#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:12:41 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/50/7045055.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_7045055
loop_
_publ_author_name
'Morshedi, Mahbod'
'Ward, Jas S.'
'Kruger, Paul E.'
'White, Nicholas G.'
_publ_section_title
;
 Supramolecular frameworks based on
 5,10,15,20-tetra(4-carboxyphenyl)porphyrins.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              783
_journal_page_last               790
_journal_paper_doi               10.1039/c7dt04162d
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        synthesized
_chemical_formula_moiety         '1.5(C48 H26 N4 O8), 3(C8 H12 N4)'
_chemical_formula_sum            'C96 H75 N18 O12'
_chemical_formula_weight         1672.76
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-12-05 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                86.1854(13)
_cell_angle_beta                 79.7696(15)
_cell_angle_gamma                72.5303(15)
_cell_formula_units_Z            2
_cell_length_a                   15.6606(3)
_cell_length_b                   18.9312(3)
_cell_length_c                   20.4250(3)
_cell_measurement_reflns_used    25303
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.7
_cell_measurement_theta_min      2.20
_cell_volume                     5683.78(17)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            118047
_diffrn_reflns_theta_full        72.698
_diffrn_reflns_theta_max         74.181
_diffrn_reflns_theta_min         2.447
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         2.72
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9274
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1216
_refine_ls_number_reflns         22854
_refine_ls_number_restraints     287
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.0003973
_refine_ls_shift/su_mean         0.0000410
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 908. 0.151E+04 888. 349. 73.2 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2250
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2245
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                18002
_reflns_number_total             22953
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.44
_oxford_diffrn_Wilson_scale      0.63
_oxford_refine_ls_r_factor_ref   0.0929
_oxford_refine_ls_scale          1.380(5)
_oxford_reflns_number_all        22859
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7dt04162d2.cif
_cod_data_source_block           2_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045051--7045058.cif.
;
_cod_original_cell_volume        5683.78(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7045055
_iucr_refine_instructions_details_constraints
;
#
# Punched on 22/02/17 at 15:54:49
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT N    (  101 ,X'S,U'S)  UNTIL C    (   69 ) 
CONT H    ( 2251 ,X'S)  UNTIL H    ( 2052 ) 
RIDE C   ( 103,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 109,X'S) H   (1091,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) 
RIDE C   ( 139,X'S) H   (1391,X'S) 
RIDE C   ( 145,X'S) H   (1451,X'S) 
RIDE C   ( 146,X'S) H   (1461,X'S) 
RIDE C   ( 148,X'S) H   (1481,X'S) 
RIDE C   ( 149,X'S) H   (1491,X'S) 
RIDE C   ( 208,X'S) H   (2081,X'S) 
RIDE C   ( 209,X'S) H   (2091,X'S) 
RIDE C   ( 211,X'S) H   (2111,X'S) 
RIDE C   ( 212,X'S) H   (2121,X'S) 
RIDE C   ( 228,X'S) H   (2281,X'S) 
RIDE C   ( 229,X'S) H   (2291,X'S) 
RIDE C   ( 231,X'S) H   (2311,X'S) 
RIDE C   ( 232,X'S) H   (2321,X'S) 
RIDE C   ( 245,X'S) H   (2451,X'S) 
RIDE C   ( 246,X'S) H   (2461,X'S) 
RIDE C   ( 265,X'S) H   (2651,X'S) 
RIDE C   ( 266,X'S) H   (2661,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
END      
;
_iucr_refine_instructions_details_restraints
;                                                                       
#
# Punched on 22/02/17 at 15:54:49
#
#LIST     16                                                                    
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM NO H   NO #H U MULT DIST 
REM C-H 
REM >4           1.5    .96 DISORDER 
REM 1      1     1.2    .93 C C-H (ACETYLENE) 
REM 1      2     1.2    .93 C-C(H)-C 
REM 1      3     1.2    .98 (C)3-C-H 
REM 2      1     1.2    .93 C=C-H(2) 
REM 2      2     1.2    .97 (C)2-C-(H)2 
REM 3      1     1.5    .96 C-C-(H)3 
REM N-H 
REM >4           1.5    .89 DISORDER 
REM 1      1     1.2    .86 N-N/H 
REM 1      2     1.2    .86 (C)2-N-H 
REM 1      3     1.2    .89 (C)3-N-H 
REM 2      1     1.2    .86 C-N-(H)2 
REM 2      2     1.2    .89 (C)2-N-(H)2 
REM 3      1     1.2    .89 C-H-(H)3 
REM O-H 
REM 1      1     1.5    .82 O-H 
REM 
REM DIST      ESD = 0.02 
REM VIB       ESD = 0.002 
REM ANGLE     ESD = 2.0 
REM            H1-N-R2 
DIST 0.86, 0.02 = 
CONT N ( 107) TO H(1071) 
REST 0.028, 0.002 = H(1071,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1071) TO N ( 107) TO C(108) 
CONT H(1071) TO N ( 107) TO C(111) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 201) TO H(2011) 
CONT N ( 201) TO H(2012) 
REST 0.081, 0.002 = H(2011,U[ISO]) 
REST 0.081, 0.002 = H(2012,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(203) TO N ( 201) TO H(2011) 
CONT C(203) TO N ( 201) TO H(2012) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 202) TO H(2021) 
CONT N ( 202) TO H(2022) 
REST 0.071, 0.002 = H(2021,U[ISO]) 
REST 0.071, 0.002 = H(2022,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(203) TO N ( 202) TO H(2021) 
CONT C(203) TO N ( 202) TO H(2022) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 204) TO H(2041) 
CONT N ( 204) TO H(2042) 
REST 0.068, 0.002 = H(2041,U[ISO]) 
REST 0.068, 0.002 = H(2042,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(206) TO N ( 204) TO H(2041) 
CONT C(206) TO N ( 204) TO H(2042) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 205) TO H(2051) 
CONT N ( 205) TO H(2052) 
REST 0.072, 0.002 = H(2051,U[ISO]) 
REST 0.072, 0.002 = H(2052,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(206) TO N ( 205) TO H(2051) 
CONT C(206) TO N ( 205) TO H(2052) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 221) TO H(2212) 
CONT N ( 221) TO H(2211) 
REST 0.032, 0.002 = H(2212,U[ISO]) 
REST 0.032, 0.002 = H(2211,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(223) TO N ( 221) TO H(2212) 
CONT C(223) TO N ( 221) TO H(2211) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 222) TO H(2221) 
CONT N ( 222) TO H(2222) 
REST 0.038, 0.002 = H(2221,U[ISO]) 
