
#=======================================================================
data_global
#=======================================================================
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
Crystal Impact GbR, Bonn, Germany.

Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Cl4 O7.61 Sb4 Zn3.61'
_chemical_formula_weight                 986.6
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_space_group_ssg_name                    'P21(\a0\g)0'
loop_
 _space_group_symop_ssg_id
 _space_group_symop_ssg_operation_algebraic
 1   x1,x2,x3,x4
 2   -x1+1/2,x2+1/2,-x3,-x4
_cell_length_a                           4.0634(6)
_cell_length_b                           17.163(2)
_cell_length_c                           10.4699(13)
_cell_angle_alpha                        90
_cell_angle_beta                         91.024(11)
_cell_angle_gamma                        90
_cell_volume                             730.06(16)

loop_
 _jana_cell_twin_matrix_id
 _jana_cell_twin_volume_fraction
 _jana_cell_twin_matrix_1_1
 _jana_cell_twin_matrix_1_2
 _jana_cell_twin_matrix_1_3
 _jana_cell_twin_matrix_2_1
 _jana_cell_twin_matrix_2_2
 _jana_cell_twin_matrix_2_3
 _jana_cell_twin_matrix_3_1
 _jana_cell_twin_matrix_3_2
 _jana_cell_twin_matrix_3_3
1 0.885(5)
1 0 0
0 1 0
0 0 1
2 0.115(5)
-1 0 0
0 1 0
0 0 1

_cell_modulation_dimension               1
loop_
 _cell_wave_vector_seq_id
 _cell_wave_vector_x
 _cell_wave_vector_y
 _cell_wave_vector_z
 1  0.203200  0.000000  0.360200
_cell_subsystems_number                  2
loop_
 _cell_subsystem_code
 _cell_subsystem_description
 _cell_subsystem_matrix_W_1_1
 _cell_subsystem_matrix_W_1_2
 _cell_subsystem_matrix_W_1_3
 _cell_subsystem_matrix_W_1_4
 _cell_subsystem_matrix_W_2_1
 _cell_subsystem_matrix_W_2_2
 _cell_subsystem_matrix_W_2_3
 _cell_subsystem_matrix_W_2_4
 _cell_subsystem_matrix_W_3_1
 _cell_subsystem_matrix_W_3_2
 _cell_subsystem_matrix_W_3_3
 _cell_subsystem_matrix_W_3_4
 _cell_subsystem_matrix_W_4_1
 _cell_subsystem_matrix_W_4_2
 _cell_subsystem_matrix_W_4_3
 _cell_subsystem_matrix_W_4_4
  1   '1-st subsystem'
    1 0 0 0
    0 1 0 0
    0 0 1 0
    0 0 0 1
  2   '2-nd subsystem'
    1 0 0 1
    0 1 0 0
    0 0 1 0
    0 0 0 1
_cell_formula_units_Z                    2

_cell_measurement_reflns_used            1865
_cell_measurement_theta_min              3.25
_cell_measurement_theta_max              33.56
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            4.4866
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     882

_exptl_absorpt_coefficient_mu            13.86
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           'multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min          0.555
_exptl_absorpt_correction_T_max          1

