data_PKF_1180_08012024_a

_audit_update_record
;
2024-03-11 # Formatted by publCIF

;
_publcif_datablock.id '{c1c09fc9-fd71-46a0-9905-0030c968b25c}'

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section 
;
Introduction
; 
;

;
 section 
;
Experimental
; 
;

;
 subsection 
;
Synthesis and crystallization
; 
;

;
 subsection 
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;

 section 
;
Results and discussion
; 
;

;
# publcif _publ_body_element loop end
# start Validation Reply Form
_vrf_PLAT430_PKF_1180_08012024_a
;
PROBLEM: Short Inter D...A Contact N9_5 ..N9_5 . 2.26 Ang.
RESPONSE: N9_5 occupies split position (50% occupation in each cell)
;
# end Validation Reply Form

_publ_contact_author_name        'Kevin Maximilian Frankiewicz'
_publ_contact_author_address     
;Chair of Inorganic Chemistry with Focus on Novel Materials
Technical University of Munich
Lichtenbergstraße 4
85748 Garching
;
_publ_contact_author_email       kevin.frankiewicz@tum.de
_publ_contact_author_phone       '089 289 13131'
loop_
_publ_author_name
_publ_author_address
'Frankiewicz, Kevin Maximilian'
;Chair of Inorganic Chemistry with Focus on Novel Materials
Technical University of Munich
Lichtenbergstraße 4
85748 Garching
;
_audit_creation_method           
;FinalCif V132 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_publ_section_references         
;
Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8. Sheldrick, G.M.
(2015). Acta Cryst. C71, 3-8.
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C54 H120.67 K3 N14.50 O18 Si9'
_chemical_formula_moiety         
'3(C18 H36 K N2 O6), H0.67 Si9, 4(H3 N), 4.5(N)'
_chemical_formula_weight         1631.36
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.110(3)
_cell_length_b                   15.150(3)
_cell_length_c                   22.900(5)
_cell_angle_alpha                80.10(3)
_cell_angle_beta                 84.80(3)
_cell_angle_gamma                66.50(3)
_cell_volume                     4421.1(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    70126
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      34.26
_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method 
'Recrystallisation from ammonia via evaporation of Et2O at -40 degree Celcius'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2764
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_type              ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_detector                 'DECTRIS PILATUS 300K'
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_reflns_number            85391
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_theta_min         2.425
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25770
_reflns_number_gt                19279
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k'
_computing_publication_material  ?
_refine_special_details          
;[Si9H]3- unit shows orientational disorder. Proton of the main orientation 
(Si1A-H) was refined. Refinement of the protons of the minor orientations 
(Si2A-H, Si3A-H) was not possible. N9_5 shows splitting (50% occupation in each 
cell).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+1.8725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         25770
_refine_ls_number_parameters     947
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1A_1 Si 0.27949(11) -0.1215(2) 0.74996(4) 0.0278(4) Uani 0.671(9) 1 d . . P A
1
H1_1 H 0.271(3) -0.015(3) 0.7450(18) 0.061(12) Uiso 0.671(9) 1 d . . P A 1
Si1B_1 Si 0.2672(2) -0.0877(4) 0.75205(10) 0.0309(6) Uiso 0.329(9) 1 d . . P A
.
Si2A_1 Si 0.3592(6) -0.2447(4) 0.8002(4) 0.0356(12) Uiso 0.192(10) 1 d . . P A
.
Si2B_1 Si 0.38120(13) -0.25518(8) 0.81654(10) 0.0347(3) Uani 0.808(10) 1 d . .
P A .
Si3A_1 Si 0.3460(6) -0.3109(10) 0.7385(3) 0.0296(15) Uiso 0.137(11) 1 d . . P A
.
Si3B_1 Si 0.35218(6) -0.3405(2) 0.73574(4) 0.0294(3) Uani 0.863(11) 1 d . . P A
.
Si4_1 Si 0.24045(5) -0.18365(4) 0.67364(2) 0.03403(11) Uani 1 1 d . . . . .
Si5_1 Si 0.10146(4) -0.10278(4) 0.74497(2) 0.03134(11) Uani 1 1 d . . . . .
Si6_1 Si 0.19831(4) -0.15284(3) 0.84526(2) 0.02928(10) Uani 1 1 d . . . . .
Si7_1 Si 0.26279(4) -0.34093(4) 0.83285(2) 0.03295(11) Uani 1 1 d . . . . .
Si8_1 Si 0.16589(4) -0.29036(4) 0.73243(2) 0.03065(11) Uani 1 1 d . . . . .
Si9_1 Si 0.08324(4) -0.22669(4) 0.82382(3) 0.03691(12) Uani 1 1 d . . . . .
N1_2 N 0.19035(12) 0.31723(10) 0.51485(6) 0.0300(3) Uani 1 1 d . . . . .
N2_2 N 0.35908(11) -0.00784(10) 0.36333(6) 0.0259(3) Uani 1 1 d . . . . .
O1_2 O 0.32102(10) 0.32591(9) 0.40810(5) 0.0295(3) Uani 1 1 d . . . . .
O2_2 O 0.42637(10) 0.15635(8) 0.35258(5) 0.0270(2) Uani 1 1 d . . . . .
O3_2 O 0.05882(10) 0.25105(10) 0.45532(6) 0.0358(3) Uani 1 1 d . . . . .
O4_2 O 0.14121(10) 0.12082(9) 0.37033(6) 0.0318(3) Uani 1 1 d . . . . .
O5_2 O 0.31296(9) 0.11181(8) 0.56254(5) 0.0264(2) Uani 1 1 d . . . . .
O6_2 O 0.35555(9) -0.03971(8) 0.49198(5) 0.0265(2) Uani 1 1 d . . . . .
C1_2 C 0.20763(18) 0.40330(13) 0.48427(9) 0.0388(5) Uani 1 1 d . . . . .
H1A_2 H 0.198643 0.447598 0.513333 0.047 Uiso 1 1 calc R U . . .
H1B_2 H 0.154385 0.438261 0.453869 0.047 Uiso 1 1 calc R U . . .
C2_2 C 0.31275(18) 0.38003(14) 0.45482(8) 0.0368(4) Uani 1 1 d . . . . .
H2A_2 H 0.322246 0.440995 0.438652 0.044 Uiso 1 1 calc R U . . .
H2B_2 H 0.367075 0.341460 0.484107 0.044 Uiso 1 1 calc R U . . .
C3_2 C 0.41756(14) 0.30677(13) 0.37658(8) 0.0307(4) Uani 1 1 d . . . . .
H3A_2 H 0.475103 0.269089 0.404039 0.037 Uiso 1 1 calc R U . . .
H3B_2 H 0.423924 0.368946 0.359746 0.037 Uiso 1 1 calc R U . . .
C4_2 C 0.42380(15) 0.25033(13) 0.32772(8) 0.0321(4) Uani 1 1 d . . . . .
H4A_2 H 0.363079 0.285426 0.302163 0.038 Uiso 1 1 calc R U . . .
H4B_2 H 0.486910 0.243530 0.302979 0.038 Uiso 1 1 calc R U . . .
C5_2 C 0.44470(15) 0.09803(13) 0.30671(8) 0.0315(4) Uani 1 1 d . . . . .
H5A_2 H 0.509138 0.094848 0.284352 0.038 Uiso 1 1 calc R U . . .
H5B_2 H 0.386893 0.127584 0.278764 0.038 Uiso 1 1 calc R U . . .
C6_2 C 0.45413(14) -0.00316(13) 0.33371(8) 0.0305(4) Uani 1 1 d . . . . .
H6A_2 H 0.474726 -0.044811 0.302079 0.037 Uiso 1 1 calc R U . . .
H6B_2 H 0.510020 -0.030361 0.362898 0.037 Uiso 1 1 calc R U . . .
C7_2 C 0.07914(15) 0.34163(15) 0.52543(8) 0.0373(4) Uani 1 1 d . . . . .
H7A_2 H 0.047572 0.405655 0.539508 0.045 Uiso 1 1 calc R U . . .
H7B_2 H 0.069541 0.292609 0.557361 0.045 Uiso 1 1 calc R U . . .
C8_2 C 0.02290(16) 0.34555(15) 0.47140(9) 0.0416(5) Uani 1 1 d . . . . .
H8A_2 H -0.052408 0.369346 0.480158 0.050 Uiso 1 1 calc R U . . .
H8B_2 H 0.035563 0.391077 0.438158 0.050 Uiso 1 1 calc R U . . .