REST 0.038, 0.002 = H(2222,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(223) TO N ( 222) TO H(2221) 
CONT C(223) TO N ( 222) TO H(2222) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 224) TO H(2241) 
CONT N ( 224) TO H(2242) 
REST 0.031, 0.002 = H(2241,U[ISO]) 
REST 0.031, 0.002 = H(2242,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(226) TO N ( 224) TO H(2241) 
CONT C(226) TO N ( 224) TO H(2242) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 225) TO H(2251) 
CONT N ( 225) TO H(2252) 
REST 0.033, 0.002 = H(2251,U[ISO]) 
REST 0.033, 0.002 = H(2252,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(226) TO N ( 225) TO H(2251) 
CONT C(226) TO N ( 225) TO H(2252) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 241) TO H(2412) 
CONT N ( 241) TO H(2411) 
REST 0.031, 0.002 = H(2412,U[ISO]) 
REST 0.031, 0.002 = H(2411,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(243) TO N ( 241) TO H(2412) 
CONT C(243) TO N ( 241) TO H(2411) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 242) TO H(2422) 
CONT N ( 242) TO H(2421) 
REST 0.034, 0.002 = H(2422,U[ISO]) 
REST 0.034, 0.002 = H(2421,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(243) TO N ( 242) TO H(2422) 
CONT C(243) TO N ( 242) TO H(2421) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 261) TO H(2611) 
CONT N ( 261) TO H(2612) 
REST 0.122, 0.002 = H(2611,U[ISO]) 
REST 0.122, 0.002 = H(2612,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(263) TO N ( 261) TO H(2611) 
CONT C(263) TO N ( 261) TO H(2612) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 262) TO H(2621) 
CONT N ( 262) TO H(2622) 
REST 0.138, 0.002 = H(2621,U[ISO]) 
REST 0.138, 0.002 = H(2622,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(263) TO N ( 262) TO H(2621) 
CONT C(263) TO N ( 262) TO H(2622) 
REM            H1-N-R2 
DIST 0.86, 0.02 = 
CONT N ( 7) TO H(71) 
REST 0.025, 0.002 = H(71,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(71) TO N ( 7) TO C(8) 
CONT H(71) TO N ( 7) TO C(11) 
REM            H1-N-R2 
DIST 0.86, 0.02 = 
CONT N ( 19) TO H(191) 
REST 0.026, 0.002 = H(191,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(191) TO N ( 19) TO C(20) 
CONT H(191) TO N ( 19) TO C(23) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM 
REM POORLY-BEHAVED BENZOATES 
REM 
DIST 1.40, 0.005= C(54) TO C(55), C(55) TO C(56) 
CONT C(56) TO C(57), C(57) TO C(58) 
CONT C(58) TO C(59), C(59) TO C(54) 
CONT C(144) TO C(145), C(145) TO C(146) 
CONT C(146) TO C(147), C(147) TO C(148) 
CONT C(148) TO C(149), C(149) TO C(144) 
DIST 1.49, 0.005 = C(53) TO C(54), C(143) TO C(144) 
DIST 1.25, 0.005 = O(51) TO C(53), O(52) TO C(53) 
CONT O(141) TO C(143), O(142) TO C(143) 
REM POORLY-BEHAVED AMIDINIUM 
DIST 1.31, 0.005 = N(261) TO C(263), N(262) TO C(263) 
DIST 1.49, 0.005 = C(263) TO C(264) 
DIST 1.40, 0.005 = C(264) TO C(265), C(264) TO C(266) 
CONT C(265) TO C(266,-1,1,0,2), C(266) TO C(265,-1,1,0,2) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00100 = O(141) TO C(143) 
VIBR .0, 0.00100 = O(142) TO C(143) 
VIBR .0, 0.00100 = C(143) TO C(144) 
VIBR .0, 0.00200 = O(141) TO O(142) 
VIBR .0, 0.00200 = C(144) TO O(142) 
VIBR .0, 0.00200 = C(144) TO O(141) 
VIBR .0, 0.00100 = C(144) TO C(145) 
VIBR .0, 0.00100 = C(144) TO C(149) 
VIBR .0, 0.00200 = C(145) TO C(143) 
VIBR .0, 0.00200 = C(149) TO C(143) 
VIBR .0, 0.00200 = C(149) TO C(145) 
VIBR .0, 0.00100 = C(145) TO C(146) 
VIBR .0, 0.00200 = C(146) TO C(144) 
VIBR .0, 0.00100 = C(146) TO C(147) 
VIBR .0, 0.00200 = C(147) TO C(145) 
VIBR .0, 0.00100 = C(147) TO C(148) 
VIBR .0, 0.00200 = C(146) TO C(112) 
VIBR .0, 0.00200 = C(148) TO C(112) 
VIBR .0, 0.00200 = C(148) TO C(146) 
VIBR .0, 0.00100 = C(148) TO C(149) 
VIBR .0, 0.00200 = C(149) TO C(147) 
VIBR .0, 0.00200 = C(148) TO C(144) 
VIBR .0, 0.00100 = N(261) TO C(263) 
VIBR .0, 0.00100 = N(262) TO C(263) 
VIBR .0, 0.00100 = C(263) TO C(264) 
VIBR .0, 0.00200 = N(261) TO N(262) 
VIBR .0, 0.00200 = C(264) TO N(262) 
VIBR .0, 0.00200 = C(264) TO N(261) 
VIBR .0, 0.00100 = C(264) TO C(265) 
VIBR .0, 0.00100 = C(264) TO C(266) 
VIBR .0, 0.00200 = C(265) TO C(263) 
VIBR .0, 0.00200 = C(266) TO C(263) 
VIBR .0, 0.00200 = C(266) TO C(265) 
VIBR .0, 0.00100 = C(265) TO C(266,-1,1,0,2) 
VIBR .0, 0.00200 = C(266,-1,1,0,2) TO C(264) 
VIBR .0, 0.00200 = C(264) TO C(265,-1,1,0,2) 
VIBR .0, 0.00100 = C(48) TO C(49) 
VIBR .0, 0.00200 = C(49) TO C(47) 
VIBR .0, 0.00200 = C(44) TO C(48) 
VIBR .0, 0.00100 = O(51) TO C(53) 
VIBR .0, 0.00100 = O(52) TO C(53) 
VIBR .0, 0.00100 = C(53) TO C(54) 
VIBR .0, 0.00200 = O(51) TO O(52) 
VIBR .0, 0.00200 = C(54) TO O(52) 
VIBR .0, 0.00200 = C(54) TO O(51) 
VIBR .0, 0.00100 = C(54) TO C(55) 
VIBR .0, 0.00100 = C(54) TO C(59) 
VIBR .0, 0.00200 = C(55) TO C(53) 
VIBR .0, 0.00200 = C(59) TO C(53) 
VIBR .0, 0.00200 = C(59) TO C(55) 
VIBR .0, 0.00100 = C(55) TO C(56) 
VIBR .0, 0.00200 = C(56) TO C(54) 
VIBR .0, 0.00100 = C(56) TO C(57) 
VIBR .0, 0.00200 = C(57) TO C(55) 
VIBR .0, 0.00100 = C(57) TO C(58) 
VIBR .0, 0.00200 = C(56) TO C(12) 
VIBR .0, 0.00200 = C(58) TO C(12) 
VIBR .0, 0.00200 = C(58) TO C(56) 
VIBR .0, 0.00100 = C(58) TO C(59) 
VIBR .0, 0.00200 = C(59) TO C(57) 
VIBR .0, 0.00200 = C(54) TO C(58) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.02000 = O(141) TO C(143) 
U(IJ) .0, 0.02000 = O(142) TO C(143) 
U(IJ) .0, 0.01000 = C(143) TO C(144) 
U(IJ) .0, 0.01000 = C(144) TO C(145) 
U(IJ) .0, 0.01000 = C(144) TO C(149) 
U(IJ) .0, 0.01000 = C(145) TO C(146) 
U(IJ) .0, 0.01000 = C(146) TO C(147) 
U(IJ) .0, 0.01000 = C(147) TO C(148) 
U(IJ) .0, 0.01000 = C(148) TO C(149) 
U(IJ) .0, 0.02000 = N(261) TO C(263) 
U(IJ) .0, 0.02000 = N(262) TO C(263) 
U(IJ) .0, 0.01000 = C(263) TO C(264) 
U(IJ) .0, 0.01000 = C(264) TO C(265) 
U(IJ) .0, 0.01000 = C(264) TO C(266) 
U(IJ) .0, 0.01000 = C(265) TO C(266,-1,1,0,2) 
U(IJ) .0, 0.02000 = O(51) TO C(53) 
U(IJ) .0, 0.02000 = O(52) TO C(53) 
U(IJ) .0, 0.01000 = C(53) TO C(54) 
U(IJ) .0, 0.01000 = C(54) TO C(55) 
U(IJ) .0, 0.01000 = C(54) TO C(59) 
U(IJ) .0, 0.01000 = C(55) TO C(56) 
U(IJ) .0, 0.01000 = C(56) TO C(57) 
U(IJ) .0, 0.01000 = C(57) TO C(58) 
U(IJ) .0, 0.01000 = C(58) TO C(59) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
N101 N 0.40595(15) 0.44931(12) -0.01288(10) 0.0228 1.0000 Uani . .
C102 C 0.36806(19) 0.40728(14) 0.03351(12) 0.0235 1.0000 Uani . .
C103 C 0.2967(2) 0.38819(16) 0.00896(14) 0.0303 1.0000 Uani . .
C104 C 0.2932(2) 0.41833(17) -0.05268(14) 0.0311 1.0000 Uani . .
C105 C 0.36076(19) 0.45736(15) -0.06572(12) 0.0251 1.0000 Uani . .