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'Enhance (Mo) X-ray Source'
_diffrn_radiation_wavelength             0.7107
_diffrn_radiation_monochromator          'graphite'
_diffrn_measurement_device               'four-cycle diffractometer'
_diffrn_measurement_device_type          'Xcalibur, Sapphire3'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         16.5467
_diffrn_measurement_method               'ω scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    39655
_diffrn_reflns_theta_min                 3.26
_diffrn_reflns_theta_max                 33.64
_diffrn_reflns_theta_full                15.85
_diffrn_measured_fraction_theta_max      0.71
_diffrn_measured_fraction_theta_full     0.88
_diffrn_reflns_av_R_equivalents          0.1486
_diffrn_reflns_av_sigmaI/netI            0.3211
_diffrn_reflns_limit_h_min               -6
_diffrn_reflns_limit_h_max               6
_diffrn_reflns_limit_k_min               -25
_diffrn_reflns_limit_k_max               25
_diffrn_reflns_limit_l_min               -16
_diffrn_reflns_limit_l_max               14
_diffrn_reflns_limit_index_m_1_min       -2
_diffrn_reflns_limit_index_m_1_max       2
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     22220
_reflns_number_gt                        3537
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0714
_refine_ls_wR_factor_gt                  0.0690
_refine_ls_R_factor_all                  0.3403
_refine_ls_wR_factor_ref                 0.1404
_refine_ls_goodness_of_fit_ref           1.13
_refine_ls_goodness_of_fit_gt            1.39
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 22220
_refine_ls_number_parameters             362
_refine_ls_number_restraints             0
_refine_ls_number_constraints            9
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0480
_refine_ls_shift/su_mean                 0.0091
_refine_diff_density_max                 9.13
_refine_diff_density_min                 -9.04
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Cl  0.1484  0.1585
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O   0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Sb -0.5866  1.5461
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Zn  0.2839  1.4301
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
 _atom_site_subsystem_code
  Cl1 Cl 0.0460(15) 0.2103(6) 0.1204(7) Uani 0.050(3) 2 1 d . . . 1
  Cl2 Cl 0.4936(16) -0.1164(3) -0.3890(7) Uani 0.026(2) 2 1 d . . . 1
  Cl3 Cl 0.5007(19) 0.3346(5) -0.1138(7) Uani 0.039(2) 2 1 d . . . 1
  Cl4 Cl 0.0111(17) 0.0035(5) -0.6193(6) Uani 0.035(2) 2 1 d . . . 1
  Sb1 Sb 0.5152(4) 0.047105 0.04790(13) Uani 0.0181(4) 2 1 d . . . 1
  Sb2 Sb 0.0103(4) -0.07013(15) -0.14630(18) Uani 0.0233(5) 2 1 d . . . 1
  Sb3 Sb 0.4838(5) 0.17714(10) -0.54292(14) Uani 0.0185(4) 2 1 d . . . 1
  Sb4 Sb -0.0023(5) 0.28686(14) -0.35697(16) Uani 0.0213(5) 2 1 d . . . 1
  O1 O 0.987(3) 0.0107(8) -0.2625(11) Uiso 0.0049(9) 2 1 d . . . 1
  O2 O 0.495(3) 0.0885(7) -0.4148(11) Uiso 0.0049(9) 2 1 d . . . 1
  O3 O -0.023(3) 0.2007(7) -0.2165(11) Uiso 0.0049(9) 2 1 d . . . 1
  O4 O 0.014(3) 0.0176(7) -0.0103(11) Uiso 0.0049(9) 2 1 d . . . 1
  O5 O 0.379(7) -0.0579(13) -0.107(2) Uiso 0.0049(9) 2 0.90(2) d . . . 1
  O6 O -0.001(5) 0.2107(11) -0.4986(17) Uiso 0.0049(9) 2 0.71(2) d . . . 1
  O7 O 0.495(3) 0.2593(7) -0.4093(11) Uiso 0.0049(9) 2 1 d . . . 1
  O8 O 0.514(3) 0.1188(8) -0.0905(12) Uiso 0.0049(9) 2 1 d . . . 1
  Zn1 Zn 0.0894(12) 0.2190(2) -0.0627(3) Uani 0.0272(11) 2 1 d . . . 2
  Zn2 Zn 0.4970(15) 0.1075(3) -0.2484(4) Uani 0.0205(6) 2 1 d . . . 2
  Zn3 Zn 0.9145(11) -0.0043(2) -0.4349(3) Uani 0.0210(9) 2 1 d . . . 2



loop_
 _atom_site_Fourier_wave_vector_seq_id
 _jana_atom_site_Fourier_wave_vector_q1_coeff
    1    1
    2    2

loop_
 _jana_atom_site_crenel_ortho_func_id
 _jana_atom_site_crenel_ortho_func_c
 _jana_atom_site_crenel_ortho_func_w
 _jana_atom_site_crenel_ortho_func_eps
 ? ? ? ?

loop_
 _atom_site_occ_Fourier_atom_site_label
 _atom_site_occ_Fourier_wave_vector_seq_id
 _atom_site_occ_Fourier_param_cos
 _atom_site_occ_Fourier_param_sin
 O5     1  -0.07(5)             0.17(5)
 O5     2  -0.37(6)             0.04(6)
 O6     1   0.17(4)             0.08(4)
 O6     2  -0.12(5)             0.01(5)

loop_
_jana_atom_site_occ_Legendre_atom_site_label
_jana_atom_site_occ_Legendre_param_order
_jana_atom_site_occ_Legendre_param_coeff
 ? ? ?

loop_
_jana_atom_site_occ_crenel_ortho_atom_site_label
_jana_atom_site_occ_crenel_ortho_param_order
_jana_atom_site_occ_crenel_ortho_id
_jana_atom_site_occ_crenel_ortho_param_coeff
 ? ? ? ?

loop_
_atom_site_occ_special_func_atom_site_label
_atom_site_occ_special_func_crenel_c
_atom_site_occ_special_func_crenel_w
 ? ? ?

