si1 148.0(5) 6_564 1_555 n
P1 O3 Si1 0.0 1_555 1_555 n
Al2 O4 P2 146.7(5) 6_564 1_555 n
Al2 O4 Si2 146.7(5) 6_564 1_555 n
P2 O4 Si2 0.0 1_555 1_555 n
Al1 O5 P1 152.2(6) 4_544 1_655 n
Al1 O5 Si1 152.2(6) 4_544 1_655 n
P1 O5 Si1 0.0 1_655 1_655 n
Al2 O6 P2 139.7(6) -1_666 1_555 n
Al2 O6 Si2 139.7(6) -1_666 1_555 n
P2 O6 Si2 0.0 1_555 1_555 n
Al2 O7 P2 156.6(7) 4_554 1_555 n
Al2 O7 Si2 156.6(7) 4_554 1_555 n
P2 O7 Si2 0.0 1_555 1_555 n
Al1 O8 P1 145.1(6) -5_456 1_555 n
Al1 O8 Si1 145.1(6) -5_456 1_555 n
P1 O8 Si1 0.0 1_555 1_555 n
O1 P1 O3 112.4(10) 1_555 1_555 n
O1 P1 O5 103.6(5) 1_555 1_455 n
O1 P1 O8 104.4(6) 1_555 1_555 n
O3 P1 O5 116.21(34) 1_555 1_455 n
O3 P1 O8 113.6(7) 1_555 1_555 n
O5 P1 O8 105.5(10) 1_455 1_555 n
O2 P2 O4 112.3(9) 6_564 1_555 n
O2 P2 O6 102.0(6) 6_564 1_555 n
O2 P2 O7 106.5(5) 6_564 1_555 n
O4 P2 O6 113.4(4) 1_555 1_555 n
O4 P2 O7 111.68(27) 1_555 1_555 n
O6 P2 O7 110.3(7) 1_555 1_555 n
O1 Si1 O3 112.4(10) 1_555 1_555 n
O1 Si1 O5 103.6(5) 1_555 1_455 n
O1 Si1 O8 104.4(6) 1_555 1_555 n
O3 Si1 O5 116.21(34) 1_555 1_455 n
O3 Si1 O8 113.6(7) 1_555 1_555 n
O5 Si1 O8 105.5(10) 1_455 1_555 n
O2 Si2 O4 112.3(9) 6_564 1_555 n
O2 Si2 O6 102.0(6) 6_564 1_555 n
O2 Si2 O7 106.5(5) 6_564 1_555 n
O4 Si2 O6 113.4(4) 1_555 1_555 n
O4 Si2 O7 111.68(27) 1_555 1_555 n
O6 Si2 O7 110.3(7) 1_555 1_555 n
C1 H1 H3 42.39250(10) 1_555 -5_557 n
C1 H2 C1 35.3896(7) 1_555 -5_556 n
C1 H2 N1 67.64440(30) 1_555 -4_557 n
C1 H2 N1 68.08900(30) 1_555 -5_557 n
C1 H2 N1 67.96290(30) 1_555 -6_557 n
C1 H2 H3 54.0077(9) 1_555 -5_557 n
C1 H2 N1 62.97510(30) -5_557 -4_557 n
C1 H2 N1 63.17650(30) -5_557 -5_557 n
C1 H2 N1 63.95040(30) -5_557 -6_557 n
C1 H2 H3 65.8458(10) -5_557 -5_557 n
N1 H2 N1 0.0 -4_557 -5_557 n
N1 H2 N1 1.2051 -4_557 -6_557 n
N1 H2 H3 121.2721(12) -4_557 -5_557 n
N1 H2 N1 1.403 -5_557 -6_557 n
N1 H2 H3 121.6859(12) -5_557 -5_557 n
N1 H2 H3 121.7120(12) -6_557 -5_557 n
C2 C6 C3 88.4467(10) 3_565 1_555 n
C2 C6 C3 49.9818(4) 3_565 2_665 n
C2 C6 C4 107.43830(30) 3_565 2_665 n
C2 C6 C5 116.1069(6) 3_565 3_565 n
C2 C6 N3 105.4006(8) 3_565 1_555 n
C2 C6 N2 90.0995(12) 3_565 2_665 n
C2 C6 C7 106.4906(9) 3_565 2_665 n
C2 C6 H4 44.84140(20) 3_565 3_565 n
C2 C6 H8 65.30220(10) 3_565 2_665 n
C2 C6 H10 140.32829(20) 3_565 3_565 n
C2 C6 H12 25.5816 3_565 1_555 n
C2 C6 H13 129.01540(10) 3_565 1_555 n
C3 C6 C3 43.3820(7) 1_555 2_665 n
C3 C6 C4 131.16080(10) 1_555 2_665 n
C3 C6 C5 148.7017(6) 1_555 3_565 n
C3 C6 N3 113.1262(13) 1_555 1_555 n
C3 C6 N2 20.9219(4) 1_555 2_665 n
C3 C6 C7 141.7045(7) 1_555 2_665 n
C3 C6 H4 69.6480(14) 1_555 3_565 n
C3 C6 H8 126.4011(7) 1_555 2_665 n
C3 C6 H10 114.5384(6) 1_555 3_565 n
C3 C6 H12 107.3174(10) 1_555 1_555 n
C3 C6 H13 108.71370(20) 1_555 1_555 n
C3 C6 C4 148.78360(20) 2_665 2_665 n
C3 C6 C5 142.3595(6) 2_665 3_565 n
C3 C6 N3 100.9521(14) 2_665 1_555 n
C3 C6 N2 55.9827(10) 2_665 2_665 n
C3 C6 C7 124.9277(10) 2_665 2_665 n
C3 C6 H4 59.3685(10) 2_665 3_565 n
C3 C6 H8 110.84510(30) 2_665 2_665 n
C3 C6 H10 156.85170(10) 2_665 3_565 n
C3 C6 H12 74.4219(4) 2_665 1_555 n
C3 C6 H13 145.7309(4) 2_665 1_555 n
C4 C6 C5 62.37160(30) 2_665 3_565 n
C4 C6 N3 106.6428(12) 2_665 1_555 n
C4 C6 N2 111.0134(4) 2_665 2_665 n
C4 C6 C7 78.5340(7) 2_665 2_665 n
C4 C6 H4 89.4690(9) 2_665 3_565 n
C4 C6 H8 42.15290(20) 2_665 2_665 n
C4 C6 H10 33.11400(10) 2_665 3_565 n
C4 C6 H12 81.95850(30) 2_665 1_555 n
C4 C6 H13 27.6922 2_665 1_555 n
C5 C6 N3 44.3035(9) 3_565 1_555 n
C5 C6 N2 153.7854(6) 3_565 2_665 n
C5 C6 C7 17.4407(4) 3_565 2_665 n
C5 C6 H4 141.4720(8) 3_565 3_565 n
C5 C6 H8 83.33350(20) 3_565 2_665 n
C5 C6 H10 58.9466(5) 3_565 3_565 n
C5 C6 H12 102.3773(5) 3_565 1_555 n
C5 C6 H13 71.84140(20) 3_565 1_555 n
N3 C6 N2 132.4211(9) 1_555 2_665 n
N3 C6 C7 29.4042(5) 1_555 2_665 n
N3 C6 H4 150.0318(5) 1_555 3_565 n
N3 C6 H8 118.4576(5) 1_555 2_665 n
N3 C6 H10 94.9803(12) 1_555 3_565 n
N3 C6 H12 111.66690(30) 1_555 1_555 n
N3 C6 H13 110.3310(9) 1_555 1_555 n
N2 C6 C7 157.7936(5) 2_665 2_665 n
N2 C6 H4 58.1264(12) 2_665 3_565 n
N2 C6 H8 108.9483(4) 2_665 2_665 n
N2 C6 H10 100.8767(9) 2_665 3_565 n
N2 C6 H12 101.5566(10) 2_665 1_555 n
N2 C6 H13 91.6192(5) 2_665 1_555 n
C7 C6 H4 143.8004(8) 2_665 3_565 n
C7 C6 H8 91.6461 2_665 2_665 n
C7 C6 H10 75.9029(9) 2_665 3_565 n
C7 C6 H12 99.6049(6) 2_665 1_555 n
C7 C6 H13 89.2224(6) 2_665 1_555 n
H4 C6 H8 58.6497(6) 3_565 2_665 n
H4 C6 H10 111.2473(7) 3_565 3_565 n
H4 C6 H12 44.52440(20) 3_565 1_555 n
H4 C6 H13 95.7477(4) 3_565 1_555 n
H8 C6 H10 75.09300(10) 2_665 3_565 n
H8 C6 H12 39.94730(10) 2_665 1_555 n
H8 C6 H13 66.078 2_665 1_555 n
H10 C6 H12 115.01600(20) 3_565 1_555 n