C9_2 C -0.00088(16) 0.24795(16) 0.40863(10) 0.0415(5) Uani 1 1 d . . . . .
H9A_2 H 0.004629 0.293091 0.372950 0.050 Uiso 1 1 calc R U . . .
H9B_2 H -0.074567 0.268911 0.421328 0.050 Uiso 1 1 calc R U . . .
C10_2 C 0.03811(15) 0.14684(16) 0.39419(10) 0.0398(4) Uani 1 1 d . . . . .
H10A_2 H 0.037258 0.100950 0.430474 0.048 Uiso 1 1 calc R U . . .
H10B_2 H -0.007168 0.143053 0.364943 0.048 Uiso 1 1 calc R U . . .
C11_2 C 0.17346(16) 0.03272(14) 0.34532(9) 0.0353(4) Uani 1 1 d . . . . .
H11A_2 H 0.125360 0.040623 0.314091 0.042 Uiso 1 1 calc R U . . .
H11B_2 H 0.172748 -0.021213 0.376422 0.042 Uiso 1 1 calc R U . . .
C12_2 C 0.28111(15) 0.00946(13) 0.31918(8) 0.0313(4) Uani 1 1 d . . . . .
H12A_2 H 0.301600 -0.049179 0.299689 0.038 Uiso 1 1 calc R U . . .
H12B_2 H 0.280505 0.064135 0.288304 0.038 Uiso 1 1 calc R U . . .
C13_2 C 0.24567(15) 0.28149(13) 0.57129(8) 0.0316(4) Uani 1 1 d . . . . .
H13A_2 H 0.210204 0.328207 0.599353 0.038 Uiso 1 1 calc R U . . .
H13B_2 H 0.316585 0.279740 0.563961 0.038 Uiso 1 1 calc R U . . .
C14_2 C 0.25239(15) 0.18207(13) 0.59975(7) 0.0304(4) Uani 1 1 d . . . . .
H14A_2 H 0.284526 0.165268 0.638970 0.036 Uiso 1 1 calc R U . . .
H14B_2 H 0.182123 0.181820 0.605771 0.036 Uiso 1 1 calc R U . . .
C15_2 C 0.31052(15) 0.01882(12) 0.58554(7) 0.0294(3) Uani 1 1 d . . . . .
H15A_2 H 0.240239 0.020942 0.581898 0.035 Uiso 1 1 calc R U . . .
H15B_2 H 0.327626 0.002171 0.628068 0.035 Uiso 1 1 calc R U . . .
C16_2 C 0.38691(14) -0.05704(12) 0.55190(7) 0.0290(3) Uani 1 1 d . . . . .
H16A_2 H 0.456131 -0.055158 0.552562 0.035 Uiso 1 1 calc R U . . .
H16B_2 H 0.391434 -0.122381 0.570915 0.035 Uiso 1 1 calc R U . . .
C17_2 C 0.42782(14) -0.11103(12) 0.45919(8) 0.0298(4) Uani 1 1 d . . . . .
H17A_2 H 0.443192 -0.176919 0.481722 0.036 Uiso 1 1 calc R U . . .
H17B_2 H 0.493177 -0.100647 0.452728 0.036 Uiso 1 1 calc R U . . .
C18_2 C 0.38250(16) -0.10285(12) 0.40010(8) 0.0320(4) Uani 1 1 d . . . . .
H18A_2 H 0.431950 -0.153965 0.378091 0.038 Uiso 1 1 calc R U . . .
H18B_2 H 0.318208 -0.115031 0.407286 0.038 Uiso 1 1 calc R U . . .
K1_2 K 0.27365(3) 0.15529(2) 0.43840(2) 0.02396(7) Uani 1 1 d . . . . .
N1_3 N 0.04339(11) 0.61260(10) 0.28478(6) 0.0254(3) Uani 1 1 d . . . . .
N2_3 N 0.19290(12) 0.61223(11) 0.03101(6) 0.0279(3) Uani 1 1 d . . . . .
O1_3 O -0.04936(10) 0.78051(8) 0.19060(5) 0.0294(3) Uani 1 1 d . . . . .
O2_3 O 0.04811(10) 0.79067(9) 0.07768(5) 0.0313(3) Uani 1 1 d . . . . .
O3_3 O 0.02764(10) 0.48146(9) 0.20864(5) 0.0294(3) Uani 1 1 d . . . . .
O4_3 O 0.06200(10) 0.50633(9) 0.08274(5) 0.0312(3) Uani 1 1 d . . . . .
O5_3 O 0.25972(9) 0.56780(8) 0.24756(5) 0.0266(2) Uani 1 1 d . . . . .
O6_3 O 0.33189(9) 0.53921(9) 0.13142(5) 0.0266(2) Uani 1 1 d . . . . .
C1_3 C -0.05226(14) 0.69965(13) 0.28964(8) 0.0301(4) Uani 1 1 d . . . . .
H1A_3 H -0.063320 0.710597 0.331556 0.036 Uiso 1 1 calc R U . . .
H1B_3 H -0.111268 0.686733 0.278622 0.036 Uiso 1 1 calc R U . . .
C2_3 C -0.05234(15) 0.79111(12) 0.25163(8) 0.0305(4) Uani 1 1 d . . . . .
H2A_3 H -0.115416 0.847362 0.260398 0.037 Uiso 1 1 calc R U . . .
H2B_3 H 0.008581 0.803137 0.260319 0.037 Uiso 1 1 calc R U . . .
C3_3 C -0.06374(14) 0.87091(12) 0.15383(8) 0.0315(4) Uani 1 1 d . . . . .
H3A_3 H -0.011295 0.894508 0.162720 0.038 Uiso 1 1 calc R U . . .
H3B_3 H -0.133066 0.920218 0.161810 0.038 Uiso 1 1 calc R U . . .
C4_3 C -0.05363(14) 0.85689(14) 0.09024(8) 0.0343(4) Uani 1 1 d . . . . .
H4A_3 H -0.104548 0.831155 0.081792 0.041 Uiso 1 1 calc R U . . .
H4B_3 H -0.068221 0.920224 0.064510 0.041 Uiso 1 1 calc R U . . .
C5_3 C 0.06523(16) 0.78529(14) 0.01558(8) 0.0360(4) Uani 1 1 d . . . . .
H5A_3 H 0.055754 0.850314 -0.006512 0.043 Uiso 1 1 calc R U . . .
H5B_3 H 0.014456 0.764380 0.001281 0.043 Uiso 1 1 calc R U . . .
C6_3 C 0.17339(16) 0.71364(14) 0.00460(8) 0.0341(4) Uani 1 1 d . . . . .
H6A_3 H 0.186742 0.716238 -0.038729 0.041 Uiso 1 1 calc R U . . .
H6B_3 H 0.223020 0.733902 0.020806 0.041 Uiso 1 1 calc R U . . .
C7_3 C 0.02421(15) 0.52382(13) 0.30512(8) 0.0320(4) Uani 1 1 d . . . . .
H7A_3 H -0.015811 0.530931 0.343064 0.038 Uiso 1 1 calc R U . . .
H7B_3 H 0.091372 0.468359 0.312942 0.038 Uiso 1 1 calc R U . . .
C8_3 C -0.03367(15) 0.50037(14) 0.26177(8) 0.0330(4) Uani 1 1 d . . . . .
H8A_3 H -0.048335 0.442578 0.279395 0.040 Uiso 1 1 calc R U . . .
H8B_3 H -0.100347 0.555841 0.252606 0.040 Uiso 1 1 calc R U . . .
C9_3 C -0.02359(15) 0.45403(14) 0.16761(8) 0.0325(4) Uani 1 1 d . . . . .
H9A_3 H -0.087761 0.509779 0.154087 0.039 Uiso 1 1 calc R U . . .
H9B_3 H -0.042488 0.399658 0.187426 0.039 Uiso 1 1 calc R U . . .
C10_3 C 0.04719(15) 0.42351(13) 0.11570(8) 0.0326(4) Uani 1 1 d . . . . .
H10A_3 H 0.114514 0.373037 0.129580 0.039 Uiso 1 1 calc R U . . .
H10B_3 H 0.016913 0.395575 0.090100 0.039 Uiso 1 1 calc R U . . .
C11_3 C 0.12779(16) 0.48122(14) 0.03187(8) 0.0342(4) Uani 1 1 d . . . . .
H11A_3 H 0.098049 0.452871 0.006242 0.041 Uiso 1 1 calc R U . . .
