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#$Date: 2025-07-01 14:23:40 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1244 $
#$URL: svn://crystallography.net/testcod/cif/4/06/00/4060002.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_4060002
loop_
_publ_author_name
'Dinnebier, Robert'
'Esbak, Hoda'
'Olbrich, Falk'
'Behrens, Ulrich'
_publ_section_title
;
 Structure Determination of Unsolvated Potassium, Rubidium, and Cesium
 Carbazolates
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2604
_journal_page_last               2608
_journal_paper_doi               10.1021/om060927t
_journal_volume                  26
_journal_year                    2007
_chemical_compound_source        'laboratory preparation'
_chemical_formula_analytical     'C12 H8 N Rb'
_chemical_formula_moiety         'C12 H8 N Rb'
_chemical_formula_structural     '[Rb(NC12H8)]n'
_chemical_formula_sum            'C12 H8 N Rb'
_chemical_formula_weight         251.67
_chemical_melting_point          '288 oC'
_chemical_name_common            'rubidium carbazolate'
_chemical_name_systematic        ' rubidium carbazolate'
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_date             2006-02-15T12:03
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-02-15T12:03  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            18
_cell_length_a                   24.9084(11)
_cell_length_b                   24.9084
_cell_length_c                   8.1932(4)
_cell_measurement_temperature    100
_cell_volume                     4402.3(3)
_computing_molecular_graphics    'SHELXTL (Bruker AXS, 1998)'
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'StadiP, Stoe & Cie GmbH'
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_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    1.709
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_pd_block_id
2006-02-15T12:03|RBCARBRV_NEW_RENAMED|R.E.D.|Stoe_Stadi-P
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_char_particle_morphology     'not determined'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        50.09
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        4710
_pd_phase_name                   'Rb-Carbazolid T= 100K'
_pd_prep_temperature             100
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        50.10237
_pd_proc_2theta_range_min        3.01237
_pd_proc_info_datetime           2006-02-15T12:03:30
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  4 terms.
 Cosine Fourier series
      1:    0.00000     2:    0.00000     3:    0.00000     4:    0.00000    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  15 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)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    0.000
 #4(GP)   =   16.547 #5(LX)   =    0.000 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0206 #11(H/L) =   0.0201 #12(eta) =   0.7051
 #13(S400 ) =  2.1E-02 #14(S004 ) =  1.5E+00
 #15(S202 ) = -5.6E-02 #16(S301 ) =  0.0E+00
 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        0.0393
_pd_proc_ls_prof_wR_expected     0.0587
_pd_proc_ls_prof_wR_factor       0.0502
_pd_proc_number_of_points        4710
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.90
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_restraints     74
_refine_ls_R_Fsqd_factor         0.10108
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.824
