data_Si9[(Me3Si)3Si]3

# start Validation Reply Form
_vrf_PLAT410_Si9Me3Si3Si3
;
PROBLEM: Short Intra H...H Contact  H32A     ..H34B     .       1.68 Ang.  
RESPONSE: This is due to disorder of K(2.2.2-cryptand) molecule. 
;
_vrf_PLAT213_Si9Me3Si3Si3
;
PROBLEM: Atom C28             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: This is due to high mobility of the cryptand molecules 
in the crystal and corresponding disorder problems.
;
_vrf_PLAT230_Si9Me3Si3Si3
;
PROBLEM: Hirshfeld Test Diff for    O4       --C42      .        7.3 s.u.  
RESPONSE: This is due to high mobility of the cryptand molecules 
in the crystal and corresponding disorder problems.
;
_vrf_PLAT234_Si9Me3Si3Si3
;
PROBLEM: Large Hirshfeld Difference O7       --C46_c    .       0.26 Ang.  
RESPONSE: the THF molecule is subject to significant disorder 
in the structure. 
;
_vrf_PLAT241_Si9Me3Si3Si3
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C29 Check 
RESPONSE: This is due to high mobility of the cryptand molecules 
in the crystal and corresponding disorder problems.
;
_vrf_PLAT242_Si9Me3Si3Si3
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: This is due to high mobility of the cryptand molecules 
in the crystal and corresponding disorder problems.
;
_vrf_PLAT340_Si9Me3Si3Si3
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01375 Ang.  
RESPONSE: ...
;
_vrf_PLAT360_Si9Me3Si3Si3
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C32      - C33      .       1.30 Ang.  
RESPONSE: This is due to high mobility of the cryptand molecules 
in the crystal and corresponding disorder problems.
;
_vrf_PLAT780_Si9Me3Si3Si3
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: These alerts are related to the disorder of THF solvent 
;
_vrf_PLAT910_Si9Me3Si3Si3
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: The unit cell is reasonable large and these low angle
reflections are probably missing due to the beamstop.
;
# end Validation Reply Form

_audit_update_record
;
2022-12-23 # Formatted by publCIF

;
_publcif_datablock.id '{991408cd-ae92-4e1e-b68e-b482c72909c7}'
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{991408cd-ae92-4e1e-b68e-b482c72909c7}' y y y
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C2.25 H5.75 K0.05 N0.09 O0.32 Si0.97' 
_chemical_formula_weight          68.21

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'
 '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'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
 
