##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It has been peer reviewed under the auspices  #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#           Copyright International Union of Crystallography                 #
#                                                                            #
##############################################################################

data_global
_journal_data_validation_number     ?
_journal_date_recd_electronic     2004-07-09
_journal_date_accepted     2004-11-26
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2005
_journal_volume     61
_journal_issue      1
_journal_page_first     80
_journal_page_last     88
_journal_paper_category     FA
_publ_contact_author_name     'Pr Jacques Lefebvre'
_publ_contact_author_address
;  LDSMM, UMR 8024
   UFR de Physique
   Universite de Lille I
   59655 Villeneuve d Ascq Cedex
   France
;
_publ_contact_author_email     'jacques.lefebvre@univ-lille1.fr'
_publ_contact_author_fax     '++ 33 3 20 43 68 57'
_publ_contact_author_phone     '++ 33 3 20 43 47 74'
_publ_section_title
;  Structure determination of the forms I and II of phenobarbital from powder
   X-ray diffraction.
;
_publ_section_title_footnote
;
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    PLATTEAU Cyril,
;   LDSMM, UMR 8024, UFR de Physique
    Universite de Lille I
    59655 Villeneuve d Ascq Cedex
    France
     LEFEBVRE Jacques,
     LDSMM, UMR 8024, UFR de Physique
     Universite de Lille I
     59655 Villeneuve d Ascq Cedex
     France
;
;   HEMON Stephanie,
    LDSMM, UMR 8024, UFR de Physique
    Universite de Lille I
    59655 Villeneuve d Ascq Cedex
    France
;
;   BAEHTZ Carsten,
    Materials Science,
    Darmstadt University of Technology,
    Petersenstr.23, 64287 Darmstadt
    Germany
;
;   DANEDE Florence,
    LDSMM, UMR 8024, UFR de Physique
    Universite de Lille I
    59655 Villeneuve d Ascq Cedex
    France
    PREVOST Dominique,
    LDSMM, UMR 8024, UFR de Physique
    Universite de Lille I
    59655 Villeneuve d Ascq Cedex
    France
;
_publ_section_synopsis
;  The crystal structure of the forms I and II of phenobarbital is solved at
room temperature from powder X-ray patterns. The Monte-Carlo simulated
annealing method is used to find a starting structural model. The final
structures are obtained by Rietveld refinements with geometric soft restraints
on bond lengths and bond angles.
;
data_Phenobarbital_Form_I
_chemical_name_systematic
; 5-ethyl-5-phenylbarbituric acid
;
_chemical_name_common     phenobarbital
_chemical_formula_moiety     'C12 H12 N2 O3'
_chemical_formula_sum     'C144 H144 N24 O36'
_chemical_formula_structural     '(C3 H2 N2 O3) (C6 H5) (C2 H5)'
_chemical_formula_analytical     ?
_chemical_formula_iupac     ?
_chemical_formula_weight     2786.83
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/N'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x+1/2,y+1/2,-z+1/2'
    '-x,-y,-z'
    'x+1/2,-y+1/2,z+1/2'
_cell_length_a     10.6907(2)
_cell_length_b     47.1248(11)
_cell_length_c     6.80017(15)
_cell_angle_alpha     90
_cell_angle_beta     94.1849(8)
_cell_angle_gamma     90
_cell_volume     3416.76(13)
_cell_formula_units_Z     12
_cell_measurement_temperature     293
_cell_special_details
; ?
;
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_monochromator     'quartz (curved monochromator)'
_diffrn_measurement_device_type     'Enraf Nonius FR 590'
_diffrn_measurement_method     ?
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_theta_full     39.97
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_refine_special_details
; ?
;
_refine_ls_number_reflns     4822
_refine_ls_number_parameters     205
_refine_ls_number_restraints     117
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    n 0.02900 0.01800
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
    c 0.01700 0.00900
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
    o 0.04700 0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
    h 0.00000 0.00000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
_computing_data_collection     PEAKOC
_computing_structure_solution     FOX
_computing_structure_refinement     FULLPROF
_computing_molecular_graphics     ORTEP3
_computing_publication_material     'SHELX97 and PARST'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_type_symbol
    Na1 0.1857(14) 0.2446(2) 0.641(3) 0.025(2) Uiso 1.00000 N
    Ca2 0.2828(15) 0.22915(17) 0.734(4) 0.025(2) Uiso 1.00000 C
    Na3 0.3803(12) 0.2452(2)   0.822(3) 0.025(2) Uiso 1.00000 N
    Ca4 0.3793(15) 0.27407(18) 0.848(3) 0.025(2) Uiso 1.00000 C
    Ca5 0.2697(8) 0.29083(18) 0.7446(12) 0.025(2) Uiso 1.00000 C
    Ca6 0.1656(12) 0.27325(18) 0.638(4) 0.025(2) Uiso 1.00000 C
    Oa2 0.2945(16) 0.20361(19) 0.718(3) 0.025(2) Uiso 1.00000 O
    Oa4 0.4677(12) 0.2842(4) 0.946(2) 0.025(2) Uiso 1.00000 O
    Oa6 0.0678(11) 0.2850(3) 0.587(2) 0.025(2) Uiso 1.00000 O
    Ha1 0.1182(14) 0.2328(2) 0.563(3) 0.025(2) Uiso 1.00000 H
    Ha3 0.4604(12) 0.2345(2)   0.872(3) 0.025(2) Uiso 1.00000 H
    Ca9 0.3208(16) 0.3115(3) 0.592(3) 0.025(2) Uiso 1.00000 C
    Ca10 0.2625(16) 0.3368(3) 0.530(3) 0.025(2) Uiso 1.00000 C
    Ca11 0.3065(15) 0.3570(3) 0.403(3) 0.025(2) Uiso 1.00000 C
    Ca12 0.4130(15) 0.3482(3) 0.318(3) 0.025(2) Uiso 1.00000 C
    Ca13 0.4724(18) 0.3225(3) 0.365(3) 0.025(2) Uiso 1.00000 C
    Ca14 0.4293(14) 0.3036(3) 0.501(3) 0.025(2) Uiso 1.00000 C
    Ha10 0.1782(16) 0.3407(3) 0.582(3) 0.025(2) Uiso 1.00000 H
    Ha11 0.2652(15) 0.3760(3) 0.377(3) 0.025(2) Uiso 1.00000 H
    Ha12 0.4493(15) 0.3609(3) 0.217(3) 0.025(2) Uiso 1.00000 H
    Ha13 0.5505(18) 0.3176(3) 0.297(3) 0.025(2) Uiso 1.00000 H
    Ha14 0.4736(14) 0.2851(3) 0.533(3) 0.025(2) Uiso 1.00000 H
    Ca7 0.216(2) 0.3090(2) 0.908(2)   0.025(2) Uiso 1.00000 C
    Ca8 0.1644(18) 0.2902(4) 1.064(2) 0.025(2) Uiso 1.00000 C
    Ha7a 0.147(2) 0.3216(2) 0.849(2)   0.025(2) Uiso 1.00000 H
