#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105838.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_7105838
loop_
_publ_author_name
'Lena Arnold'
'Hassan Norouzi-Arasi'
'Manfred Wagner'
'Volker Enkelmann'
'Klaus Mullen'
_publ_section_title
;
 A Porphyrin-Related Macrocycle from Carbazole and Pyridine Building
 Blocks: Synthesis and Metal Coordination
;
_journal_name_full               Chem.Commun.
_journal_page_first              970
_journal_paper_doi               10.1039/c0cc03052j
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C68 H88 N4 O4.50'
_chemical_formula_sum            'C68 H88 N4 O4.5'
_chemical_formula_weight         1032.46
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-10-07
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9009(3)
_cell_length_b                   22.2751(9)
_cell_length_c                   29.7836(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     5905.1(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27036
_diffrn_reflns_theta_full        25.059
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         2.930
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       prism
_exptl_crystal_F_000             2076.400
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;

;
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         8509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000601
_refine_ls_structure_factor_coef F
_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:

1.51 1.75 0.779

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2512
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0578
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                8509
_reflns_number_total             11884
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            C0CC03052J.TXT
_cod_data_source_block           arncyc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5905.3(4)
_cod_original_sg_symbol_H-M      'P 2 21 21 '
_cod_original_formula_sum        'C68 H88 N4 O4.50'
_cod_database_code               7105838
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y+1/2,-z+1/2
-x,-y+1/2,z+1/2
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.37124(18) 0.37099(7) 0.65115(4) 0.0447 1.0000 Uani . . . . . .
N3 N -0.06591(17) 0.24015(7) 0.65303(4) 0.0445 1.0000 Uani . . . . . .
C1 C 0.3873(3) 0.40533(9) 0.68782(6) 0.0534 1.0000 Uani . . . . . .
C5 C 0.3939(2) 0.39644(8) 0.61121(5) 0.0458 1.0000 Uani . . . . . .
C6 C 0.3983(2) 0.35740(7) 0.57088(5) 0.0444 1.0000 Uani . . . . . .
C8 C 0.5175(2) 0.33076(9) 0.49914(5) 0.0452 1.0000 Uani . . . . . .
C10 C 0.2967(2) 0.27799(8) 0.52255(5) 0.0438 1.0000 Uani . . . . . .
C11 C 0.2928(2) 0.31171(8) 0.56295(5) 0.0420 1.0000 Uani . . . . . .
C12 C 0.0875(2) 0.25154(7) 0.56383(5) 0.0413 1.0000 Uani . . . . . .
C13 C 0.1651(2) 0.24034(8) 0.52242(5) 0.0448 1.0000 Uani . . . . . .
C15 C -0.0270(2) 0.17008(9) 0.50076(6) 0.0493 1.0000 Uani . . . . . .
C17 C -0.0477(2) 0.22434(8) 0.57313(5) 0.0431 1.0000 Uani . . . . . .
C18 C -0.1414(2) 0.23771(8) 0.61380(5) 0.0439 1.0000 Uani . . . . . .
C22 C -0.1486(2) 0.24814(9) 0.69093(5) 0.0477 1.0000 Uani . . . . . .
C23 C -0.0716(2) 0.24548(9) 0.73507(6) 0.0477 1.0000 Uani . . . . . .
C25 C -0.0673(2) 0.20606(11) 0.81258(6) 0.0554 1.0000 Uani . . . . . .
C27 C 0.1317(2) 0.26908(8) 0.78672(5) 0.0446 1.0000 Uani . . . . . .
C28 C 0.0625(2) 0.27407(8) 0.74400(5) 0.0452 1.0000 Uani . . . . . .
C29 C 0.2693(2) 0.33296(8) 0.74322(5) 0.0446 1.0000 Uani . . . . . .
C30 C 0.2652(2) 0.30649(8) 0.78655(5) 0.0445 1.0000 Uani . . . . . .
C32 C 0.4847(2) 0.36163(9) 0.80872(6) 0.0523 1.0000 Uani . . . . . .
C34 C 0.3793(2) 0.37647(8) 0.73259(5) 0.0493 1.0000 Uani . . . . . .
C35 C 0.6468(2) 0.34445(9) 0.46631(5) 0.0481 1.0000 Uani . . . . . .
C39 C -0.0869(3) 0.12397(10) 0.46690(7) 0.0581 1.0000 Uani . . . . . .
C43 C -0.1412(3) 0.16412(15) 0.84858(6) 0.0812 1.0000 Uani . . . . . .
C47 C 0.6065(3) 0.38102(11) 0.84216(6) 0.0632 1.0000 Uani . . . . . .
C2 C 0.4144(3) 0.46748(9) 0.68590(6) 0.0645 1.0000 Uani . . . . . .
C3 C 0.4342(3) 0.49326(9) 0.64393(6) 0.0619 1.0000 Uani . . . . . .
C4 C 0.4223(3) 0.45881(9) 0.60604(6) 0.0548 1.0000 Uani . . . . . .
C7 C 0.5083(2) 0.36589(8) 0.53781(5) 0.0427 1.0000 Uani . . . . . .