_reflns_d_resolution_low         12.454
_reflns_limit_h_max              11
_reflns_limit_h_min              1
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             90
_cod_data_source_file            om060927trom20061010_045204.cif
_cod_data_source_block           RbCarb
_cod_original_cell_volume        4402.27(32)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4060002
_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,+y,+z+1/2
5 -y,-x,+z+1/2
6 +x,x-y,+z+1/2
101 +x+1/3,+y+2/3,+z+2/3
102 -y+1/3,x-y+2/3,+z+2/3
103 y-x+1/3,-x+2/3,+z+2/3
104 y-x+1/3,+y+2/3,+z+1/6
105 -y+1/3,-x+2/3,+z+1/6
106 +x+1/3,x-y+2/3,+z+1/6
201 +x+2/3,+y+1/3,+z+1/3
202 -y+2/3,x-y+1/3,+z+1/3
203 y-x+2/3,-x+1/3,+z+1/3
204 y-x+2/3,+y+1/3,+z+5/6
205 -y+2/3,-x+1/3,+z+5/6
206 +x+2/3,x-y+1/3,+z+5/6
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
Rb Rb1 0.36109(15) 0.27087(18) 0.5259(6) 1.0 Uiso 0.0444(12) 18
N N1 0.23686(6) 0.26014(35) 0.53752(17) 1.0 Uiso 0.025(4) 18
C C1 0.18896(13) 0.20563(29) 0.5959(4) 1.0 Uiso 0.025(4) 18
C C2 0.15583(6) 0.21414(29) 0.72637(23) 1.0 Uiso 0.025(4) 18
C C3 0.10560(11) 0.1624(4) 0.7983(5) 1.0 Uiso 0.025(4) 18
C C4 0.08788(23) 0.10276(32) 0.7420(9) 1.0 Uiso 0.025(4) 18
C C5 0.12025(30) 0.09444(27) 0.6139(11) 1.0 Uiso 0.025(4) 18
C C6 0.17063(24) 0.14570(33) 0.5409(8) 1.0 Uiso 0.025(4) 18
C C7 0.23469(8) 0.30473(28) 0.63047(30) 1.0 Uiso 0.025(4) 18
C C8 0.18594(9) 0.27983(30) 0.74870(28) 1.0 Uiso 0.025(4) 18
C C9 0.17798(19) 0.3199(4) 0.8525(6) 1.0 Uiso 0.025(4) 18
C C10 0.21772(30) 0.3841(4) 0.8406(10) 1.0 Uiso 0.025(4) 18
C C11 0.26553(29) 0.40847(28) 0.7249(10) 1.0 Uiso 0.025(4) 18
C C12 0.27407(18) 0.36896(29) 0.6201(7) 1.0 Uiso 0.025(4) 18
H H3 0.08326(8) 0.1679(5) 0.88610(33) 1.0 Uiso 0.025(4) 18
H H4 0.05338(27) 0.0674(4) 0.7914(10) 1.0 Uiso 0.025(4) 18
H H5 0.1078(4) 0.05339(29) 0.5760(14) 1.0 Uiso 0.025(4) 18
H H6 0.19266(30) 0.1397(5) 0.4531(10) 1.0 Uiso 0.025(4) 18
H H9 0.14528(20) 0.3035(5) 0.9320(6) 1.0 Uiso 0.025(4) 18
H H10 0.2122(4) 0.4115(5) 0.9120(13) 1.0 Uiso 0.025(4) 18
H H11 0.2926(4) 0.45250(28) 0.7175(13) 1.0 Uiso 0.025(4) 18
H H12 0.30691(18) 0.3859(4) 0.5410(7) 1.0 Uiso 0.025(4) 18
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
Rb 18.0 0.000 0.000 17.1784 1.78880 9.64350 17.3151 5.13990 0.27480 1.52920
164.934 3.48730 International_Tables_Vol_C
N 18.0 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
C 216.0 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
H 144.0 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rb1 N1 101.78(22) 1_555 . 202_555 N
N1 Rb1 C1 18.79(6) 1_555 . 1_555 N
N1 Rb1 C1 118.49(19) 1_555 . 202_555 N
N1 Rb1 C2 144.72(16) 1_555 . 205_554 N
N1 Rb1 C7 19.53(7) 1_555 . 1_555 N
N1 Rb1 C7 89.79(15) 1_555 . 202_555 N
N1 Rb1 C8 106.54(13) 1_555 . 202_554 N
N1 Rb1 C8 124.15(16) 1_555 . 205_554 N
N1 Rb1 C9 100.13(18) 1_555 . 202_554 N
N1 Rb1 C9 106.19(21) 1_555 . 205_554 N
N1 Rb1 C10 78.49(15) 1_555 . 202_554 N
N1 Rb1 C10 84.83(15) 1_555 . 205_554 N
N1 Rb1 C11 117.28(15) 1_555 . 103_554 N
N1 Rb1 C12 97.41(13) 1_555 . 103_554 N
N1 Rb1 C12 69.16(12) 1_555 . 202_555 N
N1 Rb1 C1 99.07(21) 202_555 . 1_555 N
N1 Rb1 C1 16.78(5) 202_555 . 202_555 N
N1 Rb1 C2 83.83(11) 202_555 . 205_554 N
N1 Rb1 C7 86.24(17) 202_555 . 1_555 N
N1 Rb1 C7 21.76(6) 202_555 . 202_555 N
N1 Rb1 C8 151.45(20) 202_555 . 202_554 N
N1 Rb1 C8 87.53(14) 202_555 . 205_554 N
N1 Rb1 C9 152.40(17) 202_555 . 202_554 N