    Ha7b 0.285(2) 0.3215(2) 0.972(2)   0.025(2) Uiso 1.00000 H
    Ha8a 0.1983(18) 0.2704(4) 1.047(2) 0.025(2) Uiso 1.00000 H
    Ha8b 0.0699(18) 0.2904(4) 1.043(2) 0.025(2) Uiso 1.00000 H
    Ha8c 0.1931(18) 0.2982(4) 1.198(2) 0.025(2) Uiso 1.00000 H
    Nb1 0.1362(12) 0.0048(3) 0.218(2) 0.013(2) Uiso 1.00000 N
    Cb2 0.2128(12) 0.0174(3) 0.366(3) 0.013(2) Uiso 1.00000 C
    Nb3 0.3297(11) 0.0047(3) 0.385(3) 0.013(2) Uiso 1.00000 N
    Cb4 0.3719(9) -0.0202(3) 0.311(4) 0.013(2) Uiso 1.00000 C
    Cb5 0.2703(8) -0.03730(18) 0.1910(12) 0.013(2) Uiso 1.00000 C
    Cb6 0.1623(13) -0.0184(3) 0.104(2) 0.013(2) Uiso 1.00000 C
    Ob2 0.1814(14) 0.0402(2) 0.430(2) 0.013(2) Uiso 1.00000 O
    Ob4 0.4818(9) -0.0269(4) 0.330(2) 0.013(2) Uiso 1.00000 O
    Ob6 0.0840(12) -0.0294(4) -0.007(2) 0.013(2) Uiso 1.00000 O
    Hb1 0.0491(12) 0.0139(3) 0.189(2) 0.013(2) Uiso 1.00000 H
    Hb3 0.3966(11) 0.0160(3) 0.469(3) 0.013(2) Uiso 1.00000 H
    Cb9 0.2250(13) -0.0587(4) 0.343(3) 0.013(2) Uiso 1.00000 C
    Cb10 0.1079(12) -0.0586(4) 0.426(3) 0.013(2) Uiso 1.00000 C
    Cb11 0.0786(15) -0.0783(4) 0.568(3) 0.013(2) Uiso 1.00000 C
    Cb12 0.1604(10) -0.1010(3) 0.615(3) 0.013(2) Uiso 1.00000 C
    Cb13 0.2800(11) -0.1002(4) 0.547(3) 0.013(2) Uiso 1.00000 C
    Cb14 0.3050(16) -0.0817(4) 0.393(3) 0.013(2) Uiso 1.00000 C
    Hb10 0.0438(12) -0.0437(4) 0.382(3) 0.013(2) Uiso 1.00000 H
    Hb11 -0.0014(15) -0.0763(4) 0.637(3) 0.013(2) Uiso 1.00000 H
    Hb12 0.1331(10) -0.1175(3) 0.696(3) 0.013(2) Uiso 1.00000 H
    Hb13 0.3482(11) -0.1130(4) 0.607(3) 0.013(2) Uiso 1.00000 H
    Hb14 0.3819(16) -0.0848(4) 0.318(3) 0.013(2) Uiso 1.00000 H
    Cb7 0.3261(19) -0.0532(2) 0.0193(18) 0.013(2) Uiso 1.00000 C
    Cb8 0.3651(19) -0.0309(4) -0.127(2) 0.013(2) Uiso 1.00000 C
    Hb7a 0.2617(19) -0.0665(2) -0.0464(18) 0.013(2) Uiso 1.00000 H
    Hb7b 0.4009(19) -0.0649(2) 0.0695(18) 0.013(2) Uiso 1.00000 H
    Hb8a 0.2937(19) -0.0285(4) -0.231(2) 0.013(2) Uiso 1.00000 H
    Hb8b 0.4428(19) -0.0381(4) -0.187(2) 0.013(2) Uiso 1.00000 H
    Hb8c 0.3827(19) -0.0127(4) -0.052(2) 0.013(2) Uiso 1.00000 H
    Nc1 0.1612(12) 0.1747(3) 0.324(3) 0.037(2) Uiso 1.00000 N
    Cc2 0.2531(14) 0.1887(3) 0.230(4) 0.037(2) Uiso 1.00000 C
    Nc3 0.3661(12) 0.1757(2) 0.209(3) 0.037(2) Uiso 1.00000 N
    Cc4 0.4012(11) 0.1485(3) 0.256(4) 0.037(2) Uiso 1.00000 C
    Cc5 0.2995(8) 0.13091(18) 0.3466(12) 0.037(2) Uiso 1.00000 C
    Cc6 0.1854(14) 0.1481(3) 0.401(4) 0.037(2) Uiso 1.00000 C
    Oc2 0.2398(17) 0.2137(2) 0.186(3) 0.037(2) Uiso 1.00000 O
    Oc4 0.5066(9) 0.1400(4) 0.234(3) 0.037(2) Uiso 1.00000 O
    Oc6 0.1015(13) 0.1365(4) 0.483(2) 0.037(2) Uiso 1.00000 O
    Hc1 0.0751(12) 0.1841(3) 0.337(3) 0.037(2) Uiso 1.00000 H
    Hc3 0.4334(12) 0.1880(2) 0.150(3) 0.037(2) Uiso 1.00000 H
    Cc9 0.2606(14) 0.1081(4) 0.192(3) 0.037(2) Uiso 1.00000 C
    Cc10 0.3407(15) 0.0870(4) 0.134(3) 0.037(2) Uiso 1.00000 C
    Cc11 0.3196(13) 0.0665(4) -0.013(3) 0.037(2) Uiso 1.00000 C
    Cc12 0.2013(11) 0.0682(4) -0.114(3) 0.037(2) Uiso 1.00000 C
    Cc13 0.1137(12) 0.0875(4) -0.054(3) 0.037(2) Uiso 1.00000 C
    Cc14 0.1511(15) 0.1097(4) 0.069(3) 0.037(2) Uiso 1.00000 C
    Hc10 0.4262(15) 0.0865(4) 0.207(3) 0.037(2) Uiso 1.00000 H
    Hc11 0.3839(13) 0.0518(4) -0.043(3) 0.037(2) Uiso 1.00000 H
    Hc12 0.1798(11) 0.0554(4) -0.231(3) 0.037(2) Uiso 1.00000 H
    Hc13 0.0223(12) 0.0852(4) -0.100(3) 0.037(2) Uiso 1.00000 H
    Hc14 0.0983(15) 0.1275(4) 0.069(3) 0.037(2) Uiso 1.00000 H
    Cc7 0.360(2) 0.1160(3) 0.5349(17) 0.037(2) Uiso 1.00000 C
    Cc8 0.4115(18) 0.1342(4) 0.707(2) 0.037(2) Uiso 1.00000 C
    Hc7a 0.294(2) 0.1030(3) 0.5858(17) 0.037(2) Uiso 1.00000 H
    Hc7b 0.431(2) 0.1038(3) 0.4932(17) 0.037(2) Uiso 1.00000 H
    Hc8a 0.4229(18) 0.1541(4) 0.657(2) 0.037(2) Uiso 1.00000 H
    Hc8b 0.3489(18) 0.1338(4) 0.812(2) 0.037(2) Uiso 1.00000 H
    Hc8c 0.4944(18) 0.1258(4) 0.759(2) 0.037(2) Uiso 1.00000 H
_geom_special_details     ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Na1 Ca6 . . 1.366(13) yes
    Na1 Ca2 . . 1.381(2) yes
    Na1 Ha1 . . 1.03 no
    Ca2 Oa2 . . 1.216(13) yes
    Ca2 Na3 . . 1.39(2) yes
    Na3 Ca4 . . 1.370(13) yes
    Na3 Ha3 . . 1.03 no
    Ca4 Oa4 . . 1.21(2) yes
    Ca4 Ca5 . . 1.539(18) yes
    Ca5 Ca6 . . 1.527(17) yes
    Ca5 Ca7 . . 1.546(17) yes
    Ca5 Ca9 . . 1.55(2) yes
    Ca6 Oa6 . . 1.210(18) yes
    Ca9 Ca10 . . 1.40(2) yes
    Ca9 Ca14 . . 1.40(3) yes
    Ca10 Ca11 . . 1.39(3) yes
    Ca10 Ha10 . . 1.01 no
    Ca11 Ca12 . . 1.38(3) yes
    Ca11 Ha11 . . 1.01 no
    Ca12 Ca13 . . 1.39(2) yes
    Ca12 Ha12 . . 1.01 no
    Ca13 Ca14 . . 1.390(3) yes
    Ca13 Ha13 . . 1.01 no
    Ca14 Ha14 . . 1.01 no
    Ca7 Ca8 . . 1.51(2) yes
    Ca7 Ha7a . . 1.01 no
    Ca7 Ha7b . . 1.01 no
    Ca8 Ha8a . . 1.01 no
    Ca8 Ha8b . . 1.01 no
    Ca8 Ha8c . . 1.01 no
    Nb1 Cb6 . . 1.38(2) yes
    Nb1 Cb2 . . 1.38(2) yes
    Nb1 Hb1 . . 1.03 no
    Cb2 Ob2 . . 1.22(2) yes
    Cb2 Nb3 . . 1.384(18) yes
    Nb3 Cb4 . . 1.36(2) yes
    Nb3 Hb3 . . 1.03 no
    Cb4 Ob4 . . 1.213(14) yes
    Cb4 Cb5 . . 1.538(18) yes
    Cb5 Cb6 . . 1.540(16) yes
    Cb5 Cb7 . . 1.544(16) yes
    Cb6 Ob6 . . 1.20(2) yes
    Cb9 Cb14 . . 1.40(2) yes
    Cb9 Cb10 . . 1.41(2) yes
    Cb10 Cb11 . . 1.39(3) yes
    Cb10 Hb10 . . 1.01 no
    Cb11 Cb12 . . 1.40(2) yes
    Cb11 Hb11 . . 1.01 no
    Cb12 Cb13 . . 1.391(18) yes
    Cb12 Hb12 . . 1.01 no
    Cb13 Cb14 . . 1.40(3) yes
    Cb13 Hb13 . . 1.01 no
    Cb14 Hb14 . . 1.01 no
    Cb7 Cb8 . . 1.52(2) yes
    Cb7 Hb7a . . 1.01 no
    Cb7 Hb7b . . 1.01 no
    Cb8 Hb8a . . 1.01 no
    Cb8 Hb8b . . 1.01 no
    Cb8 Hb8c . . 1.01 no
    Nc1 Cc6 . . 1.37(2) yes
    Nc1 Cc2 . . 1.38(3) yes
    Nc1 Hc1 . . 1.03 no
    Cc2 Oc2 . . 1.222(17) yes
    Cc2 Nc3 . . 1.37(2) yes
    Nc3 Cc4 . . 1.366(18) yes
    Nc3 Hc3 . . 1.03 no
    Cc4 Oc4 . . 1.215(17) yes
    Cc4 Cc5 . . 1.531(18) yes
    Cc5 Cc6 . . 1.533(18) yes