C106 C 0.39309(18) 0.38545(14) 0.09637(12) 0.0228 1.0000 Uani . .
N107 N 0.51193(15) 0.44838(12) 0.09251(10) 0.0223 1.0000 Uani D .
C108 C 0.56907(18) 0.45484(15) 0.13428(12) 0.0239 1.0000 Uani D .
C109 C 0.5546(2) 0.40997(15) 0.19231(13) 0.0283 1.0000 Uani . .
C110 C 0.4896(2) 0.37936(15) 0.18491(12) 0.0263 1.0000 Uani . .
C111 C 0.46100(19) 0.40389(14) 0.12186(12) 0.0227 1.0000 Uani D .
C112 C 0.62704(19) 0.49956(15) 0.12355(12) 0.0254 1.0000 Uani . U
O131 O 0.1687(2) 0.17038(16) 0.25385(12) 0.0606 1.0000 Uani . .
O132 O 0.19422(19) 0.22379(14) 0.33785(10) 0.0460 1.0000 Uani . .
C133 C 0.2007(2) 0.21410(16) 0.27700(14) 0.0353 1.0000 Uani . .
C134 C 0.2488(2) 0.25863(15) 0.22901(13) 0.0281 1.0000 Uani . .
C135 C 0.2903(2) 0.23257(15) 0.16546(13) 0.0276 1.0000 Uani . .
C136 C 0.33718(19) 0.27336(14) 0.12253(12) 0.0245 1.0000 Uani . .
C137 C 0.34145(18) 0.34142(14) 0.14109(12) 0.0235 1.0000 Uani . .
C138 C 0.2965(2) 0.36861(15) 0.20410(13) 0.0276 1.0000 Uani . .
C139 C 0.2526(2) 0.32671(15) 0.24759(13) 0.0309 1.0000 Uani . .
O141 O 0.81411(17) 0.47808(16) 0.38618(14) 0.0556 1.0000 Uani D U
O142 O 0.7883(2) 0.59934(16) 0.36357(15) 0.0626 1.0000 Uani D U
C143 C 0.7894(2) 0.53502(18) 0.35230(17) 0.0479 1.0000 Uani D U
C144 C 0.7545(2) 0.5230(2) 0.28991(16) 0.0543 1.0000 Uani D U
C145 C 0.7778(2) 0.4556(2) 0.25754(16) 0.0494 1.0000 Uani D U
C146 C 0.7403(2) 0.4457(2) 0.20168(15) 0.0453 1.0000 Uani D U
C147 C 0.67508(18) 0.50542(16) 0.17897(13) 0.0320 1.0000 Uani D U
C148 C 0.6541(2) 0.5732(2) 0.21055(14) 0.0412 1.0000 Uani D U
C149 C 0.6927(2) 0.5827(2) 0.26430(15) 0.0479 1.0000 Uani D U
N201 N 0.4931(3) 0.2548(2) 0.5175(2) 0.0685 1.0000 Uani D .
N202 N 0.6313(2) 0.26612(18) 0.5283(2) 0.0603 1.0000 Uani D .
C203 C 0.5440(3) 0.2936(2) 0.5340(2) 0.0538 1.0000 Uani D .
N204 N 0.2984(2) 0.6292(2) 0.61210(16) 0.0553 1.0000 Uani D .
N205 N 0.4369(3) 0.63549(19) 0.6295(2) 0.0593 1.0000 Uani D .
C206 C 0.3854(2) 0.5978(2) 0.61327(16) 0.0418 1.0000 Uani D .
C207 C 0.5000(2) 0.37128(19) 0.5581(2) 0.0466 1.0000 Uani . .
C208 C 0.4294(2) 0.41758(19) 0.5283(2) 0.0441 1.0000 Uani . .
C209 C 0.3932(2) 0.49109(18) 0.54656(16) 0.0347 1.0000 Uani . .
C210 C 0.4248(2) 0.51953(18) 0.59568(15) 0.0350 1.0000 Uani . .
C211 C 0.4943(2) 0.4731(2) 0.62690(18) 0.0432 1.0000 Uani . .
C212 C 0.5310(2) 0.4000(2) 0.6086(2) 0.0479 1.0000 Uani . .
N221 N -0.05982(17) 0.21951(13) 0.60728(11) 0.0264 1.0000 Uani D .
N222 N -0.01561(18) 0.26490(14) 0.69269(12) 0.0307 1.0000 Uani D .
C223 C -0.02142(17) 0.26351(14) 0.62934(13) 0.0235 1.0000 Uani D .
N224 N 0.14357(16) 0.44715(12) 0.38592(11) 0.0268 1.0000 Uani D .
N225 N 0.17646(16) 0.49615(13) 0.47478(12) 0.0274 1.0000 Uani D .
C226 C 0.14162(17) 0.45110(14) 0.45036(13) 0.0231 1.0000 Uani D .
C227 C 0.01860(17) 0.31274(15) 0.58214(13) 0.0237 1.0000 Uani . .
C228 C 0.0619(2) 0.28767(16) 0.51855(15) 0.0341 1.0000 Uani . .
C229 C 0.1007(2) 0.33335(16) 0.47488(15) 0.0341 1.0000 Uani . .
C230 C 0.09751(17) 0.40298(14) 0.49593(13) 0.0231 1.0000 Uani . .
C231 C 0.05363(17) 0.42770(14) 0.55909(12) 0.0205 1.0000 Uani . .
C232 C 0.01316(17) 0.38280(14) 0.60218(12) 0.0215 1.0000 Uani . .
N241 N 0.06964(16) 0.09579(13) 0.34647(10) 0.0257 1.0000 Uani D .
N242 N 0.15159(16) 0.11065(14) 0.42420(11) 0.0272 1.0000 Uani D .
C243 C 0.09144(17) 0.08391(13) 0.40652(12) 0.0213 1.0000 Uani D .
C244 C 0.04485(17) 0.03996(13) 0.45460(12) 0.0202 1.0000 Uani . .
C245 C 0.01849(18) -0.01683(14) 0.43266(12) 0.0221 1.0000 Uani . .
C246 C 0.02674(19) 0.05664(14) 0.52204(12) 0.0243 1.0000 Uani . .
N261 N -0.0562(3) 1.0260(3) 0.1796(2) 0.1031 1.0000 Uani D U
N262 N -0.0206(3) 1.1295(3) 0.1300(3) 0.1212 1.0000 Uani D U
C263 C -0.0311(3) 1.0634(3) 0.1273(2) 0.0910 1.0000 Uani D U
C264 C -0.0151(3) 1.0306(2) 0.0608(2) 0.0716 1.0000 Uani D U
C265 C 0.0254(3) 0.9540(3) 0.0553(2) 0.0743 1.0000 Uani D U
C266 C -0.0414(3) 1.0773(3) 0.0072(2) 0.0743 1.0000 Uani D U
N1 N 0.54980(14) 0.83159(12) 0.14257(10) 0.0215 1.0000 Uani . .
C2 C 0.58790(18) 0.85332(15) 0.19010(13) 0.0244 1.0000 Uani . .
C3 C 0.5577(2) 0.82562(18) 0.25566(14) 0.0337 1.0000 Uani . .
C4 C 0.5038(2) 0.78485(18) 0.24611(14) 0.0340 1.0000 Uani . .
C5 C 0.49816(18) 0.78920(14) 0.17560(13) 0.0234 1.0000 Uani . .
C6 C 0.45007(17) 0.75172(14) 0.14629(13) 0.0225 1.0000 Uani . .
N7 N 0.47491(15) 0.80131(12) 0.03120(10) 0.0213 1.0000 Uani D .
C8 C 0.44298(17) 0.75560(14) 0.07842(12) 0.0219 1.0000 Uani D .
C9 C 0.39514(19) 0.71886(15) 0.04558(13) 0.0268 1.0000 Uani . .
C10 C 0.39723(19) 0.74411(15) -0.01872(14) 0.0269 1.0000 Uani . .
C11 C 0.44492(17) 0.79858(14) -0.02771(12) 0.0228 1.0000 Uani D .