N1 Rb1 C9 75.40(24) 202_555 . 205_554 N
N1 Rb1 C10 159.11(28) 202_555 . 202_554 N
N1 Rb1 C10 86.89(29) 202_555 . 205_554 N
N1 Rb1 C11 89.60(13) 202_555 . 103_554 N
N1 Rb1 C12 108.96(12) 202_555 . 103_554 N
N1 Rb1 C12 41.12(10) 202_555 . 202_555 N
C1 Rb1 C1 114.31(17) 1_555 . 202_555 N
C1 Rb1 C2 126.25(11) 1_555 . 205_554 N
C1 Rb1 C7 33.28(5) 1_555 . 1_555 N
C1 Rb1 C7 82.04(14) 1_555 . 202_555 N
C1 Rb1 C8 108.91(10) 1_555 . 202_554 N
C1 Rb1 C8 105.69(10) 1_555 . 205_554 N
C1 Rb1 C9 96.28(11) 1_555 . 202_554 N
C1 Rb1 C9 87.48(16) 1_555 . 205_554 N
C1 Rb1 C10 74.35(7) 1_555 . 202_554 N
C1 Rb1 C10 66.05(10) 1_555 . 205_554 N
C1 Rb1 C11 136.07(13) 1_555 . 103_554 N
C1 Rb1 C12 115.54(13) 1_555 . 103_554 N
C1 Rb1 C12 60.25(12) 1_555 . 202_555 N
C1 Rb1 C2 69.48(9) 202_555 . 205_554 N
C1 Rb1 C7 102.90(15) 202_555 . 1_555 N
C1 Rb1 C7 32.84(5) 202_555 . 202_555 N
C1 Rb1 C8 134.93(16) 202_555 . 202_554 N
C1 Rb1 C8 77.05(10) 202_555 . 205_554 N
C1 Rb1 C9 137.44(16) 202_555 . 202_554 N
C1 Rb1 C9 70.65(17) 202_555 . 205_554 N
C1 Rb1 C10 152.65(17) 202_555 . 202_554 N
C1 Rb1 C10 87.31(19) 202_555 . 205_554 N
C1 Rb1 C11 83.17(17) 202_555 . 103_554 N
C1 Rb1 C12 106.06(16) 202_555 . 103_554 N
C1 Rb1 C12 54.45(7) 202_555 . 202_555 N
C2 Rb1 C7 154.62(12) 205_554 . 1_555 N
C2 Rb1 C7 83.12(10) 205_554 . 202_555 N
C2 Rb1 C8 75.24(10) 205_554 . 202_554 N
C2 Rb1 C8 20.58(5) 205_554 . 205_554 N
C2 Rb1 C9 68.60(15) 205_554 . 202_554 N
C2 Rb1 C9 40.96(10) 205_554 . 205_554 N
C2 Rb1 C10 84.43(16) 205_554 . 202_554 N
C2 Rb1 C10 60.51(9) 205_554 . 205_554 N
C2 Rb1 C11 97.38(9) 205_554 . 103_554 N
C2 Rb1 C12 113.82(11) 205_554 . 103_554 N
C2 Rb1 C12 96.35(13) 205_554 . 202_555 N
C7 Rb1 C7 79.10(11) 1_555 . 202_555 N
C7 Rb1 C8 120.51(13) 1_555 . 202_554 N
C7 Rb1 C8 135.88(11) 1_555 . 205_554 N
C7 Rb1 C9 118.22(17) 1_555 . 202_554 N
C7 Rb1 C9 113.80(14) 1_555 . 205_554 N
C7 Rb1 C10 97.23(14) 1_555 . 202_554 N
C7 Rb1 C10 95.72(9) 1_555 . 205_554 N
C7 Rb1 C11 105.87(12) 1_555 . 103_554 N
C7 Rb1 C12 91.49(12) 1_555 . 103_554 N
C7 Rb1 C12 61.65(7) 1_555 . 202_555 N
C7 Rb1 C8 158.24(14) 202_555 . 202_554 N
C7 Rb1 C8 79.20(14) 202_555 . 205_554 N
C7 Rb1 C9 143.64(20) 202_555 . 202_554 N
C7 Rb1 C9 61.12(21) 202_555 . 205_554 N
C7 Rb1 C10 138.94(25) 202_555 . 202_554 N
C7 Rb1 C10 67.51(26) 202_555 . 205_554 N
C7 Rb1 C11 111.30(16) 202_555 . 103_554 N
C7 Rb1 C12 129.14(13) 202_555 . 103_554 N
C7 Rb1 C12 21.80(5) 202_555 . 202_555 N
C8 Rb1 C8 79.71(9) 202_554 . 205_554 N
C8 Rb1 C9 21.00(4) 202_554 . 202_554 N
C8 Rb1 C9 99.75(13) 202_554 . 205_554 N
C8 Rb1 C10 37.41(6) 202_554 . 202_554 N
C8 Rb1 C10 99.10(17) 202_554 . 205_554 N
C8 Rb1 C11 74.35(21) 202_554 . 103_554 N
C8 Rb1 C12 64.08(14) 202_554 . 103_554 N
C8 Rb1 C12 158.94(19) 202_554 . 202_555 N
C8 Rb1 C9 66.23(9) 205_554 . 202_554 N
C8 Rb1 C9 23.59(5) 205_554 . 205_554 N
C8 Rb1 C10 75.62(11) 205_554 . 202_554 N
C8 Rb1 C10 40.30(5) 205_554 . 205_554 N
C8 Rb1 C11 117.72(10) 205_554 . 103_554 N
C8 Rb1 C12 131.56(12) 205_554 . 103_554 N
C8 Rb1 C12 85.98(17) 205_554 . 202_555 N
C9 Rb1 C9 82.54(11) 202_554 . 205_554 N
C9 Rb1 C10 22.09(6) 202_554 . 202_554 N
C9 Rb1 C10 78.58(16) 202_554 . 205_554 N
C9 Rb1 C11 95.09(22) 202_554 . 103_554 N
C9 Rb1 C12 84.47(19) 202_554 . 103_554 N
C9 Rb1 C12 137.94(21) 202_554 . 202_555 N
C9 Rb1 C10 84.42(10) 205_554 . 202_554 N
C9 Rb1 C10 22.68(4) 205_554 . 205_554 N
C9 Rb1 C11 136.11(19) 205_554 . 103_554 N
C9 Rb1 C12 154.69(16) 205_554 . 103_554 N