    Cc5 Cc9 . . 1.54(2) yes
    Cc5 Cc7 . . 1.558(16) yes
    Cc6 Oc6 . . 1.22(2) yes
    Cc9 Cc14 . . 1.39(2) yes
    Cc9 Cc10 . . 1.39(3) yes
    Cc10 Cc11 . . 1.40(3) yes
    Cc10 Hc10 . . 1.01 no
    Cc11 Cc12 . . 1.394(19) yes
    Cc11 Hc11 . . 1.01 no
    Cc12 Cc13 . . 1.39(2) yes
    Cc12 Hc12 . . 1.01 no
    Cc13 Cc14 . . 1.38(3) yes
    Cc13 Hc13 . . 1.01 no
    Cc14 Hc14 . . 1.01 no
    Cc7 Cc8 . . 1.52(2) yes
    Cc7 Hc7a . . 1.01 no
    Cc7 Hc7b . . 1.01 no
    Cc8 Hc8a . . 1.01 no
    Cc8 Hc8b . . 1.01 no
    Cc8 Hc8c . . 1.01 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    Oa6 Ca13 3.37(2) . 1_556 yes
    Ob2 Cb10 3.42(2) . 3_556 yes
    Ob2 Cb11 3.31(2) . 3_665 yes
    Ob4 Ob4 3.43(2) . 3_656 yes
    Ob6 Cb6 3.49(2) . 3_555 yes
    Ob6 Ob6 3.31(2) . 3_555 yes
    Nc1 Oa2 3.24(2) . . yes
    Nc1 Ca14 3.35(2) . 4_454 yes
    Cc2 Oa2 3.39(3) . . yes
    Oc2 Ca2 3.23(3) . 1_554 yes
    Oc2 Na3 3.34(2) . 1_554 yes
    Oc2 Oa2 3.32(3) . 1_554 yes
    Oc4 Ca10 3.34(2) . 4_554 yes
    Oc4 Ca7 3.44(2) . 4_554 yes
    Oc6 Ca12 3.23(2) . 4_455 yes
    Oc4 Cb13 3.23(2) . 3_656 yes
    Oc6 Cb11 3.35(2) . 3_556 yes
    Oc6 Cb12 3.29(2) . 3_556 yes
    Cc12 Ob2 3.36(2) . 1_554 yes
    Cc13 Ob6 3.50(2) . 3_555 yes
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Ca6 Na1 Ca2 . . . 129.8(10) yes
    Ca6 Na1 Ha1 . . . 115 no
    Ca2 Na1 Ha1 . . . 115 no
    Oa2 Ca2 Na1 . . . 124.1(10) yes
    Oa2 Ca2 Na3 . . . 120.0(9) yes
    Na1 Ca2 Na3 . . . 115.0(15) yes
    Ca4 Na3 Ca2 . . . 125.8(9) yes
    Ca4 Na3 Ha3 . . . 117 no
    Ca2 Na3 Ha3 . . . 117 no
    Oa4 Ca4 Na3 . . . 116.6(12) yes
    Oa4 Ca4 Ca5 . . . 125.9(15) yes
    Na3 Ca4 Ca5 . . . 117.5(8) yes
    Ca6 Ca5 Ca4 . . . 116.2(10) yes
    Ca6 Ca5 Ca7 . . . 110.3(8) yes
    Ca4 Ca5 Ca7 . . . 105.4(9) yes
    Ca6 Ca5 Ca9 . . . 107.6(9) yes
    Ca4 Ca5 Ca9 . . . 109.5(9) yes
    Ca7 Ca5 Ca9 . . . 107.6(10) yes
    Oa6 Ca6 Na1 . . . 125.9(11) yes
    Oa6 Ca6 Ca5 . . . 118.2(12) yes
    Na1 Ca6 Ca5 . . . 114.8(8) yes
    Ca10 Ca9 Ca14 . . . 117.2(15) yes
    Ca10 Ca9 Ca5 . . . 124.5(14) yes
    Ca14 Ca9 Ca5 . . . 118.2(15) yes
    Ca11 Ca10 Ca9 . . . 127.6(15) yes
    Ca11 Ca10 Ha10 . . . 116 no
    Ca9 Ca10 Ha10 . . . 116 no
    Ca12 Ca11 Ca10 . . . 112.3(19) yes
    Ca12 Ca11 Ha11 . . . 124 no
    Ca10 Ca11 Ha11 . . . 124 no
    Ca11 Ca12 Ca13 . . . 122.9(15) yes
    Ca11 Ca12 Ha12 . . . 119 no
    Ca13 Ca12 Ha12 . . . 119 no
    Ca14 Ca13 Ca12 . . . 122.8(14) yes
    Ca14 Ca13 Ha13 . . . 119 no
    Ca12 Ca13 Ha13 . . . 119 no
    Ca13 Ca14 Ca9 . . . 116.7(16) yes
    Ca13 Ca14 Ha14 . . . 122 no
    Ca9 Ca14 Ha14 . . . 122 no
    Ca8 Ca7 Ca5 . . . 110.7(11) yes
    Ca8 Ca7 Ha7a . . . 110 no
    Ca5 Ca7 Ha7a . . . 110 no
    Ca8 Ca7 Ha7b . . . 110 no
    Ca5 Ca7 Ha7b . . . 110 no
    Ha7a Ca7 Ha7b . . . 108 no
    Ca7 Ca8 Ha8a . . . 108 no
    Ca7 Ca8 Ha8b . . . 108 no
    Ha8a Ca8 Ha8b . . . 111 no
    Ca7 Ca8 Ha8c . . . 108 no
    Ha8a Ca8 Ha8c . . . 111 no
    Ha8b Ca8 Ha8c . . . 111 no
    Cb6 Nb1 Cb2 . . . 127.9(14) yes
    Cb6 Nb1 Hb1 . . . 116 no
    Cb2 Nb1 Hb1 . . . 116 no
    Ob2 Cb2 Nb1 . . . 118.4(16) yes
    Ob2 Cb2 Nb3 . . . 128.3(14) yes
    Nb1 Cb2 Nb3 . . . 111.4(12) yes
    Cb4 Nb3 Cb2 . . . 131.2(12) yes
    Cb4 Nb3 Hb3 . . . 114 no
    Cb2 Nb3 Hb3 . . . 114 no
    Ob4 Cb4 Nb3 . . . 121.7(12) yes
    Ob4 Cb4 Cb5 . . . 124.2(10) yes
    Nb3 Cb4 Cb5 . . . 113.9(13) yes
    Cb4 Cb5 Cb6 . . . 112.4(8) yes
    Cb4 Cb5 Cb7 . . . 111.1(10) yes
    Cb6 Cb5 Cb7 . . . 108.1(9) yes
    Cb4 Cb5 Cb9 . . . 103.3(9) yes
    Cb6 Cb5 Cb9 . . . 111.7(10) yes
    Cb7 Cb5 Cb9 . . . 110.2(10) yes
    Ob6 Cb6 Nb1 . . . 122.3(15) yes
    Ob6 Cb6 Cb5 . . . 117.4(13) yes
    Nb1 Cb6 Cb5 . . . 114.8(11) yes
    Cb14 Cb9 Cb10 . . . 116.7(13) yes
    Cb14 Cb9 Cb5 . . . 116.8(14) yes
    Cb10 Cb9 Cb5 . . . 126.4(13) yes
    Cb11 Cb10 Cb9 . . . 121.6(15) yes
    Cb11 Cb10 Hb10 . . . 119 no
    Cb9 Cb10 Hb10 . . . 119 no
    Cb10 Cb11 Cb12 . . . 119.9(16) yes
    Cb10 Cb11 Hb11 . . . 120 no
    Cb12 Cb11 Hb11 . . . 120 no
    Cb13 Cb12 Cb11 . . . 118.5(12) yes
    Cb13 Cb12 Hb12 . . . 121 no
    Cb11 Cb12 Hb12 . . . 121 no
    Cb12 Cb13 Cb14 . . . 119.6(14) yes
    Cb12 Cb13 Hb13 . . . 120 no
    Cb14 Cb13 Hb13 . . . 120 no
    Cb13 Cb14 Cb9 . . . 121.0(16) yes
    Cb13 Cb14 Hb14 . . . 120 no
    Cb9 Cb14 Hb14 . . . 120 no
    Cb8 Cb7 Cb5 . . . 107.4(11) yes
    Cb8 Cb7 Hb7a . . . 110 no
    Cb5 Cb7 Hb7a . . . 110 no
    Cb8 Cb7 Hb7b . . . 110 no
    Cb5 Cb7 Hb7b . . . 110 no
    Hb7a Cb7 Hb7b . . . 108 no
    Cb7 Cb8 Hb8a . . . 108 no
    Cb7 Cb8 Hb8b . . . 108 no
    Hb8a Cb8 Hb8b . . . 111 no
    Cb7 Cb8 Hb8c . . . 108 no
    Hb8a Cb8 Hb8c . . . 111 no
    Hb8b Cb8 Hb8c . . . 111 no
    Cc6 Nc1 Cc2 . . . 119.4(13) yes
    Cc6 Nc1 Hc1 . . . 120 no
    Cc2 Nc1 Hc1 . . . 120 no
    Oc2 Cc2 Nc3 . . . 119.6(12) yes
    Oc2 Cc2 Nc1 . . . 120.1(13) yes
    Nc3 Cc2 Nc1 . . . 119.9(13) yes
    Cc4 Nc3 Cc2 . . . 128.5(12) yes
    Cc4 Nc3 Hc3 . . . 116 no
    Cc2 Nc3 Hc3 . . . 116 no
    Oc4 Cc4 Nc3 . . . 121.3(12) yes
    Oc4 Cc4 Cc5 . . . 124.4(11) yes
    Nc3 Cc4 Cc5 . . . 114.3(10) yes
    Cc4 Cc5 Cc6 . . . 114.3(9) yes
    Cc4 Cc5 Cc9 . . . 105.4(9) yes
    Cc6 Cc5 Cc9 . . . 110.7(10) yes
    Cc4 Cc5 Cc7 . . . 108.2(10) yes
    Cc6 Cc5 Cc7 . . . 109.1(10) yes
    Cc9 Cc5 Cc7 . . . 108.8(10) yes
    Oc6 Cc6 Nc1 . . . 117.2(15) yes
    Oc6 Cc6 Cc5 . . . 119.9(14) yes
    Nc1 Cc6 Cc5 . . . 121.5(11) yes
    Cc14 Cc9 Cc10 . . . 112.2(15) yes
    Cc14 Cc9 Cc5 . . . 123.2(15) yes
    Cc10 Cc9 Cc5 . . . 123.5(16) yes
    Cc9 Cc10 Cc11 . . . 128.9(18) yes
    Cc9 Cc10 Hc10 . . . 116 no
    Cc11 Cc10 Hc10 . . . 116 no
    Cc12 Cc11 Cc10 . . . 114.0(15) yes
    Cc12 Cc11 Hc11 . . . 123 no
    Cc10 Cc11 Hc11 . . . 123 no
    Cc13 Cc12 Cc11 . . . 120.0(12) yes
    Cc13 Cc12 Hc12 . . . 120 no
    Cc11 Cc12 Hc12 . . . 120 no
    Cc14 Cc13 Cc12 . . . 120.2(17) yes
