#Franziska Fendt <Franziska.Fendt@chemie.uni-regensburg.de>
data_Rb6Sn8Zn_5NH3
#==============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author 
;
                Nikolaus Korber
                Institut  für Anorganische Chemie
                Universität Regensburg
                Universitätsstr.31
                93053 Regensburg 
                Deutschland
;           
_publ_contact_author_email     
'nikolaus.korber@chemie.uni-regensburg.de'
_publ_contact_author_fax          '+49 941 9431812'
_publ_contact_author_phone        '+49 941 9434448'
 
_publ_requested_journal              'Dalton Transactions' 

 
#===============================================================================
 
# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)
 
_journal_date_recd_electronic                 ?
 
_journal_date_to_coeditor                     ?
_journal_date_from_coeditor                   ?
_journal_date_accepted                        ?
 
_journal_date_printers_first                  ?
_journal_date_printers_final                  ?
_journal_date_proofs_out                      ?
_journal_date_proofs_in                       ?
 
_journal_coeditor_name                        ?
_journal_coeditor_code                        ?
_journal_coeditor_notes
;
;
 
_journal_techeditor_code                      ?
_journal_techeditor_notes
;
;
 
_journal_coden_ASTM                           ?
_journal_name_full                            ?
_journal_year                                 ?
_journal_volume                               ?
_journal_issue                                ?
_journal_page_first                           ?
_journal_page_last                            ?
 
 
_journal_suppl_publ_number                    ?
_journal_suppl_publ_pages                     ?
 
 
#===============================================================================
 

# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
;
 ?
;
loop_
_publ_author_name
_publ_author_address
          'Fendt, Franziska'
;         Institut für Anorganische Chemie
          Universität Regensburg
          Universitätsstr.31
          93053 Regensburg
          Deutschland
;          
	  'Koch, Carina'
;         Insitut für Organische Chemie
          Universität Regensburg
          Universitätsstr.31
          93053 Regensburg
          Deutschland
;
          'Gaertner, Stefanie'
;         Insitut für Anorganische Chemie
          Universität Regensburg
          Universitätsstr.31
          93053 Regensburg
          Deutschland
;
          'Korber, Nikolaus'
;         Insitut für Anorganische Chemie
          Universität Regensburg
          Universitätsstr.31
          93053 Regensburg
          Deutschland
;
 
#===============================================================================
 
# 4. TEXT
 
_publ_section_synopsis
;
 ?
;
_publ_section_abstract
;
 ?
;
 
# Insert blank lines between paragraphs
 
_publ_section_comment
;
 ?
;
_publ_section_exptl_prep
;
 ?
;
_publ_section_exptl_refinement
;
For one ammonia molecule the hydrogen atoms could be directly located 
in the fourier maps. For one disordered ammonia molecule no Hydrogen 
atoms could be located and geometrical construction is regarded as
senseless. For the remaining ammonia molecules hydrogen atoms 
were constructed in geometrically senseful positions. 
;
 
# Insert blank lines between references
 
_publ_section_references
;
 Altomare, A.; Cascarano, G. L.; Giacovazzo, C.; Guagliardi, A. (1993) 
 J. Appl. Cryst. 26, 343-350.

 Clark, R. C., Reid, J. S. (1995). Acta Cryst. A51, 887-897.

 Cosier, J., Glazer, A.M. (1986). J. Appl. Cryst. 19, 105-107.

 Sheldrick, G. M. (2008) Acta Cryst., A64, 112-122.
 
 L. J. Farrugia, J. Appl. Cryst (1999), 32, 837. Sluis, P. van der & 
Spek, A.L. (1990). Acta Cryst. A46, 194-201.
 
 Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.

 Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; 
Puschmann, H. (2009). J. Appl. Cryst., 42, 339-341.
 