loop_
 _atom_site_displace_Fourier_atom_site_label
 _atom_site_displace_Fourier_axis
 _atom_site_displace_Fourier_wave_vector_seq_id
 _atom_site_displace_Fourier_param_cos
 _atom_site_displace_Fourier_param_sin
 Cl1  x  1    -0.051(2)         0.056(2)
 Cl1  y  1    -0.0047(8)       -0.0104(8)
 Cl1  z  1     0.0263(10)       0.0217(10)
 Cl1  x  2     0.011(3)        -0.002(3)
 Cl1  y  2     0.0017(9)        0.0005(9)
 Cl1  z  2    -0.0080(11)       0.0046(11)
 Cl2  x  1    -0.046(2)        -0.092(2)
 Cl2  y  1     0.0180(5)       -0.0033(5)
 Cl2  z  1    -0.0163(10)      -0.0015(11)
 Cl2  x  2     0.004(3)        -0.020(3)
 Cl2  y  2    -0.0060(5)        0.0073(5)
 Cl2  z  2     0.0006(12)      -0.0060(12)
 Cl3  x  1     0.020(3)        -0.055(3)
 Cl3  y  1    -0.0119(7)       -0.0139(7)
 Cl3  z  1     0.0098(10)       0.0118(10)
 Cl3  x  2     0.024(3)         0.012(3)
 Cl3  y  2     0.0051(8)        0.0018(8)
 Cl3  z  2    -0.0022(11)       0.0118(11)
 Cl4  x  1     0.068(2)         0.037(2)
 Cl4  y  1     0.0012(7)       -0.0097(7)
 Cl4  z  1    -0.0165(9)        0.0251(8)
 Cl4  x  2    -0.024(3)         0.021(3)
 Cl4  y  2     0.0001(8)        0.0025(7)
 Cl4  z  2     0.0020(10)       0.0085(10)
 Sb1  x  1    -0.0010(5)        0.0086(5)
 Sb1  y  1     0.01043(15)      0.00765(17)
 Sb1  z  1     0.02543(19)      0.01722(19)
 Sb1  x  2     0.0170(5)       -0.0033(5)
 Sb1  y  2     0.00398(17)      0.00785(17)
 Sb1  z  2     0.0017(2)        0.0064(2)
 Sb2  x  1     0.0041(5)       -0.0267(5)
 Sb2  y  1     0.01203(16)      0.00088(15)
 Sb2  z  1     0.0093(3)        0.0012(3)
 Sb2  x  2     0.0079(6)       -0.0272(5)
 Sb2  y  2    -0.00295(17)     -0.00207(17)
 Sb2  z  2    -0.0018(3)        0.0019(3)
 Sb3  x  1    -0.0034(6)        0.0100(6)
 Sb3  y  1    -0.00065(13)      0.00162(13)
 Sb3  z  1    -0.0102(2)        0.0068(2)
 Sb3  x  2    -0.0017(6)        0.0006(6)
 Sb3  y  2     0.00237(14)     -0.00559(13)
 Sb3  z  2    -0.0020(2)        0.0127(2)
 Sb4  x  1    -0.0127(6)       -0.0136(7)
 Sb4  y  1    -0.00939(13)      0.00374(13)
 Sb4  z  1    -0.0082(2)        0.0018(2)
 Sb4  x  2    -0.0053(7)       -0.0082(7)
 Sb4  y  2     0.00263(14)     -0.00227(14)
 Sb4  z  2    -0.0006(2)        0.0007(2)
 O1   x  1     0.008(5)        -0.064(5)
 O1   y  1     0.0168(11)      -0.0069(11)
 O1   z  1     0.0175(16)      -0.0112(17)
 O1   x  2     0.011(6)        -0.070(5)
 O1   y  2    -0.0012(13)      -0.0005(12)
 O1   z  2     0.001(2)        -0.0054(19)
 O2   x  1    -0.037(4)        -0.044(4)
 O2   y  1    -0.0058(11)      -0.0057(10)
 O2   z  1    -0.0262(17)       0.0139(16)
 O2   x  2    -0.035(5)        -0.016(5)
 O2   y  2    -0.0005(12)       0.0053(12)
 O2   z  2     0.005(2)         0.003(2)
 O3   x  1     0.010(5)         0.008(5)
 O3   y  1    -0.0164(11)      -0.0009(11)
 O3   z  1    -0.0174(16)      -0.0009(17)
 O3   x  2     0.048(5)        -0.047(5)
 O3   y  2    -0.0040(12)       0.0052(13)
 O3   z  2    -0.0019(19)       0.0077(19)
 O4   x  1    -0.008(4)         0.002(4)
 O4   y  1    -0.0024(10)       0.0058(10)
 O4   z  1     0.0195(16)       0.0089(16)
 O4   x  2    -0.019(4)         0.022(4)
 O4   y  2    -0.0051(11)      -0.0001(12)
 O4   z  2     0.0015(18)       0.0035(18)
 O5   x  1    -0.178(11)       -0.117(9)
 O5   y  1    -0.005(2)        -0.0110(14)
 O5   z  1    -0.003(3)        -0.013(2)
 O5   x  2    -0.104(16)       -0.239(9)
 O5   y  2    -0.009(2)        -0.0199(16)
 O5   z  2    -0.013(3)        -0.018(3)
 O6   x  1    -0.098(8)        -0.050(7)
 O6   y  1    -0.0047(18)       0.0005(16)
 O6   z  1    -0.005(3)        -0.002(2)
 O6   x  2    -0.064(9)        -0.058(9)
 O6   y  2     0.0084(18)      -0.0065(18)
 O6   z  2    -0.003(3)        -0.004(3)
 O7   x  1    -0.023(4)        -0.028(4)
 O7   y  1    -0.0030(10)       0.0051(10)
 O7   z  1    -0.0070(17)       0.0081(17)
 O7   x  2    -0.011(5)        -0.008(5)
 O7   y  2     0.0055(11)      -0.0028(11)
 O7   z  2    -0.0094(19)       0.0150(18)
 O8   x  1    -0.035(5)         0.024(5)
 O8   y  1     0.0133(11)       0.0125(11)
 O8   z  1     0.0257(18)      -0.0035(18)
 O8   x  2     0.034(6)        -0.065(5)
 O8   y  2     0.0007(13)       0.0021(12)
 O8   z  2     0.013(2)        -0.003(2)
 Zn1  x  1    -0.0025(17)      -0.0050(15)
 Zn1  y  1    -0.0073(3)       -0.0043(3)
 Zn1  z  1     0.0092(4)        0.0032(4)
 Zn1  x  2     0.0323(18)      -0.0233(19)
 Zn1  y  2    -0.0005(3)       -0.0013(3)
 Zn1  z  2    -0.0001(4)       -0.0001(5)
 Zn2  x  1    -0.008(2)        -0.0043(8)
 Zn2  y  1    -0.0005(3)       -0.00103(17)
 Zn2  z  1     0.0001(5)       -0.0021(3)
 Zn2  x  2    -0.001(2)        -0.0664(10)
 Zn2  y  2     0.0001(3)        0.0005(2)
 Zn2  z  2     0.0008(5)       -0.0016(3)
 Zn3  x  1    -0.0117(16)      -0.0025(14)
 Zn3  y  1     0.0058(2)       -0.0045(3)
 Zn3  z  1    -0.0096(4)        0.0018(4)
 Zn3  x  2    -0.0487(16)      -0.0251(17)
 Zn3  y  2    -0.0003(3)       -0.0011(3)
 Zn3  z  2     0.0006(4)        0.0010(4)