    Cc14 Cc13 Hc13 . . . 120 no
    Cc12 Cc13 Hc13 . . . 120 no
    Cc13 Cc14 Cc9 . . . 121.1(16) yes
    Cc13 Cc14 Hc14 . . . 119 no
    Cc9 Cc14 Hc14 . . . 119 no
    Cc8 Cc7 Cc5 . . . 118.9(11) yes
    Cc8 Cc7 Hc7a . . . 107 no
    Cc5 Cc7 Hc7a . . . 107 no
    Cc8 Cc7 Hc7b . . . 107 no
    Cc5 Cc7 Hc7b . . . 107 no
    Hc7a Cc7 Hc7b . . . 108 no
    Cc7 Cc8 HC8a . . . 108 no
    Cc7 Cc8 Hc8b . . . 108 no
    Hc8a Cc8 Hc8b . . . 111 no
    Cc7 Cc8 Hc8c . . . 108 no
    Hc8a Cc8 Hc8c . . . 111 no
    Hc8b Cc8 Hc8c . . . 111 no
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Ca6 Na1 Ca2 Oa2 . . . . -175.8(18) yes
    Ca6 Na1 Ca2 Na3 . . . . -7(3) yes
    Oa2 Ca2 Na3 Ca4 . . . . 179.6(17) yes
    Na1 Ca2 Na3 Ca4 . . . . 10(3) yes
    Ca2 Na3 Ca4 Oa4 . . . . 172.5(17) yes
    Ca2 Na3 Ca4 Ca5 . . . . -10(2) yes
    Oa4 Ca4 Ca5 Ca6 . . . . -177.0(17) yes
    Na3 Ca4 Ca5 Ca6 . . . . 5.5(19) yes
    Oa4 Ca4 Ca5 Ca7 . . . . -55(2) yes
    Na3 Ca4 Ca5 Ca7 . . . . 127.9(14) yes
    Oa4 Ca4 Ca5 Ca9 . . . . 61(2) yes
    Na3 Ca4 Ca5 Ca9 . . . . -116.6(15) yes
    Ca2 Na1 Ca6 Oa6 . . . . -164.5(15) yes
    Ca2 Na1 Ca6 Ca5 . . . . 3(3) yes
    Ca4 Ca5 Ca6 Oa6 . . . . 166.4(15) yes
    Ca7 Ca5 Ca6 Oa6 . . . . 46.6(19) yes
    Ca9 Ca5 Ca6 Oa6 . . . . -70.5(18) yes
    Ca4 Ca5 Ca6 Na1 . . . . -2.5(18) yes
    Ca7 Ca5 Ca6 Na1 . . . . -122.2(14) yes
    Ca9 Ca5 Ca6 Na1 . . . . 120.6(15) yes
    Ca6 Ca5 Ca9 Ca10 . . . . 79.3(19) yes
    Ca4 Ca5 Ca9 Ca10 . . . . -153.6(16) yes
    Ca7 Ca5 Ca9 Ca10 . . . . -40(2) yes
    Ca6 Ca5 Ca9 Ca14 . . . . -97.1(16) yes
    Ca4 Ca5 Ca9 Ca14 . . . . 30.1(19) yes
    Ca7 Ca5 Ca9 Ca14 . . . . 144.1(15) yes
    Ca14 Ca9 Ca10 Ca11 . . . . -8(3) yes
    Ca5 Ca9 Ca10 Ca11 . . . . 175.7(16) yes
    Ca9 Ca10 Ca11 Ca12 . . . . 8(3) yes
    Ca10 Ca11 Ca12 Ca13 . . . . -4(3) yes
    Ca11 Ca12 Ca13 Ca14 . . . . 0(3) yes
    Ca12 Ca13 Ca14 Ca9 . . . . 0(3) yes
    Ca10 Ca9 Ca14 Ca13 . . . . 3(3) yes
    Ca5 Ca9 Ca14 Ca13 . . . . 179.9(14) yes
    Ca6 Ca5 Ca7 Ca8 . . . . 63.0(15) yes
    Ca4 Ca5 Ca7 Ca8 . . . . -63.2(15) yes
    Ca9 Ca5 Ca7 Ca8 . . . . -179.9(13) yes
    Cb6 Nb1 Cb2 Ob2 . . . . 169.3(16) yes
    Cb6 Nb1 Cb2 Nb3 . . . . 4(2) yes
    Ob2 Cb2 Nb3 Cb4 . . . . -177.4(18) yes
    Nb1 Cb2 Nb3 Cb4 . . . . -14(3) yes
    Cb2 Nb3 Cb4 Ob4 . . . . 173.8(17) yes
    Cb2 Nb3 Cb4 Cb5 . . . . -2(3) yes
    Ob4 Cb4 Cb5 Cb6 . . . . -151.0(16) yes
    Nb3 Cb4 Cb5 Cb6 . . . . 24.5(17) yes
    Ob4 Cb4 Cb5 Cb7 . . . . -30(2) yes
    Nb3 Cb4 Cb5 Cb7 . . . . 145.8(13) yes
    Ob4 Cb4 Cb5 Cb9 . . . . 88.4(19) yes
    Nb3 Cb4 Cb5 Cb9 . . . . -96.1(15) yes
    Cb2 Nb1 Cb6 Ob6 . . . . 172.3(16) yes
    Cb2 Nb1 Cb6 Cb5 . . . . 19(2) yes
    Cb4 Cb5 Cb6 Ob6 . . . . 173.2(14) yes
    Cb7 Cb5 Cb6 Ob6 . . . . 50.3(16) yes
    Cb9 Cb5 Cb6 Ob6 . . . . -71.2(16) yes
    Cb4 Cb5 Cb6 Nb1 . . . . -32.3(16) yes
    Cb7 Cb5 Cb6 Nb1 . . . . -155.2(12) yes
    Cb9 Cb5 Cb6 Nb1 . . . . 83.4(14) yes
    Cb4 Cb5 Cb9 Cb14 . . . . -75.1(17) yes
    Cb6 Cb5 Cb9 Cb14 . . . . 163.9(14) yes
    Cb7 Cb5 Cb9 Cb14 . . . . 43.6(18) yes
    Cb4 Cb5 Cb9 Cb10 . . . . 109.4(18) yes
    Cb6 Cb5 Cb9 Cb10 . . . . -12(2) yes
    Cb7 Cb5 Cb9 Cb10 . . . . -131.9(17) yes
    Cb14 Cb9 Cb10 Cb11 . . . . 7(3) yes
    Cb5 Cb9 Cb10 Cb11 . . . . -177.5(15) yes
    Cb9 Cb10 Cb11 Cb12 . . . . -7(3) yes
    Cb10 Cb11 Cb12 Cb13 . . . . 12(2) yes
    Cb11 Cb12 Cb13 Cb14 . . . . -17(2) yes
    Cb12 Cb13 Cb14 Cb9 . . . . 17(3) yes
    Cb10 Cb9 Cb14 Cb13 . . . . -12(3) yes
    Cb5 Cb9 Cb14 Cb13 . . . . 172.1(14) yes
    Cb4 Cb5 Cb7 Cb8 . . . . -67.7(14) yes
    Cb6 Cb5 Cb7 Cb8 . . . . 56.1(14) yes
    Cb9 Cb5 Cb7 Cb8 . . . . 178.4(12) yes
    Cc6 Nc1 Cc2 Oc2 . . . . 169.6(18) yes
    Cc6 Nc1 Cc2 Nc3 . . . . -2(3) yes
    Oc2 Cc2 Nc3 Cc4 . . . . -177.3(18) yes
    Nc1 Cc2 Nc3 Cc4 . . . . -6(3) yes
    Cc2 Nc3 Cc4 Oc4 . . . . 177.8(19) yes
    Cc2 Nc3 Cc4 Cc5 . . . . 1(3) yes
    Oc4 Cc4 Cc5 Cc6 . . . . -166.9(17) yes
    Nc3 Cc4 Cc5 Cc6 . . . . 9.9(19) yes
    Oc4 Cc4 Cc5 Cc9 . . . . 71(2) yes
    Nc3 Cc4 Cc5 Cc9 . . . . -111.9(15) yes
    Oc4 Cc4 Cc5 Cc7 . . . . -45(2) yes
    Nc3 Cc4 Cc5 Cc7 . . . . 131.8(14) yes
    Cc2 Nc1 Cc6 Oc6 . . . . 179.8(18) yes
    Cc2 Nc1 Cc6 Cc5 . . . . 14(3) yes
    Cc4 Cc5 Cc6 Oc6 . . . . 176.7(16) yes
    Cc9 Cc5 Cc6 Oc6 . . . . -64(2) yes
    Cc7 Cc5 Cc6 Oc6 . . . . 55(2) yes
    Cc4 Cc5 Cc6 Nc1 . . . . -18(2) yes
    Cc9 Cc5 Cc6 Nc1 . . . . 101.3(17) yes
    Cc7 Cc5 Cc6 Nc1 . . . . -138.9(16) yes
    Cc4 Cc5 Cc9 Cc14 . . . . 102.5(18) yes
    Cc6 Cc5 Cc9 Cc14 . . . . -22(2) yes
    Cc7 Cc5 Cc9 Cc14 . . . . -141.6(16) yes
    Cc4 Cc5 Cc9 Cc10 . . . . -64.6(19) yes
    Cc6 Cc5 Cc9 Cc10 . . . . 171.3(16) yes
    Cc7 Cc5 Cc9 Cc10 . . . . 51(2) yes
    Cc14 Cc9 Cc10 Cc11 . . . . 7(3) yes
    Cc5 Cc9 Cc10 Cc11 . . . . 175.3(16) yes
    Cc9 Cc10 Cc11 Cc12 . . . . -1(3) yes
    Cc10 Cc11 Cc12 Cc13 . . . . 5(2) yes
    Cc11 Cc12 Cc13 Cc14 . . . . -17(3) yes
    Cc12 Cc13 Cc14 Cc9 . . . . 24(3) yes
    Cc10 Cc9 Cc14 Cc13 . . . . -18(3) yes
    Cc5 Cc9 Cc14 Cc13 . . . . 173.5(15) yes
    Cc4 Cc5 Cc7 Cc8 . . . . -63.2(16) yes
    Cc6 Cc5 Cc7 Cc8 . . . . 61.7(17) yes
    Cc9 Cc5 Cc7 Cc8 . . . . -177.3(14) yes
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    Na1 Ha1 Oa4 . . 4_454 1.03 1.92(2)   2.93(2)   167.5(14) yes
    Na3 Ha3 Oa6 . . 4_555 1.03 2.02(2)   2.97(2)   151.6(13) yes
    Nb1 Hb1 Ob6 . . 3_555 1.03 1.958(19) 2.906(19) 151.6(14) yes
    Nb3 Hb3 Ob4 . . 3_656 1.03 1.887(19) 2.887(19) 162.9(14) yes
    Nc1 Hc1 Oa4 . . 2_454 1.03 2.06(2)   3.00(2)   150.4(14) yes
    Nc3 Hc3 Oa6 . . 2_556 1.03 1.989(19) 3.006(19) 168.9(13) yes
data_Phenobarbital_Form_II
_chemical_name_systematic
; 5-ethyl-5-phenylbarbituric acid
;
_chemical_name_common     phenobarbital
_chemical_formula_moiety     'C12 H12 N2 O3'
_chemical_formula_sum     'C144 H144 N24 O36'
_chemical_formula_structural     '(C3 H2 N2 O3) (C6 H5) (C2 H5)'
_chemical_formula_analytical     ?