H11B_3 H 0.196716 0.432218 0.044342 0.041 Uiso 1 1 calc R U . . .
C12_3 C 0.13799(16) 0.57164(15) -0.00192(8) 0.0341(4) Uani 1 1 d . . . . .
H12A_3 H 0.175710 0.556201 -0.039867 0.041 Uiso 1 1 calc R U . . .
H12B_3 H 0.068102 0.621692 -0.011360 0.041 Uiso 1 1 calc R U . . .
C13_3 C 0.12322(14) 0.61557(14) 0.32038(8) 0.0311(4) Uani 1 1 d . . . . .
H13A_3 H 0.105983 0.601257 0.362881 0.037 Uiso 1 1 calc R U . . .
H13B_3 H 0.122021 0.682338 0.313081 0.037 Uiso 1 1 calc R U . . .
C14_3 C 0.23117(15) 0.54501(14) 0.30756(8) 0.0327(4) Uani 1 1 d . . . . .
H14A_3 H 0.280346 0.549000 0.334200 0.039 Uiso 1 1 calc R U . . .
H14B_3 H 0.233819 0.477740 0.314928 0.039 Uiso 1 1 calc R U . . .
C15_3 C 0.36405(14) 0.50510(14) 0.23498(8) 0.0319(4) Uani 1 1 d . . . . .
H15A_3 H 0.368640 0.437877 0.236195 0.038 Uiso 1 1 calc R U . . .
H15B_3 H 0.410258 0.504271 0.265310 0.038 Uiso 1 1 calc R U . . .
C16_3 C 0.39722(14) 0.54092(14) 0.17502(8) 0.0317(4) Uani 1 1 d . . . . .
H16A_3 H 0.392669 0.608134 0.173796 0.038 Uiso 1 1 calc R U . . .
H16B_3 H 0.469926 0.498986 0.166555 0.038 Uiso 1 1 calc R U . . .
C17_3 C 0.36525(14) 0.56847(14) 0.07346(8) 0.0319(4) Uani 1 1 d . . . . .
H17A_3 H 0.439918 0.529725 0.067714 0.038 Uiso 1 1 calc R U . . .
H17B_3 H 0.354509 0.637991 0.068635 0.038 Uiso 1 1 calc R U . . .
C18_3 C 0.30444(14) 0.55320(14) 0.02794(8) 0.0329(4) Uani 1 1 d . . . . .
H18A_3 H 0.331518 0.569179 -0.012119 0.039 Uiso 1 1 calc R U . . .
H18B_3 H 0.315346 0.483581 0.033608 0.039 Uiso 1 1 calc R U . . .
K1_3 K 0.11541(3) 0.61395(2) 0.15579(2) 0.02388(7) Uani 1 1 d . . . . .
N1_4 N 0.64711(17) 0.70585(16) 0.16497(13) 0.0662(7) Uani 1 1 d . . . . .
N2_4 N 0.22404(14) 0.98475(12) 0.10412(9) 0.0431(4) Uani 1 1 d . . . . .
O1_4 O 0.57466(12) 0.91336(11) 0.17398(8) 0.0472(4) Uani 1 1 d . . . . .
O2_4 O 0.39204(12) 1.04774(10) 0.11509(6) 0.0403(3) Uani 1 1 d . . . . .
O3_4 O 0.46594(14) 0.69636(10) 0.23346(7) 0.0464(4) Uani 1 1 d . . . . .
O4_4 O 0.27677(12) 0.85656(10) 0.21937(6) 0.0398(3) Uani 1 1 d . . . . .
O5_4 O 0.55899(13) 0.73719(12) 0.04768(8) 0.0565(4) Uani 1 1 d . . . . .
O6_4 O 0.34764(12) 0.83401(11) 0.02904(6) 0.0411(3) Uani 1 1 d . . . . .
C1_4 C 0.6955(3) 0.7493(2) 0.1987(2) 0.0959(14) Uani 1 1 d . . . . .
H1A_4 H 0.770389 0.708473 0.200859 0.115 Uiso 1 1 calc R U . . .
H1B_4 H 0.666408 0.748483 0.239741 0.115 Uiso 1 1 calc R U . . .
C2_4 C 0.6815(2) 0.8522(2) 0.1736(2) 0.0896(12) Uani 1 1 d . . . . .
H2A_4 H 0.719412 0.875368 0.197545 0.108 Uiso 1 1 calc R U . . .
H2B_4 H 0.709939 0.854479 0.132434 0.108 Uiso 1 1 calc R U . . .
C3_4 C 0.5611(2) 1.01012(17) 0.14962(12) 0.0501(6) Uani 1 1 d . . . . .
H3A_4 H 0.588531 1.011715 0.108272 0.060 Uiso 1 1 calc R U . . .
H3B_4 H 0.600298 1.033175 0.172795 0.060 Uiso 1 1 calc R U . . .
C4_4 C 0.4510(2) 1.07495(16) 0.15058(10) 0.0466(5) Uani 1 1 d . . . . .
H4A_4 H 0.423681 1.072661 0.191950 0.056 Uiso 1 1 calc R U . . .
H4B_4 H 0.443463 1.142677 0.135681 0.056 Uiso 1 1 calc R U . . .
C5_4 C 0.2858(2) 1.11421(16) 0.11470(14) 0.0598(7) Uani 1 1 d . . . . .
H5A_4 H 0.280448 1.180245 0.096706 0.072 Uiso 1 1 calc R U . . .
H5B_4 H 0.257774 1.117137 0.155876 0.072 Uiso 1 1 calc R U . . .
C6_4 C 0.2239(2) 1.08106(16) 0.07967(14) 0.0621(8) Uani 1 1 d . . . . .
H6A_4 H 0.151645 1.129390 0.078090 0.075 Uiso 1 1 calc R U . . .
H6B_4 H 0.252219 1.079384 0.038511 0.075 Uiso 1 1 calc R U . . .
C7_4 C 0.6408(2) 0.61758(18) 0.20057(17) 0.0701(9) Uani 1 1 d . . . . .
H7A_4 H 0.710710 0.573769 0.214702 0.084 Uiso 1 1 calc R U . . .
H7B_4 H 0.619157 0.583340 0.174641 0.084 Uiso 1 1 calc R U . . .
C8_4 C 0.5684(3) 0.63529(18) 0.25267(15) 0.0693(9) Uani 1 1 d . . . . .
H8A_4 H 0.569224 0.572520 0.274313 0.083 Uiso 1 1 calc R U . . .
H8B_4 H 0.590639 0.666970 0.280005 0.083 Uiso 1 1 calc R U . . .
C9_4 C 0.3972(3) 0.72429(18) 0.28185(11) 0.0666(9) Uani 1 1 d . . . . .
H9A_4 H 0.414086 0.769912 0.300959 0.080 Uiso 1 1 calc R U . . .
H9B_4 H 0.404816 0.666229 0.311544 0.080 Uiso 1 1 calc R U . . .
C10_4 C 0.2911(3) 0.77100(18) 0.26185(12) 0.0614(8) Uani 1 1 d . . . . .
H10A_4 H 0.273892 0.724626 0.243691 0.074 Uiso 1 1 calc R U . . .
H10B_4 H 0.243555 0.789040 0.296329 0.074 Uiso 1 1 calc R U . . .
C11_4 C 0.17581(18) 0.8970(2) 0.19693(12) 0.0544(6) Uani 1 1 d . . . . .
H11A_4 H 0.124529 0.906814 0.230222 0.065 Uiso 1 1 calc R U . . .
H11B_4 H 0.166931 0.851633 0.173594 0.065 Uiso 1 1 calc R U . . .
C12_4 C 0.15802(18) 0.99189(19) 0.15860(13) 0.0590(7) Uani 1 1 d . . . . .
H12A_4 H 0.084678 1.022527 0.147108 0.071 Uiso 1 1 calc R U . . .
H12B_4 H 0.170299 1.035287 0.182068 0.071 Uiso 1 1 calc R U . . .
C13_4 C 0.7037(2) 0.6822(3) 0.1083(2) 0.1024(14) Uani 1 1 d . . . . .
H13A_4 H 0.770507 0.626814 0.117374 0.123 Uiso 1 1 calc R U . . .
H13B_4 H 0.719398 0.738741 0.089076 0.123 Uiso 1 1 calc R U . . .
C14_4 C 0.6491(3) 0.6568(3) 0.06496(19) 0.0961(13) Uani 1 1 d . . . . .