_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+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    15.0913(4)
_cell_length_b                    24.7859(6)
_cell_length_c                    23.9571(6)
_cell_angle_alpha                 90
_cell_angle_beta                  90.959(2)
_cell_angle_gamma                 90
_cell_volume                      8959.9(4)
_cell_formula_units_Z             87
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     124048
_cell_measurement_theta_min       2.61
_cell_measurement_theta_max       30.89
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'yellow'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.100          
_exptl_crystal_F_000              3208
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.570
_exptl_crystal_size_mid           0.550
_exptl_crystal_size_min           0.500
_exptl_absorpt_coefficient_mu     0.378
_shelx_estimated_absorpt_T_min    0.813
_shelx_estimated_absorpt_T_max    0.833
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.1778
_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    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Genix 3D HF Mo'
_diffrn_measurement_device        'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type   'STOE STADIVARI'
_diffrn_measurement_method        'rotation method, ω scans'
_diffrn_detector_area_resol_mean  5.81
_diffrn_reflns_number             123329
_diffrn_reflns_av_unetI/netI      0.0318
_diffrn_reflns_av_R_equivalents   0.0458
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -31
_diffrn_reflns_limit_k_max        32
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          2.608
_diffrn_reflns_theta_max          27.500
_diffrn_reflns_theta_full         25.242
_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              20571
_reflns_number_gt                 14270
_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        
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0630P)²+10.8111P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          20571
_refine_ls_number_parameters      748
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0952
_refine_ls_R_factor_gt            0.0610
_refine_ls_wR_factor_ref          0.1620
_refine_ls_wR_factor_gt           0.1433
_refine_ls_goodness_of_fit_ref    1.043
_refine_ls_restrained_S_all       1.046
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
Si1 Si 0.07526(6) 0.32163(4) 0.57554(4) 0.0457(2) Uani 1 1 d . . . . .
Si2 Si 0.00376(6) 0.24076(4) 0.61574(4) 0.0468(2) Uani 1 1 d . . . . .
Si3 Si 0.15900(6) 0.26463(4) 0.64435(4) 0.0439(2) Uani 1 1 d . . . . .
Si4 Si 0.23564(6) 0.19295(4) 0.54499(4) 0.04020(19) Uani 1 1 d . . . . .
Si5 Si 0.15339(6) 0.24915(4) 0.47420(4) 0.0418(2) Uani 1 1 d . . . . .
Si6 Si 0.08135(6) 0.16737(4) 0.51454(4) 0.0418(2) Uani 1 1 d . . . . .
Si7 Si 0.12157(6) 0.17532(4) 0.61153(4) 0.0421(2) Uani 1 1 d . . . . .
Si8 Si 0.22184(6) 0.28877(3) 0.55579(4) 0.04102(19) Uani 1 1 d . . . . .
Si9 Si 0.00962(6) 0.25383(4) 0.51595(4) 0.0433(2) Uani 1 1 d . . . . .
Si10 Si 0.13410(6) 0.09991(4) 0.66888(4) 0.0432(2) Uani 1 1 d . . . . .
Si11 Si 0.08968(11) 0.02329(5) 0.61853(5) 0.0775(4) Uani 1 1 d . . . . .
Si12 Si 0.04157(7) 0.11466(5) 0.74591(4) 0.0559(3) Uani 1 1 d . . . . .
Si13 Si 0.28495(7) 0.09182(4) 0.69434(4) 0.0518(2) Uani 1 1 d . . . . .
Si14 Si 0.34598(6) 0.34416(3) 0.54800(3) 0.03860(19) Uani 1 1 d . . . . .