C9 C 0.4098(2) 0.28787(8) 0.49147(5) 0.0444 1.0000 Uani . . . . . .
C14 C 0.1080(2) 0.19902(8) 0.49223(5) 0.0441 1.0000 Uani . . . . . .
C16 C -0.1027(2) 0.18322(8) 0.54093(6) 0.0493 1.0000 Uani . . . . . .
C19 C -0.2939(2) 0.24500(9) 0.61000(6) 0.0488 1.0000 Uani . . . . . .
C20 C -0.3760(2) 0.25683(9) 0.64810(6) 0.0517 1.0000 Uani . . . . . .
C21 C -0.3024(2) 0.25796(9) 0.68930(6) 0.0501 1.0000 Uani . . . . . .
C24 C -0.1320(2) 0.21117(10) 0.76920(6) 0.0508 1.0000 Uani . . . . . .
C26 C 0.0665(2) 0.23433(10) 0.81989(6) 0.0527 1.0000 Uani . . . . . .
C31 C 0.3726(2) 0.32116(9) 0.81877(5) 0.0506 1.0000 Uani . . . . . .
C33 C 0.4824(2) 0.38918(9) 0.76512(5) 0.0520 1.0000 Uani . . . . . .
N2 N 0.16638(17) 0.29502(7) 0.58720(4) 0.0441 1.0000 Uani . . . . . .
N4 N 0.15180(18) 0.31133(7) 0.71742(5) 0.0459 1.0000 Uani . . . . . .
H21 H 0.4199 0.4910 0.7124 0.0873 1.0000 Uiso R . . . . .
H31 H 0.4565 0.5349 0.6416 0.0916 1.0000 Uiso R . . . . .
H41 H 0.4323 0.4761 0.5770 0.0824 1.0000 Uiso R . . . . .
H71 H 0.5805 0.3967 0.5424 0.0603 1.0000 Uiso R . . . . .
H91 H 0.4134 0.2639 0.4651 0.0578 1.0000 Uiso R . . . . .
H141 H 0.1618 0.1904 0.4654 0.0635 1.0000 Uiso R . . . . .
H161 H -0.1945 0.1630 0.5469 0.0696 1.0000 Uiso R . . . . .
H191 H -0.3402 0.2428 0.5813 0.0671 1.0000 Uiso R . . . . .
H201 H -0.4810 0.2641 0.6462 0.0747 1.0000 Uiso R . . . . .
H211 H -0.3565 0.2650 0.7163 0.0739 1.0000 Uiso R . . . . .
H241 H -0.2230 0.1905 0.7631 0.0761 1.0000 Uiso R . . . . .
H261 H 0.1131 0.2314 0.8485 0.0708 1.0000 Uiso R . . . . .
H311 H 0.3692 0.3028 0.8475 0.0681 1.0000 Uiso R . . . . .
H331 H 0.5581 0.4178 0.7581 0.0775 1.0000 Uiso R . . . . .
H1 H 0.1382 0.3114 0.6173 0.0594 1.0000 Uiso R . . . . .
H2 H 0.1341 0.3209 0.6850 0.0554 1.0000 Uiso R . . . . .
C36 C 0.7987(2) 0.33417(12) 0.48852(7) 0.0612 1.0000 Uani . . . . . .
H361 H 0.8772 0.3425 0.4679 0.0879 1.0000 Uiso R . . . . .
H362 H 0.8070 0.3602 0.5137 0.0879 1.0000 Uiso R . . . . .
H363 H 0.8061 0.2937 0.4983 0.0879 1.0000 Uiso R . . . . .
C37 C 0.6408(3) 0.30469(10) 0.42454(7) 0.0610 1.0000 Uani . . . . . .
H371 H 0.7226 0.3136 0.4052 0.0855 1.0000 Uiso R . . . . .
H372 H 0.6452 0.2637 0.4331 0.0855 1.0000 Uiso R . . . . .
H373 H 0.5489 0.3122 0.4093 0.0855 1.0000 Uiso R . . . . .
C38 C 0.6360(3) 0.41088(10) 0.45047(7) 0.0619 1.0000 Uani . . . . . .
H381 H 0.7154 0.4204 0.4304 0.0945 1.0000 Uiso R . . . . .
H382 H 0.6399 0.4370 0.4756 0.0945 1.0000 Uiso R . . . . .
H383 H 0.5424 0.4156 0.4355 0.0945 1.0000 Uiso R . . . . .
C40 C 0.0290(4) 0.07336(14) 0.45958(14) 0.1054 1.0000 Uani . . . . . .
H401 H 0.0433 0.0505 0.4862 0.1468 1.0000 Uiso R . . . . .
H402 H 0.1213 0.0916 0.4512 0.1468 1.0000 Uiso R . . . . .
H403 H -0.0043 0.0477 0.4361 0.1468 1.0000 Uiso R . . . . .
C41 C -0.0981(5) 0.15431(15) 0.41947(8) 0.1032 1.0000 Uani . . . . . .
H411 H -0.0025 0.1715 0.4134 0.1529 1.0000 Uiso R . . . . .