_chemical_formula_iupac     ?
_chemical_formula_weight     2786.83
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_cell_length_a     10.7313(3)
_cell_length_b     23.5112(7)
_cell_length_c     6.78309(18)
_cell_angle_alpha     90.9687(9)
_cell_angle_beta     94.4757(9)
_cell_angle_gamma     88.1533(12)
_cell_volume     1705.13(8)
_cell_formula_units_Z     6
_cell_measurement_temperature     293
_cell_special_details
; ?
;
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_monochromator     'quartz (curved monochromator)'
_diffrn_measurement_device_type     'Enraf Nonius FR 590'
_diffrn_measurement_method     ?
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_theta_full     39.97
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_refine_special_details
; ?
;
_refine_ls_number_reflns     4800
_refine_ls_number_parameters     204
_refine_ls_number_restraints     117
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    n 0.02900 0.01800
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
    c 0.01700 0.00900
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
    o 0.04700 0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
    h 0.00000 0.00000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
_computing_data_collection     PEAKOC
_computing_structure_solution     FOX
_computing_structure_refinement     FULLPROF
_computing_molecular_graphics     ORTEP3
_computing_publication_material     'SHELX97 and PARST'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_type_symbol
    Na1 0.1505(12) 0.4872(4) 0.673(3) 0.007(2) Uiso 1.00000 N
    Ca2 0.2453(13) 0.4559(4) 0.768(3) 0.007(2) Uiso 1.00000 C
    Na3 0.3407(14) 0.4890(4) 0.844(3) 0.007(2) Uiso 1.00000 N
    Ca4 0.3567(12) 0.5456(4) 0.822(4) 0.007(2) Uiso 1.00000 C
    Ca5 0.2544(8) 0.5839(4) 0.7249(12) 0.007(2) Uiso 1.00000 C
    Ca6 0.1569(13) 0.5437(4) 0.634(3) 0.007(2) Uiso 1.00000 C
    Oa2 0.2463(15) 0.4045(4) 0.786(2) 0.007(2) Uiso 1.00000 O
    Oa4 0.4541(11) 0.5642(7) 0.895(2) 0.007(2) Uiso 1.00000 O
    Oa6 0.0663(11) 0.5673(7) 0.542(2) 0.007(2) Uiso 1.00000 O
    Ha1 0.0678(12) 0.4676(4) 0.631(3) 0.007(2) Uiso 1.00000 H
    Ha3 0.4097(14) 0.4674(4) 0.929(3) 0.007(2) Uiso 1.00000 H
    Ca9 0.2161(17) 0.6255(7) 0.888(3) 0.007(2) Uiso 1.00000 C
    Ca10 0.2773(14) 0.6749(6) 0.949(3) 0.007(2) Uiso 1.00000 C
    Ca11 0.2216(12) 0.7084(8) 1.090(3) 0.007(2) Uiso 1.00000 C
    Ca12 0.1030(12) 0.6992(6) 1.151(3) 0.007(2) Uiso 1.00000 C
    Ca13 0.0582(17) 0.6451(5) 1.109(3) 0.007(2) Uiso 1.00000 C
    Ca14 0.1099(15) 0.6087(7) 0.973(3) 0.007(2) Uiso 1.00000 C
    Ha10 0.3584(14) 0.6867(6) 0.898(3) 0.007(2) Uiso 1.00000 H
    Ha11 0.2683(12) 0.7411(8) 1.156(3) 0.007(2) Uiso 1.00000 H
    Ha12 0.0498(12) 0.7294(6) 1.215(3) 0.007(2) Uiso 1.00000 H
    Ha13 -0.0101(17) 0.6295(5) 1.185(3) 0.007(2) Uiso 1.00000 H
    Ha14 0.0707(15) 0.5717(7) 0.928(3) 0.007(2) Uiso 1.00000 H
    Ca7 0.3200(18) 0.6127(5) 0.5581(19) 0.007(2) Uiso 1.00000 C
    Ca8 0.3648(17) 0.5715(8) 0.404(2) 0.007(2) Uiso 1.00000 C
    Ha7a 0.3921(18) 0.6350(5) 0.6208(19) 0.007(2) Uiso 1.00000 H
    Ha7b 0.2576(18) 0.6406(5) 0.4908(19) 0.007(2) Uiso 1.00000 H
    Ha8a 0.3219(17) 0.5341(8) 0.412(2) 0.007(2) Uiso 1.00000 H
    Ha8b 0.4582(17) 0.5663(8) 0.433(2) 0.007(2) Uiso 1.00000 H
    Ha8c 0.3447(17) 0.5893(8) 0.270(2) 0.007(2) Uiso 1.00000 H
    Nb1 0.3322(10) 0.0097(6) 0.387(3) 0.020(3) Uiso 1.00000 N
    Cb2 0.2113(11) 0.0309(7) 0.372(3) 0.020(3) Uiso 1.00000 C
    Nb3 0.1369(14) 0.0125(6) 0.209(2) 0.020(3) Uiso 1.00000 N
    Cb4 0.1682(15) -0.0369(6) 0.112(3) 0.020(3) Uiso 1.00000 C
    Cb5 0.2764(8) -0.0754(4) 0.1982(12) 0.020(3) Uiso 1.00000 C
    Cb6 0.3770(9) -0.0398(7) 0.309(4) 0.020(3) Uiso 1.00000 C
    Ob2 0.1765(14) 0.0766(5) 0.440(2) 0.020(3) Uiso 1.00000 O
    Ob4 0.0942(13) -0.0589(8) -0.010(2) 0.020(3) Uiso 1.00000 O
    Ob6 0.4860(9) -0.0579(8) 0.331(3) 0.020(3) Uiso 1.00000 O
    Hb1 0.3965(10) 0.0339(6) 0.469(3) 0.020(3) Uiso 1.00000 H
    Hb3 0.0577(14) 0.0357(6) 0.160(2) 0.020(3) Uiso 1.00000 H
    Cb9 0.2248(12) -0.1184(7) 0.339(3) 0.020(3) Uiso 1.00000 C
    Cb10 0.1113(12) -0.1196(7) 0.426(3) 0.020(3) Uiso 1.00000 C
    Cb11 0.0808(11) -0.1635(7) 0.548(3) 0.020(3) Uiso 1.00000 C
    Cb12 0.1779(10) -0.2002(8) 0.620(3) 0.020(3) Uiso 1.00000 C
    Cb13 0.2923(12) -0.1994(9) 0.536(3) 0.020(3) Uiso 1.00000 C
    Cb14 0.3131(14) -0.1620(7) 0.387(3) 0.020(3) Uiso 1.00000 C
    Hb10 0.0477(12) -0.0877(7) 0.398(3) 0.020(3) Uiso 1.00000 H
    Hb11 -0.0067(11) -0.1686(7) 0.589(3) 0.020(3) Uiso 1.00000 H
    Hb12 0.1678(10) -0.2273(8) 0.731(3) 0.020(3) Uiso 1.00000 H
    Hb13 0.3616(12) -0.2272(9) 0.583(3) 0.020(3) Uiso 1.00000 H
    Hb14 0.3918(14) -0.1646(7) 0.314(3) 0.020(3) Uiso 1.00000 H
    Cb7 0.3337(19) -0.1064(5) 0.0228(18) 0.020(3) Uiso 1.00000 C
    Cb8 0.380(2) -0.0698(8) -0.140(2) 0.020(3) Uiso 1.00000 C
    Hb7a 0.2672(19) -0.1313(5) -0.0427(18) 0.020(3) Uiso 1.00000 H
    Hb7b 0.4043(19) -0.1319(5) 0.0803(18) 0.020(3) Uiso 1.00000 H
    Hb8a 0.308(2) -0.0577(8) -0.236(2) 0.020(3) Uiso 1.00000 H
    Hb8b 0.442(2) -0.0951(8) -0.209(2) 0.020(3) Uiso 1.00000 H