H10 C6 H13 15.56550(20) 3_565 1_555 n
H12 C6 H13 105.32900(10) 1_555 1_555 n
C4 C7 C5 13.40190(20) 1_555 2_665 n
C4 C7 N3 110.6710(9) 1_555 1_555 n
C4 C7 N3 96.2299(6) 1_555 2_665 n
C4 C7 N3 99.5662(11) 1_555 3_565 n
C4 C7 C6 27.6243(5) 1_555 3_565 n
C4 C7 C8 142.2891(7) 1_555 3_565 n
C4 C7 H11 69.7663(6) 1_555 2_665 n
C4 C7 H14 108.93310(30) 1_555 1_555 n
C4 C7 H15 109.0630(13) 1_555 1_555 n
C4 C7 H16 106.5890(6) 1_555 3_565 n
C4 C7 H17 104.4039(15) 1_555 3_565 n
C5 C7 N3 97.4108(7) 2_665 1_555 n
C5 C7 N3 83.5132(4) 2_665 2_665 n
C5 C7 N3 86.3504(9) 2_665 3_565 n
C5 C7 C6 16.62960(30) 2_665 3_565 n
C5 C7 C8 155.6836(5) 2_665 3_565 n
C5 C7 H11 83.0593(4) 2_665 2_665 n
C5 C7 H14 117.50410(10) 2_665 1_555 n
C5 C7 H15 114.2079(13) 2_665 1_555 n
C5 C7 H16 117.3047(4) 2_665 3_565 n
C5 C7 H17 114.7850(13) 2_665 3_565 n
N3 C7 N3 29.9668 1_555 2_665 n
N3 C7 N3 11.14960(20) 1_555 3_565 n
N3 C7 C6 84.2355(4) 1_555 3_565 n
N3 C7 C8 106.50090(20) 1_555 3_565 n
N3 C7 H11 164.8457 1_555 2_665 n
N3 C7 H14 111.71540(10) 1_555 1_555 n
N3 C7 H15 111.92960(10) 1_555 1_555 n
N3 C7 H16 122.93060(10) 1_555 3_565 n
N3 C7 H17 134.66270(30) 1_555 3_565 n
N3 C7 N3 28.056 2_665 3_565 n
N3 C7 C6 76.66010(30) 2_665 3_565 n
N3 C7 C8 119.72920(10) 2_665 3_565 n
N3 C7 H11 162.43600(10) 2_665 2_665 n
N3 C7 H14 141.39900(10) 2_665 1_555 n
N3 C7 H15 94.0253(4) 2_665 1_555 n
N3 C7 H16 151.679 2_665 3_565 n
N3 C7 H17 120.4455 2_665 3_565 n
N3 C7 C6 73.1003(7) 3_565 3_565 n
N3 C7 C8 117.3989(4) 3_565 3_565 n
N3 C7 H11 160.26939(30) 3_565 2_665 n
N3 C7 H14 116.26640(20) 3_565 1_555 n
N3 C7 H15 118.3473(4) 3_565 1_555 n
N3 C7 H16 128.29590(20) 3_565 3_565 n
N3 C7 H17 143.1647 3_565 3_565 n
C6 C7 C8 162.0903(4) 3_565 3_565 n
C6 C7 H11 93.13190(20) 3_565 2_665 n
C6 C7 H14 113.85220(20) 3_565 1_555 n
C6 C7 H15 129.1492(10) 3_565 1_555 n
C6 C7 H16 117.5807(4) 3_565 3_565 n
C6 C7 H17 131.3361(10) 3_565 3_565 n
C8 C7 H11 72.71120(10) 3_565 2_665 n
C8 C7 H14 49.15360(20) 3_565 1_555 n
C8 C7 H15 60.8078(12) 3_565 1_555 n
C8 C7 H16 44.5562 3_565 3_565 n
C8 C7 H17 49.1201(10) 3_565 3_565 n
H11 C7 H14 55.8512 2_665 1_555 n
H11 C7 H15 81.26130(10) 2_665 1_555 n
H11 C7 H16 45.88500(10) 2_665 3_565 n
H11 C7 H17 56.50080(30) 2_665 3_565 n
H14 C7 H15 104.2985(9) 1_555 1_555 n
H14 C7 H16 12.3619 1_555 3_565 n
H14 C7 H17 81.7262(5) 1_555 3_565 n
H15 C7 H16 94.1221(9) 1_555 3_565 n
H15 C7 H17 26.4392(4) 1_555 3_565 n
H16 C7 H17 70.2557(5) 3_565 3_565 n
C5 C8 N3 38.7807(7) 3_565 1_555 n
C5 C8 C7 11.27170(20) 3_565 2_665 n
C5 C8 C9 156.2651(5) 3_565 1_555 n
C5 C8 H11 36.1854(6) 3_565 3_565 n
C5 C8 H14 68.0809(12) 3_565 2_665 n
C5 C8 H15 65.3713(5) 3_565 2_665 n
C5 C8 H16 89.3999(8) 3_565 1_555 n
C5 C8 H17 82.2048(8) 3_565 1_555 n
N3 C8 C7 27.7333(5) 1_555 2_665 n
N3 C8 C9 118.1559(12) 1_555 1_555 n
N3 C8 H11 74.0999(13) 1_555 3_565 n
N3 C8 H14 80.1677(13) 1_555 2_665 n
N3 C8 H15 77.09020(20) 1_555 2_665 n
N3 C8 H16 108.8168(11) 1_555 1_555 n
N3 C8 H17 108.89970(20) 1_555 1_555 n
C7 C8 C9 145.0456(7) 2_665 1_555 n
C7 C8 H11 47.4036(8) 2_665 3_565 n
C7 C8 H14 72.6208(13) 2_665 2_665 n
C7 C8 H15 65.9519(5) 2_665 2_665 n
C7 C8 H16 96.8852(10) 2_665 1_555 n
C7 C8 H17 88.5733(7) 2_665 1_555 n
C9 C8 H11 167.54840(10) 1_555 3_565 n
C9 C8 H14 121.2983(9) 1_555 2_665 n
C9 C8 H15 109.9882(4) 1_555 2_665 n
C9 C8 H16 108.0816(4) 1_555 1_555 n
C9 C8 H17 107.8937(10) 1_555 1_555 n
H11 C8 H14 56.0064(8) 3_565 2_665 n
H11 C8 H15 73.65400(20) 3_565 2_665 n
H11 C8 H16 63.43300(20) 3_565 1_555 n
H11 C8 H17 67.5919(9) 3_565 1_555 n
H14 C8 H15 128.6967(6) 2_665 2_665 n
H14 C8 H16 28.83490(30) 2_665 1_555 n
H14 C8 H17 117.80970(10) 2_665 1_555 n
H15 C8 H16 132.04311(10) 2_665 1_555 n
H15 C8 H17 36.18830(10) 2_665 1_555 n
H16 C8 H17 104.09080(20) 1_555 1_555 n
C8 C9 C9 109.8268(14) 1_555 -6_557 n
C8 C9 H15 66.8589(14) 1_555 3_565 n
C8 C9 H18 108.5841(8) 1_555 1_555 n
C8 C9 H19 111.01710(20) 1_555 1_555 n
C8 C9 H19 94.13910(30) 1_555 2_665 n
C8 C9 H19 87.6669(7) 1_555 3_565 n
C8 C9 H19 126.1935(8) 1_555 -4_667 n
C8 C9 H19 98.5651(9) 1_555 -6_557 n
C9 C9 H15 167.60770(20) -6_557 3_565 n
C9 C9 H18 134.1661(4) -6_557 1_555 n
C9 C9 H19 83.3927(4) -6_557 1_555 n
C9 C9 H19 72.45200(10) -6_557 2_665 n
C9 C9 H19 55.3973 -6_557 3_565 n
C9 C9 H19 58.7771(8) -6_557 -4_667 n
C9 C9 H19 47.78540(30) -6_557 -6_557 n
H15 C9 H18 56.05260(20) 3_565 1_555 n
H15 C9 H19 86.7867(6) 3_565 1_555 n
H15 C9 H19 95.60510(30) 3_565 2_665 n
H15 C9 H19 112.21060(20) 3_565 3_565 n
H15 C9 H19 112.6740(10) 3_565 -4_667 n
H15 C9 H19 120.0258(5) 3_565 -6_557 n
H18 C9 H19 105.10350(10) 1_555 1_555 n