C12 C 0.45556(18) 0.84306(14) -0.08468(12) 0.0227 1.0000 Uani . U
N13 N 0.56011(14) 0.90206(12) -0.04936(10) 0.0210 1.0000 Uani . .
C14 C 0.50723(17) 0.89291(14) -0.09278(12) 0.0206 1.0000 Uani . .
C15 C 0.51448(18) 0.94028(14) -0.15184(12) 0.0233 1.0000 Uani . .
C16 C 0.57440(18) 0.97636(14) -0.14395(12) 0.0232 1.0000 Uani . .
C17 C 0.60378(17) 0.95108(14) -0.08005(12) 0.0206 1.0000 Uani . .
C18 C 0.66987(17) 0.97364(14) -0.05590(12) 0.0205 1.0000 Uani . .
N19 N 0.64356(15) 0.92755(12) 0.05954(10) 0.0210 1.0000 Uani D .
C20 C 0.68993(17) 0.95915(14) 0.00846(12) 0.0213 1.0000 Uani D .
C21 C 0.76167(19) 0.97387(16) 0.03430(13) 0.0271 1.0000 Uani . .
C22 C 0.75583(19) 0.95276(16) 0.09964(14) 0.0285 1.0000 Uani . .
C23 C 0.68041(18) 0.92329(14) 0.11633(12) 0.0221 1.0000 Uani D .
C24 C 0.65143(18) 0.89389(14) 0.17787(12) 0.0222 1.0000 Uani . .
O31 O 0.7862(2) 0.90844(15) 0.45692(11) 0.0497 1.0000 Uani . .
O32 O 0.79519(19) 1.01791(14) 0.41407(12) 0.0464 1.0000 Uani . .
C33 C 0.7815(2) 0.95649(18) 0.41094(15) 0.0356 1.0000 Uani . .
C34 C 0.7552(2) 0.93880(16) 0.34762(14) 0.0300 1.0000 Uani . .
C35 C 0.7640(2) 0.86618(16) 0.33211(14) 0.0311 1.0000 Uani . .
C36 C 0.7336(2) 0.85077(16) 0.27607(14) 0.0290 1.0000 Uani . .
C37 C 0.69141(18) 0.90832(15) 0.23536(12) 0.0239 1.0000 Uani . .
C38 C 0.6856(2) 0.98072(15) 0.25019(13) 0.0277 1.0000 Uani . .
C39 C 0.7179(2) 0.99544(16) 0.30538(14) 0.0295 1.0000 Uani . .
O41 O 0.90879(14) 1.17652(11) -0.21530(10) 0.0320 1.0000 Uani . .
O42 O 0.88819(16) 1.11910(12) -0.30007(10) 0.0377 1.0000 Uani . .
C43 C 0.87757(18) 1.13201(14) -0.23899(13) 0.0248 1.0000 Uani . .
C44 C 0.82393(17) 1.09086(14) -0.19117(12) 0.0218 1.0000 Uani . U
C45 C 0.78041(18) 1.12029(14) -0.12935(12) 0.0222 1.0000 Uani . .
C46 C 0.73006(18) 1.08254(14) -0.08560(12) 0.0223 1.0000 Uani . .
C47 C 0.72396(17) 1.01420(14) -0.10226(12) 0.0213 1.0000 Uani . U
C48 C 0.76952(19) 0.98425(14) -0.16400(13) 0.0255 1.0000 Uani . U
C49 C 0.81775(19) 1.02276(15) -0.20840(13) 0.0258 1.0000 Uani . U
O51 O 0.3167(4) 0.7770(2) -0.3482(2) 0.1605 1.0000 Uani D U
O52 O 0.1934(3) 0.7904(2) -0.2744(3) 0.1534 1.0000 Uani D U
C53 C 0.2745(3) 0.7904(2) -0.2903(2) 0.1134 1.0000 Uani D U
C54 C 0.3231(3) 0.80792(19) -0.2402(2) 0.0670 1.0000 Uani D U
C55 C 0.4160(3) 0.80061(18) -0.25304(18) 0.0569 1.0000 Uani D U
C56 C 0.4598(2) 0.81248(16) -0.20285(13) 0.0361 1.0000 Uani D U
C57 C 0.40971(18) 0.83356(15) -0.13972(13) 0.0294 1.0000 Uani D U
C58 C 0.3162(2) 0.84399(19) -0.12834(19) 0.0449 1.0000 Uani D U
C59 C 0.2733(3) 0.8299(2) -0.1777(2) 0.0624 1.0000 Uani D U
O61 O 0.26461(17) 0.50814(12) 0.29870(11) 0.0412 1.0000 Uani . .
O62 O 0.20681(14) 0.60003(11) 0.37030(9) 0.0291 1.0000 Uani . .
C63 C 0.25528(18) 0.57249(14) 0.31668(13) 0.0238 1.0000 Uani . .
C64 C 0.30402(17) 0.61962(14) 0.27188(12) 0.0216 1.0000 Uani . .
C65 C 0.36980(19) 0.58777(14) 0.21850(13) 0.0258 1.0000 Uani . .
C66 C 0.41731(18) 0.63053(15) 0.17791(13) 0.0267 1.0000 Uani . .
C67 C 0.39919(17) 0.70572(14) 0.18969(12) 0.0216 1.0000 Uani . .
C68 C 0.33204(17) 0.73738(14) 0.24290(13) 0.0219 1.0000 Uani . .
C69 C 0.28535(17) 0.69495(14) 0.28400(12) 0.0224 1.0000 Uani . .
H1031 H 0.2584 0.3614 0.0307 0.0381 1.0000 Uiso R .
H1041 H 0.2545 0.4112 -0.0814 0.0371 1.0000 Uiso R .
H1091 H 0.5874 0.4033 0.2288 0.0347 1.0000 Uiso R .
H1101 H 0.4696 0.3474 0.2141 0.0340 1.0000 Uiso R .
H1351 H 0.2851 0.1867 0.1536 0.0349 1.0000 Uiso R .
H1361 H 0.3674 0.2550 0.0788 0.0311 1.0000 Uiso R .
H1381 H 0.2942 0.4156 0.2173 0.0353 1.0000 Uiso R .
H1391 H 0.2263 0.3434 0.2911 0.0377 1.0000 Uiso R .
H1451 H 0.8201 0.4134 0.2702 0.0597 1.0000 Uiso R .
H1461 H 0.7555 0.3992 0.1815 0.0547 1.0000 Uiso R .
H1481 H 0.6120 0.6159 0.1938 0.0520 1.0000 Uiso R .
H1491 H 0.6798 0.6311 0.2843 0.0602 1.0000 Uiso R .
H2081 H 0.4039 0.3986 0.4960 0.0543 1.0000 Uiso R .
H2091 H 0.3483 0.5230 0.5263 0.0416 1.0000 Uiso R .
H2111 H 0.5154 0.4924 0.6599 0.0538 1.0000 Uiso R .
H2121 H 0.5758 0.3686 0.6302 0.0592 1.0000 Uiso R .
H2281 H 0.0661 0.2399 0.5038 0.0418 1.0000 Uiso R .
H2291 H 0.1292 0.3171 0.4326 0.0405 1.0000 Uiso R .
H2311 H 0.0538 0.4756 0.5713 0.0264 1.0000 Uiso R .
H2321 H -0.0175 0.4001 0.6454 0.0276 1.0000 Uiso R .
H2451 H 0.0325 -0.0282 0.3869 0.0291 1.0000 Uiso R .
H2461 H 0.0444 0.0956 0.5379 0.0309 1.0000 Uiso R .
H2651 H 0.0422 0.9245 0.0920 0.0944 1.0000 Uiso R .
H2661 H -0.0693 1.1291 0.0147 0.0916 1.0000 Uiso R .
H31 H 0.5754 0.8326 0.2961 0.0424 1.0000 Uiso R .
H41 H 0.4744 0.7565 0.2799 0.0421 1.0000 Uiso R .
H91 H 0.3682 0.6819 0.0650 0.0339 1.0000 Uiso R .
H101 H 0.3740 0.7296 -0.0519 0.0345 1.0000 Uiso R .
H151 H 0.4825 0.9440 -0.1884 0.0307 1.0000 Uiso R .