    Hb8c 0.422(2) -0.0357(8) -0.076(2) 0.020(3) Uiso 1.00000 H
    Nc1 0.1507(14) 0.3514(4) 0.372(3) 0.049(3) Uiso 1.00000 N
    Cc2 0.2420(15) 0.3817(6) 0.289(5) 0.049(3) Uiso 1.00000 C
    Nc3 0.3500(14) 0.3539(5) 0.238(3) 0.049(3) Uiso 1.00000 N
    Cc4 0.3843(12) 0.2979(5) 0.275(4) 0.049(3) Uiso 1.00000 C
    Cc5 0.2830(8) 0.2635(4) 0.3613(12) 0.049(3) Uiso 1.00000 C
    Cc6 0.1599(16) 0.2940(5) 0.413(4) 0.049(3) Uiso 1.00000 C
    Oc2 0.2118(16) 0.4300(5) 0.239(3) 0.049(3) Uiso 1.00000 O
    Oc4 0.4841(12) 0.2738(8) 0.248(3) 0.049(3) Uiso 1.00000 O
    Oc6 0.0820(14) 0.2719(8) 0.506(2) 0.049(3) Uiso 1.00000 O
    Hc1 0.0684(14) 0.3728(4) 0.399(3) 0.049(3) Uiso 1.00000 H
    Hc3 0.4104(14) 0.3768(5) 0.163(3) 0.049(3) Uiso 1.00000 H
    Cc9 0.2487(13) 0.2152(8) 0.211(3) 0.049(3) Uiso 1.00000 C
    Cc10 0.3283(16) 0.1715(8) 0.151(3) 0.049(3) Uiso 1.00000 C
    Cc11 0.2952(12) 0.1362(9) -0.009(3) 0.049(3) Uiso 1.00000 C
    Cc12 0.1763(11) 0.1380(9) -0.113(3) 0.049(3) Uiso 1.00000 C
    Cc13 0.0992(14) 0.1810(9) -0.040(3) 0.049(3) Uiso 1.00000 C
    Cc14 0.1331(14) 0.2217(9) 0.105(3) 0.049(3) Uiso 1.00000 C
    Hc10 0.4173(16) 0.1692(8) 0.211(3) 0.049(3) Uiso 1.00000 H
    Hc11 0.3549(12) 0.1039(9) -0.040(3) 0.049(3) Uiso 1.00000 H
    Hc12 0.1529(11) 0.1149(9) -0.236(3) 0.049(3) Uiso 1.00000 H
    Hc13 0.0064(14) 0.1782(9) -0.075(3) 0.049(3) Uiso 1.00000 H
    Hc14 0.0830(14) 0.2587(9) 0.113(3) 0.049(3) Uiso 1.00000 H
    Cc7 0.329(2) 0.2325(5) 0.5555(17) 0.049(3) Uiso 1.00000 C
    Cc8 0.386(2)   0.2699(9) 0.724(3) 0.049(3) Uiso 1.00000 C
    Hc7a 0.392(2) 0.2020(5) 0.5234(17) 0.049(3) Uiso 1.00000 H
    Hc7b 0.254(2) 0.2132(5) 0.6027(17) 0.049(3) Uiso 1.00000 H
    Hc8a 0.466(2)   0.2501(9) 0.779(3) 0.049(3) Uiso 1.00000 H
    Hc8b 0.324(2)   0.2738(9) 0.827(3) 0.049(3) Uiso 1.00000 H
    Hc8c 0.404(2)   0.3083(9) 0.669(3) 0.049(3) Uiso 1.00000 H
_geom_special_details     ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Na1 Ca2 . . 1.36(2) yes
    Na1 Ca6 . . 1.364(14) yes
    Na1 Ha1 . . 1.03 no
    Ca2 Na3 . . 1.370(19) yes
    Ca2 Oa2 . . 1.217(13) yes
    Na3 Ca4 . . 1.357(14) yes
    Na3 Ha3 . . 1.03 no
    Ca4 Cai5 . . 1.516(16) yes
    Ca4 Oa4 . . 1.211(19) yes
    Ca5 Ca6 . . 1.519(15) yes
    Ca5 Ca7 . . 1.554(18) yes
    Ca5 Ca9 . . 1.54(2) yes
    Ca6 Oa6 . . 1.234(19) yes
    Ca7 Ca8 . . 1.51(2) yes
    Ca7 Ha7a . . 1.01 no
    Ca7 Ha7b . . 1.01 no
    Ca8 Ha8a . . 1.01 no
    Ca8 Ha8b . . 1.01 no
    Ca8 Ha8c . . 1.01 no
    Ca9 Ca10 . . 1.39(2) yes
    Ca9 Ca14 . . 1.39(3) yes
    Ca10 Ca11 . . 1.39(2) yes
    Ca10 Ha10 . . 1.01 no
    Ca11 Ca12 . . 1.39(2) yes
    Ca11 Ha11 . . 1.01 no
    Ca12 Ca13 . . 1.393(19) yes
    Ca12 Ha12 . . 1.01 no
    Ca13 Ca14 . . 1.39(2) yes
    Ca13 Ha13 . . 1.01 no
    Ca14 Ha14 . . 1.01 no
    Nb1 Cb2 . . 1.372(17) yes
    Nb1 Cb6 . . 1.36(2) yes
    Nb1 Hb1 . . 1.03 no
    Cb2 Nb3 . . 1.38(2) yes
    Cbi2 Ob2 . . 1.22(2) yes
    Nbi3 Cb4 . . 1.37(2) yes
    Nb3 Hb3 . . 1.03 no
    Cb4 Cb5 . . 1.533(17) yes
    Cb4 Ob4 . . 1.22(2) yes
    Cb5 Cb6 . . 1.529(18) yes
    Cb5 Cb7 . . 1.542(17) yes
    Cb5 Cb9 . . 1.55(2) yes
    Cb6 Ob6 . . 1.230(15) yes
    Cb7 Cb8 . . 1.54(2) yes
    Cb7 Hb7a . . 1.01 no
    Cb7 Hb7b . . 1.01 no
    Cb8 Hb8a . . 1.01 no
    Cb8 Hb8b . . 1.01 no
    Cb8 Hb8c . . 1.01 no
    Cb9 Cb10 . . 1.39(2) yes
    Cb9 Cb4 . . 1.40(2) yes
    Cb10 Cb11 . . 1.40(3) yes
    Cb10 Hb10 . . 1.01 no
    Cb11 Cb12 . . 1.39(2) yes
    Cb11 Hb11 . . 1.01 no
    Cb12 Cb13 . . 1.39(2) yes
    Cb12 Hb12 . . 1.01 no
    Cb13 Cb14 . . 1.39(3) yes
    Cb13 Hb13 . . 1.01 no
    Cb14 Hb14 . . 1.01 no
    Nc1 Cc2 . . 1.39(3) yes
    Nc1 Cc6 . . 1.381(17) yes
    Nc1 Hc1 . . 1.03 no
    Cc2 Nc3 . . 1.38(2) yes
    Cc2 Oc2 . . 1.217(19) yes
    Nc3 Cc4 . . 1.375(17) yes
    Nc3 Hc3 . . 1.03 no
    Cc4 Cc5 . . 1.53(2) yes
    Cc4 Oc4 . . 1.22(2) yes
    Cc5 Cc6 . . 1.54(2) yes
    Cc5 Cc7 . . 1.554(15) yes
    Cc5 Cc9 . . 1.55(2) yes
    Cc6 Oc6 . . 1.22(3) yes
    Cc7 Cc8 . . 1.53(2) yes
    Cc7 Hc7a . . 1.01 no
    Cc7 Hc7b . . 1.01 no
    Cc8 Hc8a . . 1.01 no
    Cc8 Hc8b . . 1.01 no
    Cc8 Hc8c . . 1.01 no
    Cc9 Cc10 . . 1.39(3) yes
    Cc9 Cc14 . . 1.39(2) yes
    Cc10 Cc11 . . 1.38(3) yes
    Cc10 Hc10 . . 1.01 no
    Cc11 Cc12 . . 1.41(2) yes
    Cc11 Hc11 . . 1.01 no
    Cc12 Cc13 . . 1.40(3) yes
    Cc12 Hc12 . . 1.01 no
    Cc13 Cc14 . . 1.40(3) yes
    Cc13 Hc13 . . 1.01 no
    Cc14 Hc14 . . 1.01 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    Oa6 Ca13 3.48(2) . 1_554 yes
    Ob2 Cb10 3.41(2) . 2_556 yes
    Ob2 Cb11 3.39(2) . 2_556 yes
    Ob4 Ob4 3.38(2) . 2_555 yes
    Nc1 Oa2 3.16(2) . . yes
    Cc2 Oa2 3.40(3) . . yes
    Cc2 Oa2 3.47(3) . 1_554 yes
    Nc3 Oa2 3.40(3) . 1_554 yes
    Oc2 Na1 3.32(2) . . yes
    Oc2 Ca2 3.31(3) . 1_554 yes
    Oc2 Na3 3.44(2) . 1_554 yes
    Oc2 Oa2 3.17(2) . 1_554 yes
    Oc2 Oa6 3.43(2) . 2_566 yes
    Oc4 Ca10 3.25(2) . 2_666 yes
    Oc6 Ca12 3.22(2) . 2_567 yes
    Cc8 Oa2 3.49(2) . . yes
    Cc14 Ca12 3.47(2) . 2_566 yes
    Oc4 Cb13 3.20(2) . 2_656 yes
    Oc6 Cb11 3.14(2) . 2_556 yes
    Oc6 Cb12 3.35(2) . 2_556 yes
    Cc12 Ob2 3.34(3) . 1_554 yes