C9 Rb1 C12 63.47(21) 205_554 . 202_555 N
C10 Rb1 C10 72.29(11) 202_554 . 205_554 N
C10 Rb1 C11 109.02(30) 202_554 . 103_554 N
C10 Rb1 C12 91.59(28) 202_554 . 103_554 N
C10 Rb1 C12 123.76(22) 202_554 . 202_555 N
C10 Rb1 C11 157.85(13) 205_554 . 103_554 N
C10 Rb1 C12 163.02(30) 205_554 . 103_554 N
C10 Rb1 C12 60.39(27) 205_554 . 202_555 N
C11 Rb1 C12 24.707(30) 103_554 . 103_554 N
C11 Rb1 C12 126.39(16) 103_554 . 202_555 N
C12 Rb1 C12 136.08(14) 103_554 . 202_555 N
Rb1 N1 Rb1 94.59(15) 1_555 . 103_554 N
Rb1 N1 C1 116.88(26) 1_555 . 1_555 N
Rb1 N1 C2 132.08(20) 1_555 . 1_555 N
Rb1 N1 C3 128.80(23) 1_555 . 1_555 N
Rb1 N1 C5 107.76(26) 1_555 . 1_555 N
Rb1 N1 C6 99.67(26) 1_555 . 1_555 N
Rb1 N1 C7 113.98(20) 1_555 . 1_555 N
Rb1 N1 C8 130.90(13) 1_555 . 1_555 N
Rb1 N1 C9 126.96(14) 1_555 . 1_555 N
Rb1 N1 C9 143.01(23) 1_555 . 4_554 N
Rb1 N1 C11 104.44(22) 1_555 . 1_555 N
Rb1 N1 C12 96.15(24) 1_555 . 1_555 N
Rb1 N1 C12 65.07(10) 1_555 . 202_555 N
Rb1 N1 C1 123.69(16) 103_554 . 1_555 N
Rb1 N1 C2 132.32(12) 103_554 . 1_555 N
Rb1 N1 C3 131.42(8) 103_554 . 1_555 N
Rb1 N1 C5 115.98(21) 103_554 . 1_555 N
Rb1 N1 C6 108.74(24) 103_554 . 1_555 N
Rb1 N1 C7 103.42(30) 103_554 . 1_555 N
Rb1 N1 C8 123.09(27) 103_554 . 1_555 N
Rb1 N1 C9 117.83(29) 103_554 . 1_555 N
Rb1 N1 C9 52.25(16) 103_554 . 4_554 N
Rb1 N1 C11 93.77(29) 103_554 . 1_555 N
Rb1 N1 C12 85.68(28) 103_554 . 1_555 N
Rb1 N1 C12 157.64(18) 103_554 . 202_555 N
C1 N1 C7 103.99 1_555 . 1_555 N
N1 C1 C2 113.29 1_555 . 1_555 N
N1 C1 C6 127.08 1_555 . 1_555 N
C1 C2 C3 119.67 1_555 . 1_555 N
C1 C2 C8 104.71 1_555 . 1_555 N
C2 C3 C4 120.02 1_555 . 1_555 N
C3 C4 C5 120.30 1_555 . 1_555 N
C4 C5 C6 120.34 1_555 . 1_555 N
C1 C6 C5 120.03 1_555 . 1_555 N
N1 C7 C8 113.22 1_555 . 1_555 N
N1 C7 C12 127.14 1_555 . 1_555 N
C2 C8 C7 104.79 1_555 . 1_555 N
C2 C8 C9 135.55 1_555 . 1_555 N
C8 C9 C10 120.02 1_555 . 1_555 N
C9 C10 C11 120.34 1_555 . 1_555 N
C10 C11 C12 120.33 1_555 . 1_555 N
C7 C12 C11 120.01 1_555 . 1_555 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 N1 2.971(5) . 1_555 N
Rb1 N1 3.020(5) . 202_555 N
Rb1 C1 3.793(4) . 1_555 N
Rb1 C1 3.947(6) . 202_555 N
Rb1 C2 3.996(8) . 205_554 N
Rb1 C7 3.743(8) . 1_555 N
Rb1 C7 3.594(6) . 202_555 N
Rb1 C8 3.841(5) . 202_554 N
Rb1 C8 3.472(6) . 205_554 N
Rb1 C9 3.332(6) . 202_554 N
Rb1 C9 3.016(5) . 205_554 N
Rb1 C10 3.711(8) . 202_554 N
Rb1 C10 3.562(5) . 205_554 N
Rb1 C11 3.265(5) . 103_554 N
Rb1 C12 3.280(4) . 103_554 N
Rb1 C12 3.760(9) . 202_555 N
N1 C1 1.3696 . 1_555 N
N1 C7 1.3697 . 1_555 N
C1 C2 1.4295 . 1_555 N
C1 C6 1.3996 . 1_555 N
C2 C1 1.4295 . 1_555 N
C2 C3 1.4000 . 1_555 N
C2 C8 1.4303 . 1_555 N
C3 C2 1.4000 . 1_555 N
C3 C4 1.4004 . 1_555 N
C3 H3 0.9600 . 1_555 N
C4 C3 1.4004 . 1_555 N
C4 C5 1.4006 . 1_555 N
C4 H4 0.9600 . 1_555 N
C5 C4 1.4006 . 1_555 N
C5 C6 1.4002 . 1_555 N
C5 H5 0.9600 . 1_555 N
C6 C1 1.3996 . 1_555 N
C6 C5 1.4002 . 1_555 N
C6 H6 0.9600 . 1_555 N
C7 N1 1.3697 . 1_555 N
C7 C8 1.4299 . 1_555 N
C7 C12 1.4000 . 1_555 N
C8 C2 1.4303 . 1_555 N
C8 C7 1.4299 . 1_555 N
C8 C9 1.3995 . 1_555 N
C9 C8 1.3995 . 1_555 N
C9 C10 1.4000 . 1_555 N
C9 H9 0.9600 . 1_555 N
C10 C9 1.4000 . 1_555 N
C10 C11 1.4006 . 1_555 N
C10 H10 0.9600 . 1_555 N
C11 C10 1.4006 . 1_555 N
C11 C12 1.4004 . 1_555 N
C11 H11 0.9600 . 1_555 N
C12 C7 1.4000 . 1_555 N
C12 C11 1.4004 . 1_555 N
C12 H12 0.9600 . 1_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
412.0 . . .