H161 H 0.5977 1.0105 -0.1751 0.0298 1.0000 Uiso R .
H211 H 0.8045 0.9967 0.0103 0.0356 1.0000 Uiso R .
H221 H 0.7932 0.9553 0.1298 0.0372 1.0000 Uiso R .
H351 H 0.7915 0.8276 0.3602 0.0397 1.0000 Uiso R .
H361 H 0.7443 0.8003 0.2654 0.0374 1.0000 Uiso R .
H381 H 0.6586 1.0184 0.2217 0.0360 1.0000 Uiso R .
H391 H 0.7134 1.0454 0.3140 0.0376 1.0000 Uiso R .
H451 H 0.7824 1.1660 -0.1166 0.0282 1.0000 Uiso R .
H461 H 0.6992 1.1039 -0.0434 0.0287 1.0000 Uiso R .
H481 H 0.7678 0.9364 -0.1756 0.0326 1.0000 Uiso R .
H491 H 0.8484 1.0033 -0.2509 0.0322 1.0000 Uiso R .
H551 H 0.4489 0.7889 -0.2949 0.0699 1.0000 Uiso R .
H561 H 0.5239 0.8079 -0.2116 0.0453 1.0000 Uiso R .
H581 H 0.2818 0.8614 -0.0852 0.0568 1.0000 Uiso R .
H591 H 0.2108 0.8352 -0.1693 0.0772 1.0000 Uiso R .
H651 H 0.3846 0.5352 0.2085 0.0335 1.0000 Uiso R .
H661 H 0.4642 0.6086 0.1419 0.0335 1.0000 Uiso R .
H681 H 0.3183 0.7885 0.2506 0.0271 1.0000 Uiso R .
H691 H 0.2394 0.7180 0.3202 0.0285 1.0000 Uiso R .
H2251 H 0.198(2) 0.5267(16) 0.4476(11) 0.0347 1.0000 Uiso D .
H2221 H 0.017(2) 0.2909(18) 0.7047(12) 0.0393 1.0000 Uiso D .
H71 H 0.5090(19) 0.8283(15) 0.0373(10) 0.0266 1.0000 Uiso D .
H2252 H 0.176(2) 0.4974(17) 0.5168(9) 0.0350 1.0000 Uiso D .
H2241 H 0.1084(19) 0.4257(18) 0.3724(11) 0.0318 1.0000 Uiso D .
H2412 H 0.0241(18) 0.0817(18) 0.3384(12) 0.0328 1.0000 Uiso D .
H2222 H -0.037(2) 0.2355(17) 0.7205(11) 0.0395 1.0000 Uiso D .
H2422 H 0.176(2) 0.1390(17) 0.3969(12) 0.0353 1.0000 Uiso D .
H191 H 0.6000(18) 0.9091(17) 0.0556(10) 0.0291 1.0000 Uiso D .
H2242 H 0.173(2) 0.4722(17) 0.3585(11) 0.0325 1.0000 Uiso D .
H2212 H -0.065(2) 0.2203(17) 0.5653(10) 0.0345 1.0000 Uiso D .
H2421 H 0.171(2) 0.0977(17) 0.4621(12) 0.0356 1.0000 Uiso D .
H2411 H 0.094(2) 0.1240(17) 0.3188(11) 0.0331 1.0000 Uiso D .
H2211 H -0.078(2) 0.1872(15) 0.6340(11) 0.0344 1.0000 Uiso D .
H1071 H 0.5038(18) 0.4729(15) 0.0566(12) 0.0307 1.0000 Uiso D .
H2611 H -0.063(5) 1.045(2) 0.2190(11) 0.1222 1.0000 Uiso D .
H2612 H -0.065(5) 0.982(2) 0.1768(15) 0.1222 1.0000 Uiso D .
H2621 H -0.026(6) 1.150(2) 0.1684(12) 0.1383 1.0000 Uiso D .
H2622 H 0.028(3) 1.140(2) 0.109(3) 0.1383 1.0000 Uiso D .
H2011 H 0.5184(18) 0.2088(16) 0.501(3) 0.0811 1.0000 Uiso D .
H2012 H 0.444(2) 0.257(3) 0.5469(17) 0.0811 1.0000 Uiso D .
H2021 H 0.6662(17) 0.2933(15) 0.536(2) 0.0710 1.0000 Uiso D .
H2022 H 0.6566(17) 0.2194(13) 0.517(2) 0.0710 1.0000 Uiso D .
H2041 H 0.2781(18) 0.6771(11) 0.615(2) 0.0680 1.0000 Uiso D .
H2042 H 0.2653(18) 0.6048(16) 0.600(2) 0.0680 1.0000 Uiso D .
H2051 H 0.418(2) 0.6832(11) 0.630(3) 0.0720 1.0000 Uiso D .
H2052 H 0.4948(15) 0.6137(16) 0.628(2) 0.0720 1.0000 Uiso D .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C102 . N101 C105 . 106.2(2) yes
N101 . C102 C103 . 110.0(2) yes
N101 . C102 C106 . 125.9(2) yes
C103 . C102 C106 . 124.1(2) yes
C102 . C103 C104 . 106.9(2) yes
C102 . C103 H1031 . 128.3 no
C104 . C103 H1031 . 124.8 no
C103 . C104 C105 . 106.8(2) yes
C103 . C104 H1041 . 124.1 no
C105 . C104 H1041 . 129.1 no
C104 . C105 C112 2_665 123.4(2) yes
C104 . C105 N101 . 110.2(2) yes
C112 2_665 C105 N101 . 126.3(2) yes
C102 . C106 C111 . 125.4(2) yes
C102 . C106 C137 . 118.0(2) yes
C111 . C106 C137 . 116.6(2) yes
C108 . N107 C111 . 109.5(2) yes
C108 . N107 H1071 . 125.5(12) no
C111 . N107 H1071 . 124.4(12) no
N107 . C108 C109 . 107.2(2) yes
N107 . C108 C112 . 126.3(2) yes
C109 . C108 C112 . 126.5(2) yes
C108 . C109 C110 . 108.0(2) yes
C108 . C109 H1091 . 124.4 no
C110 . C109 H1091 . 127.6 no
C109 . C110 C111 . 108.2(2) yes
C109 . C110 H1101 . 125.1 no
C111 . C110 H1101 . 126.6 no
C110 . C111 C106 . 125.8(2) yes
C110 . C111 N107 . 107.1(2) yes
C106 . C111 N107 . 127.1(2) yes
C105 2_665 C112 C108 . 124.6(2) yes
C105 2_665 C112 C147 . 117.8(2) yes
C108 . C112 C147 . 117.5(2) yes
O132 . C133 O131 . 124.0(3) yes
O132 . C133 C134 . 118.0(3) yes
O131 . C133 C134 . 118.0(3) yes
C133 . C134 C135 . 120.8(2) yes
C133 . C134 C139 . 120.1(2) yes
C135 . C134 C139 . 119.1(2) yes
C134 . C135 C136 . 120.0(2) yes
C134 . C135 H1351 . 117.3 no
C136 . C135 H1351 . 122.7 no
C135 . C136 C137 . 121.0(2) yes
C135 . C136 H1361 . 120.5 no
C137 . C136 H1361 . 118.5 no
C106 . C137 C136 . 122.0(2) yes
C106 . C137 C138 . 119.4(2) yes
C136 . C137 C138 . 118.6(2) yes
C137 . C138 C139 . 120.2(2) yes
C137 . C138 H1381 . 121.3 no
C139 . C138 H1381 . 118.5 no
C134 . C139 C138 . 121.0(2) yes
C134 . C139 H1391 . 118.9 no
C138 . C139 H1391 . 120.1 no
O142 . C143 O141 . 128.3(3) yes
O142 . C143 C144 . 117.6(3) yes
O141 . C143 C144 . 114.0(3) yes
C143 . C144 C145 . 124.8(3) yes
C143 . C144 C149 . 118.1(3) yes
C145 . C144 C149 . 117.0(3) yes
C144 . C145 C146 . 123.2(3) yes
C144 . C145 H1451 . 122.7 no
C146 . C145 H1451 . 114.0 no
C145 . C146 C147 . 118.7(3) yes
C145 . C146 H1461 . 121.8 no