;
_publ_section_acknowledgements
;
;
_publ_section_figure_captions
; View of the title compound with the atom numbering scheme.
Displacement ellipsoids for non-H atoms are drawn at the 50% probability level.
;
 
#===============================================================================
# 5. CHEMICAL DATA
 
_chemical_name_systematic
;
;
_chemical_formula_sum
 'H15 N5 Rb6 Sn8 Zn'
_chemical_formula_weight                        1612.88 
_chemical_compound_source                    'see text'
 
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 H   H    0.0000    0.0000
' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 N   N    0.0061    0.0033
' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb  Rb   -0.9393    2.9676
' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn  Sn   -0.6537    1.4246
' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn  Zn    0.2839    1.4301
' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
#=============================================================================== 
# 6. CRYSTAL DATA
 
_symmetry_cell_setting                 Monoclinic
_symmetry_space_group_name_Hall      '-I 2y'
_symmetry_space_group_name_H-M       'I 2/m'
_symmetry_Int_Tables_number                 12
 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 -x,y,-z
   3 -x,-y,-z
   4 x,-y,z
   5 1/2+x,1/2+y,1/2+z
   6 1/2-x,1/2+y,1/2-z
   7 1/2-x,1/2-y,1/2-z
   8 1/2+x,1/2-y,1/2+z
 
_cell_length_a                          19.7142(3)
_cell_length_b                           7.8248(1)
_cell_length_c                          21.0029(3)
_cell_angle_alpha                               90
_cell_angle_beta                        105.632(2)
_cell_angle_gamma                               90
_cell_volume                            3120.06(8)
_cell_formula_units_Z                    4
_cell_measurement_temperature          123
_cell_measurement_reflns_used        ?
_cell_measurement_theta_min          ?
_cell_measurement_theta_max          ?
_cell_special_details
;
;
 
_exptl_crystal_description                   'block'
_exptl_crystal_colour                        'red'
 
_exptl_crystal_size_max                            0.1232
_exptl_crystal_size_mid                            0.0576
_exptl_crystal_size_min                            0.0214
_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            3.434
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                      2796
_exptl_absorpt_coefficient_mu           16.339
_exptl_absorpt_correction_T_min                   0.48830
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            'multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
; 

 
#===============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
;
;
_diffrn_ambient_temperature            123(1)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_probe              'x-ray'
_diffrn_radiation_type               'MoK\a'
_diffrn_radiation_source 'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
 
_diffrn_measurement_device_type 'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method 'ω scans'
_diffrn_detector_area_resol_mean 7.9851
 
# number of measured reflections (redundant set)
_diffrn_reflns_number                26678
_diffrn_reflns_av_R_equivalents       0.0347
_diffrn_reflns_av_sigmaI/netI        ?
_diffrn_reflns_limit_h_min             -24
_diffrn_reflns_limit_h_max              24
_diffrn_reflns_limit_k_min              -9
_diffrn_reflns_limit_k_max               9
_diffrn_reflns_limit_l_min             -26
_diffrn_reflns_limit_l_max              26
_diffrn_reflns_theta_min              3.10
_diffrn_reflns_theta_max             26.40
_diffrn_reflns_theta_full            26.40
_diffrn_measured_fraction_theta_max  0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_reduction_process
;
;
 
# number of unique reflections
_reflns_number_total                    3416
# number of observed reflections (> n sig(I))
_reflns_number_gt                       3162
_reflns_threshold_expression         I>2σ(I)
 
_computing_data_collection           ?
_computing_cell_refinement           ?
_computing_data_reduction            ?
_computing_structure_solution        ?
_computing_structure_refinement               'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics        ?
_computing_publication_material      'PLATON (Spek, 2003)'
 
#===============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details              
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type               full
_refine_ls_weighting_scheme          'calc'
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0213P)²+32.2784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary        'direct'
_atom_sites_solution_secondary      'difmap'
_atom_sites_solution_hydrogens      'geom'
 
 
# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment       'mixed'
 