H14A_4 H 0.694673 0.638017 0.029835 0.115 Uiso 1 1 calc R U . . .
H14B_4 H 0.631679 0.600952 0.083425 0.115 Uiso 1 1 calc R U . . .
C15_4 C 0.5105(2) 0.7202(2) 0.00096(12) 0.0603(7) Uani 1 1 d . . . . .
H15A_4 H 0.488784 0.665420 0.015303 0.072 Uiso 1 1 calc R U . . .
H15B_4 H 0.560236 0.702324 -0.032632 0.072 Uiso 1 1 calc R U . . .
C16_4 C 0.4200(2) 0.8081(2) -0.01898(10) 0.0591(7) Uani 1 1 d . . . . .
H16A_4 H 0.442003 0.862355 -0.034411 0.071 Uiso 1 1 calc R U . . .
H16B_4 H 0.386909 0.796243 -0.051485 0.071 Uiso 1 1 calc R U . . .
C17_4 C 0.2577(2) 0.91667(17) 0.00871(10) 0.0498(6) Uani 1 1 d . . . . .
H17A_4 H 0.223202 0.900239 -0.021071 0.060 Uiso 1 1 calc R U . . .
H17B_4 H 0.277613 0.970836 -0.010295 0.060 Uiso 1 1 calc R U . . .
C18_4 C 0.18515(19) 0.94717(17) 0.06030(11) 0.0491(6) Uani 1 1 d . . . . .
H18A_4 H 0.119056 0.998183 0.045070 0.059 Uiso 1 1 calc R U . . .
H18B_4 H 0.170487 0.890610 0.080604 0.059 Uiso 1 1 calc R U . . .
K1_4 K 0.43486(3) 0.84565(3) 0.13485(2) 0.02922(8) Uani 1 1 d . . . . .
N1_5 N 0.16037(18) 0.25067(17) 0.24601(11) 0.0564(6) Uani 1 1 d . . . . .
H1A_5 H 0.154(3) 0.232(3) 0.2827(16) 0.085 Uiso 1 1 d . U . . .
H1B_5 H 0.106(3) 0.246(2) 0.2269(16) 0.085 Uiso 1 1 d . U . . .
H1C_5 H 0.135(3) 0.317(3) 0.2442(15) 0.085 Uiso 1 1 d . U . . .
N2_5 N 0.33069(18) 0.32695(14) 0.14511(10) 0.0452(4) Uani 1 1 d . . . . .
H2A_5 H 0.300(2) 0.301(2) 0.1747(14) 0.068 Uiso 1 1 d . U . . .
H2B_5 H 0.307(2) 0.389(2) 0.1477(13) 0.068 Uiso 1 1 d . U . . .
H2C_5 H 0.401(3) 0.304(2) 0.1569(13) 0.068 Uiso 1 1 d . U . . .
N3_5 N 0.1594(3) -0.1054(3) 0.50931(13) 0.1010(13) Uani 1 1 d . . . . .
H3A_5 H 0.199(4) -0.069(4) 0.496(2) 0.151 Uiso 1 1 d . U . . .
H3B_5 H 0.166(4) -0.124(4) 0.555(2) 0.151 Uiso 1 1 d . U . . .
H3C_5 H 0.103(4) -0.033(4) 0.520(2) 0.151 Uiso 1 1 d . U . . .
N4_5 N -0.0057(3) -0.1258(2) 0.38317(18) 0.0896(9) Uani 1 1 d . . . . .
H1_5 H -0.024(4) -0.065(4) 0.348(2) 0.134 Uiso 1 1 d . U . . .
H2_5 H 0.058(4) -0.132(4) 0.391(2) 0.134 Uiso 1 1 d . U . . .
H3_5 H -0.013(4) -0.097(3) 0.421(2) 0.134 Uiso 1 1 d . U . . .
N5_5 N 0.2328(3) -0.3053(3) 0.43594(19) 0.1309(15) Uani 1 1 d . . . . .
N6_5 N 0.5123(3) -0.3882(3) 0.43690(15) 0.1215(14) Uani 1 1 d . . . . .
N7_5 N 0.3716(3) -0.3605(3) 0.56359(15) 0.1124(13) Uani 1 1 d . . . . .
N8_5 N 0.2290(2) -0.4919(2) 0.63092(13) 0.0816(8) Uani 1 1 d . . . . .
N9_5 N 0.4270(4) 1.0599(4) -0.01882(19) 0.0654(13) Uani 0.5 1 d . . P . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1A_1 H1_1 1.55(4) . ?
Si1A_1 Si2A_1 1.973(9) . ?
Si1A_1 Si4_1 2.323(2) . ?
Si1A_1 Si2B_1 2.345(3) . ?
Si1A_1 Si5_1 2.4238(12) . ?
Si1A_1 Si6_1 2.4338(12) . ?
Si1A_1 Si3A_1 2.692(14) . ?
Si1A_1 Si3B_1 3.125(4) . ?
Si1B_1 Si2A_1 2.336(9) . ?
Si1B_1 Si5_1 2.460(3) . ?
Si1B_1 Si6_1 2.477(3) . ?
Si1B_1 Si4_1 2.634(4) . ?
Si1B_1 Si2B_1 2.663(5) . ?
Si2A_1 Si3A_1 1.928(12) . ?
Si2A_1 Si3B_1 2.274(7) . ?
Si2A_1 Si7_1 2.357(5) . ?
Si2A_1 Si6_1 2.388(5) . ?
Si2B_1 Si3A_1 2.273(10) . ?
Si2B_1 Si7_1 2.4637(14) . ?
Si2B_1 Si6_1 2.5195(16) . ?
Si2B_1 Si3B_1 2.578(3) . ?
Si2B_1 Si4_1 3.751(3) . ?
Si3A_1 Si4_1 2.295(10) . ?
Si3A_1 Si7_1 2.425(6) . ?
Si3A_1 Si8_1 2.448(6) . ?
Si3B_1 Si8_1 2.4322(11) . ?
Si3B_1 Si7_1 2.4555(12) . ?
Si3B_1 Si4_1 2.532(2) . ?
Si4_1 Si8_1 2.4258(10) . ?
Si4_1 Si5_1 2.4912(12) . ?
Si5_1 Si9_1 2.4466(11) . ?
Si5_1 Si6_1 2.6191(11) . ?
Si5_1 Si8_1 2.6755(10) . ?
Si6_1 Si9_1 2.4312(10) . ?
Si6_1 Si7_1 2.6819(10) . ?
Si7_1 Si9_1 2.4356(13) . ?
Si7_1 Si8_1 2.6216(11) . ?
Si8_1 Si9_1 2.4545(11) . ?
N1_2 C7_2 1.469(3) . ?
N1_2 C1_2 1.469(2) . ?
N1_2 C13_2 1.476(2) . ?
N1_2 K1_2 3.0446(18) . ?
N2_2 C18_2 1.464(2) . ?
N2_2 C6_2 1.469(2) . ?
N2_2 C12_2 1.477(2) . ?
N2_2 K1_2 3.0375(17) . ?
O1_2 C2_2 1.426(2) . ?
O1_2 C3_2 1.428(2) . ?
O1_2 K1_2 2.8787(14) . ?
O2_2 C4_2 1.427(2) . ?
O2_2 C5_2 1.428(2) . ?
O2_2 K1_2 2.7848(15) . ?
O3_2 C8_2 1.418(2) . ?
O3_2 C9_2 1.438(2) . ?
O3_2 K1_2 2.8136(16) . ?
O4_2 C10_2 1.429(2) . ?
O4_2 C11_2 1.431(2) . ?
O4_2 K1_2 2.7895(15) . ?
O5_2 C15_2 1.430(2) . ?
O5_2 C14_2 1.430(2) . ?
O5_2 K1_2 2.8589(14) . ?
O6_2 C17_2 1.426(2) . ?
O6_2 C16_2 1.429(2) . ?
O6_2 K1_2 2.8029(16) . ?
C1_2 C2_2 1.504(3) . ?
C3_2 C4_2 1.497(3) . ?
C5_2 C6_2 1.509(3) . ?
C7_2 C8_2 1.510(3) . ?
C9_2 C10_2 1.492(3) . ?
C11_2 C12_2 1.507(3) . ?
C13_2 C14_2 1.504(3) . ?
C15_2 C16_2 1.497(2) . ?
C17_2 C18_2 1.514(3) . ?
N1_3 C7_3 1.467(2) . ?
N1_3 C13_3 1.468(2) . ?