H412 H -0.1726 0.1848 0.4188 0.1529 1.0000 Uiso R . . . . .
H413 H -0.1203 0.1249 0.3974 0.1529 1.0000 Uiso R . . . . .
C42 C -0.2271(6) 0.0968(2) 0.47985(15) 0.1643 1.0000 Uani . . . . . .
H421 H -0.2145 0.0800 0.5089 0.1788 1.0000 Uiso R . . . . .
H422 H -0.3050 0.1260 0.4806 0.1788 1.0000 Uiso R . . . . .
H423 H -0.2527 0.0660 0.4592 0.1788 1.0000 Uiso R . . . . .
C44 C -0.0646(7) 0.10469(19) 0.84787(19) 0.1874 1.0000 Uani . . . . . .
H441 H -0.1087 0.0799 0.8703 0.2950 1.0000 Uiso R . . . . .
H442 H 0.0393 0.1097 0.8541 0.2950 1.0000 Uiso R . . . . .
H443 H -0.0765 0.0864 0.8193 0.2950 1.0000 Uiso R . . . . .
C45 C -0.1272(5) 0.1969(2) 0.89523(9) 0.1249 1.0000 Uani . . . . . .
H451 H -0.1700 0.1719 0.9177 0.1324 1.0000 Uiso R . . . . .
H452 H -0.0255 0.2052 0.9026 0.1324 1.0000 Uiso R . . . . .
H453 H -0.1819 0.2335 0.8936 0.1324 1.0000 Uiso R . . . . .
C46 C -0.3096(4) 0.1586(2) 0.84156(10) 0.1064 1.0000 Uani . . . . . .
H461 H -0.3513 0.1332 0.8640 0.1538 1.0000 Uiso R . . . . .
H462 H -0.3526 0.1975 0.8439 0.1538 1.0000 Uiso R . . . . .
H463 H -0.3306 0.1424 0.8127 0.1538 1.0000 Uiso R . . . . .
C48 C 0.7604(3) 0.36772(17) 0.82305(9) 0.0905 1.0000 Uani . . . . . .
H481 H 0.8344 0.3802 0.8440 0.1210 1.0000 Uiso R . . . . .
H482 H 0.7699 0.3258 0.8178 0.1210 1.0000 Uiso R . . . . .
H483 H 0.7739 0.3888 0.7956 0.1210 1.0000 Uiso R . . . . .
C49 C 0.5905(4) 0.34741(14) 0.88684(7) 0.0817 1.0000 Uani . . . . . .
H491 H 0.6672 0.3608 0.9066 0.1103 1.0000 Uiso R . . . . .
H492 H 0.4950 0.3558 0.8996 0.1103 1.0000 Uiso R . . . . .
H493 H 0.6002 0.3054 0.8822 0.1103 1.0000 Uiso R . . . . .
C50 C 0.5945(5) 0.45037(14) 0.85089(9) 0.1054 1.0000 Uani . . . . . .
H501 H 0.6704 0.4618 0.8716 0.1365 1.0000 Uiso R . . . . .
H502 H 0.4985 0.4589 0.8633 0.1365 1.0000 Uiso R . . . . .
H503 H 0.6068 0.4722 0.8237 0.1365 1.0000 Uiso R . . . . .
O51 O 0.0049(3) 0.38726(11) 0.65016(7) 0.1042 1.0000 Uani . . . . . .
C51 C -0.0687(9) 0.4053(2) 0.61462(15) 0.1683 1.0000 Uani . . . . . .
H511 H -0.1370 0.3734 0.6090 0.1837 1.0000 Uiso R . . . . .
H512 H -0.0030 0.4097 0.5897 0.1837 1.0000 Uiso R . . . . .
C52 C -0.1589(9) 0.4547(3) 0.6212(2) 0.1913 1.0000 Uani . . . . . .
H521 H -0.1051 0.4892 0.6115 0.2562 1.0000 Uiso R . . . . .
H522 H -0.2537 0.4534 0.6065 0.2562 1.0000 Uiso R . . . . .
C53 C -0.1747(11) 0.4512(4) 0.6710(3) 0.2193 1.0000 Uani . . . . . .
H531 H -0.1978 0.4894 0.6833 0.2826 1.0000 Uiso R . . . . .
H532 H -0.2511 0.4234 0.6790 0.2826 1.0000 Uiso R . . . . .
C54 C -0.0517(13) 0.4229(4) 0.68593(19) 0.2460 1.0000 Uani . . . . . .
H541 H -0.0596 0.4030 0.7140 0.2313 1.0000 Uiso R . . . . .
H542 H 0.0196 0.4545 0.6882 0.2313 1.0000 Uiso R . . . . .
O61 O 0.3161(2) 0.5000 0.5000 0.0601 1.0000 Uani S T . . . .
C61 C 0.2224(3) 0.45320(12) 0.48352(8) 0.0713 1.0000 Uani . . . . . .
H611 H 0.2036 0.4173 0.4998 0.0992 1.0000 Uiso R . . . . .
H612 H 0.2036 0.4465 0.4525 0.0992 1.0000 Uiso R . . . . .