H18 C9 H19 128.1509 1_555 2_665 n
H18 C9 H19 149.5667 1_555 3_565 n
H18 C9 H19 113.58200(10) 1_555 -4_667 n
H18 C9 H19 144.87540(10) 1_555 -6_557 n
H19 C9 H19 24.0297 1_555 2_665 n
H19 C9 H19 44.46380(10) 1_555 3_565 n
H19 C9 H19 26.6923(4) 1_555 -4_667 n
H19 C9 H19 42.63520(10) 1_555 -6_557 n
H19 C9 H19 22.019 2_665 3_565 n
H19 C9 H19 32.8093(4) 2_665 -4_667 n
H19 C9 H19 24.97510(20) 2_665 -6_557 n
H19 C9 H19 40.52160(10) 3_565 -4_667 n
H19 C9 H19 11.49920(20) 3_565 -6_557 n
H19 C9 H19 31.73190(10) -4_667 -6_557 n
C2 H4 C3 54.0594(5) 1_555 3_565 n
C2 H4 N2 75.2501(4) 1_555 3_565 n
C2 H4 C6 43.5853(8) 1_555 2_665 n
C2 H4 H7 58.0480(9) 1_555 3_565 n
C2 H4 H8 65.2610(13) 1_555 3_565 n
C2 H4 H12 25.1896(4) 1_555 2_665 n
C3 H4 N2 56.9725 3_565 3_565 n
C3 H4 C6 66.0154(4) 3_565 2_665 n
C3 H4 H7 40.47920(10) 3_565 3_565 n
C3 H4 H8 117.1074(7) 3_565 3_565 n
C3 H4 H12 78.91360(10) 3_565 2_665 n
N2 H4 C6 41.56690(20) 3_565 2_665 n
N2 H4 H7 97.39180(10) 3_565 3_565 n
N2 H4 H8 95.0938(9) 3_565 3_565 n
N2 H4 H12 84.8083(7) 3_565 2_665 n
C6 H4 H7 94.08370(30) 2_665 3_565 n
C6 H4 H8 59.2510(13) 2_665 3_565 n
C6 H4 H12 44.0733(9) 2_665 2_665 n
H7 H4 H8 115.79030(10) 3_565 3_565 n
H7 H4 H12 78.6600(7) 3_565 2_665 n
H8 H4 H12 40.3287(9) 3_565 2_665 n
C2 H5 H8 64.80030(20) 1_555 3_565 n
C2 H5 H12 26.30240(10) 1_555 2_665 n
H8 H5 H12 38.53220(10) 3_565 2_665 n
C3 H6 C3 67.7090(13) 1_555 2_665 n
C3 H6 C3 50.7311(6) 1_555 3_565 n
C3 H6 N2 29.7869(6) 1_555 2_665 n
C3 H6 H6 95.44910(10) 1_555 2_665 n
C3 H6 H6 62.9253(5) 1_555 3_565 n
C3 H6 C3 50.6089(6) 2_665 3_565 n
C3 H6 N2 68.2342(14) 2_665 2_665 n
C3 H6 H6 60.1425(5) 2_665 2_665 n
C3 H6 H6 93.74010(10) 2_665 3_565 n
C3 H6 N2 75.5923(11) 3_565 2_665 n
C3 H6 H6 44.7563(5) 3_565 2_665 n
C3 H6 H6 43.1686(5) 3_565 3_565 n
N2 H6 H6 117.2453(6) 2_665 2_665 n
N2 H6 H6 92.1952 2_665 3_565 n
H6 H6 H6 60.0 2_665 3_565 n
C2 H7 C3 69.62770(20) 2_665 1_555 n
C2 H7 N2 76.0124(9) 2_665 2_665 n
C2 H7 H4 48.2100(5) 2_665 2_665 n
C3 H7 N2 35.3712 1_555 2_665 n
C3 H7 H4 81.24700(10) 1_555 2_665 n
N2 H7 H4 109.4401(4) 2_665 2_665 n
C2 H8 C4 70.3806(4) 2_665 1_555 n
C2 H8 C5 62.2151(8) 2_665 2_665 n
C2 H8 C6 42.48080(20) 2_665 3_565 n
C2 H8 H4 43.67020(10) 2_665 2_665 n
C2 H8 H5 42.4669 2_665 2_665 n
C2 H8 H12 4.2824 2_665 3_565 n
C2 H8 H13 84.07930(20) 2_665 3_565 n
C4 H8 C5 25.71070(10) 1_555 2_665 n
C4 H8 C6 27.90860(20) 1_555 3_565 n
C4 H8 H4 81.8465(8) 1_555 2_665 n
C4 H8 H5 106.63410(10) 1_555 2_665 n
C4 H8 H12 73.29410(30) 1_555 3_565 n
C4 H8 H13 17.723 1_555 3_565 n
C5 H8 C6 29.1368(6) 2_665 3_565 n
C5 H8 H4 91.0754(13) 2_665 2_665 n
C5 H8 H5 87.61290(20) 2_665 2_665 n
C5 H8 H12 63.4458(7) 2_665 3_565 n
C5 H8 H13 42.35240(10) 2_665 3_565 n
C6 H8 H4 62.0992(6) 3_565 2_665 n
C6 H8 H5 80.9364 3_565 2_665 n
C6 H8 H12 45.49890(10) 3_565 3_565 n
C6 H8 H13 42.5971 3_565 3_565 n
H4 H8 H5 69.8672 2_665 2_665 n
H4 H8 H12 46.44500(10) 2_665 3_565 n
H4 H8 H13 83.9107(6) 2_665 3_565 n
H5 H8 H12 38.3384 2_665 3_565 n
H5 H8 H13 123.3274 2_665 3_565 n
H12 H8 H13 87.54410(20) 3_565 3_565 n
C4 H9 C5 27.9501(5) 1_555 2_665 n
C4 H9 H10 40.88980(10) 1_555 2_665 n
C4 H9 H13 24.4794 1_555 3_565 n
C5 H9 H10 26.15770(10) 2_665 2_665 n
C5 H9 H13 38.0247(8) 2_665 3_565 n
H10 H9 H13 31.7701(5) 2_665 3_565 n
C4 H10 C5 48.0888(6) 3_565 1_555 n
C4 H10 C6 33.72360(20) 3_565 2_665 n
C4 H10 H9 107.68830(10) 3_565 3_565 n
C4 H10 H13 43.5738 3_565 2_665 n
C5 H10 C6 39.2362(9) 1_555 2_665 n
C5 H10 H9 139.89450(10) 1_555 3_565 n
C5 H10 H13 88.0925(6) 1_555 2_665 n
C6 H10 H9 138.45370(30) 2_665 3_565 n
C6 H10 H13 54.5919(4) 2_665 2_665 n
H9 H10 H13 87.37350(10) 3_565 2_665 n
C4 H11 C5 30.7692(5) 3_565 1_555 n
C4 H11 N3 75.04170(30) 3_565 2_665 n
C4 H11 C7 79.76480(10) 3_565 3_565 n
C4 H11 C8 139.4815(7) 3_565 2_665 n
C4 H11 H14 126.74990(20) 3_565 3_565 n
C4 H11 H15 104.6633(12) 3_565 3_565 n
C4 H11 H16 142.095 3_565 2_665 n
C4 H11 H17 123.2493(13) 3_565 2_665 n
C5 H11 N3 44.49600(20) 1_555 2_665 n
C5 H11 C7 49.0348(4) 1_555 3_565 n
C5 H11 C8 108.8939(12) 1_555 2_665 n
C5 H11 H14 108.78460(20) 1_555 3_565 n
C5 H11 H15 86.8205(15) 1_555 3_565 n
C5 H11 H16 134.84731(20) 1_555 2_665 n
C5 H11 H17 115.2490(12) 1_555 2_665 n
N3 H11 C7 9.64390(20) 2_665 3_565 n
N3 H11 C8 65.5735(10) 2_665 2_665 n
N3 H11 H14 73.85450(20) 2_665 3_565 n
N3 H11 H15 68.5613(7) 2_665 3_565 n
N3 H11 H16 101.11650(20) 2_665 2_665 n
N3 H11 H17 98.1735(5) 2_665 2_665 n
C7 H11 C8 59.8852(7) 3_565 2_665 n
C7 H11 H14 76.62820(10) 3_565 3_565 n
C7 H11 H15 58.9670(6) 3_565 3_565 n
C7 H11 H16 102.70050(10) 3_565 2_665 n
C7 H11 H17 88.55310(30) 3_565 2_665 n