N1_3 C1_3 1.475(2) . ?
N1_3 K1_3 3.0348(16) . ?
N2_3 C18_3 1.470(2) . ?
N2_3 C6_3 1.475(2) . ?
N2_3 C12_3 1.481(2) . ?
N2_3 K1_3 2.9661(16) . ?
O1_3 C3_3 1.428(2) . ?
O1_3 C2_3 1.429(2) . ?
O1_3 K1_3 2.8434(17) . ?
O2_3 C4_3 1.423(2) . ?
O2_3 C5_3 1.432(2) . ?
O2_3 K1_3 2.8113(17) . ?
O3_3 C8_3 1.429(2) . ?
O3_3 C9_3 1.440(2) . ?
O3_3 K1_3 2.8110(15) . ?
O4_3 C11_3 1.428(2) . ?
O4_3 C10_3 1.429(2) . ?
O4_3 K1_3 2.8584(15) . ?
O5_3 C14_3 1.420(2) . ?
O5_3 C15_3 1.433(2) . ?
O5_3 K1_3 2.8611(16) . ?
O6_3 C17_3 1.425(2) . ?
O6_3 C16_3 1.429(2) . ?
O6_3 K1_3 2.8415(15) . ?
C1_3 C2_3 1.504(3) . ?
C3_3 C4_3 1.494(3) . ?
C5_3 C6_3 1.508(3) . ?
C7_3 C8_3 1.509(3) . ?
C9_3 C10_3 1.493(3) . ?
C11_3 C12_3 1.506(3) . ?
C13_3 C14_3 1.509(3) . ?
C15_3 C16_3 1.493(3) . ?
C17_3 C18_3 1.510(3) . ?
N1_4 C1_4 1.458(4) . ?
N1_4 C7_4 1.472(4) . ?
N1_4 C13_4 1.481(5) . ?
N1_4 K1_4 2.957(2) . ?
N2_4 C6_4 1.470(3) . ?
N2_4 C18_4 1.476(3) . ?
N2_4 C12_4 1.480(3) . ?
N2_4 K1_4 2.942(2) . ?
O1_4 C3_4 1.418(3) . ?
O1_4 C2_4 1.420(3) . ?
O1_4 K1_4 2.8280(17) . ?
O2_4 C4_4 1.426(3) . ?
O2_4 C5_4 1.434(3) . ?
O2_4 K1_4 2.8357(16) . ?
O3_4 C9_4 1.409(3) . ?
O3_4 C8_4 1.431(3) . ?
O3_4 K1_4 2.8354(18) . ?
O4_4 C11_4 1.413(3) . ?
O4_4 C10_4 1.435(3) . ?
O4_4 K1_4 2.7897(17) . ?
O5_4 C14_4 1.395(4) . ?
O5_4 C15_4 1.431(3) . ?
O5_4 K1_4 2.8198(19) . ?
O6_4 C16_4 1.425(3) . ?
O6_4 C17_4 1.426(3) . ?
O6_4 K1_4 2.8771(16) . ?
C1_4 C2_4 1.506(4) . ?
C3_4 C4_4 1.471(4) . ?
C5_4 C6_4 1.507(3) . ?
C7_4 C8_4 1.487(5) . ?
C9_4 C10_4 1.456(5) . ?
C11_4 C12_4 1.490(4) . ?
C13_4 C14_4 1.495(6) . ?
C15_4 C16_4 1.468(4) . ?
C17_4 C18_4 1.500(4) . ?

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_3
_geom_angle_publ_flag
H1_1 Si1A_1 Si2A_1 134.2(15) . . ?
H1_1 Si1A_1 Si4_1 123.6(15) . . ?
Si2A_1 Si1A_1 Si4_1 99.4(3) . . ?
H1_1 Si1A_1 Si2B_1 126.5(15) . . ?
Si2A_1 Si1A_1 Si2B_1 7.8(2) . . ?
Si4_1 Si1A_1 Si2B_1 106.92(14) . . ?
H1_1 Si1A_1 Si5_1 103.1(15) . . ?
Si2A_1 Si1A_1 Si5_1 110.4(2) . . ?
Si4_1 Si1A_1 Si5_1 63.27(5) . . ?
Si2B_1 Si1A_1 Si5_1 115.11(8) . . ?
H1_1 Si1A_1 Si6_1 105.1(15) . . ?
Si2A_1 Si1A_1 Si6_1 64.65(13) . . ?
Si4_1 Si1A_1 Si6_1 114.46(7) . . ?
Si2B_1 Si1A_1 Si6_1 63.60(5) . . ?
Si5_1 Si1A_1 Si6_1 65.25(4) . . ?
H1_1 Si1A_1 Si3A_1 162.8(15) . . ?
Si2A_1 Si1A_1 Si3A_1 45.7(3) . . ?
Si4_1 Si1A_1 Si3A_1 53.87(15) . . ?
Si2B_1 Si1A_1 Si3A_1 53.11(15) . . ?
Si5_1 Si1A_1 Si3A_1 90.61(16) . . ?
Si6_1 Si1A_1 Si3A_1 89.96(16) . . ?
H1_1 Si1A_1 Si3B_1 163.5(15) . . ?
Si2A_1 Si1A_1 Si3B_1 46.5(3) . . ?
Si4_1 Si1A_1 Si3B_1 52.95(7) . . ?
Si2B_1 Si1A_1 Si3B_1 53.99(9) . . ?
Si5_1 Si1A_1 Si3B_1 89.48(8) . . ?
Si6_1 Si1A_1 Si3B_1 89.80(8) . . ?
Si3A_1 Si1A_1 Si3B_1 1.18(14) . . ?
Si2A_1 Si1B_1 Si5_1 98.0(3) . . ?
Si2A_1 Si1B_1 Si6_1 59.41(14) . . ?
Si5_1 Si1B_1 Si6_1 64.07(7) . . ?
Si2A_1 Si1B_1 Si4_1 82.5(3) . . ?
Si5_1 Si1B_1 Si4_1 58.44(9) . . ?
Si6_1 Si1B_1 Si4_1 102.97(16) . . ?
Si2A_1 Si1B_1 Si2B_1 7.8(2) . . ?
Si5_1 Si1B_1 Si2B_1 103.48(17) . . ?
Si6_1 Si1B_1 Si2B_1 58.56(9) . . ?
Si4_1 Si1B_1 Si2B_1 90.16(19) . . ?
Si3A_1 Si2A_1 Si1A_1 87.3(7) . . ?
Si3A_1 Si2A_1 Si3B_1 7.3(3) . . ?
Si1A_1 Si2A_1 Si3B_1 94.5(5) . . ?
Si3A_1 Si2A_1 Si1B_1 95.7(7) . . ?
Si1A_1 Si2A_1 Si1B_1 8.44(7) . . ?
Si3B_1 Si2A_1 Si1B_1 102.9(5) . . ?
Si3A_1 Si2A_1 Si7_1 68.1(3) . . ?
Si1A_1 Si2A_1 Si7_1 113.0(4) . . ?
Si3B_1 Si2A_1 Si7_1 64.02(16) . . ?
Si1B_1 Si2A_1 Si7_1 116.2(4) . . ?
Si3A_1 Si2A_1 Si6_1 114.0(5) . . ?
Si1A_1 Si2A_1 Si6_1 67.1(2) . . ?
Si3B_1 Si2A_1 Si6_1 116.0(4) . . ?
Si1B_1 Si2A_1 Si6_1 63.25(19) . . ?
Si7_1 Si2A_1 Si6_1 68.83(14) . . ?
Si3A_1 Si2B_1 Si1A_1 71.3(3) . . ?
Si3A_1 Si2B_1 Si7_1 61.42(17) . . ?
Si1A_1 Si2B_1 Si7_1 97.50(10) . . ?
Si3A_1 Si2B_1 Si6_1 98.3(3) . . ?
Si1A_1 Si2B_1 Si6_1 59.91(6) . . ?
Si7_1 Si2B_1 Si6_1 65.11(4) . . ?
Si3A_1 Si2B_1 Si3B_1 7.4(3) . . ?
Si1A_1 Si2B_1 Si3B_1 78.63(13) . . ?
Si7_1 Si2B_1 Si3B_1 58.24(5) . . ?
Si6_1 Si2B_1 Si3B_1 101.71(9) . . ?
Si3A_1 Si2B_1 Si1B_1 79.6(3) . . ?
Si1A_1 Si2B_1 Si1B_1 8.28(5) . . ?