C147 . C146 H1461 . 119.4 no
C112 . C147 C146 . 123.0(3) yes
C112 . C147 C148 . 119.5(2) yes
C146 . C147 C148 . 117.6(3) yes
C147 . C148 C149 . 123.2(3) yes
C147 . C148 H1481 . 118.8 no
C149 . C148 H1481 . 118.0 no
C148 . C149 C144 . 120.2(3) yes
C148 . C149 H1491 . 122.2 no
C144 . C149 H1491 . 117.6 no
C203 . N201 H2011 . 121.0(18) no
C203 . N201 H2012 . 113.7(18) no
H2011 . N201 H2012 . 111(4) no
C203 . N202 H2021 . 121.6(17) no
C203 . N202 H2022 . 118.9(17) no
H2021 . N202 H2022 . 120(2) no
N201 . C203 N202 . 121.3(4) yes
N201 . C203 C207 . 119.5(4) yes
N202 . C203 C207 . 119.2(3) yes
C206 . N204 H2041 . 117.6(17) no
C206 . N204 H2042 . 121.1(17) no
H2041 . N204 H2042 . 120(3) no
C206 . N205 H2051 . 120.6(18) no
C206 . N205 H2052 . 119.2(17) no
H2051 . N205 H2052 . 118(3) no
N205 . C206 N204 . 121.3(4) yes
N205 . C206 C210 . 120.1(3) yes
N204 . C206 C210 . 118.6(3) yes
C203 . C207 C208 . 119.5(3) yes
C203 . C207 C212 . 121.5(3) yes
C208 . C207 C212 . 119.0(3) yes
C207 . C208 C209 . 119.9(3) yes
C207 . C208 H2081 . 120.8 no
C209 . C208 H2081 . 119.3 no
C208 . C209 C210 . 121.0(3) yes
C208 . C209 H2091 . 121.3 no
C210 . C209 H2091 . 117.7 no
C206 . C210 C209 . 119.5(3) yes
C206 . C210 C211 . 120.9(3) yes
C209 . C210 C211 . 119.6(3) yes
C210 . C211 C212 . 119.7(3) yes
C210 . C211 H2111 . 119.4 no
C212 . C211 H2111 . 120.9 no
C207 . C212 C211 . 120.9(3) yes
C207 . C212 H2121 . 119.2 no
C211 . C212 H2121 . 119.9 no
C223 . N221 H2212 . 120.9(15) no
C223 . N221 H2211 . 119.8(15) no
H2212 . N221 H2211 . 119(2) no
C223 . N222 H2221 . 118.8(16) no
C223 . N222 H2222 . 119.1(16) no
H2221 . N222 H2222 . 122(2) no
N222 . C223 N221 . 121.8(2) yes
N222 . C223 C227 . 118.4(2) yes
N221 . C223 C227 . 119.8(2) yes
C226 . N224 H2241 . 118.9(15) no
C226 . N224 H2242 . 119.1(15) no
H2241 . N224 H2242 . 121(2) no
C226 . N225 H2251 . 118.3(15) no
C226 . N225 H2252 . 120.7(16) no
H2251 . N225 H2252 . 121(2) no
N224 . C226 N225 . 121.9(2) yes
N224 . C226 C230 . 118.3(2) yes
N225 . C226 C230 . 119.8(2) yes
C223 . C227 C228 . 119.6(2) yes
C223 . C227 C232 . 119.5(2) yes
C228 . C227 C232 . 120.9(2) yes
C227 . C228 C229 . 119.5(3) yes
C227 . C228 H2281 . 122.2 no
C229 . C228 H2281 . 118.3 no
C228 . C229 C230 . 119.4(3) yes
C228 . C229 H2291 . 119.8 no
C230 . C229 H2291 . 120.8 no
C226 . C230 C229 . 119.8(2) yes
C226 . C230 C231 . 119.6(2) yes
C229 . C230 C231 . 120.7(2) yes
C230 . C231 C232 . 119.9(2) yes
C230 . C231 H2311 . 117.5 no
C232 . C231 H2311 . 122.5 no
C227 . C232 C231 . 119.5(2) yes
C227 . C232 H2321 . 120.6 no
C231 . C232 H2321 . 119.8 no
C243 . N241 H2412 . 118.4(15) no
C243 . N241 H2411 . 119.0(15) no
H2412 . N241 H2411 . 122(2) no
C243 . N242 H2422 . 120.3(15) no
C243 . N242 H2421 . 120.6(15) no
H2422 . N242 H2421 . 119(2) no
N241 . C243 N242 . 121.6(2) yes
N241 . C243 C244 . 118.3(2) yes
N242 . C243 C244 . 120.1(2) yes
C243 . C244 C245 . 120.3(2) yes
C243 . C244 C246 . 119.5(2) yes
C245 . C244 C246 . 120.2(2) yes
C244 . C245 C246 2_556 119.8(2) yes
C244 . C245 H2451 . 119.2 no
C246 2_556 C245 H2451 . 121.0 no
C244 . C246 C245 2_556 120.0(2) yes
C244 . C246 H2461 . 121.2 no
C245 2_556 C246 H2461 . 118.8 no
C263 . N261 H2611 . 118.5(19) no
C263 . N261 H2612 . 122.7(19) no
H2611 . N261 H2612 . 119(3) no
C263 . N262 H2621 . 121.1(19) no
C263 . N262 H2622 . 121.1(19) no
H2621 . N262 H2622 . 100(5) no
N262 . C263 N261 . 123.9(5) yes
N262 . C263 C264 . 117.5(5) yes
N261 . C263 C264 . 118.6(4) yes
C263 . C264 C265 . 117.7(4) yes
C263 . C264 C266 . 118.7(4) yes
C265 . C264 C266 . 123.6(4) yes
C264 . C265 C266 2_575 118.1(4) yes
C264 . C265 H2651 . 121.5 no
C266 2_575 C265 H2651 . 120.4 no
C264 . C266 C265 2_575 118.2(4) yes
C264 . C266 H2661 . 119.2 no
C265 2_575 C266 H2661 . 122.6 no
C2 . N1 C5 . 105.5(2) yes
N1 . C2 C3 . 111.0(2) yes
N1 . C2 C24 . 125.3(2) yes
C3 . C2 C24 . 123.7(2) yes
C2 . C3 C4 . 105.9(2) yes
C2 . C3 H31 . 126.7 no
C4 . C3 H31 . 127.3 no
C3 . C4 C5 . 107.3(2) yes
C3 . C4 H41 . 127.0 no
C5 . C4 H41 . 125.7 no
C4 . C5 N1 . 110.2(2) yes
C4 . C5 C6 . 123.9(2) yes
N1 . C5 C6 . 125.8(2) yes
C5 . C6 C8 . 124.9(2) yes
C5 . C6 C67 . 118.8(2) yes
C8 . C6 C67 . 116.2(2) yes
C8 . N7 C11 . 110.3(2) yes
C8 . N7 H71 . 125.5(12) no
C11 . N7 H71 . 124.2(12) no
C6 . C8 N7 . 125.9(2) yes
C6 . C8 C9 . 127.6(2) yes
N7 . C8 C9 . 106.3(2) yes
C8 . C9 C10 . 108.5(2) yes
C8 . C9 H91 . 125.6 no
C10 . C9 H91 . 125.9 no
C9 . C10 C11 . 108.0(2) yes
C9 . C10 H101 . 128.3 no
C11 . C10 H101 . 123.6 no
C10 . C11 N7 . 106.7(2) yes
C10 . C11 C12 . 126.6(2) yes
N7 . C11 C12 . 126.7(2) yes
C11 . C12 C14 . 124.6(2) yes
C11 . C12 C57 . 115.9(2) yes
C14 . C12 C57 . 119.4(2) yes
C14 . N13 C17 . 105.5(2) yes
C12 . C14 N13 . 125.8(2) yes
C12 . C14 C15 . 123.3(2) yes
N13 . C14 C15 . 110.9(2) yes
C14 . C15 C16 . 106.4(2) yes