395.0 0.001232 416.79132 0.0
414.0 0.001204 416.93268 0.0
414.0 0.001203 417.07401 0.0
439.0 0.001168 417.21533 0.0
414.0 0.001203 417.35666 0.0
411.0 0.001207 417.49802 0.0
420.0 0.001194 417.63934 0.0
414.0 0.001202 417.78067 0.0
457.0 0.001143 417.92200 0.0
449.0 0.001153 418.06335 0.0
410.0 0.001208 418.20468 0.0
417.0 0.001197 418.34601 0.0
434.0 0.001173 418.48734 0.0
429.0 0.001180 418.62869 0.0
437.0 0.001169 418.77002 0.0
410.0 0.001207 418.91135 0.0
461.0 0.001136 419.05267 0.0
396.0 0.001227 419.19403 0.0
429.0 0.001179 419.33536 0.0
390.0 0.001236 419.47668 0.0
401.0 0.001219 419.61801 0.0
438.0 0.001166 419.75937 0.0
427.0 0.001181 419.90070 0.0
412.0 0.001202 420.04202 0.0
398.0 0.001222 420.18335 0.0
410.0 0.001204 420.32471 0.0
366.0 0.001272 420.46603 0.0
395.0 0.001226 420.60736 0.0
434.0 0.001170 420.74872 0.0
433.0 0.001171 420.89005 0.0
409.0 0.001205 421.03137 0.0
442.0 0.001159 421.17270 0.0
456.0 0.001140 421.31406 0.0
424.0 0.001183 421.45538 0.0
446.0 0.001153 421.59671 0.0
443.0 0.001157 421.73804 0.0
375.0 0.001255 421.87939 0.0
408.0 0.001205 422.02072 0.0
402.0 0.001213 422.16205 0.0
439.0 0.001161 422.30338 0.0
432.0 0.001170 422.44473 0.0
453.0 0.001142 422.58606 0.0
399.0 0.001217 422.72739 0.0
441.0 0.001158 422.86871 0.0
404.0 0.001209 423.01007 0.0
421.0 0.001185 423.15140 0.0
443.0 0.001154 423.29272 0.0
421.0 0.001184 423.43405 0.0
409.0 0.001201 423.57541 0.0
423.0 0.001181 423.71674 0.0
433.0 0.001167 423.85806 0.0
451.0 0.001143 423.99942 0.0
400.0 0.001214 424.14075 0.0
411.0 0.001197 424.28207 0.0
441.0 0.001156 424.42340 0.0
421.0 0.001183 424.56476 0.0
410.0 0.001198 424.70609 0.0
419.0 0.001185 424.84741 0.0
378.0 0.001245 424.98874 0.0
420.0 0.001183 425.13010 0.0
444.0 0.001150 425.27142 0.0
439.0 0.001157 425.41275 0.0
423.0 0.001179 425.55408 0.0
416.0 0.001188 425.69543 0.0
408.0 0.001199 425.83676 0.0
411.0 0.001195 425.97809 0.0
418.0 0.001185 426.11942 0.0
398.0 0.001213 426.26077 0.0
450.0 0.001141 426.40210 0.0
429.0 0.001169 426.54343 0.0
389.0 0.001226 426.68475 0.0
434.0 0.001162 426.82611 0.0
457.0 0.001131 426.96744 0.0
472.0 0.001112 427.10876 0.0
415.0 0.001187 427.25009 0.0
422.0 0.001177 427.39145 0.0
424.0 0.001174 427.53278 0.0
442.0 0.001150 427.67410 0.0
395.0 0.001215 427.81546 0.0
386.0 0.001229 427.95679 0.0
425.0 0.001172 428.09811 0.0
430.0 0.001165 428.23944 0.0
437.0 0.001156 428.38080 0.0
430.0 0.001165 428.52213 0.0
426.0 0.001170 428.66345 0.0
400.0 0.001207 428.80478 0.0
421.0 0.001177 428.94614 0.0
476.0 0.001105 429.08746 0.0
413.0 0.001187 429.22879 0.0
458.0 0.001127 429.37012 0.0
427.0 0.001168 429.51147 0.0
459.0 0.001125 429.65280 0.0
423.0 0.001173 429.79413 0.0
457.0 0.001128 429.93546 0.0
424.0 0.001171 430.07681 0.0
407.0 0.001194 430.21814 0.0
440.0 0.001149 430.35947 0.0
443.0 0.001145 430.50079 0.0
436.0 0.001154 430.64215 0.0
446.0 0.001141 430.78348 0.0
433.0 0.001158 430.92480 0.0
434.0 0.001156 431.06616 0.0
407.0 0.001193 431.20749 0.0
417.0 0.001179 431.34882 0.0
412.0 0.001186 431.49014 0.0
445.0 0.001141 431.63150 0.0
421.0 0.001173 431.77283 0.0
457.0 0.001125 431.91415 0.0
417.0 0.001178 432.05548 0.0
455.0 0.001127 432.19684 0.0
418.0 0.001176 432.33817 0.0
439.0 0.001147 432.47949 0.0
446.0 0.001138 432.62082 0.0
422.0 0.001170 432.76218 0.0
448.0 0.001135 432.90350 0.0
443.0 0.001142 433.04483 0.0
441.0 0.001144 433.18616 0.0
465.0 0.001113 433.32751 0.0
459.0 0.001120 433.46884 0.0
439.0 0.001146 433.61017 0.0
412.0 0.001182 433.75150 0.0
453.0 0.001128 433.89285 0.0
425.0 0.001164 434.03418 0.0
420.0 0.001171 434.17551 0.0
456.0 0.001123 434.31683 0.0
429.0 0.001158 434.45819 0.0
432.0 0.001154 434.59952 0.0
438.0 0.001146 434.74084 0.0