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Ca2 Na1 Ca6 . . . 123.8(10) yes
    Ca2 Na1 Ha1 . . . 119 no
    Ca6 Na1 Ha1 . . . 118 no
    Na1 Ca2 Na3 . . . 112.3(14) yes
    Na1 Ca2 Oa2 . . . 124.7(10) yes
    Na3 Ca2 Oa2 . . . 123.0(10) yes
    Ca2 Na3 Ca4 . . . 129.4(10) yes
    Ca2 Na3 Ha3 . . . 114 no
    Ca4 Na3 Ha3 . . . 116 no
    Na3 Ca4 Ca5 . . . 121.5(9) yes
    Na3 Ca4 Oa4 . . . 116.6(12) yes
    Ca5 Ca4 Oa4 . . . 121.9(13) yes
    Ca4 Ca5 Ca6 . . . 105.1(9) yes
    Ca4 Ca5 Ca7 . . . 103.4(9) yes
    Ca4 Ca5 Ca9 . . . 105.5(9) yes
    Ca6 Ca5 Ca7 . . . 109.6(9) yes
    Ca6 Ca5 Ca9 . . . 118.1(10) yes
    Ca7 Ca5 Ca9 . . . 113.5(10) yes
    Na1 Ca6 Ca5 . . . 126.1(9) yes
    Na1 Ca6 Oa6 . . . 118.1(12) yes
    Ca5 Ca6 Oa6 . . . 114.7(13) yes
    Ca5 Ca7 Ca8 . . . 113.9(11) yes
    Ca5 Ca7 Ha7a . . . 108 no
    Ca5 Ca7 Ha7b . . . 108 no
    Ca8 Ca7 Ha7a . . . 110 no
    Ca8 Ca7 Ha7b . . . 108 no
    Ha7a Ca7 Ha7b . . . 108 no
    Ca7 Ca8 Ha8a . . . 110 no
    Ca7 Ca8 Ha8b . . . 106 no
    Ca7 Ca8 Ha8c . . . 108 no
    Ha8a Ca8 Ha8b . . . 111 no
    Ha8a Ca8 Ha8c . . . 111 no
    Ha8b Ca8 Ha8c . . . 111 no
    Ca5 Ca9 Ca10 . . . 126.1(15) yes
    Ca5 Ca9 Ca14 . . . 112.0(15) yes
    Ca10 Ca9 Ca14 . . . 121.9(16) yes
    Ca9 Ca10 Ca11 . . . 116.4(15) yes
    Ca9 Ca10 Ha10 . . . 124 no
    Ca11 Ca10 Ha10 . . . 120 no
    Ca10 Ca11 Ca12 . . . 123.6(14) yes
    Ca10 Ca11 Ha11 . . . 120 no
    Ca12 Ca11 Ha11 . . . 117 no
    Ca11 Ca12 Ca13 . . . 115.0(13) yes
    Ca11 Ca12 Ha12 . . . 124 no
    Ca13 Ca12 Ha12 . . . 121 no
    Ca12 Ca13 Ca14 . . . 122.2(13) yes
    Ca12 Ca13 Ha13 . . . 121 no
    Ca14 Ca13 Ha13 . . . 117 no
    Ca9 Ca14 Ca13 . . . 118.1(16) yes
    Ca9 Ca14 Ha14 . . . 119 no
    Ca13 Ca14 Ha14 . . . 122 no
    Cb2 Nb1 Cb6 . . . 127.7(12) yes
    Cbi2 Nb1 Hb1 . . . 116 no
    Cbi6 Nb1 Hb1 . . . 116 no
    Nb1 Cb2 Nb3 . . . 115.8(13) yes
    Nb1 Cb2 Ob2 . . . 125.1(14) yes
    Nb3 Ci2 Ob2 . . . 113.6(16) yes
    Cb2 Nb3 Cb4 . . . 120.0(14) yes
    Cb2 Nb3 Hb3 . . . 120 no
    Cb4 Nb3 Hb3 . . . 120 no
    Nb3 Cb4 Cb5 . . . 119.9(12) yes
    Nb3 Cb4 Ob4 . . . 121.0(15) yes
    Cb5 Cb4 Ob4 . . . 116.4(14) yes
    Cb4 Cb5 Cb6 . . . 110.6(9) yes
    Cb4 Cb5 Cb7 . . . 107.2(10) yes
    Cb4 Cb5 Cb9 . . . 109.0(10) yes
    Cb6 Cb5 Cb7 . . . 108.8(10) yes
    Cb6 Cb5 Cb9 . . . 110.4(9) yes
    Cb7 Cb5 Cb9 . . . 110.9(10) yes
    Nb1 Cb6 Cb5 . . . 113.8(13) yes
    Nb1 Cb6 Ob6 . . . 125.5(12) yes
    Cb5 Cb6 Ob6 . . . 120.6(10) yes
    Cb5 Cb7 Cb8 . . . 110.9(14) yes
    Cb5 Cb7 Hb7a . . . 107 no
    Cb5 Cb7 Hb7b . . . 107 no
    Cb8 Cb7 Hb7a . . . 107 no
    Cb8 Cb7 Hb7b . . . 110 no
    Hb7a Cb7 Hb7b . . . 108 no
    Cb7 Cb8 Hb8a . . . 110 no
    Cb7 Cb8 Hb8b . . . 105 no
    Cb7 Cb8 Hb8c . . . 108 no
    Hb8a Cb8 Hb8b . . . 111 no
    Hb8a Cb8 Hb8c . . . 111 no
    Hb8b Cb8 Hb8c . . . 111 no
    Cb5 Cb9 Cb10 . . . 131.7(13) yes
    Cb5 Cb9 Cb14 . . . 110.9(14) yes
    Cb10 Cb9 Cb14 . . . 117.4(13) yes
    Cb9 Cb10 Cb11 . . . 123.1(14) yes
    Cb9 Cb10 Hb10 . . . 119 no
    Cb11 Cb10 Hb10 . . . 118 no
    Cb10 Cb11 Cb12 . . . 117.2(16) yes
    Cb10 Cb11 Hb11 . . . 123 no
    Cb12 Cb11 Hb11 . . . 120 no
    Cb11 Cb12 Cb13 . . . 119.1(11) yes
    Cb11 Cb12 Hb12 . . . 122 no
    Cb13 Cb12 Hb12 . . . 119 no
    Cb2 Cb13 Cb14 . . . 121.7(14) yes
    Cb12 Cb13 Hb13 . . . 119 no
    Cb14 Cb13 Hb13 . . . 119 no
    Cb9 Cb14 Cb13 . . . 119.3(16) yes
    Cb9 Cb14 Hb14 . . . 119 no
    Cb13 Cb14 Hb14 . . . 122 no
    Cc2 Nc1 Cc6 . . . 124.7(12) yes
    Cc2 Nc1 Hc1 . . . 118 no
    Cc6 Nc1 Hc1 . . . 118 no
    Nc1 Cc2 Nc3 . . . 119.6(15) yes
    Nc1 Cc2 Oc2 . . . 115.9(13) yes
    Nc3 Cc2 Oc2 . . . 123.5(14) yes
    Cc2 Nc3 Cc4 . . . 126.5(12) yes
    Cc2 Nc3 Hc3 . . . 117 no
    Cc4 Nc3 Hc3 . . . 117 no
    Nc3 Cc4 Cc5 . . . 114.3(10) yes
    Nc3 Cc4 Oc4 . . . 127.6(13) yes
    Cc5 Cc4 Oc4 . . . 118.1(12) yes
    Cc4 Cc5 Cc6 . . . 119.2(10) yes
    Cc4 Cc5 Cc7 . . . 113.8(10) yes
    Cc4 Cc5 Cc9 . . . 107.0(9) yes
    Cc6 Cc5 Cc7 . . . 103.4(11) yes
    Cc6 Cc5 Cc9 . . . 107.6(10) yes
    Cc7 Cc5 Cc9 . . . 104.9(10) yes
    Nc1 Cc6 Cc5 . . . 115.3(10) yes
    Nc1 Cc6 Oc6 . . . 120.6(14) yes
    Cc5 Cc6 Oc6 . . . 123.5(16) yes
    Cc5 Cc7 Cc8 . . . 116.2(10) yes
    Cc5 Cc7 Hc7a . . . 108 no
    Cc5 Cc7 Hc7b . . . 107 no
    Cc8 Cc7 Hc7a . . . 108 no
    Cc8 Cc7 Hc7b . . . 109 no
    Hc7a Cc7 Hc7b . . . 108 no
    Cc7 Cc8 Hc8a . . . 108 no
    Cc7 Cc8 Hc8b . . . 107 no
    Cc7 Cc8 Hc8c . . . 109 no
    Hc8a Cc8 Hci8b . . . 111 no
    Hc8a Cc8 Hci8c . . . 111 no
    Hc8b Cc8 Hc8c . . . 111 no
    Cc5 Cc9 Cc10 . . . 126.4(16) yes
    Cc5 Cc9 Cc14 . . . 115.5(15) yes
    Cc10 Cc9 Cc14 . . . 117.3(15) yes
    Cc9 Cc10 Cc11 . . . 121.8(18) yes
    Cc9 Cc10 Hc10 . . . 119 no
    Cc11 Cc10 Hc10 . . . 118 no
    Cc10 Cc11 Cc12 . . . 123.6(15) yes
    Cc10 Cc11 Hc11 . . . 118 no
    Cc12 Cc11 Hc11 . . . 118 no
    Cc11 Cc12 Cc13 . . . 111.6(13) yes
    Cc11 Cc12 Hc12 . . . 125 no
    Cc13 Cc12 Hc12 . . . 123 no
    Cc12 Cc13 Cc14 . . . 126.7(19) yes
    Cc12 Cc13 Hc13 . . . 117 no
    Cc14 Cc13 Hc13 . . . 115 no
    Cc9 Cc14 Cc13 . . . 118.2(17) yes
    Cc9 Cc14 Hc14 . . . 120 no