C8 H11 H14 50.58570(10) 2_665 3_565 n
C8 H11 H15 52.6796(7) 2_665 3_565 n
C8 H11 H16 59.1899(4) 2_665 2_665 n
C8 H11 H17 56.9528(10) 2_665 2_665 n
H14 H11 H15 102.6734(6) 3_565 3_565 n
H14 H11 H16 27.7104 3_565 2_665 n
H14 H11 H17 103.1786(9) 3_565 2_665 n
H15 H11 H16 108.8200(11) 3_565 2_665 n
H15 H11 H17 31.07870(30) 3_565 2_665 n
H16 H11 H17 94.6512(12) 2_665 2_665 n
C2 H12 C4 113.31050(30) 3_565 2_665 n
C2 H12 C5 95.4846(7) 3_565 3_565 n
C2 H12 C6 76.0996(4) 3_565 1_555 n
C2 H12 H4 78.1324(8) 3_565 3_565 n
C2 H12 H5 89.42840(10) 3_565 3_565 n
C2 H12 H8 166.9481 3_565 2_665 n
C4 H12 C5 33.00250(10) 2_665 3_565 n
C4 H12 C6 37.35670(10) 2_665 1_555 n
C4 H12 H4 95.6521(11) 2_665 3_565 n
C4 H12 H5 145.9553(7) 2_665 3_565 n
C4 H12 H8 57.30440(20) 2_665 2_665 n
C5 H12 C6 31.85000(30) 3_565 1_555 n
C5 H12 H4 120.3733(12) 3_565 3_565 n
C5 H12 H5 124.9416(8) 3_565 3_565 n
C5 H12 H8 80.3424(5) 3_565 2_665 n
C6 H12 H4 91.4023(8) 1_555 3_565 n
C6 H12 H5 147.42070(30) 1_555 3_565 n
C6 H12 H8 94.55370(30) 1_555 2_665 n
H4 H12 H5 114.3131(4) 3_565 3_565 n
H4 H12 H8 93.2263(7) 3_565 2_665 n
H5 H12 H8 103.12950(10) 3_565 2_665 n
C4 H13 C5 41.44770(30) 2_665 3_565 n
C4 H13 N2 76.25910(30) 2_665 2_665 n
C4 H13 C6 40.22400(10) 2_665 1_555 n
C4 H13 H8 37.33860(10) 2_665 2_665 n
C4 H13 H9 124.44930(30) 2_665 2_665 n
C4 H13 H10 109.5219(6) 2_665 3_565 n
C5 H13 N2 83.8873(13) 3_565 2_665 n
C5 H13 C6 42.2985(10) 3_565 1_555 n
C5 H13 H8 76.7448(4) 3_565 2_665 n
C5 H13 H9 120.2880(12) 3_565 2_665 n
C5 H13 H10 73.4854(9) 3_565 3_565 n
N2 H13 C6 43.30810(30) 2_665 1_555 n
N2 H13 H8 89.4140(4) 2_665 2_665 n
N2 H13 H9 155.3162 2_665 2_665 n
N2 H13 H10 129.4501(9) 2_665 3_565 n
C6 H13 H8 71.32500(10) 1_555 2_665 n
C6 H13 H9 161.31239(20) 1_555 2_665 n
C6 H13 H10 109.84250(10) 1_555 3_565 n
H8 H13 H9 100.42790(20) 2_665 2_665 n
H8 H13 H10 126.38460(30) 2_665 3_565 n
H9 H13 H10 60.8565(6) 2_665 3_565 n
C5 H14 N3 40.01980(10) 2_665 3_565 n
C5 H14 C7 26.77100(30) 2_665 1_555 n
C5 H14 C8 82.9670(14) 2_665 3_565 n
C5 H14 H11 39.19990(10) 2_665 2_665 n
C5 H14 H16 135.4588(4) 2_665 3_565 n
N3 H14 C7 26.2098 3_565 1_555 n
N3 H14 C8 67.7944(12) 3_565 3_565 n
N3 H14 H11 72.43550(20) 3_565 2_665 n
N3 H14 H16 166.33611(10) 3_565 3_565 n
C7 H14 C8 58.2255(11) 1_555 3_565 n
C7 H14 H11 47.52060(10) 1_555 2_665 n
C7 H14 H16 141.7943 1_555 3_565 n
C8 H14 H11 73.4079(7) 3_565 2_665 n
C8 H14 H16 100.0510(12) 3_565 3_565 n
H11 H14 H16 98.63960(30) 2_665 3_565 n
C5 H15 C7 27.8490(5) 2_665 1_555 n
C5 H15 C8 78.76600(30) 2_665 3_565 n
C5 H15 C9 152.1381(5) 2_665 2_665 n
C5 H15 H11 42.2435(5) 2_665 2_665 n
C5 H15 H17 107.5609(7) 2_665 3_565 n
C5 H15 H18 157.6380(4) 2_665 2_665 n
C7 H15 C8 53.2403(7) 1_555 3_565 n
C7 H15 C9 138.6559(7) 1_555 2_665 n
C7 H15 H11 39.7717(5) 1_555 2_665 n
C7 H15 H17 106.0307(6) 1_555 3_565 n
C7 H15 H18 170.41679(10) 1_555 2_665 n
C8 H15 C9 106.16420(30) 3_565 2_665 n
C8 H15 H11 53.6664(4) 3_565 2_665 n
C8 H15 H17 74.56840(10) 3_565 3_565 n
C8 H15 H18 117.7155(6) 3_565 2_665 n
C9 H15 H11 158.14030(10) 2_665 2_665 n
C9 H15 H17 100.1111(12) 2_665 3_565 n
C9 H15 H18 42.4958(8) 2_665 2_665 n
H11 H15 H17 68.3582(11) 2_665 3_565 n
H11 H15 H18 134.1258(6) 2_665 2_665 n
H17 H15 H18 66.2668(5) 3_565 2_665 n
C7 H16 C8 38.5587(9) 2_665 1_555 n
C7 H16 H11 31.41460(10) 2_665 3_565 n
C7 H16 H14 25.84370(10) 2_665 2_665 n
C8 H16 H11 57.3771(7) 1_555 3_565 n
C8 H16 H14 51.1141(10) 1_555 2_665 n
H11 H16 H14 53.65000(30) 3_565 2_665 n
C7 H17 C8 42.30660(30) 2_665 1_555 n
C7 H17 H11 34.9461(6) 2_665 3_565 n
C7 H17 H15 47.53000(20) 2_665 2_665 n
C7 H17 H18 131.1272(8) 2_665 3_565 n
C8 H17 H11 55.45530(10) 1_555 3_565 n
C8 H17 H15 69.24320(20) 1_555 2_665 n
C8 H17 H18 124.4238 1_555 3_565 n
H11 H17 H15 80.5631(8) 3_565 2_665 n
H11 H17 H18 163.00481(20) 3_565 3_565 n
H15 H17 H18 83.9107(10) 2_665 3_565 n
C9 H18 H15 81.4517(6) 1_555 3_565 n
C9 H18 H17 104.27950(20) 1_555 2_665 n
H15 H18 H17 29.8225(4) 3_565 2_665 n
C9 H19 C9 149.2868(6) 1_555 2_665 n
C9 H19 C9 93.75310(10) 1_555 3_565 n
C9 H19 C9 124.35000(10) 1_555 -4_667 n
C9 H19 C9 48.8220(7) 1_555 -6_557 n
C9 H19 H19 122.58770(10) 1_555 2_665 n
C9 H19 H19 64.3686 1_555 3_565 n
C9 H19 H19 66.2973(10) 1_555 -4_667 n
C9 H19 H19 141.812 1_555 -5_567 n
C9 H19 H19 89.16220(30) 1_555 -6_557 n
C9 H19 C9 95.76470(10) 2_665 3_565 n
C9 H19 C9 65.8256(8) 2_665 -4_667 n
C9 H19 C9 160.83791(10) 2_665 -6_557 n
C9 H19 H19 71.1675 2_665 2_665 n
C9 H19 H19 129.12750(10) 2_665 3_565 n
C9 H19 H19 143.5282(4) 2_665 -4_667 n
C9 H19 H19 66.7778(6) 2_665 -5_567 n
C9 H19 H19 114.08490(20) 2_665 -6_557 n
C9 H19 C9 133.54111(20) 3_565 -4_667 n