Si7_1 Si2B_1 Si1B_1 101.91(12) . . ?
Si6_1 Si2B_1 Si1B_1 57.03(7) . . ?
Si3B_1 Si2B_1 Si1B_1 86.90(15) . . ?
Si3A_1 Si2B_1 Si4_1 35.0(3) . . ?
Si1A_1 Si2B_1 Si4_1 36.33(8) . . ?
Si7_1 Si2B_1 Si4_1 76.08(7) . . ?
Si6_1 Si2B_1 Si4_1 76.49(7) . . ?
Si3B_1 Si2B_1 Si4_1 42.31(7) . . ?
Si1B_1 Si2B_1 Si4_1 44.60(11) . . ?
Si2A_1 Si3A_1 Si2B_1 8.8(2) . . ?
Si2A_1 Si3A_1 Si4_1 101.7(8) . . ?
Si2B_1 Si3A_1 Si4_1 110.4(6) . . ?
Si2A_1 Si3A_1 Si7_1 64.4(2) . . ?
Si2B_1 Si3A_1 Si7_1 63.2(2) . . ?
Si4_1 Si3A_1 Si7_1 114.1(4) . . ?
Si2A_1 Si3A_1 Si8_1 110.1(5) . . ?
Si2B_1 Si3A_1 Si8_1 115.4(4) . . ?
Si4_1 Si3A_1 Si8_1 61.42(19) . . ?
Si7_1 Si3A_1 Si8_1 65.10(16) . . ?
Si2A_1 Si3A_1 Si1A_1 47.1(5) . . ?
Si2B_1 Si3A_1 Si1A_1 55.6(3) . . ?
Si4_1 Si3A_1 Si1A_1 54.8(3) . . ?
Si7_1 Si3A_1 Si1A_1 89.8(4) . . ?
Si8_1 Si3A_1 Si1A_1 89.0(4) . . ?
Si2A_1 Si3B_1 Si8_1 99.8(2) . . ?
Si2A_1 Si3B_1 Si7_1 59.62(11) . . ?
Si8_1 Si3B_1 Si7_1 64.87(4) . . ?
Si2A_1 Si3B_1 Si4_1 86.0(3) . . ?
Si8_1 Si3B_1 Si4_1 58.46(4) . . ?
Si7_1 Si3B_1 Si4_1 105.14(8) . . ?
Si2A_1 Si3B_1 Si2B_1 8.6(2) . . ?
Si8_1 Si3B_1 Si2B_1 105.57(9) . . ?
Si7_1 Si3B_1 Si2B_1 58.55(5) . . ?
Si4_1 Si3B_1 Si2B_1 94.43(13) . . ?
Si2A_1 Si3B_1 Si1A_1 39.0(3) . . ?
Si8_1 Si3B_1 Si1A_1 79.89(7) . . ?
Si7_1 Si3B_1 Si1A_1 79.82(8) . . ?
Si4_1 Si3B_1 Si1A_1 47.06(6) . . ?
Si2B_1 Si3B_1 Si1A_1 47.39(9) . . ?
Si3A_1 Si4_1 Si1A_1 71.3(3) . . ?
Si3A_1 Si4_1 Si8_1 62.39(18) . . ?
Si1A_1 Si4_1 Si8_1 98.83(5) . . ?
Si3A_1 Si4_1 Si5_1 99.0(2) . . ?
Si1A_1 Si4_1 Si5_1 60.34(4) . . ?
Si8_1 Si4_1 Si5_1 65.92(3) . . ?
Si3A_1 Si4_1 Si3B_1 8.7(3) . . ?
Si1A_1 Si4_1 Si3B_1 79.98(8) . . ?
Si8_1 Si4_1 Si3B_1 58.71(4) . . ?
Si5_1 Si4_1 Si3B_1 103.19(5) . . ?
Si3A_1 Si4_1 Si1B_1 79.8(3) . . ?
Si1A_1 Si4_1 Si1B_1 8.51(6) . . ?
Si8_1 Si4_1 Si1B_1 103.30(7) . . ?
Si5_1 Si4_1 Si1B_1 57.29(6) . . ?
Si3B_1 Si4_1 Si1B_1 88.49(10) . . ?
Si3A_1 Si4_1 Si2B_1 34.6(3) . . ?
Si1A_1 Si4_1 Si2B_1 36.74(7) . . ?
Si8_1 Si4_1 Si2B_1 77.22(3) . . ?
Si5_1 Si4_1 Si2B_1 77.41(3) . . ?
Si3B_1 Si4_1 Si2B_1 43.26(7) . . ?
Si1B_1 Si4_1 Si2B_1 45.24(10) . . ?
Si1A_1 Si5_1 Si9_1 104.39(6) . . ?
Si1A_1 Si5_1 Si1B_1 11.27(6) . . ?
Si9_1 Si5_1 Si1B_1 110.56(9) . . ?
Si1A_1 Si5_1 Si4_1 56.39(6) . . ?
Si9_1 Si5_1 Si4_1 109.06(4) . . ?
Si1B_1 Si5_1 Si4_1 64.26(10) . . ?
Si1A_1 Si5_1 Si6_1 57.56(4) . . ?
Si9_1 Si5_1 Si6_1 57.24(3) . . ?
Si1B_1 Si5_1 Si6_1 58.29(6) . . ?
Si4_1 Si5_1 Si6_1 103.00(4) . . ?
Si1A_1 Si5_1 Si8_1 89.90(8) . . ?
Si9_1 Si5_1 Si8_1 57.06(3) . . ?
Si1B_1 Si5_1 Si8_1 101.17(13) . . ?
Si4_1 Si5_1 Si8_1 55.87(3) . . ?
Si6_1 Si5_1 Si8_1 90.13(4) . . ?
Si2A_1 Si6_1 Si9_1 103.60(19) . . ?
Si2A_1 Si6_1 Si1A_1 48.3(2) . . ?
Si9_1 Si6_1 Si1A_1 104.55(5) . . ?
Si2A_1 Si6_1 Si1B_1 57.34(19) . . ?
Si9_1 Si6_1 Si1B_1 110.48(9) . . ?
Si1A_1 Si6_1 Si1B_1 11.19(6) . . ?
Si2A_1 Si6_1 Si2B_1 10.6(2) . . ?
Si9_1 Si6_1 Si2B_1 109.46(4) . . ?
Si1A_1 Si6_1 Si2B_1 56.49(7) . . ?
Si1B_1 Si6_1 Si2B_1 64.41(11) . . ?
Si2A_1 Si6_1 Si5_1 92.5(3) . . ?
Si9_1 Si6_1 Si5_1 57.81(3) . . ?
Si1A_1 Si6_1 Si5_1 57.19(3) . . ?
Si1B_1 Si6_1 Si5_1 57.64(6) . . ?
Si2B_1 Si6_1 Si5_1 103.10(7) . . ?
Si2A_1 Si6_1 Si7_1 55.02(11) . . ?
Si9_1 Si6_1 Si7_1 56.64(3) . . ?
Si1A_1 Si6_1 Si7_1 89.84(8) . . ?
Si1B_1 Si6_1 Si7_1 101.03(13) . . ?
Si2B_1 Si6_1 Si7_1 56.44(4) . . ?
Si5_1 Si6_1 Si7_1 89.92(4) . . ?
Si2A_1 Si7_1 Si3A_1 47.5(3) . . ?
Si2A_1 Si7_1 Si9_1 104.4(2) . . ?
Si3A_1 Si7_1 Si9_1 105.5(2) . . ?
Si2A_1 Si7_1 Si3B_1 56.36(16) . . ?
Si3A_1 Si7_1 Si3B_1 10.2(3) . . ?
Si9_1 Si7_1 Si3B_1 109.90(5) . . ?
Si2A_1 Si7_1 Si2B_1 11.0(2) . . ?
Si3A_1 Si7_1 Si2B_1 55.4(2) . . ?
Si9_1 Si7_1 Si2B_1 111.19(5) . . ?
Si3B_1 Si7_1 Si2B_1 63.21(7) . . ?
Si2A_1 Si7_1 Si8_1 92.5(3) . . ?
Si3A_1 Si7_1 Si8_1 57.88(15) . . ?
Si9_1 Si7_1 Si8_1 57.93(4) . . ?
Si3B_1 Si7_1 Si8_1 57.14(3) . . ?
Si2B_1 Si7_1 Si8_1 103.36(7) . . ?
Si2A_1 Si7_1 Si6_1 56.14(12) . . ?