C62 C 0.0703(9) 0.4613(3) 0.5033(3) 0.0873 0.5000 Uani . . . . . .
H621 H 0.0541 0.4316 0.5257 0.1008 0.5000 Uiso R . . . . .
H622 H -0.0057 0.4583 0.4811 0.1008 0.5000 Uiso R . . . . .
C63 C 0.0690(10) 0.4797(4) 0.4770(4) 0.1072 0.5000 Uani . . . . . .
H631 H -0.0064 0.4556 0.4906 0.1008 0.5000 Uiso R . . . . .
H632 H 0.0502 0.4826 0.4457 0.1008 0.5000 Uiso R . . . . .
O81 O 0.1919(8) 0.5094(3) 0.1362(2) 0.1630 0.7000 Uani . . . . . .
O82 O 0.037(2) 0.4978(10) 0.1501(8) 0.2050 0.3000 Uani . . . . . .
C81 C 0.1513(11) 0.4451(4) 0.1330(3) 0.2051 1.0000 Uani . . . . . .
H811 H 0.2514 0.4452 0.1219 0.2202 1.0000 Uiso R . . . . .
H812 H 0.1049 0.4272 0.1087 0.2202 1.0000 Uiso R . . . . .
C82 C 0.1771(10) 0.4161(4) 0.1752(3) 0.1862 1.0000 Uani . . . . . .
H821 H 0.0780 0.4013 0.1794 0.2259 1.0000 Uiso R . . . . .
H822 H 0.2233 0.3808 0.1760 0.2259 1.0000 Uiso R . . . . .
C83 C 0.1961(9) 0.4659(3) 0.2099(3) 0.1718 1.0000 Uani . . . . . .
H831 H 0.3003 0.4671 0.2167 0.2162 1.0000 Uiso R . . . . .
H832 H 0.1380 0.4572 0.2386 0.2162 1.0000 Uiso R . . . . .
C84 C 0.1324(9) 0.5185(3) 0.1818(3) 0.1620 1.0000 Uani . . . . . .
H841 H 0.2085 0.5484 0.1825 0.1634 1.0000 Uiso R . . . . .
H842 H 0.0514 0.5372 0.1960 0.1634 1.0000 Uiso R . . . . .
O91 O 0.2986(5) 0.0450(2) 0.55111(14) 0.1673 1.0000 Uani . . . . . .
C91 C 0.4307(8) 0.0624(4) 0.5352(3) 0.1908 1.0000 Uani . . . . . .
H911 H 0.4994 0.0299 0.5328 0.2480 1.0000 Uiso R . . . . .
H912 H 0.4107 0.0834 0.5103 0.2480 1.0000 Uiso R . . . . .
C92 C 0.4810(10) 0.1253(4) 0.5503(3) 0.1969 1.0000 Uani . . . . . .
H921 H 0.5446 0.1066 0.5718 0.2490 1.0000 Uiso R . . . . .
H922 H 0.5415 0.1442 0.5609 0.2490 1.0000 Uiso R . . . . .
C93 C 0.3973(7) 0.1326(3) 0.5879(2) 0.1633 1.0000 Uani . . . . . .
H931 H 0.4120 0.1364 0.6194 0.2122 1.0000 Uiso R . . . . .
H932 H 0.3518 0.1675 0.5789 0.2122 1.0000 Uiso R . . . . .
C94 C 0.2577(7) 0.0908(3) 0.58513(19) 0.1604 1.0000 Uani . . . . . .
H941 H 0.2315 0.0709 0.6123 0.2110 1.0000 Uiso R . . . . .
H942 H 0.1760 0.1124 0.5731 0.2110 1.0000 Uiso R . . . . .