C9 H19 C9 72.01370(30) 3_565 -6_557 n
C9 H19 H19 28.85350(10) 3_565 2_665 n
C9 H19 H19 33.38250(10) 3_565 3_565 n
C9 H19 H19 85.5049(4) 3_565 -4_667 n
C9 H19 H19 60.8768(5) 3_565 -5_567 n
C9 H19 H19 33.1491(7) 3_565 -6_557 n
C9 H19 C9 111.6096(12) -4_667 -6_557 n
C9 H19 H19 107.60570(20) -4_667 2_665 n
C9 H19 H19 140.7439(7) -4_667 3_565 n
C9 H19 H19 87.0104(14) -4_667 -4_667 n
C9 H19 H19 72.7006(7) -4_667 -5_567 n
C9 H19 H19 114.0416(11) -4_667 -6_557 n
C9 H19 H19 92.6754 -6_557 2_665 n
C9 H19 H19 40.66240(30) -6_557 3_565 n
C9 H19 H19 24.97260(10) -6_557 -4_667 n
C9 H19 H19 94.1481(7) -6_557 -5_567 n
C9 H19 H19 48.20250(20) -6_557 -6_557 n
H19 H19 H19 60.0 2_665 3_565 n
H19 H19 H19 96.50410(10) 2_665 -4_667 n
H19 H19 H19 37.0680(6) 2_665 -5_567 n
H19 H19 H19 44.87770(20) 2_665 -6_557 n
H19 H19 H19 60.3061(5) 3_565 -4_667 n
H19 H19 H19 81.46000(10) 3_565 -5_567 n
H19 H19 H19 29.4656(4) 3_565 -6_557 n
H19 H19 H19 82.6259(11) -4_667 -5_567 n
H19 H19 H19 54.03040(30) -4_667 -6_557 n
H19 H19 H19 53.66240(30) -5_567 -6_557 n
C1 H3 C1 38.5609 1_555 -5_556 n
C1 H3 H1 90.9692(7) 1_555 -5_557 n
C1 H3 H2 70.8834(10) 1_555 -5_557 n
C1 H3 H3 44.751 1_555 -5_557 n
C1 H3 H1 53.2753(7) -5_557 -5_557 n
C1 H3 H2 79.8070(15) -5_557 -5_557 n
C1 H3 H3 56.7004(8) -5_557 -5_557 n
H1 H3 H2 108.2554(10) -5_557 -5_557 n
H1 H3 H3 83.3466(14) -5_557 -5_557 n
H2 H3 H3 115.1662(9) -5_557 -5_557 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.732(4) 1_555 n
Al1 O3 1.738(4) 6_665 n
Al1 O5 1.729(4) 4_655 n
Al1 O8 1.722(4) -5_665 n
Al1 Si1 3.097(6) -5_665 n
Al1 Si2 3.116(11) 6_665 n
Al2 O1 1.728(4) 6_665 n
Al2 O4 1.744(4) 6_665 n
Al2 O6 1.736(4) -1_666 n
Al2 O7 1.727(4) 4_555 n
Al2 Si1 3.098(11) 6_665 n
Al2 Si2 3.083(6) -1_666 n
C1 C1 2.054550(30) -4_556 n
C1 C1 0.691670(10) -5_556 n
C1 N1 1.478630(20) 1_555 n
C1 N1 1.447010(20) 2_555 n
C1 N1 1.483290(20) 3_555 n
C1 N1 1.530560(20) -4_556 n
C1 N1 1.567320(20) -5_556 n
C1 N1 1.554640(20) -6_556 n
C1 H1 1.105980(20) 1_555 n
C1 H1 1.776660(30) -5_556 n
C1 H2 1.131660(20) 1_555 n
C1 H2 1.143670(20) -5_556 n
C1 H3 1.104450(20) 1_555 n
C1 H3 0.930300(10) -5_556 n
C2 C3 1.937880(30) 2_665 n
C2 C3 1.367860(20) 3_565 n
C2 C4 1.519630(20) 3_565 n
C2 C5 1.631510(20) 1_555 n
C2 N3 2.138160(30) 2_665 n
C2 N2 1.562720(20) 1_555 n
C2 N2 1.536310(20) 3_565 n
C2 C6 1.098520(10) 2_665 n
C2 C6 2.051070(30) 3_565 n
C2 C7 2.18065(4) 3_565 n
C2 H4 1.123560(20) 1_555 n
C2 H5 1.102720(20) 1_555 n
C2 H6 2.046870(30) 2_665 n
C2 H7 1.278620(20) 3_565 n
C2 H8 1.477820(20) 3_565 n
C2 H12 0.488650(10) 2_665 n
C2 H13 1.990450(30) 2_665 n
C3 C2 1.367860(20) 2_665 n
C3 C2 1.937880(30) 3_565 n
C3 C3 1.269430(20) 2_665 n
C3 C3 1.269430(20) 3_565 n
C3 C4 2.211660(30) 2_665 n
C3 N2 1.481300(20) 1_555 n
C3 N2 0.733000(10) 2_665 n
C3 N2 1.896990(30) 3_565 n
C3 C6 1.626490(20) 1_555 n
C3 C6 1.784940(20) 3_565 n
C3 H4 1.681020(30) 2_665 n
C3 H4 1.838590(30) 3_565 n
C3 H6 1.124130(20) 1_555 n
C3 H6 1.635690(20) 2_665 n
C3 H6 1.154130(20) 3_565 n
C3 H7 1.104130(20) 1_555 n
C3 H12 1.830770(20) 3_565 n
C4 C2 1.519630(20) 2_665 n
C4 C3 2.211660(30) 3_565 n
C4 C5 0.822830(10) 2_665 n
C4 N3 1.933350(30) 3_565 n
C4 N2 1.528760(20) 1_555 n
C4 C6 0.771210(10) 3_565 n
C4 C7 1.630070(20) 1_555 n
C4 H4 1.763210(30) 2_665 n
C4 H8 1.105760(20) 1_555 n
C4 H9 1.104470(20) 1_555 n
C4 H10 0.758870(10) 2_665 n
C4 H11 1.554210(30) 2_665 n
C4 H12 1.258490(20) 3_565 n
C4 H13 0.554980(10) 3_565 n
C5 C2 1.631510(20) 1_555 n
C5 C4 0.822830(10) 3_565 n
C5 N3 1.542240(20) 1_555 n
C5 N3 1.135150(20) 2_665 n
C5 N3 1.860500(30) 3_565 n
C5 N2 1.839940(30) 3_565 n
C5 C6 0.816110(20) 2_665 n
C5 C7 2.183600(30) 2_665 n
C5 C7 0.854710(10) 3_565 n
C5 C8 1.800590(30) 2_665 n
C5 H8 1.664820(20) 3_565 n
C5 H9 1.615230(30) 3_565 n
C5 H10 1.105350(20) 1_555 n
C5 H11 1.123610(20) 1_555 n
C5 H12 1.510610(20) 2_665 n
C5 H13 1.152270(20) 2_665 n
C5 H14 1.683090(20) 3_565 n
C5 H15 1.668760(30) 3_565 n
C5 H17 1.98236(4) 2_665 n
N1 C1 1.478630(20) 1_555 n
N1 C1 1.483290(20) 2_555 n
N1 C1 1.447010(20) 3_555 n
N1 C1 1.530560(20) -4_556 n
N1 C1 1.567320(20) -5_556 n
N1 C1 1.554640(20) -6_556 n
N1 N1 0.04111 2_555 n
N1 N1 0.04111 3_555 n
N1 N1 1.082170(20) -4_556 n
N1 N1 1.081970(20) -5_556 n
N1 N1 1.081310(20) -6_556 n
N1 H2 1.547230(20) -4_556 n
N1 H2 1.585990(20) -5_556 n
N1 H2 1.572010(20) -6_556 n
N3 C2 2.138160(30) 3_565 n
N3 C4 1.933350(30) 2_665 n
N3 C5 1.542240(20) 1_555 n
N3 C5 1.860500(30) 2_665 n
N3 C5 1.135150(20) 3_565 n
N3 N3 0.773500(10) 2_665 n
N3 N3 0.773500(10) 3_565 n
N3 C6 1.565710(20) 1_555 n
N3 C6 1.856660(20) 2_665 n
N3 C6 2.108580(30) 3_565 n