    Cc13 Cc14 Hc14 . . . 120 no
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Ca6 Na1 Ca2 Na3 . . . . 8(2) yes
    Ca6 Na1 Ca2 Oa2 . . . . -172.1(17) yes
    Ca2 Na1 Ca6 Ca5 . . . . -14(2) yes
    Ca2 Na1 Ca6 Oa6 . . . . 178.2(16) yes
    Na1 Ca2 Na3 Ca4 . . . . -6(3) yes
    Oa2 Ca2 Na3 Ca4 . . . . 174.5(17) yes
    Ca2 Na3 Ca4 Ca5 . . . . 8(3) yes
    Ca2 Na3 Ca4 Oa4 . . . . -175.5(17) yes
    Na3 Ca4 Ca5 Ca6 . . . . -10.4(18) yes
    Na3 Ca4 Ca5 Ca7 . . . . 115.2(16) yes
    Na3 Ca4 Ca5 Ca9 . . . . -125.4(15) yes
    Oa4 Ca4 Ca5 Ca6 . . . . 173.7(16) yes
    Oa4 Ca4 Ca5 Ca7 . . . . -60.7(19) yes
    Oa4 Ca4 Ca5 Ca9 . . . . 58.8(18) yes
    Ca4 Ca5 Ca6 Na1 . . . . 13.8(18) yes
    Ca4 Ca5 Ca6 Oa6 . . . . -178.3(14) yes
    Ca7 Cai5 Ca6 Na1 . . . . -103.5(17) yes
    Ca7 Ca5 Ca6 Oa6 . . . . 64.3(17) yes
    Ca9 Ca5 Ca6 Na1 . . . . -124.4(15) yes
    Ca9 Ca5 Ca6 Oa6 . . . . -67.8(16) yes
    Ca4 Ca5 Ca7 Ca8 . . . . 62.7(14) yes
    Ca6 Ca5 Ca7 Ca8 . . . . -49.0(15) yes
    Ca9 Ca5 Ca7 Ca8 . . . . 176.5(13) yes
    Ca4 Ca5 Ca9 Ca10 . . . . 81.9(19) yes
    Ca4 Ca5 Ca9 Ca14 . . . . -98.0(15) yes
    Ca6 Ca5 Ca9 Ca10 . . . . -161.0(16) yes
    Ca6 Ca5 Ca9 Ca14 . . . . 19.1(19) yes
    Ca7 Ca5 Ca9 Ca10 . . . . -31(2) yes
    Ca7 Ca5 Ca9 Ca14 . . . . 149.4(13) yes
    Ca5 Ca9 Ca10 Ca11 . . . . 175.8(15) yes
    Ca14 Ca9 Ca10 Ca11 . . . . -4(3) yes
    Ci5 Ci9 Ci14 Ca13 . . . . -174.2(14) yes
    Ca10 Ca9 Ca14 Ca13 . . . . 6(3) yes
    Ca9 Ca10 Ca11 Ca12 . . . . -9(3) yes
    Ca10 Ca11 Ca12 Ca13 . . . . 19(2) yes
    Ca11 Ca12 Ca13 Ca14 . . . . -17(2) yes
    Ca12 Ca13 Ca14 Ca9 . . . . 5(3) yes
    Cb6 Nb1 Cb2 Nb3 . . . . -25(3) yes
    Cb6 Nb1 Cb2 Ob2 . . . . -177.7(18) yes
    Cb2 Nb1 Cb6 Cb5 . . . . -2(3) yes
    Cb2 Nb1 Cb6 Ob6 . . . . -177.9(18) yes
    Nb1 Cb2 Nb3 Cb4 . . . . 22(2) yes
    Ob2 Cb2 Nb3 Cb4 . . . . 177.0(15) yes
    Cb2 Nb3 Cb4 Cb5 . . . . 7(2) yes
    Cb2 Nb3 Cb4 Ob4 . . . . 167.6(16) yes
    Nb3 Cb4 Cb5 Cb6 . . . . -32.1(18) yes
    Nb3 Cb4 Cb5 Cb7 . . . . 89.4(16) yes
    Nb3 Cb4 Cb5 Cb9 . . . . -150.5(14) yes
    Ob4 Cb4 Cb5 Cb6 . . . . 166.6(15) yes
    Ob4 Cb4 Cb5 Cb7 . . . . -71.9(17) yes
    Ob4 Cb4 Cb5 Cb9 . . . . 48.2(17) yes
    Cb4 Cb5 Cb6 Nb1 . . . . 28.4(18) yes
    Cb4 Cb5 Cb6 Ob6 . . . . -155.2(16) yes
    Cb7 Cb5 Cb6 Nb1 . . . . -92.3(16) yes
    Cb7 Cb5 Cb6 Ob6 . . . . 84.1(19) yes
    Cb9 Cb5 Cb6 Nb1 . . . . 145.8(14) yes
    Cb9 Cb5 Cb6 Ob6 . . . . -38(2) yes
    Cb4 Cb5 Cb7 Cb8 . . . . 56.5(16) yes
    Cb6 Cb5 Cb7 Cb8 . . . . -63.1(16) yes
    Cb9 Cb5 Cb7 Cb8 . . . . 175.3(13) yes
    Cb4 Cb5 Cb9 Cb10 . . . . -15(2) yes
    Cb4 Cb5 Cb9 Cb14 . . . . 166.7(13) yes
    Cb6 Cb5 Cb9 Cb10 . . . . 106(2) yes
    Cb6 Cb5 Cb9 Cb14 . . . . -71.6(16) yes
    Cb7 Cb5 Cb9 Cb10 . . . . -132.9(18) yes
    Cb7 Cb5 Cb9 Cb14 . . . . 49.0(16) yes
    Cb5 Cb9 Cb10 Cb11 . . . . 178.8(16) yes
    Cb14 Cb9 Cb10 Cb11 . . . . -3(3) yes
    Cb5 Cb9 Cb14 Cb13 . . . . 169.4(14) yes
    Cb10 Cb9 Cb14 Cb13 . . . . -9(3) yes
    Cb9 Cb10 Cb11 Cb12 . . . . 14(3) yes
    Cb10 Cb11 Cb12 Cb13 . . . . -13(2) yes
    Cb11 Cb12 Cb13 Cb14 . . . . 2(3) yes
    Cb12 Cb13 Cb14 Cb9 . . . . 10(3) yes
    Cc6 Nc1 Cc2 Nc3 . . . . 1(3) yes
    Cc6 Nc1 Cc2 Oc2 . . . . 170.4(19) yes
    Cc2 Nc1 Cc6 Cc5 . . . . 1(3) yes
    Cc2 Nc1 Cc6 Oc6 . . . . 172(2) yes
    Nc1 Cc2 Nc3 Cc4 . . . . -5(3) yes
    Oc2 Cc2 Nc3 Cc4 . . . . -174(2) yes
    Cc2 Nc3 Cc4 Cc5 . . . . 7(3) yes
    Cc2 Nc3 Cc4 Oc4 . . . . -172(2) yes
    Nc3 Cc4 Cc5 Cc6 . . . . -4.0(10)
                                  yes
    Nc3 Cc4 Cc5 Cc7 . . . . 118.0(16) yes
    Nc3 Cc4 Cc5 Cc9 . . . . -126.6(15) yes
    Oc4 Cc4 Cc5 Cc6 . . . . 175.0(17) yes
    Oc4 Cc4 Cc5 Cc7 . . . . -63(2) yes
    Oc4 Cc4 Cc5 Cc9 . . . . 53(2) yes
    Cc4 Cc5 Cc6 Nc1 . . . . 1(2) yes
    Cc4 Cc5 Cc6 Oc6 . . . . -169.9(18) yes
    Cc7 Cc5 Cc6 Nc1 . . . . -121.0(17) yes
    Cc7 Cc5 Cc6 Oc6 . . . . 68(2) yes
    Cc9 Cc5 Cc6 Nc1 . . . . 128.4(16) yes
    Cc9 Cc5 Cc6 Oc6 . . . . -42(2) yes
    Cc4 Cc5 Cc7 Cc8 . . . . 55.1(18) yes
    Cc6 Cc5 Cc7 Cc8 . . . . -75.7(16) yes
    Cc9 Cc5 Cc7 Cc8 . . . . 171.7(14) yes
    Cc4 Cc5 Cc9 Cc10 . . . . 62(2) yes
    Cc4 Cc5 Cc9 Cc14 . . . . -107.2(17) yes
    Cc6 Cc5 Cc9 Cc10 . . . . -168.4(18) yes
    Cc6 Cc5 Cc9 Cc14 . . . . 22(2) yes
    Cc7 Cc5 Cc9 Cc10 . . . . -59(2) yes
    Cc7 Cc5 Cc9 Cc14 . . . . 131.6(16) yes
    Cc5 Cc9 Cc10 Cc11 . . . . -168.8(16) yes
    Cc14 Cc9 Cc10 Cc11 . . . . 1(3) yes
    Cc5 Cc9 Cc14 Cc13 . . . . 177.0(15) yes
    Cc10 Cc9 Cc14 Cc13 . . . . 6(3) yes
    Cc9 Cc10 Cc11 Cc12 . . . . -6(3) yes
    Cc10 Cc11 Cc12 Cc13 . . . . 2(3) yes
    Cc11 Cc12 Cc13 Cc14 . . . . 5(3) yes
    Cc12 Cc13 Cc14 Cc9 . . . . -10(3) yes
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    Na1 Ha1 Oa6 . . 2_566 1.03 1.979(19) 2.964(19) 159.2(13) yes
    Na3 Ha3 Oa4 . . 2_667 1.03 1.95(2)   2.98(2)   172.6(15) yes
    Nb1 Hb1 Ob6 . . 2_656 1.03 1.87(2)   2.87(2)   161.8(14) yes
    Nb3 Hb3 Ob4 . . 2_555 1.03 1.92(2)   2.92(2)   161.6(16) yes
    Nc1 Hc1 Oa6 . . 2_566 1.03 2.041(19) 3.049(19) 165.5(13) yes
    Nc3 Hc3 Oa4 . . 2_666 1.03 2.10(2)   3.09(2)   160.3(14) yes