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 0.0033 0.0016 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'
O 0.0106 0.0060 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'
N 0.0061 0.0033 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . N1 . C5 . 117.90(15) yes
C18 . N3 . C22 . 117.08(15) yes
N1 . C1 . C34 . 118.69(16) yes
N1 . C1 . C2 . 123.15(16) yes
C34 . C1 . C2 . 118.15(15) yes
N1 . C5 . C6 . 118.50(15) yes
N1 . C5 . C4 . 122.65(15) yes
C6 . C5 . C4 . 118.75(14) yes
C5 . C6 . C11 . 122.90(16) yes
C5 . C6 . C7 . 120.57(16) yes
C11 . C6 . C7 . 116.51(15) yes
C35 . C8 . C7 . 117.20(16) yes
C35 . C8 . C9 . 123.64(15) yes
C7 . C8 . C9 . 119.12(16) yes
C11 . C10 . C13 . 106.89(14) yes
C11 . C10 . C9 . 120.02(15) yes
C13 . C10 . C9 . 132.98(14) yes
C10 . C11 . C6 . 120.66(15) yes
C10 . C11 . N2 . 108.62(14) yes
C6 . C11 . N2 . 130.43(15) yes
C13 . C12 . C17 . 121.15(15) yes
C13 . C12 . N2 . 108.05(14) yes
C17 . C12 . N2 . 130.60(15) yes
C10 . C13 . C12 . 106.72(14) yes
C10 . C13 . C14 . 133.42(16) yes
C12 . C13 . C14 . 119.86(17) yes
C39 . C15 . C14 . 119.43(16) yes
C39 . C15 . C16 . 122.20(18) yes
C14 . C15 . C16 . 118.36(16) yes
C12 . C17 . C18 . 124.15(15) yes
C12 . C17 . C16 . 116.88(16) yes
C18 . C17 . C16 . 118.91(16) yes
C17 . C18 . N3 . 115.50(16) yes
C17 . C18 . C19 . 120.45(15) yes
N3 . C18 . C19 . 124.02(15) yes
N3 . C22 . C23 . 118.73(16) yes
N3 . C22 . C21 . 121.72(16) yes
C23 . C22 . C21 . 119.55(15) yes
C22 . C23 . C28 . 123.53(16) yes
C22 . C23 . C24 . 119.65(17) yes
C28 . C23 . C24 . 116.77(16) yes
C43 . C25 . C24 . 120.06(19) yes
C43 . C25 . C26 . 122.15(17) yes
C24 . C25 . C26 . 117.52(17) yes
C28 . C27 . C30 . 107.93(14) yes
C28 . C27 . C26 . 120.13(17) yes
C30 . C27 . C26 . 131.90(15) yes
C27 . C28 . C23 . 120.89(16) yes
C27 . C28 . N4 . 107.92(15) yes
C23 . C28 . N4 . 131.18(15) yes
C30 . C29 . C34 . 120.39(15) yes
C30 . C29 . N4 . 109.95(15) yes
C34 . C29 . N4 . 129.61(15) yes
C27 . C30 . C29 . 105.21(14) yes
C27 . C30 . C31 . 133.94(15) yes
C29 . C30 . C31 . 120.77(16) yes
C47 . C32 . C31 . 123.72(16) yes
C47 . C32 . C33 . 118.47(17) yes
C31 . C32 . C33 . 117.74(16) yes
C1 . C34 . C29 . 122.17(16) yes
C1 . C34 . C33 . 121.08(18) yes
C29 . C34 . C33 . 116.70(15) yes
C8 . C35 . C36 . 110.96(14) yes
C8 . C35 . C37 . 112.09(16) yes
C36 . C35 . C37 . 107.31(17) yes
C8 . C35 . C38 . 109.56(16) yes
C36 . C35 . C38 . 109.23(18) yes
C37 . C35 . C38 . 107.59(16) yes
C15 . C39 . C40 . 110.45(19) yes
C15 . C39 . C41 . 108.98(18) yes
C40 . C39 . C41 . 103.3(2) yes
C15 . C39 . C42 . 113.94(19) yes
C40 . C39 . C42 . 108.1(3) yes
C41 . C39 . C42 . 111.5(3) yes
C25 . C43 . C44 . 109.2(2) yes
C25 . C43 . C45 . 107.1(2) yes
C44 . C43 . C45 . 112.9(4) yes
C25 . C43 . C46 . 111.6(2) yes
C44 . C43 . C46 . 112.2(4) yes
C45 . C43 . C46 . 103.7(3) yes
C32 . C47 . C48 . 109.90(18) yes
C32 . C47 . C49 . 111.11(18) yes
C48 . C47 . C49 . 108.4(2) yes
C32 . C47 . C50 . 109.6(2) yes
C48 . C47 . C50 . 108.5(3) yes
C49 . C47 . C50 . 109.3(2) yes
C1 . C2 . C3 . 117.78(17) yes
C1 . C2 . H21 . 121.3 no
C3 . C2 . H21 . 121.0 no
C2 . C3 . C4 . 120.07(18) yes
C2 . C3 . H31 . 119.8 no
C4 . C3 . H31 . 120.1 no
C5 . C4 . C3 . 118.22(16) yes
C5 . C4 . H41 . 120.7 no
C3 . C4 . H41 . 121.0 no
C6 . C7 . C8 . 123.08(16) yes
C6 . C7 . H71 . 118.0 no
C8 . C7 . H71 . 118.9 no
C10 . C9 . C8 . 120.47(14) yes
C10 . C9 . H91 . 119.2 no
C8 . C9 . H91 . 120.3 no
C15 . C14 . C13 . 120.53(15) yes
C15 . C14 . H141 . 119.7 no
C13 . C14 . H141 . 119.7 no
C17 . C16 . C15 . 123.14(18) yes
C17 . C16 . H161 . 118.6 no
C15 . C16 . H161 . 118.2 no