Si3A_1 Si7_1 Si6_1 90.4(4) . . ?
Si9_1 Si7_1 Si6_1 56.48(3) . . ?
Si3B_1 Si7_1 Si6_1 100.54(8) . . ?
Si2B_1 Si7_1 Si6_1 58.45(4) . . ?
Si8_1 Si7_1 Si6_1 89.94(4) . . ?
Si4_1 Si8_1 Si3B_1 62.84(6) . . ?
Si4_1 Si8_1 Si3A_1 56.2(2) . . ?
Si3B_1 Si8_1 Si3A_1 10.3(3) . . ?
Si4_1 Si8_1 Si9_1 110.98(3) . . ?
Si3B_1 Si8_1 Si9_1 110.05(6) . . ?
Si3A_1 Si8_1 Si9_1 104.2(2) . . ?
Si4_1 Si8_1 Si7_1 103.34(3) . . ?
Si3B_1 Si8_1 Si7_1 57.99(4) . . ?
Si3A_1 Si8_1 Si7_1 57.03(14) . . ?
Si9_1 Si8_1 Si7_1 57.23(3) . . ?
Si4_1 Si8_1 Si5_1 58.22(3) . . ?
Si3B_1 Si8_1 Si5_1 100.74(8) . . ?
Si3A_1 Si8_1 Si5_1 90.5(3) . . ?
Si9_1 Si8_1 Si5_1 56.77(3) . . ?
Si7_1 Si8_1 Si5_1 90.01(4) . . ?
Si6_1 Si9_1 Si7_1 66.88(3) . . ?
Si6_1 Si9_1 Si5_1 64.95(3) . . ?
Si7_1 Si9_1 Si5_1 100.22(4) . . ?
Si6_1 Si9_1 Si8_1 100.21(3) . . ?
Si7_1 Si9_1 Si8_1 64.84(4) . . ?
Si5_1 Si9_1 Si8_1 66.17(3) . . ?
C7_2 N1_2 C1_2 109.92(15) . . ?
C7_2 N1_2 C13_2 110.68(14) . . ?
C1_2 N1_2 C13_2 109.78(16) . . ?
C7_2 N1_2 K1_2 108.33(11) . . ?
C1_2 N1_2 K1_2 109.92(10) . . ?
C13_2 N1_2 K1_2 108.19(10) . . ?
C18_2 N2_2 C6_2 109.85(14) . . ?
C18_2 N2_2 C12_2 110.35(14) . . ?
C6_2 N2_2 C12_2 110.51(14) . . ?
C18_2 N2_2 K1_2 111.06(10) . . ?
C6_2 N2_2 K1_2 106.99(10) . . ?
C12_2 N2_2 K1_2 108.01(10) . . ?
C2_2 O1_2 C3_2 110.87(15) . . ?
C2_2 O1_2 K1_2 116.75(10) . . ?
C3_2 O1_2 K1_2 112.50(10) . . ?
C4_2 O2_2 C5_2 109.80(13) . . ?
C4_2 O2_2 K1_2 115.32(10) . . ?
C5_2 O2_2 K1_2 118.46(10) . . ?
C8_2 O3_2 C9_2 111.60(15) . . ?
C8_2 O3_2 K1_2 116.83(13) . . ?
C9_2 O3_2 K1_2 113.83(11) . . ?
C10_2 O4_2 C11_2 110.66(15) . . ?
C10_2 O4_2 K1_2 114.11(11) . . ?
C11_2 O4_2 K1_2 121.43(11) . . ?
C15_2 O5_2 C14_2 110.32(13) . . ?
C15_2 O5_2 K1_2 109.63(10) . . ?
C14_2 O5_2 K1_2 118.55(10) . . ?
C17_2 O6_2 C16_2 110.61(13) . . ?
C17_2 O6_2 K1_2 119.02(10) . . ?
C16_2 O6_2 K1_2 116.21(10) . . ?
N1_2 C1_2 C2_2 113.85(15) . . ?
O1_2 C2_2 C1_2 108.79(17) . . ?
O1_2 C3_2 C4_2 109.64(15) . . ?
O2_2 C4_2 C3_2 109.48(14) . . ?
O2_2 C5_2 C6_2 109.49(14) . . ?
N2_2 C6_2 C5_2 114.31(15) . . ?
N1_2 C7_2 C8_2 113.82(16) . . ?
O3_2 C8_2 C7_2 109.19(16) . . ?
O3_2 C9_2 C10_2 109.68(16) . . ?
O4_2 C10_2 C9_2 109.31(17) . . ?
O4_2 C11_2 C12_2 108.96(15) . . ?
N2_2 C12_2 C11_2 113.57(15) . . ?
N1_2 C13_2 C14_2 114.05(16) . . ?
O5_2 C14_2 C13_2 109.56(14) . . ?
O5_2 C15_2 C16_2 109.74(14) . . ?
O6_2 C16_2 C15_2 109.88(14) . . ?
O6_2 C17_2 C18_2 109.20(14) . . ?
N2_2 C18_2 C17_2 113.46(14) . . ?
O2_2 K1_2 O4_2 99.12(4) . . ?
O2_2 K1_2 O6_2 100.81(5) . . ?
O4_2 K1_2 O6_2 91.89(5) . . ?
O2_2 K1_2 O3_2 139.03(5) . . ?
O4_2 K1_2 O3_2 61.11(4) . . ?
O6_2 K1_2 O3_2 114.43(5) . . ?
O2_2 K1_2 O5_2 122.50(4) . . ?
O4_2 K1_2 O5_2 132.49(4) . . ?
O6_2 K1_2 O5_2 60.92(4) . . ?
O3_2 K1_2 O5_2 93.67(5) . . ?
O2_2 K1_2 O1_2 60.55(4) . . ?
O4_2 K1_2 O1_2 121.45(5) . . ?
O6_2 K1_2 O1_2 142.63(4) . . ?
O3_2 K1_2 O1_2 97.59(5) . . ?
O5_2 K1_2 O1_2 100.00(4) . . ?
O2_2 K1_2 N2_2 61.00(4) . . ?
O4_2 K1_2 N2_2 59.92(5) . . ?
O6_2 K1_2 N2_2 59.41(4) . . ?
O3_2 K1_2 N2_2 120.21(5) . . ?
O5_2 K1_2 N2_2 119.25(5) . . ?
O1_2 K1_2 N2_2 120.63(4) . . ?
O2_2 K1_2 N1_2 118.97(5) . . ?
O4_2 K1_2 N1_2 120.75(5) . . ?
O6_2 K1_2 N1_2 119.96(4) . . ?
O3_2 K1_2 N1_2 60.39(5) . . ?
O5_2 K1_2 N1_2 60.05(4) . . ?
O1_2 K1_2 N1_2 59.50(4) . . ?
N2_2 K1_2 N1_2 179.22(4) . . ?
C7_3 N1_3 C13_3 110.44(14) . . ?
C7_3 N1_3 C1_3 110.42(14) . . ?
C13_3 N1_3 C1_3 108.99(14) . . ?
C7_3 N1_3 K1_3 108.68(10) . . ?
C13_3 N1_3 K1_3 109.42(10) . . ?
C1_3 N1_3 K1_3 108.86(10) . . ?
C18_3 N2_3 C6_3 109.18(15) . . ?
C18_3 N2_3 C12_3 108.91(14) . . ?
C6_3 N2_3 C12_3 110.27(15) . . ?
C18_3 N2_3 K1_3 111.02(11) . . ?
C6_3 N2_3 K1_3 107.56(10) . . ?
C12_3 N2_3 K1_3 109.90(10) . . ?
C3_3 O1_3 C2_3 110.09(13) . . ?
C3_3 O1_3 K1_3 115.81(10) . . ?
C2_3 O1_3 K1_3 115.62(10) . . ?
C4_3 O2_3 C5_3 111.66(14) . . ?
C4_3 O2_3 K1_3 114.42(10) . . ?
C5_3 O2_3 K1_3 117.18(11) . . ?
C8_3 O3_3 C9_3 110.33(14) . . ?
C8_3 O3_3 K1_3 118.68(10) . . ?
C9_3 O3_3 K1_3 113.90(10) . . ?
C11_3 O4_3 C10_3 111.30(14) . . ?
C11_3 O4_3 K1_3 115.47(11) . . ?
C10_3 O4_3 K1_3 112.80(10) . . ?
C14_3 O5_3 C15_3 110.84(13) . . ?