N3 C7 1.545980(20) 1_555 n
N3 C7 0.803410(10) 2_665 n
N3 C7 1.383920(20) 3_565 n
N3 C8 1.532770(20) 1_555 n
N3 C8 2.060110(30) 2_665 n
N3 C8 2.056930(30) 3_565 n
N3 H11 1.619040(20) 3_565 n
N3 H14 1.631240(20) 2_665 n
N3 H15 1.664160(20) 2_665 n
N3 H15 1.843770(20) 3_565 n
N2 C2 1.562720(20) 1_555 n
N2 C2 1.536310(20) 2_665 n
N2 C3 1.481300(20) 1_555 n
N2 C3 1.896990(30) 2_665 n
N2 C3 0.733000(10) 3_565 n
N2 C4 1.528760(20) 1_555 n
N2 C5 1.839940(30) 2_665 n
N2 N2 2.090810(30) 2_665 n
N2 N2 2.090810(30) 3_565 n
N2 C6 2.092200(30) 2_665 n
N2 C6 1.072100(20) 3_565 n
N2 H4 1.372190(20) 2_665 n
N2 H6 1.845070(20) 2_665 n
N2 H6 1.450410(20) 3_565 n
N2 H7 1.259190(20) 3_565 n
N2 H10 1.815810(30) 2_665 n
N2 H12 2.048950(30) 2_665 n
N2 H12 1.689260(20) 3_565 n
N2 H13 1.562380(20) 3_565 n
O1 Al2 1.728(4) 6_564 n
O1 P1 1.526(4) 1_555 n
O1 Si1 1.526(4) 1_555 n
O2 Al1 1.732(4) 1_555 n
O2 P2 1.540(4) 6_665 n
O2 Si2 1.540(4) 6_665 n
O3 Al1 1.738(4) 6_564 n
O3 P1 1.523(4) 1_555 n
O3 Si1 1.523(4) 1_555 n
O4 Al2 1.744(4) 6_564 n
O4 P2 1.538(4) 1_555 n
O4 Si2 1.538(4) 1_555 n
O5 Al1 1.729(4) 4_544 n
O5 P1 1.518(4) 1_655 n
O5 Si1 1.518(4) 1_655 n
O6 Al2 1.736(4) -1_666 n
O6 P2 1.547(4) 1_555 n
O6 Si2 1.547(4) 1_555 n
O7 Al2 1.727(4) 4_554 n
O7 P2 1.519(4) 1_555 n
O7 Si2 1.519(4) 1_555 n
O8 Al1 1.722(4) -5_455 n
O8 P1 1.523(4) 1_555 n
O8 Si1 1.523(4) 1_555 n
P1 O1 1.526(4) 1_555 n
P1 O3 1.523(4) 1_555 n
P1 O5 1.518(4) 1_455 n
P1 O8 1.523(4) 1_555 n
P2 O2 1.540(4) 6_564 n
P2 O4 1.538(4) 1_555 n
P2 O6 1.547(4) 1_555 n
P2 O7 1.519(4) 1_555 n
Si1 Al1 3.097(6) -5_455 n
Si1 Al2 3.098(11) 6_564 n
Si1 O1 1.526(4) 1_555 n
Si1 O3 1.523(4) 1_555 n
Si1 O5 1.518(4) 1_455 n
Si1 O8 1.523(4) 1_555 n
Si2 Al1 3.116(11) 6_564 n
Si2 Al2 3.083(6) -1_666 n
Si2 O2 1.540(4) 6_564 n
Si2 O4 1.538(4) 1_555 n
Si2 O6 1.547(4) 1_555 n
Si2 O7 1.519(4) 1_555 n
H1 C1 1.105980(20) 1_555 n
H1 C1 1.776660(30) -5_556 n
H1 H1 1.956260(30) -4_556 n
H1 H2 1.813160(30) 1_555 n
H1 H2 1.759270(30) -5_556 n
H1 H3 1.775000(30) 1_555 n
H1 H3 1.373110(20) -5_556 n
H2 C1 1.131660(20) 1_555 n
H2 C1 1.143670(20) -5_556 n
H2 N1 1.547230(20) -4_556 n
H2 N1 1.585990(20) -5_556 n
H2 N1 1.572010(20) -6_556 n
H2 H1 1.813160(30) 1_555 n
H2 H1 1.759270(30) -5_556 n
H2 H3 1.810950(30) 1_555 n
H2 H3 0.829680(10) -5_556 n
C6 C2 2.051070(30) 2_665 n
C6 C2 1.098520(10) 3_565 n
C6 C3 1.626490(20) 1_555 n
C6 C3 1.784940(20) 2_665 n
C6 C4 0.771210(10) 2_665 n
C6 C5 0.816110(20) 3_565 n
C6 N3 1.565710(20) 1_555 n
C6 N3 2.108580(30) 2_665 n
C6 N3 1.856660(20) 3_565 n
C6 N2 1.072100(20) 2_665 n
C6 N2 2.092200(30) 3_565 n
C6 C6 2.23328(4) 2_665 n
C6 C6 2.23328(4) 3_565 n
C6 C7 1.597560(30) 2_665 n
C6 H4 1.592770(20) 3_565 n
C6 H5 2.017540(30) 3_565 n
C6 H8 1.548890(20) 2_665 n
C6 H9 1.775290(30) 2_665 n
C6 H10 1.277120(20) 3_565 n
C6 H11 1.845070(30) 3_565 n
C6 H12 1.108230(20) 1_555 n
C6 H13 1.106610(20) 1_555 n
C7 C2 2.18065(4) 2_665 n
C7 C4 1.630070(20) 1_555 n
C7 C5 0.854710(10) 2_665 n
C7 C5 2.183600(30) 3_565 n
C7 N3 1.545980(20) 1_555 n
C7 N3 1.383920(20) 2_665 n
C7 N3 0.803410(10) 3_565 n
C7 C6 1.597560(30) 3_565 n
C7 C7 2.019740(30) 2_665 n
C7 C7 2.019740(30) 3_565 n
C7 C8 2.226430(30) 2_665 n
C7 C8 0.986980(20) 3_565 n
C7 H10 1.785870(20) 2_665 n
C7 H11 0.839920(10) 2_665 n
C7 H12 2.09073(4) 3_565 n
C7 H13 1.931010(30) 3_565 n
C7 H14 1.107980(20) 1_555 n
C7 H15 1.125020(20) 1_555 n
C7 H15 2.082580(30) 2_665 n
C7 H16 1.572010(20) 3_565 n
C7 H17 1.465870(20) 3_565 n
C8 C5 1.800590(30) 3_565 n
C8 N3 1.532770(20) 1_555 n
C8 N3 2.056930(30) 2_665 n
C8 N3 2.060110(30) 3_565 n
C8 C7 0.986980(20) 2_665 n
C8 C7 2.226430(30) 3_565 n
C8 C9 1.578840(20) 1_555 n
C8 C9 2.178470(30) 3_565 n
C8 C9 2.22147(5) -6_556 n
C8 H11 1.089430(10) 3_565 n
C8 H14 0.878240(10) 2_665 n
C8 H15 1.075470(20) 2_665 n
C8 H15 1.761810(30) 3_565 n
C8 H16 1.110950(20) 1_555 n
C8 H17 1.108660(20) 1_555 n
C8 H18 2.087710(30) 3_565 n
C8 H19 1.858340(30) 3_565 n
C9 C8 1.578840(20) 1_555 n
C9 C8 2.178470(30) 2_665 n
C9 C8 2.22147(5) -6_556 n
C9 C9 2.068560(30) 2_665 n
C9 C9 2.068560(30) 3_565 n
C9 C9 1.862890(20) -4_666 n
C9 C9 1.116450(20) -6_556 n
C9 H15 1.618590(20) 3_565 n
C9 H17 1.861970(20) 2_665 n
C9 H18 1.105700(20) 1_555 n
C9 H18 2.093710(30) -4_666 n
C9 H18 2.046760(30) -6_556 n
C9 H19 1.098590(20) 1_555 n
C9 H19 1.682290(30) 2_665 n
C9 H19 1.046510(20) 3_565 n
C9 H19 1.007290(10) -4_666 n
C9 H19 1.715800(20) -5_566 n
C9 H19 1.473470(20) -6_556 n
H4 C2 1.123560(20) 1_555 n
H4 C3 1.838590(30) 2_665 n
H4 C3 1.681020(30) 3_565 n
H4 C4 1.763210(30) 3_565 n
H4 N2 1.372190(20) 3_565 n
H4 C6 1.592770(20) 2_665 n