C18 . C19 . C20 . 118.70(16) yes
C18 . C19 . H191 . 119.8 no
C20 . C19 . H191 . 121.5 no
C19 . C20 . C21 . 118.77(17) yes
C19 . C20 . H201 . 120.4 no
C21 . C20 . H201 . 120.8 no
C20 . C21 . C22 . 119.52(16) yes
C20 . C21 . H211 . 120.7 no
C22 . C21 . H211 . 119.8 no
C25 . C24 . C23 . 123.86(18) yes
C25 . C24 . H241 . 118.7 no
C23 . C24 . H241 . 117.4 no
C27 . C26 . C25 . 120.73(16) yes
C27 . C26 . H261 . 119.7 no
C25 . C26 . H261 . 119.5 no
C30 . C31 . C32 . 120.06(15) yes
C30 . C31 . H311 . 119.9 no
C32 . C31 . H311 . 120.1 no
C32 . C33 . C34 . 124.25(18) yes
C32 . C33 . H331 . 118.4 no
C34 . C33 . H331 . 117.4 no
C11 . N2 . C12 . 109.69(13) yes
C11 . N2 . H1 . 124.9 no
C12 . N2 . H1 . 125.4 no
C28 . N4 . C29 . 108.81(13) yes
C28 . N4 . H2 . 125.7 no
C29 . N4 . H2 . 125.5 no
C35 . C36 . H361 . 110.0 no
C35 . C36 . H362 . 108.6 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.7 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 110.2 no
C35 . C37 . H372 . 109.7 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 108.5 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C35 . C38 . H381 . 110.9 no
C35 . C38 . H382 . 110.0 no
H381 . C38 . H382 . 109.5 no
C35 . C38 . H383 . 107.5 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C39 . C40 . H401 . 111.2 no
C39 . C40 . H402 . 107.6 no
H401 . C40 . H402 . 109.5 no
C39 . C40 . H403 . 109.5 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C39 . C41 . H411 . 106.7 no
C39 . C41 . H412 . 111.8 no
H411 . C41 . H412 . 109.5 no
C39 . C41 . H413 . 109.8 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C39 . C42 . H421 . 107.9 no
C39 . C42 . H422 . 110.7 no
H421 . C42 . H422 . 109.5 no
C39 . C42 . H423 . 109.8 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
C43 . C44 . H441 . 108.5 no
C43 . C44 . H442 . 109.8 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 110.1 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C43 . C45 . H451 . 108.4 no
C43 . C45 . H452 . 111.7 no
H451 . C45 . H452 . 109.5 no
C43 . C45 . H453 . 108.2 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C43 . C46 . H461 . 109.7 no
C43 . C46 . H462 . 108.2 no
H461 . C46 . H462 . 109.5 no
C43 . C46 . H463 . 110.4 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C47 . C48 . H481 . 108.8 no
C47 . C48 . H482 . 109.6 no
H481 . C48 . H482 . 109.5 no
C47 . C48 . H483 . 110.0 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
C47 . C49 . H491 . 108.6 no
C47 . C49 . H492 . 109.5 no
H491 . C49 . H492 . 109.5 no
C47 . C49 . H493 . 110.3 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C47 . C50 . H501 . 108.8 no
C47 . C50 . H502 . 108.8 no
H501 . C50 . H502 . 109.5 no
C47 . C50 . H503 . 110.8 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
C51 . O51 . C54 . 104.9(3) yes
O51 . C51 . H511 . 103.5 no
O51 . C51 . H512 . 110.8 no
H511 . C51 . H512 . 109.5 no
O51 . C51 . C52 . 115.0(4) yes
H511 . C51 . C52 . 104.5 no
H512 . C51 . C52 . 112.8 no
C51 . C52 . H521 . 108.0 no
C51 . C52 . H522 . 115.4 no
H521 . C52 . H522 . 109.5 no
C51 . C52 . C53 . 98.8(4) yes
H521 . C52 . C53 . 113.0 no
H522 . C52 . C53 . 111.8 no
C52 . C53 . H531 . 110.8 no
C52 . C53 . H532 . 110.6 no
H531 . C53 . H532 . 109.5 no
C52 . C53 . C54 . 106.1(5) yes
H531 . C53 . C54 . 118.2 no
H532 . C53 . C54 . 101.3 no
O51 . C54 . C53 . 107.7(5) yes
O51 . C54 . H541 . 115.2 no
C53 . C54 . H541 . 116.8 no
O51 . C54 . H542 . 103.3 no
C53 . C54 . H542 . 102.8 no
H541 . C54 . H542 . 109.5 no
C61 2_566 O61 . C61 . 108.2(3) yes
O61 . C61 . H611 . 123.0 no
O61 . C61 . H612 . 123.6 no
H611 . C61 . H612 . 109.5 no