_refine_ls_extinction_method         'none'
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack      .
_refine_ls_number_reflns                  3416
_refine_ls_number_parameters               132
_refine_ls_number_restraints                 0
_refine_ls_number_constraints        ?
_refine_ls_R_factor_all                 0.0228
_refine_ls_R_factor_gt                  0.0198
_refine_ls_wR_factor_ref                0.0520
_refine_ls_wR_factor_gt                 0.0508
_refine_ls_goodness_of_fit_ref           1.052
_refine_ls_restrained_S_all              1.052
_refine_ls_shift/su_max                  0.002
_refine_ls_shift/su_mean                 0.000
_refine_diff_density_max                 2.044
_refine_diff_density_min                -0.887
_refine_diff_density_rms                 0.156
 
#===============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
 
_atom_site_disorder_assembly
_atom_site_disorder_group
 
Sn04 Sn Uani 0.66397(2) 0.00000 0.14159(2) 1.000 0.0172(1) . . . .
Sn02 Sn Uani 0.48552(2) -0.50000 0.23844(2) 1.000 0.0168(1) . . . .
Sn03 Sn Uani 0.36543(2) -0.50000 0.29134(2) 1.000 0.0161(1) . . . .
Sn01 Sn Uani 0.48594(1) 0.30741(4) 0.36446(1) 1.000 0.0145(1) . . . .
Sn05 Sn Uani 0.72250(1) 0.30429(4) 0.38612(1) 1.000 0.0139(1) . . . .
Sn06 Sn Uani 0.81540(2) -0.50000 0.49156(2) 1.000 0.0151(1) . . . .
Zn1 Zn Uani 0.60008(3) -0.50000 0.34796(3) 1.000 0.0116(2) d S . .
N03 N Uani 0.4012(5) 0.00000 0.4868(4) 1.000 0.059(3) d S . .
N02 N Uani 0.2300(2) -0.2542(6) 0.3639(2) 1.000 0.0237(12) d . . .
N01 N Uani 0.4388(3) 0.00000 0.1866(3) 1.000 0.0291(19) d S . .
N4A N Uani 0.6062(7) -0.50000 0.0217(14) 0.50(10) 0.020(6) d SP . .
N4B N Uani 0.5976(7) -0.50000 0.0575(12) 0.50(10) 0.017(5) d SP . .
Rb01 Rb Uani 0.58652(3) 0.00000 0.28525(3) 1.000 0.0150(2) . . . .
Rb02 Rb Uani 0.33234(3) 0.00000 0.32606(4) 1.000 0.0235(2) . . . .
Rb03 Rb Uani 0.67859(3) -0.50000 0.20650(3) 1.000 0.0173(2) . . . .
Rb4B Rb Uani 0.773(2) 0.00000 0.5320(10) 0.52(16) 0.043(4) d SP . .
Rb5 Rb Uani 0.48785(4) -0.23123(12) 0.07888(5) 0.500 0.0195(3) d P . .
Rb6 Rb Uani 0.37206(4) -0.50000 0.47736(4) 1.000 0.0406(3) d S . .
Rb4A Rb Uani 0.7508(10) 0.00000 0.5247(5) 0.48(16) 0.0251(15) d SP . .
H03A H Uiso 0.43400 -0.05380 0.47040 0.500 0.0740 d P . .
H4AA H Uiso 0.60340 0.05590 0.47690 0.500 0.0740 d P . .
H03B H Uiso 0.41490 -0.10960 0.49730 0.500 0.0740 d P . .
H02A H Uiso 0.25210 -0.31840 0.34200 1.000 0.05(2) d . . .
H4AB H Uiso 0.79820 0.33620 0.61620 1.000 0.040(17) d . . .
H02B H Uiso 0.19410 -0.21310 0.33010 1.000 0.06(2) d . . .
H01B H Uiso 0.44040 -0.01230 0.23020 0.500 0.0740 d P . .
H01A H Uiso 0.43290 -0.10440 0.16690 0.500 0.0740 d P . .
H01C H Uiso 0.40120 -0.06790 0.16690 0.500 0.0740 d P . .
 