446.0 0.001135 434.88220 0.0
414.0 0.001178 435.02353 0.0
424.0 0.001164 435.16486 0.0
420.0 0.001169 435.30618 0.0
409.0 0.001184 435.44754 0.0
423.0 0.001165 435.58887 0.0
456.0 0.001121 435.73019 0.0
438.0 0.001144 435.87152 0.0
411.0 0.001181 436.01288 0.0
419.0 0.001169 436.15421 0.0
423.0 0.001164 436.29553 0.0
436.0 0.001146 436.43686 0.0
426.0 0.001159 436.57822 0.0
453.0 0.001124 436.71954 0.0
470.0 0.001103 436.86087 0.0
455.0 0.001121 437.00220 0.0
455.0 0.001121 437.14355 0.0
455.0 0.001121 437.28488 0.0
421.0 0.001165 437.42621 0.0
450.0 0.001127 437.56754 0.0
455.0 0.001120 437.70889 0.0
431.0 0.001151 437.85022 0.0
436.0 0.001144 437.99155 0.0
404.0 0.001187 438.13287 0.0
426.0 0.001157 438.27423 0.0
418.0 0.001168 438.41556 0.0
412.0 0.001176 438.55688 0.0
449.0 0.001126 438.69824 0.0
423.0 0.001160 438.83957 0.0
452.0 0.001122 438.98090 0.0
434.0 0.001145 439.12222 0.0
436.0 0.001142 439.26358 0.0
464.0 0.001107 439.40491 0.0
439.0 0.001138 439.54623 0.0
435.0 0.001143 439.68756 0.0
452.0 0.001121 439.82892 0.0
463.0 0.001107 439.97025 0.0
484.0 0.001082 440.11157 0.0
433.0 0.001145 440.25290 0.0
415.0 0.001169 440.39426 0.0
423.0 0.001158 440.53558 0.0
432.0 0.001146 440.67691 0.0
396.0 0.001195 440.81824 0.0
443.0 0.001131 440.95959 0.0
463.0 0.001106 441.10092 0.0
446.0 0.001127 441.24225 0.0
459.0 0.001110 441.38358 0.0
433.0 0.001143 441.52493 0.0
416.0 0.001166 441.66626 0.0
424.0 0.001155 441.80759 0.0
474.0 0.001092 441.94894 0.0
476.0 0.001089 442.09027 0.0
480.0 0.001084 442.23160 0.0
454.0 0.001115 442.37292 0.0
430.0 0.001146 442.51428 0.0
423.0 0.001155 442.65561 0.0
430.0 0.001145 442.79694 0.0
461.0 0.001106 442.93414 0.0
445.0 0.001126 443.05481 0.0
465.0 0.001101 443.17551 0.0
421.0 0.001157 443.29617 0.0
402.0 0.001183 443.41687 0.0
449.0 0.001120 443.53754 0.0
447.0 0.001123 443.65820 0.0
416.0 0.001163 443.77890 0.0
434.0 0.001139 443.89957 0.0
447.0 0.001122 444.02023 0.0
476.0 0.001087 444.14093 0.0
457.0 0.001109 444.26160 0.0
440.0 0.001131 444.38229 0.0
458.0 0.001108 444.50296 0.0
441.0 0.001129 444.62363 0.0
473.0 0.001089 444.74432 0.0
425.0 0.001149 444.86499 0.0
421.0 0.001155 444.98569 0.0
449.0 0.001118 445.10635 0.0
406.0 0.001175 445.22702 0.0
480.0 0.001081 445.34772 0.0
444.0 0.001124 445.46838 0.0
473.0 0.001088 445.58905 0.0
449.0 0.001118 445.70975 0.0
480.0 0.001080 445.83041 0.0
461.0 0.001102 445.95111 0.0
440.0 0.001128 446.07178 0.0
438.0 0.001131 446.19244 0.0
404.0 0.001176 446.31314 0.0
440.0 0.001128 446.43381 0.0
453.0 0.001111 446.55447 0.0
445.0 0.001121 446.67517 0.0
460.0 0.001103 446.79584 0.0
449.0 0.001116 446.91653 0.0
449.0 0.001116 447.03720 0.0
445.0 0.001121 447.15787 0.0
459.0 0.001103 447.27856 0.0
461.0 0.001101 447.39923 0.0
428.0 0.001142 447.51990 0.0
411.0 0.001164 447.64059 0.0
474.0 0.001085 447.76126 0.0
476.0 0.001082 447.88196 0.0
488.0 0.001068 448.00262 0.0
467.0 0.001093 448.12329 0.0
418.0 0.001154 448.24399 0.0
448.0 0.001115 448.36465 0.0
401.0 0.001177 448.48535 0.0
465.0 0.001094 448.60602 0.0
444.0 0.001120 448.72668 0.0
466.0 0.001093 448.84738 0.0
439.0 0.001126 448.96805 0.0
463.0 0.001096 449.08871 0.0
475.0 0.001082 449.20941 0.0
440.0 0.001124 449.33008 0.0
448.0 0.001114 449.45078 0.0
479.0 0.001077 449.57144 0.0
473.0 0.001084 449.69211 0.0
462.0 0.001097 449.81281 0.0
466.0 0.001092 449.93347 0.0
472.0 0.001084 450.05417 0.0
437.0 0.001127 450.17484 0.0
474.0 0.001082 450.29550 0.0
457.0 0.001102 450.41620 0.0
470.0 0.001086 450.53687 0.0
457.0 0.001102 450.65753 0.0
479.0 0.001075 450.77823 0.0
487.0 0.001066 450.89890 0.0
445.0 0.001116 451.01959 0.0
455.0 0.001103 451.14026 0.0
459.0 0.001098 451.26093 0.0
462.0 0.001095 451.38162 0.0