loop_
_jana_atom_site_displace_Legendre_atom_site_label
_jana_atom_site_displace_Legendre_axis
_jana_atom_site_displace_Legendre_param_order
_jana_atom_site_displace_Legendre_param_coeff
 ? ? ? ?

loop_
_jana_atom_site_displace_crenel_ortho_atom_site_label
_jana_atom_site_displace_crenel_ortho_axis
_jana_atom_site_displace_crenel_ortho_id
_jana_atom_site_displace_crenel_ortho_param_order
_jana_atom_site_displace_crenel_ortho_param_coeff
 ? ? ? ? ?

loop_
_atom_site_displace_special_func_atom_site_label
_atom_site_displace_special_func_sawtooth_ax
_atom_site_displace_special_func_sawtooth_ay
_atom_site_displace_special_func_sawtooth_az
_atom_site_displace_special_func_sawtooth_c
_atom_site_displace_special_func_sawtooth_w
 ? ? ? ? ? ?

loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_U_Legendre_atom_site_label
_jana_atom_site_U_Legendre_tens_elem
_jana_atom_site_U_Legendre_param_order
_jana_atom_site_U_Legendre_param_coeff
 ? ? ? ?

loop_
_jana_atom_site_U_crenel_ortho_atom_site_label
_jana_atom_site_U_crenel_ortho_tens_elem
_jana_atom_site_U_crenel_ortho_id
_jana_atom_site_U_crenel_ortho_param_order
_jana_atom_site_U_crenel_ortho_param_coeff
 ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_ssg_symmetry_1
 _geom_bond_site_ssg_symmetry_2
 _geom_bond_distance_av
 _geom_bond_distance_min
 _geom_bond_distance_max
 _geom_bond_publ_flag
 ? ? ? ? ? ? ? ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_ssg_symmetry_1
 _geom_angle_site_ssg_symmetry_2
 _geom_angle_site_ssg_symmetry_3
 _geom_angle_av
 _geom_angle_min
 _geom_angle_max
 _geom_angle_publ_flag
 ? ? ? ? ? ? ? ? ? ?

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_ssg_symmetry_1
 _geom_torsion_site_ssg_symmetry_2
 _geom_torsion_site_ssg_symmetry_3
 _geom_torsion_site_ssg_symmetry_4
 _geom_torsion_av
 _geom_torsion_min
 _geom_torsion_max
 ? ? ? ? ? ? ? ? ? ? ?

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
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST