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn04 0.0123(2) 0.0243(3) 0.0172(2) 0.0000 0.0078(2) 0.0000
Sn02 0.0165(2) 0.0236(2) 0.0110(2) 0.0000 0.0051(2) 0.0000
Sn03 0.0102(2) 0.0195(2) 0.0176(2) 0.0000 0.0020(2) 0.0000
Sn01 0.0138(2) 0.0107(2) 0.0196(2) 0.0036(1) 0.0055(1) 0.0002(1)
Sn05 0.0124(1) 0.0092(2) 0.0189(2) -0.0014(1) 0.0024(1) -0.0006(1)
Sn06 0.0155(2) 0.0173(2) 0.0107(2) 0.0000 0.0007(2) 0.0000
Zn1 0.0073(3) 0.0154(4) 0.0124(3) 0.0000 0.0034(3) 0.0000
N03 0.071(6) 0.045(5) 0.044(5) 0.0000 -0.012(4) 0.0000
N02 0.028(2) 0.022(2) 0.023(2) 0.0038(19) 0.0102(19) -0.0008(19)
N01 0.018(3) 0.036(4) 0.029(3) 0.0000 -0.001(3) 0.0000
N4A 0.020(6) 0.021(7) 0.022(14) 0.0000 0.011(6) 0.0000
N4B 0.024(6) 0.019(6) 0.013(11) 0.0000 0.013(6) 0.0000
Rb01 0.0144(3) 0.0145(3) 0.0169(3) 0.0000 0.0058(2) 0.0000
Rb02 0.0181(3) 0.0151(3) 0.0386(4) 0.0000 0.0097(3) 0.0000
Rb03 0.0210(3) 0.0165(3) 0.0161(3) 0.0000 0.0080(2) 0.0000
Rb4B 0.089(10) 0.0177(12) 0.037(3) 0.0000 0.042(5) 0.0000
Rb5 0.0136(4) 0.0178(4) 0.0239(5) 0.0027(4) -0.0003(3) 0.0007(3)
Rb6 0.0200(4) 0.0881(7) 0.0151(3) 0.0000 0.0072(3) 0.0000
Rb4A 0.049(4) 0.0127(12) 0.0221(19) 0.0000 0.024(2) 0.0000
 
#===============================================================================
 
# 10. MOLECULAR GEOMETRY
 
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
 
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Sn04    Sn05      2.8974(5)                     .     6_645                 yes
 Sn04    Sn06      2.9324(6)                     .     6_655                 yes
 Sn04    Sn05      2.8974(5)                     .     7_655                 yes
 Sn02    Sn03      2.8735(6)                     .       .                   yes
 Sn02    Zn1       2.7554(7)                     .       .                   yes
 Sn02    Sn01      3.0439(5)                     .     1_545                 yes
 Sn02    Sn01      3.0439(5)                     .     4_555                 yes
 Sn03    Sn01      2.8822(5)                     .     1_545                 yes
 Sn03    Sn01      2.8822(5)                     .     4_555                 yes
 Sn01    Zn1       2.8063(6)                     .     1_565                 yes
 Sn01    Sn01      3.0140(4)                     .     4_565                 yes
 Sn05    Sn06      2.9013(5)                     .     1_565                 yes
 Sn05    Zn1       2.7874(6)                     .     1_565                 yes
 Sn05    Sn05      3.0628(4)                     .     4_565                 yes
 Rb01    Sn01      3.7768(5)
 Rb01    Sn02      4.3798(3)
 Rb01    Sn04      3.7307(7) 
 Rb01    Sn05      3.7793(6)
 Rb02    Sn01      3.7801(6)
 Rb02    Sn03      4.0645(2)
 Rb03    Sn02      4.0389(7)
 Rb03    Sn04      4.1276(2)
 Rb4A    Sn05      3.685(7)
 Rb4A    Sn06      4.230(6)
 Rb4B    Sn05      3.795(17)
 Rb4B    Sn06      4.137(8)
 Rb5     Sn02      3.9671(10)
 Rb5     Sn04      3.8209(9)
 Rb6     Sn03      3.8736(8)
 N01     Rb01      3.085(6)
 N01     Rb02      4.036(7)
 N01     Rb5       3.242(6)
 N02     Rb02      3.087(4)
 N02	 Rb4B	   2.967(9)
 N02     Rb6       3.691(4)
 N03     Rb02      3.282(8)
 N03     Rb6       3.9515(13)
 N4A     Rb03      3.76(3)
 N4A     Rb4B      2.90(4)
 N4A     Rb5       3.580(19)
 N4B     Rb03      3.11(2)
 N4B     Rb4B      3.56(4)
 N4B     Rb5       3.135(14)
 N03     H03A         0.9100                     .       .                   no
 N03     H03B         0.9100                     .       .                   no
 N03     H4AA         0.9000                     .     2_656                 no
 N03     H4AA         0.9000                     .     3_656                 no
 N03     H03A         0.9100                     .     4_555                 no
 N03     H03B         0.9100                     .     4_555                 no
 N02     H02A         0.8700                     .       .                   no
 N02     H02B         0.9200                     .       .                   no
 N02     H4AB         1.0100                     .     3_656                 no
 N01     H01B         0.9100                     .       .                   no
 N01     H01A         0.9100                     .       .                   no
 N01     H01C         0.9200                     .       .                   no
 N01     H01B         0.9100                     .     4_555                 no
 N01     H01A         0.9100                     .     4_555                 no
 N01     H01C         0.9200                     .     4_555                 no
 N4A     N4B         0.81(3)                     .       .                   yes
 