C14_3 O5_3 K1_3 119.93(10) . . ?
C15_3 O5_3 K1_3 115.94(10) . . ?
C17_3 O6_3 C16_3 110.41(14) . . ?
C17_3 O6_3 K1_3 116.85(11) . . ?
C16_3 O6_3 K1_3 117.54(10) . . ?
N1_3 C1_3 C2_3 114.53(14) . . ?
O1_3 C2_3 C1_3 109.15(14) . . ?
O1_3 C3_3 C4_3 109.31(15) . . ?
O2_3 C4_3 C3_3 109.98(15) . . ?
O2_3 C5_3 C6_3 109.69(15) . . ?
N2_3 C6_3 C5_3 114.22(16) . . ?
N1_3 C7_3 C8_3 114.09(15) . . ?
O3_3 C8_3 C7_3 109.20(15) . . ?
O3_3 C9_3 C10_3 109.20(15) . . ?
O4_3 C10_3 C9_3 109.14(15) . . ?
O4_3 C11_3 C12_3 108.86(15) . . ?
N2_3 C12_3 C11_3 113.25(15) . . ?
N1_3 C13_3 C14_3 114.14(15) . . ?
O5_3 C14_3 C13_3 109.64(14) . . ?
O5_3 C15_3 C16_3 109.44(15) . . ?
O6_3 C16_3 C15_3 109.34(15) . . ?
O6_3 C17_3 C18_3 109.38(15) . . ?
N2_3 C18_3 C17_3 113.63(15) . . ?
O3_3 K1_3 O2_3 135.68(4) . . ?
O3_3 K1_3 O6_3 117.73(5) . . ?
O2_3 K1_3 O6_3 101.55(5) . . ?
O3_3 K1_3 O1_3 95.03(4) . . ?
O2_3 K1_3 O1_3 59.98(4) . . ?
O6_3 K1_3 O1_3 141.69(4) . . ?
O3_3 K1_3 O4_3 60.70(4) . . ?
O2_3 K1_3 O4_3 96.05(4) . . ?
O6_3 K1_3 O4_3 97.86(5) . . ?
O1_3 K1_3 O4_3 116.24(5) . . ?
O3_3 K1_3 O5_3 95.30(5) . . ?
O2_3 K1_3 O5_3 123.63(5) . . ?
O6_3 K1_3 O5_3 58.86(4) . . ?
O1_3 K1_3 O5_3 101.38(5) . . ?
O4_3 K1_3 O5_3 135.81(4) . . ?
O3_3 K1_3 N2_3 120.25(5) . . ?
O2_3 K1_3 N2_3 61.79(5) . . ?
O6_3 K1_3 N2_3 60.49(5) . . ?
O1_3 K1_3 N2_3 120.84(5) . . ?
O4_3 K1_3 N2_3 60.82(4) . . ?
O5_3 K1_3 N2_3 118.67(4) . . ?
O3_3 K1_3 N1_3 60.27(4) . . ?
O2_3 K1_3 N1_3 119.29(5) . . ?
O6_3 K1_3 N1_3 117.63(5) . . ?
O1_3 K1_3 N1_3 60.53(5) . . ?
O4_3 K1_3 N1_3 120.06(4) . . ?
O5_3 K1_3 N1_3 59.49(4) . . ?
N2_3 K1_3 N1_3 178.12(4) . . ?
C1_4 N1_4 C7_4 110.1(3) . . ?
C1_4 N1_4 C13_4 111.8(3) . . ?
C7_4 N1_4 C13_4 110.0(3) . . ?
C1_4 N1_4 K1_4 109.53(17) . . ?
C7_4 N1_4 K1_4 108.29(16) . . ?
C13_4 N1_4 K1_4 107.02(18) . . ?
C6_4 N2_4 C18_4 110.40(19) . . ?
C6_4 N2_4 C12_4 109.7(2) . . ?
C18_4 N2_4 C12_4 109.6(2) . . ?
C6_4 N2_4 K1_4 110.48(15) . . ?
C18_4 N2_4 K1_4 108.30(12) . . ?
C12_4 N2_4 K1_4 108.36(14) . . ?
C3_4 O1_4 C2_4 109.68(19) . . ?
C3_4 O1_4 K1_4 115.30(13) . . ?
C2_4 O1_4 K1_4 117.89(17) . . ?
C4_4 O2_4 C5_4 110.68(16) . . ?
C4_4 O2_4 K1_4 113.70(12) . . ?
C5_4 O2_4 K1_4 117.84(14) . . ?
C9_4 O3_4 C8_4 111.6(2) . . ?
C9_4 O3_4 K1_4 114.34(13) . . ?
C8_4 O3_4 K1_4 120.15(17) . . ?
C11_4 O4_4 C10_4 110.6(2) . . ?
C11_4 O4_4 K1_4 115.37(13) . . ?
C10_4 O4_4 K1_4 117.02(14) . . ?
C14_4 O5_4 C15_4 111.1(2) . . ?
C14_4 O5_4 K1_4 118.77(19) . . ?
C15_4 O5_4 K1_4 119.28(14) . . ?
C16_4 O6_4 C17_4 109.78(19) . . ?
C16_4 O6_4 K1_4 114.40(15) . . ?
C17_4 O6_4 K1_4 115.49(12) . . ?
N1_4 C1_4 C2_4 114.5(3) . . ?
O1_4 C2_4 C1_4 109.5(3) . . ?
O1_4 C3_4 C4_4 110.50(19) . . ?
O2_4 C4_4 C3_4 111.64(18) . . ?
O2_4 C5_4 C6_4 109.76(19) . . ?
N2_4 C6_4 C5_4 113.9(2) . . ?
N1_4 C7_4 C8_4 114.8(2) . . ?
O3_4 C8_4 C7_4 109.9(2) . . ?
O3_4 C9_4 C10_4 110.2(2) . . ?
O4_4 C10_4 C9_4 111.2(2) . . ?
O4_4 C11_4 C12_4 109.9(2) . . ?
N2_4 C12_4 C11_4 114.45(18) . . ?
N1_4 C13_4 C14_4 115.8(3) . . ?
O5_4 C14_4 C13_4 109.2(3) . . ?
O5_4 C15_4 C16_4 109.9(2) . . ?
O6_4 C16_4 C15_4 110.1(2) . . ?
O6_4 C17_4 C18_4 109.32(18) . . ?
N2_4 C18_4 C17_4 114.4(2) . . ?
O4_4 K1_4 O5_4 143.92(5) . . ?
O4_4 K1_4 O1_4 110.38(5) . . ?
O5_4 K1_4 O1_4 100.22(6) . . ?
O4_4 K1_4 O3_4 59.70(6) . . ?
O5_4 K1_4 O3_4 100.61(6) . . ?
O1_4 K1_4 O3_4 93.87(5) . . ?
O4_4 K1_4 O2_4 95.76(6) . . ?
O5_4 K1_4 O2_4 116.25(6) . . ?
O1_4 K1_4 O2_4 60.36(5) . . ?
O3_4 K1_4 O2_4 137.29(5) . . ?
O4_4 K1_4 O6_4 102.60(5) . . ?
O5_4 K1_4 O6_4 58.51(6) . . ?
O1_4 K1_4 O6_4 141.98(5) . . ?
O3_4 K1_4 O6_4 119.43(5) . . ?
O2_4 K1_4 O6_4 98.73(5) . . ?
O4_4 K1_4 N2_4 62.00(6) . . ?
O5_4 K1_4 N2_4 118.40(6) . . ?
O1_4 K1_4 N2_4 119.23(5) . . ?
O3_4 K1_4 N2_4 119.86(6) . . ?
O2_4 K1_4 N2_4 60.92(6) . . ?
O6_4 K1_4 N2_4 61.46(6) . . ?
O4_4 K1_4 N1_4 118.32(7) . . ?
O5_4 K1_4 N1_4 61.28(7) . . ?
O1_4 K1_4 N1_4 60.84(6) . . ?
O3_4 K1_4 N1_4 60.41(7) . . ?
O2_4 K1_4 N1_4 119.05(6) . . ?
O6_4 K1_4 N1_4 118.26(7) . . ?
N2_4 K1_4 N1_4 179.66(7) . . ?


#
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{c1c09fc9-fd71-46a0-9905-0030c968b25c}' y y y

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
"{c1c09fc9-fd71-46a0-9905-0030c968b25c}" "_publcif_info_datablock.publ_exptl"
loop_
_publcif_info_cif.paper_type
 CB