C14 . C15 H151 . 125.6 no
C16 . C15 H151 . 128.0 no
C15 . C16 C17 . 106.4(2) yes
C15 . C16 H161 . 128.3 no
C17 . C16 H161 . 125.1 no
C16 . C17 N13 . 110.8(2) yes
C16 . C17 C18 . 123.3(2) yes
N13 . C17 C18 . 126.0(2) yes
C17 . C18 C20 . 124.4(2) yes
C17 . C18 C47 . 118.1(2) yes
C20 . C18 C47 . 117.5(2) yes
C20 . N19 C23 . 110.5(2) yes
C20 . N19 H191 . 124.8(12) no
C23 . N19 H191 . 124.5(12) no
C18 . C20 N19 . 126.1(2) yes
C18 . C20 C21 . 127.4(2) yes
N19 . C20 C21 . 106.5(2) yes
C20 . C21 C22 . 108.5(2) yes
C20 . C21 H211 . 125.4 no
C22 . C21 H211 . 126.0 no
C21 . C22 C23 . 107.9(2) yes
C21 . C22 H221 . 128.6 no
C23 . C22 H221 . 123.5 no
C22 . C23 N19 . 106.6(2) yes
C22 . C23 C24 . 126.8(2) yes
N19 . C23 C24 . 126.5(2) yes
C2 . C24 C23 . 125.7(2) yes
C2 . C24 C37 . 118.2(2) yes
C23 . C24 C37 . 116.1(2) yes
O31 . C33 O32 . 125.2(3) yes
O31 . C33 C34 . 117.0(3) yes
O32 . C33 C34 . 117.8(3) yes
C33 . C34 C35 . 121.1(3) yes
C33 . C34 C39 . 120.1(3) yes
C35 . C34 C39 . 118.8(2) yes
C34 . C35 C36 . 120.7(3) yes
C34 . C35 H351 . 118.5 no
C36 . C35 H351 . 120.7 no
C35 . C36 C37 . 120.5(3) yes
C35 . C36 H361 . 118.4 no
C37 . C36 H361 . 121.1 no
C24 . C37 C36 . 121.7(2) yes
C24 . C37 C38 . 120.1(2) yes
C36 . C37 C38 . 118.2(2) yes
C37 . C38 C39 . 120.9(2) yes
C37 . C38 H381 . 117.0 no
C39 . C38 H381 . 122.1 no
C38 . C39 C34 . 120.8(3) yes
C38 . C39 H391 . 118.9 no
C34 . C39 H391 . 120.3 no
O42 . C43 O41 . 124.5(2) yes
O42 . C43 C44 . 117.7(2) yes
O41 . C43 C44 . 117.8(2) yes
C43 . C44 C45 . 120.3(2) yes
C43 . C44 C49 . 120.3(2) yes
C45 . C44 C49 . 119.4(2) yes
C44 . C45 C46 . 120.1(2) yes
C44 . C45 H451 . 121.4 no
C46 . C45 H451 . 118.4 no
C45 . C46 C47 . 120.9(2) yes
C45 . C46 H461 . 119.4 no
C47 . C46 H461 . 119.7 no
C18 . C47 C46 . 121.2(2) yes
C18 . C47 C48 . 120.2(2) yes
C46 . C47 C48 . 118.6(2) yes
C47 . C48 C49 . 120.6(2) yes
C47 . C48 H481 . 119.7 no
C49 . C48 H481 . 119.7 no
C44 . C49 C48 . 120.4(2) yes
C44 . C49 H491 . 118.2 no
C48 . C49 H491 . 121.4 no
O52 . C53 O51 . 122.0(4) yes
O52 . C53 C54 . 120.3(4) yes
O51 . C53 C54 . 117.7(4) yes
C53 . C54 C55 . 122.6(4) yes
C53 . C54 C59 . 117.5(4) yes
C55 . C54 C59 . 119.9(3) yes
C54 . C55 C56 . 120.4(3) yes
C54 . C55 H551 . 120.6 no
C56 . C55 H551 . 119.0 no
C55 . C56 C57 . 119.6(3) yes
C55 . C56 H561 . 120.7 no
C57 . C56 H561 . 119.7 no
C12 . C57 C56 . 120.5(2) yes
C12 . C57 C58 . 120.0(3) yes
C56 . C57 C58 . 119.4(3) yes
C57 . C58 C59 . 120.8(3) yes
C57 . C58 H581 . 118.6 no
C59 . C58 H581 . 120.6 no
C54 . C59 C58 . 119.8(3) yes
C54 . C59 H591 . 119.7 no
C58 . C59 H591 . 120.6 no
O62 . C63 O61 . 123.4(2) yes
O62 . C63 C64 . 118.1(2) yes
O61 . C63 C64 . 118.5(2) yes
C63 . C64 C65 . 119.8(2) yes
C63 . C64 C69 . 120.9(2) yes
C65 . C64 C69 . 119.3(2) yes
C64 . C65 C66 . 120.2(2) yes
C64 . C65 H651 . 121.5 no
C66 . C65 H651 . 118.3 no
C65 . C66 C67 . 120.9(2) yes
C65 . C66 H661 . 120.7 no
C67 . C66 H661 . 118.4 no
C6 . C67 C66 . 121.0(2) yes
C6 . C67 C68 . 120.6(2) yes
C66 . C67 C68 . 118.4(2) yes
C67 . C68 C69 . 121.0(2) yes
C67 . C68 H681 . 119.0 no
C69 . C68 H681 . 120.0 no
C64 . C69 C68 . 120.2(2) yes
C64 . C69 H691 . 120.3 no
C68 . C69 H691 . 119.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N101 C102 . 1.366(3) yes
N101 C105 . 1.369(3) yes
C102 C103 . 1.448(4) yes
C102 C106 . 1.408(4) yes
C103 C104 . 1.350(4) yes
C103 H1031 . 0.933 no
C104 C105 . 1.443(4) yes
C104 H1041 . 0.957 no
C105 C112 2_665 1.408(3) yes
C106 C111 . 1.403(4) yes
C106 C137 . 1.492(3) yes
N107 C108 . 1.376(3) yes
N107 C111 . 1.368(3) yes
N107 H1071 . 0.851(18) no
C108 C109 . 1.436(3) yes
C108 C112 . 1.398(4) yes
C109 C110 . 1.348(4) yes
C109 H1091 . 0.959 no
C110 C111 . 1.440(3) yes
C110 H1101 . 0.904 no
C112 C147 . 1.493(3) yes
O131 C133 . 1.243(4) yes
O132 C133 . 1.250(4) yes
C133 C134 . 1.500(3) yes
C134 C135 . 1.394(4) yes
C134 C139 . 1.388(4) yes
C135 C136 . 1.388(3) yes
C135 H1351 . 0.947 no
C136 C137 . 1.391(4) yes
C136 H1361 . 0.967 no
C137 C138 . 1.402(4) yes
C138 C139 . 1.381(4) yes
C138 H1381 . 0.935 no
C139 H1391 . 0.944 no
O141 C143 . 1.239(3) yes
O142 C143 . 1.249(3) yes
C143 C144 . 1.528(4) yes
C144 C145 . 1.396(4) yes
C144 C149 . 1.390(4) yes
C145 C146 . 1.419(3) yes
C145 H1451 . 0.926 no
C146 C147 . 1.394(3) yes
C146 H1461 . 0.942 no
C147 C148 . 1.397(3) yes
C148 C149 . 1.390(3) yes
C148 H1481 . 0.964 no
C149 H1491 . 0.978 no
N201 C203 . 1.330(5) yes
N201 H2011 . 0.903(19) no
N201 H2012 . 0.882(19) no
N202 C203 . 1.295(5) yes
N202 H2021 . 0.892(19) no
N202 H2022 . 0.885(19) no
C203 C207 . 1.500(5) yes
N204 C206 . 1.316(5) yes
N204 H2041 . 0.869(19) no
N204 H2042 . 0.868(19) no
N205 C206 . 1.319(5) yes
N205 H2051 . 0.862(19) no
N205 H2052 . 0.873(19) no
C206 C210 . 1.466(5) yes
C207 C208 . 1.395(5) yes
C207 C212 . 1.417(5) yes