H4 H5 1.774530(20) 1_555 n
H4 H6 1.623370(20) 2_665 n
H4 H7 1.446670(20) 3_565 n
H4 H8 1.539140(20) 3_565 n
H4 H12 1.117200(20) 2_665 n
H5 C2 1.102720(20) 1_555 n
H5 C6 2.017540(30) 2_665 n
H5 H4 1.774530(20) 1_555 n
H5 H7 1.662970(20) 3_565 n
H5 H8 1.559650(20) 3_565 n
H5 H12 0.993420(20) 2_665 n
H6 C2 2.046870(30) 3_565 n
H6 C3 1.124130(20) 1_555 n
H6 C3 1.154130(20) 2_665 n
H6 C3 1.635690(20) 3_565 n
H6 N2 1.450410(20) 2_665 n
H6 N2 1.845070(20) 3_565 n
H6 H4 1.623370(20) 3_565 n
H6 H6 1.086230(20) 2_665 n
H6 H6 1.086230(20) 3_565 n
H6 H7 1.764290(30) 1_555 n
H6 H7 1.617190(20) 2_665 n
H7 C2 1.278620(20) 2_665 n
H7 C3 1.104130(20) 1_555 n
H7 N2 1.259190(20) 2_665 n
H7 H4 1.446670(20) 2_665 n
H7 H5 1.662970(20) 2_665 n
H7 H6 1.764290(30) 1_555 n
H7 H6 1.617190(20) 3_565 n
H7 H12 1.644810(20) 3_565 n
H8 C2 1.477820(20) 2_665 n
H8 C4 1.105760(20) 1_555 n
H8 C5 1.664820(20) 2_665 n
H8 C6 1.548890(20) 3_565 n
H8 H4 1.539140(20) 2_665 n
H8 H5 1.559650(20) 2_665 n
H8 H9 1.756540(30) 1_555 n
H8 H10 1.735620(30) 2_665 n
H8 H11 1.839140(30) 2_665 n
H8 H12 0.997670(10) 3_565 n
H8 H13 1.494530(20) 3_565 n
H9 C4 1.104470(20) 1_555 n
H9 C5 1.615230(30) 2_665 n
H9 C6 1.775290(30) 3_565 n
H9 H8 1.756540(30) 1_555 n
H9 H10 0.604370(10) 2_665 n
H9 H13 0.691250(10) 3_565 n
H10 C4 0.758870(10) 3_565 n
H10 C5 1.105350(20) 1_555 n
H10 N2 1.815810(30) 3_565 n
H10 C6 1.277120(20) 2_665 n
H10 C7 1.785870(20) 3_565 n
H10 H8 1.735620(30) 3_565 n
H10 H9 0.604370(10) 3_565 n
H10 H11 1.775140(20) 1_555 n
H10 H13 0.364330(10) 2_665 n
H11 C4 1.554210(30) 3_565 n
H11 C5 1.123610(20) 1_555 n
H11 N3 1.619040(20) 2_665 n
H11 C6 1.845070(30) 2_665 n
H11 C7 0.839920(10) 3_565 n
H11 C8 1.089430(10) 2_665 n
H11 H8 1.839140(30) 3_565 n
H11 H10 1.775140(20) 1_555 n
H11 H13 1.891620(30) 2_665 n
H11 H14 0.942490(10) 3_565 n
H11 H15 1.297700(20) 3_565 n
H11 H16 1.156920(20) 2_665 n
H11 H17 1.222770(20) 2_665 n
H12 C2 0.488650(10) 3_565 n
H12 C3 1.830770(20) 2_665 n
H12 C4 1.258490(20) 2_665 n
H12 C5 1.510610(20) 3_565 n
H12 N2 1.689260(20) 2_665 n
H12 N2 2.048950(30) 3_565 n
H12 C6 1.108230(20) 1_555 n
H12 C7 2.09073(4) 2_665 n
H12 H4 1.117200(20) 3_565 n
H12 H5 0.993420(20) 3_565 n
H12 H7 1.644810(20) 2_665 n
H12 H8 0.997670(10) 2_665 n
H12 H13 1.761020(30) 1_555 n
H13 C2 1.990450(30) 3_565 n
H13 C4 0.554980(10) 2_665 n
H13 C5 1.152270(20) 3_565 n
H13 N2 1.562380(20) 2_665 n
H13 C6 1.106610(20) 1_555 n
H13 C7 1.931010(30) 2_665 n
H13 H8 1.494530(20) 2_665 n
H13 H9 0.691250(10) 2_665 n
H13 H10 0.364330(10) 3_565 n
H13 H11 1.891620(30) 3_565 n
H13 H12 1.761020(30) 1_555 n
H14 C5 1.683090(20) 2_665 n
H14 N3 1.631240(20) 3_565 n
H14 C7 1.107980(20) 1_555 n
H14 C8 0.878240(10) 3_565 n
H14 H11 0.942490(10) 2_665 n
H14 H15 1.763230(30) 1_555 n
H14 H15 1.936580(30) 2_665 n
H14 H16 0.544150(10) 3_565 n
H14 H17 1.705560(20) 3_565 n
H15 C5 1.668760(30) 2_665 n
H15 N3 1.843770(20) 2_665 n
H15 N3 1.664160(20) 3_565 n
H15 C7 1.125020(20) 1_555 n
H15 C7 2.082580(30) 3_565 n
H15 C8 1.761810(30) 2_665 n
H15 C8 1.075470(20) 3_565 n
H15 C9 1.618590(20) 2_665 n
H15 H11 1.297700(20) 2_665 n
H15 H14 1.763230(30) 1_555 n
H15 H14 1.936580(30) 3_565 n
H15 H17 0.679080(10) 3_565 n
H15 H18 1.357790(20) 2_665 n
H15 H19 1.904580(30) 2_665 n
H16 C7 1.572010(20) 2_665 n
H16 C8 1.110950(20) 1_555 n
H16 H11 1.156920(20) 3_565 n
H16 H14 0.544150(10) 2_665 n
H16 H17 1.750160(30) 1_555 n
H17 C5 1.98236(4) 3_565 n
H17 C7 1.465870(20) 2_665 n
H17 C8 1.108660(20) 1_555 n
H17 C9 1.861970(20) 3_565 n
H17 H11 1.222770(20) 3_565 n
H17 H14 1.705560(20) 2_665 n
H17 H15 0.679080(10) 2_665 n
H17 H16 1.750160(30) 1_555 n
H17 H18 1.250010(20) 3_565 n
H18 C8 2.087710(30) 2_665 n
H18 C9 1.105700(20) 1_555 n
H18 C9 2.093710(30) -4_666 n
H18 C9 2.046760(30) -6_556 n
H18 H15 1.357790(20) 3_565 n
H18 H17 1.250010(20) 2_665 n
H18 H18 1.768610(20) -4_666 n
H18 H19 1.750000(30) 1_555 n
H18 H19 1.768720(20) -4_666 n
H19 C8 1.858340(30) 2_665 n
H19 C9 1.098590(20) 1_555 n
H19 C9 1.046510(20) 2_665 n
H19 C9 1.682290(30) 3_565 n
H19 C9 1.007290(10) -4_666 n
H19 C9 1.715810(20) -5_566 n
H19 C9 1.473470(20) -6_556 n
H19 H15 1.904580(30) 3_565 n
H19 H18 1.750000(30) 1_555 n
H19 H18 1.768720(20) -4_666 n
H19 H19 0.813050(10) 2_665 n
H19 H19 0.813050(10) 3_565 n
H19 H19 0.494160(10) -4_666 n
H19 H19 0.712170(10) -5_566 n
H19 H19 0.998130(10) -6_556 n
H3 C1 1.104450(20) 1_555 n
H3 C1 0.930300(10) -5_556 n
H3 H1 1.775000(30) 1_555 n
H3 H1 1.373110(20) -5_556 n
H3 H2 1.810950(30) 1_555 n
H3 H2 0.829680(10) -5_556 n
H3 H3 1.295100(20) -5_556 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1100.0 0.0 5120.97998 .