O61 . C61 . C62 . 107.9(3) yes
H611 . C61 . C62 . 74.9 no
H612 . C61 . C62 . 104.1 no
O61 . C61 . C63 . 106.8(3) yes
H611 . C61 . C63 . 103.7 no
H612 . C61 . C63 . 77.0 no
C62 . C61 . C63 . 34.5(4) yes
C61 . C62 . C63 2_566 106.2(6) yes
C61 . C62 . C62 2_566 94.3(4) yes
C63 2_566 C62 . C62 2_566 30.6(5) yes
C61 . C62 . H621 . 109.4 no
C63 2_566 C62 . H621 . 110.4 no
C62 2_566 C62 . H621 . 140.6 no
C61 . C62 . H622 . 111.3 no
C63 2_566 C62 . H622 . 110.0 no
C62 2_566 C62 . H622 . 89.4 no
H621 . C62 . H622 . 109.5 no
C61 . C62 . C63 . 73.5(9) yes
C63 2_566 C62 . C63 . 86.4(11) yes
C62 2_566 C62 . C63 . 55.8(7) yes
H621 . C62 . C63 . 160.4 no
H622 . C62 . C63 . 53.4 no
C61 . C62 . H631 . 125.2 no
C63 2_566 C62 . H631 . 109.5 no
C62 2_566 C62 . H631 . 96.0 no
H621 . C62 . H631 . 95.4 no
H622 . C62 . H631 . 16.2 no
C63 . C62 . H631 . 68.8 no
C62 . H622 . C63 . 59.3 no
C61 . C63 . C62 2_566 107.4(6) yes
C61 . C63 . C63 2_566 96.2(6) yes
C62 2_566 C63 . C63 2_566 32.6(4) yes
C61 . C63 . H622 . 119.1 no
C62 2_566 C63 . H622 . 118.2 no
C63 2_566 C63 . H622 . 101.2 no
C61 . C63 . C62 . 72.0(9) yes
C62 2_566 C63 . C62 . 93.6(10) yes
C63 2_566 C63 . C62 . 61.0(10) yes
H622 . C63 . C62 . 67.3 no
C61 . C63 . H631 . 111.4 no
C62 2_566 C63 . H631 . 110.3 no
C63 2_566 C63 . H631 . 87.4 no
H622 . C63 . H631 . 17.1 no
C62 . C63 . H631 . 50.9 no
C61 . C63 . H632 . 108.3 no
C62 2_566 C63 . H632 . 109.9 no
C63 2_566 C63 . H632 . 141.5 no
H622 . C63 . H632 . 92.4 no
C62 . C63 . H632 . 154.7 no
H631 . C63 . H632 . 109.5 no
C63 . H631 . C62 . 60.3 no
O82 . O81 . C81 . 67.5(10) yes
O82 . O81 . C84 . 54.8(10) yes
C81 . O81 . C84 . 96.0(7) yes
O81 . O82 . C81 . 56.7(8) yes
O81 . O82 . C84 . 62.9(11) yes
C81 . O82 . C84 . 94.1(13) yes
O81 . C81 . O82 . 55.8(8) yes
O81 . C81 . H811 . 78.0 no
O82 . C81 . H811 . 133.8 no
O81 . C81 . H812 . 125.3 no
O82 . C81 . H812 . 106.1 no
H811 . C81 . H812 . 98.6 no
O81 . C81 . C82 . 109.9(7) yes
O82 . C81 . C82 . 98.6(10) yes
H811 . C81 . C82 . 98.8 no
H812 . C81 . C82 . 124.3 no
C81 . C82 . H821 . 97.1 no
C81 . C82 . H822 . 119.8 no
H821 . C82 . H822 . 96.9 no
C81 . C82 . C83 . 106.5(7) yes
H821 . C82 . C83 . 105.4 no
H822 . C82 . C83 . 125.2 no
C82 . C83 . H831 . 105.9 no
C82 . C83 . H832 . 112.0 no
H831 . C83 . H832 . 108.7 no
C82 . C83 . C84 . 98.3(6) yes
H831 . C83 . C84 . 116.9 no
H832 . C83 . C84 . 114.3 no
C83 . C84 . O81 . 105.2(6) yes
C83 . C84 . O82 . 110.4(11) yes
O81 . C84 . O82 . 62.3(10) yes
C83 . C84 . H841 . 105.0 no
O81 . C84 . H841 . 81.9 no
O82 . C84 . H841 . 134.6 no
C83 . C84 . H842 . 112.1 no
O81 . C84 . H842 . 139.1 no
O82 . C84 . H842 . 89.0 no
H841 . C84 . H842 . 103.2 no
C91 . O91 . C94 . 105.1(6) yes
O91 . C91 . H911 . 111.9 no
O91 . C91 . H912 . 105.9 no
H911 . C91 . H912 . 117.7 no
O91 . C91 . C92 . 114.8(6) yes
H911 . C91 . C92 . 121.9 no
H912 . C91 . C92 . 79.9 no
C91 . C92 . H921 . 88.4 no
C91 . C92 . H922 . 147.1 no
H921 . C92 . H922 . 62.3 no
C91 . C92 . C93 . 101.0(6) yes
H921 . C92 . C93 . 79.8 no
H922 . C92 . C93 . 88.8 no
C92 . C93 . H931 . 138.6 no
C92 . C93 . H932 . 95.9 no
H931 . C93 . H932 . 105.9 no
C92 . C93 . C94 . 108.9(7) yes
H931 . C93 . C94 . 102.4 no
H932 . C93 . C94 . 98.0 no
C93 . C94 . O91 . 104.6(4) yes
C93 . C94 . H941 . 115.4 no
O91 . C94 . H941 . 108.7 no
C93 . C94 . H942 . 109.3 no
O91 . C94 . H942 . 106.4 no
H941 . C94 . H942 . 111.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C1 . 1.341(2) yes
N1 . C5 . 1.333(2) yes
N3 . C18 . 1.349(2) yes
N3 . C22 . 1.359(2) yes
C1 . C34 . 1.482(2) yes
C1 . C2 . 1.406(3) yes
C5 . C6 . 1.483(2) yes
C5 . C4 . 1.420(3) yes