444.0 0.001117 451.50229 0.0
500.0 0.001051 451.62299 0.0
484.0 0.001069 451.74365 0.0
461.0 0.001095 451.86432 0.0
468.0 0.001087 451.98502 0.0
484.0 0.001068 452.10568 0.0
433.0 0.001130 452.22638 0.0
455.0 0.001102 452.34705 0.0
496.0 0.001054 452.46771 0.0
443.0 0.001117 452.58841 0.0
452.0 0.001105 452.70908 2.86558
482.0 0.001070 452.82974 2.90921
501.0 0.001048 452.95044 2.95386
472.0 0.001081 453.07111 2.99955
481.0 0.001070 453.19180 3.04630
469.0 0.001084 453.31247 3.09417
477.0 0.001075 453.43314 3.14318
466.0 0.001087 453.55383 3.19337
509.0 0.001039 453.67450 3.24477
481.0 0.001070 453.79520 3.29743
525.0 0.001021 453.91586 3.35140
508.0 0.001039 454.03653 3.40670
548.0 0.000998 454.15723 3.46339
500.0 0.001048 454.27789 3.52152
513.0 0.001034 454.39856 3.58113
515.0 0.001031 454.51926 3.64228
490.0 0.001059 454.63992 3.70501
547.0 0.000998 454.76062 3.76939
533.0 0.001012 454.88129 3.83548
545.0 0.001000 455.00195 3.90332
474.0 0.001076 455.12265 3.97300
510.0 0.001036 455.24332 4.04457
514.0 0.001032 455.36398 4.11810
485.0 0.001063 455.48468 4.19368
489.0 0.001059 455.60535 4.27136
473.0 0.001077 455.72604 4.35124
483.0 0.001065 455.84671 4.43340
446.0 0.001109 455.96738 4.51793
474.0 0.001075 456.08807 4.60491
462.0 0.001089 456.20874 4.69446
453.0 0.001100 456.32941 4.78666
484.0 0.001063 456.45010 4.88162
493.0 0.001053 456.57077 4.97947
455.0 0.001097 456.69147 5.08031
454.0 0.001098 456.81213 5.18428
456.0 0.001095 456.93280 5.29150
443.0 0.001111 457.05350 5.40211
483.0 0.001064 457.17416 5.51626
457.0 0.001094 457.29486 5.63411
519.0 0.001024 457.41553 5.75581
456.0 0.001095 457.50000 5.88154
464.0 0.001085 457.50000 6.01148
482.0 0.001064 457.50000 6.14582
431.0 0.001125 457.50000 6.28478
467.0 0.001082 457.50000 6.42855
457.0 0.001093 457.50000 6.57737
462.0 0.001088 457.50000 6.73149
482.0 0.001064 457.50000 6.89117
442.0 0.001112 457.50000 7.05667
464.0 0.001085 457.50000 7.22829
456.0 0.001095 457.50000 7.40633
491.0 0.001054 457.50000 7.59114
475.0 0.001072 457.50000 7.78306
458.0 0.001092 457.50000 7.98247
478.0 0.001069 457.50000 8.18977
512.0 0.001031 457.50000 8.40539
498.0 0.001047 457.50000 8.62980
487.0 0.001059 457.50000 8.86348
481.0 0.001065 457.50000 9.10696
457.0 0.001093 457.50000 9.36083
471.0 0.001077 457.50000 9.62568
446.0 0.001107 457.50000 9.90217
439.0 0.001115 457.50000 10.19103
454.0 0.001097 457.50000 10.49300
477.0 0.001070 457.50000 10.80894
479.0 0.001068 457.50000 11.13973
480.0 0.001067 457.50000 11.48636
495.0 0.001050 457.50000 11.84987
488.0 0.001058 457.50000 12.23143
487.0 0.001059 457.50000 12.63229
525.0 0.001018 457.50000 13.05383
481.0 0.001065 457.50000 13.49754
502.0 0.001042 457.50000 13.96509
464.0 0.001085 457.50000 14.45827
464.0 0.001085 457.50000 14.97910
474.0 0.001074 457.50000 15.52977
486.0 0.001060 457.50000 16.11273
504.0 0.001040 457.50000 16.73069
496.0 0.001049 457.50000 17.38668
490.0 0.001055 457.50000 18.08410
514.0 0.001029 457.50000 18.82676
502.0 0.001042 457.50000 19.61900
501.0 0.001043 457.50000 20.46585
515.0 0.001028 457.50000 21.37316
510.0 0.001034 457.50000 22.34805
488.0 0.001058 457.50000 23.39941
547.0 0.000995 457.50000 24.53880
515.0 0.001028 457.50000 25.78190
529.0 0.001014 457.50000 27.15056
567.0 0.000976 457.50000 28.67587
528.0 0.001015 457.50000 30.40209
538.0 0.001004 457.50000 32.39177
558.0 0.000985 457.50000 34.73152
598.0 0.000947 457.50000 37.53799
584.0 0.000960 457.50000 40.96331
564.0 0.000979 457.50000 45.19859
644.0 0.000908 457.50000 50.47440
662.0 0.000893 457.50000 57.05708
652.0 0.000901 457.50000 65.23972
671.0 0.000886 457.50000 75.32751
666.0 0.000890 457.50000 87.61738
665.0 0.000891 457.50000 102.37363