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 Sn05    Sn04    Sn06       59.69(1)           6_645     .     6_655         yes
 Sn05    Sn04    Sn05       63.81(1)           6_645     .     7_655         yes
 Sn05    Sn04    Sn06       59.69(1)           7_655     .     6_655         yes
 Sn03    Sn02    Zn1       104.63(2)             .       .       .           yes
 Sn03    Sn02    Sn01       58.21(1)             .       .     1_545         yes
 Sn03    Sn02    Sn01       58.21(1)             .       .     4_555         yes
 Sn01    Sn02    Zn1        57.62(1)           1_545     .       .           yes
 Sn01    Sn02    Zn1        57.62(1)           4_555     .       .           yes
 Sn01    Sn02    Sn01       59.35(1)           1_545     .     4_555         yes
 Sn02    Sn03    Sn01       63.86(1)             .       .     1_545         yes
 Sn02    Sn03    Sn01       63.86(1)             .       .     4_555         yes
 Sn01    Sn03    Sn01       63.05(1)           1_545     .     4_555         yes
 Sn02    Sn01    Sn03       57.93(1)           1_565     .     1_565         yes
 Sn02    Sn01    Zn1        56.02(2)           1_565     .     1_565         yes
 Sn02    Sn01    Sn01       60.33(1)           1_565     .     4_565         yes
 Sn03    Sn01    Zn1       103.10(1)           1_565     .     1_565         yes
 Sn03    Sn01    Sn01       58.48(1)           1_565     .     4_565         yes
 Sn01    Sn01    Zn1        57.52(1)           4_565     .     1_565         yes
 Sn06    Sn05    Zn1       104.42(1)           1_565     .     1_565         yes
 Sn05    Sn05    Sn06       58.14(1)           4_565     .     1_565         yes
 Sn04    Sn05    Sn06       60.76(1)           6_655     .     1_565         yes
 Sn05    Sn05    Zn1        56.68(1)           4_565     .     1_565         yes
 Sn04    Sn05    Zn1       107.92(1)           6_655     .     1_565         yes
 Sn04    Sn05    Sn05       58.09(1)           6_655     .     4_565         yes
 Sn05    Sn06    Sn05       63.72(1)           1_545     .     4_555         yes
 Sn04    Sn06    Sn05       59.56(1)           6_645     .     1_545         yes
 Sn04    Sn06    Sn05       59.56(1)           6_645     .     4_555         yes
 Sn02    Zn1     Sn01       66.36(2)             .       .     1_545         yes
 Sn02    Zn1     Sn05      133.75(2)             .       .     1_545         yes
 Sn02    Zn1     Sn01       66.36(2)             .       .     4_555         yes
 Sn02    Zn1     Sn05      133.75(2)             .       .     4_555         yes
 Sn01    Zn1     Sn05      109.30(1)           1_545     .     1_545         yes
 Sn01    Zn1     Sn01       64.96(2)           1_545     .     4_555         yes
 Sn01    Zn1     Sn05      157.00(3)           1_545     .     4_555         yes
 Sn01    Zn1     Sn05      157.00(3)           4_555     .     1_545         yes
 Sn05    Zn1     Sn05       66.65(2)           1_545     .     4_555         yes
 Sn01    Zn1     Sn05      109.30(1)           4_555     .     4_555         yes
 H03A    N03     H03B          57.00             .       .       .           no
 H03A    N03     H4AA         142.00             .       .     2_656         no
 H03A    N03     H4AA         110.00             .       .     3_656         no
 H03A    N03     H03A          55.00             .       .     4_555         no
 H03A    N03     H03B         109.00             .       .     4_555         no
 H4AA    N03     H03B         110.00           2_656     .       .           no
 H4AA    N03     H03B          55.00           3_656     .       .           no
 H03A    N03     H03B         109.00           4_555     .       .           no
 H03B    N03     H03B         142.00             .       .     4_555         no
 H4AA    N03     H4AA          58.00           2_656     .     3_656         no
 H03A    N03     H4AA         110.00           4_555     .     2_656         no
 H4AA    N03     H03B          55.00           2_656     .     4_555         no
 H03A    N03     H4AA         142.00           4_555     .     3_656         no
 H4AA    N03     H03B         110.00           3_656     .     4_555         no
 H03A    N03     H03B          57.00           4_555     .     4_555         no
 H02A    N02     H02B         101.00             .       .       .           no
 H02A    N02     H4AB         105.00             .       .     3_656         no
 H4AB    N02     H02B          98.00           3_656     .       .           no
 H01B    N01     H01A         109.00             .       .       .           no
 H01B    N01     H01C         101.00             .       .       .           no
 H01B    N01     H01B          12.00             .       .     4_555         no
 H01B    N01     H01A         121.00             .       .     4_555         no
 H01B    N01     H01C         109.00             .       .     4_555         no
 H01A    N01     H01C          44.00             .       .       .           no
 H01B    N01     H01A         121.00           4_555     .       .           no
 H01A    N01     H01A         128.00             .       .     4_555         no
 H01A    N01     H01C         109.00             .       .     4_555         no
 H01B    N01     H01C         109.00           4_555     .       .           no
 H01A    N01     H01C         109.00           4_555     .       .           no
 H01C    N01     H01C          71.00             .       .     4_555         no
 H01B    N01     H01A         109.00           4_555     .     4_555         no
 H01B    N01     H01C         101.00           4_555     .     4_555         no
 H01A    N01     H01C          44.00           4_555     .     4_555         no
 
# Loop Mechanism for Extra Tables(s)
 
#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'
 
 
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?
 
 
#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?
 
 
#
#_geom_table_footnote_A
#;
# ?
#;
 
 
#
#_geom_table_footnote_B
#;
# ?
#;
 
 
#
#_geom_table_footnote_A
#;
# ?
#;
 
 
#
#_geom_table_footnote_B
#;
# ?
#;
 
_iucr_refine_instruction_details
;
;
 
#===END