1064.0 0.0 4965.35986 .
1091.0 0.0 4814.47559 .
1050.0 0.0 4668.20313 .
1039.0 0.0 4526.42236 .
1076.0 0.0 4389.00879 .
1097.0 0.0 4255.83691 .
1045.0 0.0 4126.80859 .
1052.0 0.0 4001.79980 .
1058.0 0.0 3880.69946 .
988.0 0.0 3763.41064 .
1025.0 0.0 3649.81763 .
982.0 0.0 3539.82495 .
966.0 0.0 3433.32886 .
1000.0 0.0 3330.23389 .
1001.0 0.0 3230.44751 .
943.0 0.0 3133.87354 .
934.0 0.0 3040.42676 .
904.0 0.0 2950.01147 .
922.0 0.0 2862.54736 .
957.0 0.0 2777.94604 .
946.0 0.0 2696.12793 .
887.0 0.0 2617.01514 .
929.0 0.0 2540.52637 .
910.0 0.0 2466.58765 .
902.0 0.0 2395.12378 .
880.0 0.0 2326.06128 .
883.0 0.0 2259.33252 .
845.0 0.0 2194.86719 .
909.0 0.0 2132.59961 .
903.0 0.0 2072.46265 .
870.0 0.0 2014.39429 .
871.0 0.0 1958.32971 .
824.0 0.0 1904.21167 .
837.0 0.0 1851.97949 .
771.0 0.0 1801.57629 .
844.0 0.0 1752.94861 .
807.0 0.0 1706.03735 .
855.0 0.0 1660.79150 .
831.0 0.0 1617.16150 .
842.0 0.0 1575.09595 .
805.0 0.0 1534.54602 .
855.0 0.0 1495.46191 .
843.0 0.0 1457.79907 .
811.0 0.0 1421.51428 .
751.0 0.0 1386.55933 .
789.0 0.0 1352.89526 .
791.0 0.0 1320.47766 .
783.0 0.0 1289.26819 .
785.0 0.0 1259.22791 .
767.0 0.0 1230.31531 .
764.0 0.0 1202.49707 .
786.0 0.0 1175.73401 .
764.0 0.0 1149.99231 .
721.0 0.0 1125.23840 .
731.0 0.0 1101.43738 .
737.0 0.0 1078.55872 .
773.0 0.0 1056.56885 .
741.0 0.0 1035.43945 .
738.0 0.0 1015.14014 .
729.0 0.0 995.64172 .
757.0 0.0 976.91663 .
697.0 0.0 958.93762 .
751.0 0.0 941.67786 .
753.0 0.0 925.11353 .
754.0 0.0 909.21735 .
746.0 0.0 893.96716 .
736.0 0.0 879.33893 .
671.0 0.0 865.30945 .
673.0 0.0 851.85760 .
751.0 0.0 838.96124 .
682.0 0.0 826.60059 .
693.0 0.0 814.75488 .
722.0 0.0 803.40460 .
678.0 0.0 792.53180 .
687.0 0.0 782.11713 .
668.0 0.0 772.14343 .
661.0 0.0 762.59381 .
692.0 0.0 753.45111 .
668.0 0.0 744.69995 .
665.0 0.0 736.32422 .
679.0 0.0 728.30884 .
638.0 0.0 720.63983 .
625.0 0.0 713.30261 .
661.0 0.0 706.28375 .
656.0 0.0 699.57013 .
675.0 0.0 693.14856 .
646.0 0.0 687.00745 .
667.0 0.0 681.13428 .
673.0 0.0 675.51764 .
680.0 0.0 670.14697 .
652.0 0.0 665.01105 .
676.0 0.0 660.09967 .
647.0 0.0 655.40289 .
645.0 0.0 650.91077 .
638.0 0.0 646.61450 .
660.0 0.0 642.50476 .
655.0 0.0 638.57324 .
617.0 0.0 634.81104 .
623.0 0.0 631.21051 .
586.0 0.0 627.76422 .
590.0 0.0 624.46411 .
597.0 0.0 621.30365 .
662.0 0.0 618.27527 .
620.0 0.0 615.37286 .
607.0 0.0 612.58984 .
620.0 0.0 609.92010 .
690.0 0.0 607.35767 .
624.0 0.0 604.89722 .
538.0 0.0 602.53284 .
575.0 0.0 600.25989 .
587.0 0.001704 598.07281 598.07281
548.0 0.001825 595.96716 595.96716
573.0 0.001745 593.93823 593.93823
534.0 0.001873 591.98169 591.98169
606.0 0.001650 590.09326 590.09326
569.0 0.001757 588.26898 588.26898
576.0 0.001736 586.50494 586.50494
604.0 0.001656 584.79742 584.79742
569.0 0.001757 583.14301 583.14301
570.0 0.001754 581.53833 581.53833
555.0 0.001802 579.98004 579.98004
570.0 0.001754 578.46533 578.46533
604.0 0.001656 576.99103 576.99103
562.0 0.001779 575.55457 575.55457
573.0 0.001745 574.15320 574.15320
556.0 0.001799 572.78442 572.78442
546.0 0.001832 571.44592 571.44592
563.0 0.001776 570.13531 570.13531
556.0 0.001799 568.85059 568.85059
578.0 0.001730 567.58960 567.58960
567.0 0.001764 566.35059 566.35059
561.0 0.001783 565.13147 565.13147
567.0 0.001764 563.93085 563.93085
545.0 0.001835 562.74683 562.74683
605.0 0.001653 561.57800 561.57800
577.0 0.001733 560.42297 560.42297
558.0 0.001792 559.28033 559.28033
524.0 0.001908 558.14880 558.14880
541.0 0.001848 557.02728 557.02728
506.0 0.001976 555.91455 555.91455
513.0 0.001949 554.80969 554.80969
558.0 0.001792 553.71155 553.71155
553.0 0.001808 552.61957 552.61957
537.0 0.001862 551.53259 551.53259
539.0 0.001855 550.45001 550.45001
531.0 0.001883 549.37103 549.37103
535.0 0.001869 548.29517 548.29517
558.0 0.001792 547.22168 547.22168
540.0 0.001852 546.15009 546.15009
569.0 0.001757 545.07990 545.07990
541.0 0.001848 544.01062 544.01062
531.0 0.001883 542.94196 542.94196
526.0 0.001901 541.87354 541.87354
523.0 0.001912 540.80505 540.80505
514.0 0.001946 539.73615 539.73615
482.0 0.002075 538.66669 538.66669
546.0 0.001832 537.59637 537.59637
544.0 0.001838 536.52527 536.52527
535.0 0.001869 535.45306 535.45306
506.0 0.001976 534.37964 534.37964
549.0 0.001821 533.30505 533.30505
527.0 0.001898 532.22919 532.22919
485.0 0.002062 531.15204 531.15204
561.0 0.001783 530.07373 530.07373
520.0 0.001923 528.99408 528.99408
515.0 0.001942 527.91333 527.91333
499.0 0.002004 526.83148 526.83148
519.0 0.001927 525.74878 525.74878
543.0 0.001842 524.66498 524.66498
499.0 0.002004 523.58063 523.58063
449.0 0.002227 522.49561 522.49561
521.0 0.001919 521.41022 521.41022
501.0 0.001996 520.32458 520.32458
502.0 0.001992 519.23883 519.23883
511.0 0.001957 518.15326 518.15326
486.0 0.002058 517.06805 517.06805
507.0 0.001972 515.98346 515.98346
494.0 0.002024 514.89954 514.89954
514.0 0.001946 513.81677 513.81677
522.0 0.001916 512.73529 512.73529
510.0 0.001961 511.65533 511.65533
490.0 0.002041 510.57715 510.57715
498.0 0.002008 509.50098 509.50098
522.0 0.001916 508.42715 508.42715
521.0 0.001919 507.35593 507.35593
482.0 0.002075 506.28751 506.28751
449.0 0.002227 505.22229 505.22229
480.0 0.002083 504.16034 504.16034
539.0 0.001855 503.10214 503.10214
475.0 0.002105 502.04788 502.04788
483.0 0.002070 500.99783 500.99783
523.0 0.001912 499.95218 499.95218
495.0 0.002020 498.91141 498.91141
513.0 0.001949 497.87561 497.87561
526.0 0.001901 496.84515 496.84515
489.0 0.002045 495.82022 495.82022
474.0 0.002110 494.80115 494.80115
471.0 0.002123 493.78815 493.78815
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