C208 C209 . 1.385(5) yes
C208 H2081 . 0.967 no
C209 C210 . 1.396(5) yes
C209 H2091 . 0.920 no
C210 C211 . 1.400(4) yes
C211 C212 . 1.379(5) yes
C211 H2111 . 0.938 no
C212 H2121 . 0.930 no
N221 C223 . 1.306(3) yes
N221 H2212 . 0.875(18) no
N221 H2211 . 0.868(18) no
N222 C223 . 1.316(4) yes
N222 H2221 . 0.883(18) no
N222 H2222 . 0.867(18) no
C223 C227 . 1.486(3) yes
N224 C226 . 1.318(4) yes
N224 H2241 . 0.864(18) no
N224 H2242 . 0.873(18) no
N225 C226 . 1.306(3) yes
N225 H2251 . 0.871(18) no
N225 H2252 . 0.858(18) no
C226 C230 . 1.487(3) yes
C227 C228 . 1.396(4) yes
C227 C232 . 1.388(4) yes
C228 C229 . 1.390(4) yes
C228 H2281 . 0.951 no
C229 C230 . 1.397(4) yes
C229 H2291 . 0.925 no
C230 C231 . 1.388(4) yes
C231 C232 . 1.387(3) yes
C231 H2311 . 0.958 no
C232 H2321 . 0.954 no
N241 C243 . 1.318(3) yes
N241 H2412 . 0.878(18) no
N241 H2411 . 0.869(18) no
N242 C243 . 1.306(3) yes
N242 H2422 . 0.872(18) no
N242 H2421 . 0.872(18) no
C243 C244 . 1.480(3) yes
C244 C245 . 1.387(4) yes
C244 C246 . 1.394(3) yes
C245 C246 2_556 1.386(3) yes
C245 H2451 . 0.945 no
C246 H2461 . 0.955 no
N261 C263 . 1.309(4) yes
N261 H2611 . 0.87(2) no
N261 H2612 . 0.888(19) no
N262 C263 . 1.317(4) yes
N262 H2621 . 0.88(2) no
N262 H2622 . 0.87(2) no
C263 C264 . 1.480(4) yes
C264 C265 . 1.400(4) yes
C264 C266 . 1.401(4) yes
C265 C266 2_575 1.394(3) yes
C265 H2651 . 0.933 no
C266 H2661 . 0.956 no
N1 C2 . 1.369(3) yes
N1 C5 . 1.370(3) yes
C2 C3 . 1.457(3) yes
C2 C24 . 1.410(3) yes
C3 C4 . 1.348(4) yes
C3 H31 . 0.945 no
C4 C5 . 1.454(4) yes
C4 H41 . 0.981 no
C5 C6 . 1.402(4) yes
C6 C8 . 1.405(4) yes
C6 C67 . 1.497(3) yes
N7 C8 . 1.381(3) yes
N7 C11 . 1.377(3) yes
N7 H71 . 0.871(17) no
C8 C9 . 1.431(4) yes
C9 C10 . 1.366(4) yes
C9 H91 . 0.951 no
C10 C11 . 1.429(3) yes
C10 H101 . 0.916 no
C11 C12 . 1.406(3) yes
C12 C14 . 1.401(3) yes
C12 C57 . 1.484(3) yes
N13 C14 . 1.368(3) yes
N13 C17 . 1.369(3) yes
C14 C15 . 1.463(3) yes
C15 C16 . 1.351(4) yes
C15 H151 . 0.958 no
C16 C17 . 1.464(3) yes
C16 H161 . 0.980 no
C17 C18 . 1.404(3) yes
C18 C20 . 1.396(4) yes
C18 C47 . 1.487(3) yes
N19 C20 . 1.372(3) yes
N19 C23 . 1.372(3) yes
N19 H191 . 0.872(18) no
C20 C21 . 1.427(4) yes
C21 C22 . 1.363(4) yes
C21 H211 . 0.952 no
C22 C23 . 1.432(3) yes
C22 H221 . 0.934 no
C23 C24 . 1.397(3) yes
C24 C37 . 1.500(3) yes
O31 C33 . 1.259(4) yes
O32 C33 . 1.252(4) yes
C33 C34 . 1.511(4) yes
C34 C35 . 1.392(4) yes
C34 C39 . 1.384(4) yes
C35 C36 . 1.394(4) yes
C35 H351 . 0.944 no
C36 C37 . 1.399(4) yes
C36 H361 . 0.953 no
C37 C38 . 1.396(4) yes
C38 C39 . 1.390(4) yes
C38 H381 . 0.937 no
C39 H391 . 0.952 no
O41 C43 . 1.252(3) yes
O42 C43 . 1.259(3) yes
C43 C44 . 1.506(3) yes
C44 C45 . 1.389(4) yes
C44 C49 . 1.394(4) yes
C45 C46 . 1.391(3) yes
C45 H451 . 0.932 no
C46 C47 . 1.394(3) yes
C46 H461 . 0.959 no
C47 C48 . 1.398(4) yes
C48 C49 . 1.387(3) yes
C48 H481 . 0.960 no
C49 H491 . 0.952 no
O51 C53 . 1.249(4) yes
O52 C53 . 1.253(4) yes
C53 C54 . 1.488(3) yes
C54 C55 . 1.397(4) yes
C54 C59 . 1.391(4) yes
C55 C56 . 1.394(3) yes
C55 H551 . 0.920 no
C56 C57 . 1.399(3) yes
C56 H561 . 0.967 no
C57 C58 . 1.396(3) yes
C58 C59 . 1.387(4) yes
C58 H581 . 0.969 no
C59 H591 . 0.939 no
O61 C63 . 1.254(3) yes
O62 C63 . 1.261(3) yes
C63 C64 . 1.506(3) yes
C64 C65 . 1.389(4) yes
C64 C69 . 1.397(4) yes
C65 C66 . 1.396(3) yes
C65 H651 . 0.979 no
C66 C67 . 1.394(4) yes
C66 H661 . 0.959 no
C67 C68 . 1.396(4) yes
C68 C69 . 1.389(3) yes
C68 H681 . 0.943 no
C69 H691 . 0.959 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C138 H1381 O61 . 152.65(8) 0.935 2.382 3.241(4) yes
C229 H2291 O132 . 156.23(8) 0.925 2.565 3.431(4) yes
C245 H2451 O42 2_665 148.12(8) 0.945 2.448 3.288(4) yes
C48 H481 O131 2_665 147.16(8) 0.960 2.508 3.355(4) yes
N225 H2251 O62 . 160(3) 0.871 2.047 2.879(4) yes
N7 H71 N1 . 120.5(15) 0.871 2.358 2.899(4) yes
N7 H71 N13 . 121.3(15) 0.871 2.358 2.908(4) yes
N225 H2252 O141 2_666 166(2) 0.858 2.109 2.950(4) yes
N222 H2222 O41 1_446 176(3) 0.867 1.912 2.777(4) yes
N242 H2422 O132 . 162(3) 0.872 2.000 2.843(4) yes
N19 H191 N1 . 120.2(15) 0.872 2.403 2.939(4) yes
N19 H191 N13 . 120.9(15) 0.872 2.360 2.906(4) yes
N224 H2242 O61 . 167(3) 0.873 1.962 2.818(4) yes
N242 H2421 O31 2_666 167(3) 0.872 1.880 2.737(4) yes
N241 H2411 O131 . 169(3) 0.869 1.952 2.810(4) yes
N221 H2211 O42 1_446 174(2) 0.868 1.921 2.786(4) yes
N107 H1071 N101 . 120.6(15) 0.851 2.413 2.939(4) yes
N107 H1071 N101 2_665 121.0(15) 0.851 2.364 2.896(4) yes
N204 H2041 O51 1_556 140(3) 0.869 2.353 3.073(4) yes
N204 H2042 O141 2_666 154(5) 0.868 2.253 3.057(4) yes
N205 H2051 O51 1_556 149(4) 0.862 2.010 2.786(4) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.081 0.419 1.081 2106 625 ' '
2 0.079 0.947 0.689 9 8 ' '
3 0.921 0.053 0.311 8 6 ' '
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-2 3 1 x