674.0 0.000884 457.50000 119.80544
700.0 0.000864 457.50000 140.05449
729.0 0.000843 457.50000 163.19458
734.0 0.000839 457.50000 189.23563
735.0 0.000839 457.50000 218.13364
809.0 0.000790 457.50000 249.81981
866.0 0.000756 457.50000 284.22913
874.0 0.000751 457.50000 321.30875
885.0 0.000745 457.50000 361.03549
969.0 0.000701 457.50000 403.43719
990.0 0.000691 457.50000 448.58685
991.0 0.000690 457.50000 496.60699
1051.0 0.000663 457.50000 547.68658
1108.0 0.000639 457.50000 602.07031
1151.0 0.000622 457.50000 660.06317
1255.0 0.000584 457.50000 722.05310
1288.0 0.000573 457.50000 788.50940
1324.0 0.000561 457.50000 860.00488
1389.0 0.000542 457.50000 937.25769
1458.0 0.000522 457.50000 1021.15564
1490.0 0.000513 457.50000 1112.81604
1691.0 0.000465 457.50000 1213.65173
1754.0 0.000452 457.50000 1325.42310
1909.0 0.000423 457.50000 1450.29382
1985.0 0.000409 457.50000 1590.82251
2192.0 0.000377 457.50000 1749.85950
2337.0 0.000358 457.50000 1930.29285
2548.0 0.0003327 457.50000 2134.57300
2820.0 0.0003051 457.50000 2363.99805
2916.0 0.0002964 457.50000 2617.77783
3241.0 0.0002704 457.50000 2891.97681
3569.0 0.0002484 457.50000 3178.53662
3849.0 0.0002322 457.50000 3464.63379
4149.0 0.0002171 457.50000 3732.62988
4519.0 0.0002009 457.50000 3960.82324
4672.0 0.0001949 457.50000 4125.08984
4742.0 0.0001923 457.50000 4201.51611
4834.0 0.0001890 457.50000 4170.21289
4728.0 0.0001928 457.50000 4020.39600
4305.0 0.0002100 457.50000 3755.61060
3952.0 0.0002268 457.50000 3395.81860
3332.0 0.0002639 457.50000 2973.43164
2865.0 0.0003010 457.50000 2524.95825
2470.0 0.0003416 457.50000 2083.33691
2128.0 0.000387 457.50000 1673.85571
1778.0 0.000447 457.50000 1313.08728
1444.0 0.000526 457.50000 1009.39490
1236.0 0.000590 457.50000 764.20520
1092.0 0.000645 457.50000 573.71649
948.0 0.000711 457.50000 430.78748
892.0 0.000741 457.50000 326.72614
713.0 0.000854 457.50000 252.74049
713.0 0.000854 457.50000 200.92336
681.0 0.000878 457.50000 164.76434
629.0 0.000920 457.50000 139.27747
600.0 0.000946 457.50000 120.87284
596.0 0.000949 457.50000 107.09985
594.0 0.000951 457.50000 96.35885
525.0 0.001018 457.50000 87.64152
520.0 0.001023 457.50000 80.32606
500.0 0.001044 457.50000 74.03081
561.0 0.000982 457.50000 68.51736
540.0 0.001002 457.50000 63.63073
547.0 0.000995 457.50000 59.26413
518.0 0.001025 457.50000 55.33926
512.0 0.001031 457.50000 51.79542
493.0 0.001052 457.50000 48.58355
501.0 0.001043 457.50000 45.66298
480.0 0.001067 457.50000 42.99932
501.0 0.001043 457.50000 40.56321
493.0 0.001052 457.50000 38.32943
460.0 0.001090 457.50000 36.27615
453.0 0.001098 457.50000 34.38438
490.0 0.001055 457.50000 32.63760
469.0 0.001079 457.50000 31.02134
468.0 0.001080 457.50000 29.52287
476.0 0.001071 457.50000 28.13101
484.0 0.001062 457.50000 26.83583
437.0 0.001118 457.50000 25.62858
493.0 0.001052 457.50000 24.50144
497.0 0.001048 457.50000 23.44745
464.0 0.001085 457.50000 22.46041
490.0 0.001055 457.50000 21.53475
453.0 0.001098 457.50000 20.66545
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307.0 0.001845 235.23834 53.22348
282.0 0.001934 235.20538 53.06328
274.0 0.001964 235.17242 52.78173
275.0 0.001961 235.13947 52.36686
307.0 0.001845 235.10651 51.80585
273.0 0.001969 235.07356 51.08717
273.0 0.001969 235.04059 50.20276
266.0 0.001996 235.00764 49.14996
291.0 0.001902 234.97469 47.93280
290.0 0.001905 234.94173 46.56232
297.0 0.001880 234.90878 45.05595
268.0 0.001989 234.87581 43.43619
260.0 0.002021 234.84286 41.72882
231.0 0.002147 234.80991 39.96107
272.0 0.001974 234.77695 38.15999
245.0 0.002085 234.74399 36.35119
244.0 . . .
223.0 . . .
241.0 . . .
246.0 . . .
244.0 . . .
235.0 . . .
256.0 . . .
243.0 . . .
232.0 . . .
235.0 . . .