C6 . C11 . 1.405(2) yes
C6 . C7 . 1.401(3) yes
C8 . C35 . 1.540(2) yes
C8 . C7 . 1.395(2) yes
C8 . C9 . 1.373(3) yes
C10 . C11 . 1.419(2) yes
C10 . C13 . 1.441(3) yes
C10 . C9 . 1.385(2) yes
C11 . N2 . 1.388(2) yes
C12 . C13 . 1.435(2) yes
C12 . C17 . 1.375(3) yes
C12 . N2 . 1.384(2) yes
C13 . C14 . 1.383(2) yes
C15 . C39 . 1.535(3) yes
C15 . C14 . 1.387(3) yes
C15 . C16 . 1.404(3) yes
C17 . C18 . 1.501(2) yes
C17 . C16 . 1.414(2) yes
C18 . C19 . 1.372(3) yes
C22 . C23 . 1.484(2) yes
C22 . C21 . 1.387(3) yes
C23 . C28 . 1.378(3) yes
C23 . C24 . 1.381(3) yes
C25 . C43 . 1.567(3) yes
C25 . C24 . 1.419(3) yes
C25 . C26 . 1.365(3) yes
C27 . C28 . 1.418(2) yes
C27 . C30 . 1.451(3) yes
C27 . C26 . 1.383(2) yes
C28 . N4 . 1.396(2) yes
C29 . C30 . 1.419(2) yes
C29 . C34 . 1.414(3) yes
C29 . N4 . 1.384(2) yes
C30 . C31 . 1.393(2) yes
C32 . C47 . 1.534(3) yes
C32 . C31 . 1.378(3) yes
C32 . C33 . 1.436(2) yes
C34 . C33 . 1.365(3) yes
C35 . C36 . 1.523(3) yes
C35 . C37 . 1.528(2) yes
C35 . C38 . 1.556(3) yes
C39 . C40 . 1.544(4) yes
C39 . C41 . 1.569(4) yes
C39 . C42 . 1.439(5) yes
C43 . C44 . 1.489(5) yes
C43 . C45 . 1.575(4) yes
C43 . C46 . 1.519(5) yes
C47 . C48 . 1.512(4) yes
C47 . C49 . 1.534(3) yes
C47 . C50 . 1.570(4) yes
C2 . C3 . 1.387(3) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.369(3) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
C7 . H71 . 0.950 no
C9 . H91 . 0.950 no
C14 . H141 . 0.950 no
C16 . H161 . 0.950 no
C19 . C20 . 1.375(3) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.391(3) yes
C20 . H201 . 0.950 no
C21 . H211 . 0.950 no
C24 . H241 . 0.950 no
C26 . H261 . 0.950 no
C31 . H311 . 0.950 no
C33 . H331 . 0.950 no
N2 . H1 . 1.000 no
N4 . H2 . 1.000 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H423 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C48 . H483 . 0.950 no
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C50 . H503 . 0.950 no
O51 . C51 . 1.308(4) yes
O51 . C54 . 1.421(6) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . C52 . 1.376(7) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . C53 . 1.493(9) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C53 . C54 . 1.338(10) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
O61 . C61 2_566 1.422(3) yes
O61 . C61 . 1.422(3) yes
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C61 . C62 . 1.488(8) yes
C61 . C63 . 1.501(10) yes
C62 . C63 2_566 1.438(8) yes
C62 . C62 2_566 1.735(14) yes
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C62 . C63 . 0.886(11) yes
C62 . H631 . 0.791 no
H622 . C63 . 0.827 no
C63 . C63 2_566 1.642(18) yes
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
O81 . O82 . 1.47(2) yes
O81 . C81 . 1.480(11) yes
O81 . C84 . 1.474(9) yes
O82 . C81 . 1.64(2) yes
O82 . C84 . 1.35(2) yes
C81 . H811 . 0.950 no
C81 . H812 . 0.924 no
C81 . C82 . 1.434(10) yes
C82 . H821 . 0.950 no
C82 . H822 . 0.887 no
C82 . C83 . 1.525(10) yes
C83 . H831 . 0.950 no
C83 . H832 . 1.018 no
C83 . C84 . 1.547(9) yes
C84 . H841 . 0.950 no
C84 . H842 . 0.934 no
O91 . C91 . 1.326(8) yes
O91 . C94 . 1.483(7) yes
C91 . H911 . 0.950 no
C91 . H912 . 0.896 no
C91 . C92 . 1.538(12) yes
C92 . H921 . 0.950 no
C92 . H922 . 0.753 no
C92 . C93 . 1.355(7) yes
C93 . H931 . 0.950 no
C93 . H932 . 0.918 no
C93 . C94 . 1.556(9) yes
C94 . H941 . 0.950 no
C94 . H942 . 0.943 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
N4 . H2 . O51 . 134 1.00 2.14 2.930(2) 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 0.322 0.884 0.233 101 19 ' '
2 0.322 0.116 0.767 101 19 ' '
3 0.678 0.384 0.267 101 19 ' '
4 0.678 0.616 0.733 101 19 ' '