Si15 Si 0.45230(7) 0.31928(5) 0.61609(4) 0.0590(3) Uani 1 1 d . . . . .
Si16 Si 0.40356(6) 0.33252(4) 0.45824(4) 0.0442(2) Uani 1 1 d . . . . .
Si17 Si 0.29901(8) 0.43369(4) 0.55948(5) 0.0626(3) Uani 1 1 d . . . . .
Si18 Si -0.11826(6) 0.26705(4) 0.46210(4) 0.0420(2) Uani 1 1 d . . . . .
Si19 Si -0.15630(7) 0.35887(4) 0.46445(5) 0.0529(2) Uani 1 1 d . . . . .
Si20 Si -0.09082(7) 0.24199(5) 0.36943(4) 0.0535(2) Uani 1 1 d . . . . .
Si21 Si -0.22904(7) 0.21174(4) 0.49937(5) 0.0579(3) Uani 1 1 d . . . . .
C1 C 0.4052(3) 0.3203(2) 0.68797(16) 0.0832(14) Uani 1 1 d . . . . .
H1A H 0.3532 0.2966 0.6891 0.125 Uiso 1 1 calc R U . . .
H1B H 0.3876 0.3571 0.6975 0.125 Uiso 1 1 calc R U . . .
H1C H 0.4500 0.3076 0.7150 0.125 Uiso 1 1 calc R U . . .
C2 C 0.5487(3) 0.3679(3) 0.6159(2) 0.105(2) Uani 1 1 d . . . . .
H2A H 0.5268 0.4048 0.6208 0.157 Uiso 1 1 calc R U . . .
H2B H 0.5794 0.3652 0.5803 0.157 Uiso 1 1 calc R U . . .
H2C H 0.5900 0.3590 0.6466 0.157 Uiso 1 1 calc R U . . .
C3 C 0.4935(3) 0.2496(2) 0.6021(2) 0.0880(15) Uani 1 1 d . . . . .
H3A H 0.5335 0.2383 0.6325 0.132 Uiso 1 1 calc R U . . .
H3B H 0.5254 0.2492 0.5668 0.132 Uiso 1 1 calc R U . . .
H3C H 0.4432 0.2247 0.5996 0.132 Uiso 1 1 calc R U . . .
C4 C 0.3297(3) 0.36427(19) 0.40388(16) 0.0703(11) Uani 1 1 d . . . . .
H4A H 0.3529 0.3566 0.3667 0.105 Uiso 1 1 calc R U . . .
H4B H 0.3280 0.4034 0.4097 0.105 Uiso 1 1 calc R U . . .
H4C H 0.2698 0.3495 0.4067 0.105 Uiso 1 1 calc R U . . .
C5 C 0.5152(3) 0.36583(17) 0.45445(18) 0.0667(11) Uani 1 1 d . . . . .
H5A H 0.5563 0.3485 0.4810 0.100 Uiso 1 1 calc R U . . .
H5B H 0.5096 0.4042 0.4638 0.100 Uiso 1 1 calc R U . . .
H5C H 0.5380 0.3622 0.4166 0.100 Uiso 1 1 calc R U . . .
C6 C 0.4159(2) 0.25942(15) 0.44013(16) 0.0567(9) Uani 1 1 d . . . . .
H6A H 0.3571 0.2432 0.4350 0.085 Uiso 1 1 calc R U . . .
H6B H 0.4479 0.2408 0.4704 0.085 Uiso 1 1 calc R U . . .
H6C H 0.4491 0.2560 0.4055 0.085 Uiso 1 1 calc R U . . .
C7 C 0.1997(3) 0.44847(18) 0.5133(2) 0.0877(15) Uani 1 1 d . . . . .
H7A H 0.1842 0.4867 0.5163 0.132 Uiso 1 1 calc R U . . .
H7B H 0.1495 0.4264 0.5250 0.132 Uiso 1 1 calc R U . . .
H7C H 0.2137 0.4400 0.4745 0.132 Uiso 1 1 calc R U . . .
C8 C 0.2659(4) 0.4446(2) 0.6336(2) 0.0976(17) Uani 1 1 d . . . . .
H8A H 0.3184 0.4424 0.6581 0.146 Uiso 1 1 calc R U . . .
H8B H 0.2232 0.4168 0.6443 0.146 Uiso 1 1 calc R U . . .
H8C H 0.2387 0.4803 0.6372 0.146 Uiso 1 1 calc R U . . .
C9 C 0.3900(4) 0.48196(18) 0.5414(3) 0.127(3) Uani 1 1 d . . . . .
H9A H 0.3708 0.5190 0.5491 0.191 Uiso 1 1 calc R U . . .
H9B H 0.4037 0.4784 0.5017 0.191 Uiso 1 1 calc R U . . .
H9C H 0.4431 0.4737 0.5640 0.191 Uiso 1 1 calc R U . . .
C10 C -0.0569(3) 0.40234(17) 0.4520(2) 0.0791(13) Uani 1 1 d . . . . .
H10A H -0.0744 0.4404 0.4528 0.119 Uiso 1 1 calc R U . . .
H10B H -0.0323 0.3938 0.4154 0.119 Uiso 1 1 calc R U . . .
H10C H -0.0120 0.3956 0.4812 0.119 Uiso 1 1 calc R U . . .
C11 C -0.0279(3) 0.2963(2) 0.33370(17) 0.0750(12) Uani 1 1 d . . . . .
H11A H 0.0267 0.3040 0.3549 0.113 Uiso 1 1 calc R U . . .
H11B H -0.0643 0.3290 0.3314 0.113 Uiso 1 1 calc R U . . .
H11C H -0.0129 0.2845 0.2960 0.113 Uiso 1 1 calc R U . . .
C12 C -0.0214(3) 0.17987(18) 0.36523(17) 0.0717(12) Uani 1 1 d . . . . .
H12A H -0.0194 0.1676 0.3264 0.108 Uiso 1 1 calc R U . . .
H12B H -0.0472 0.1515 0.3884 0.108 Uiso 1 1 calc R U . . .
H12C H 0.0388 0.1879 0.3788 0.108 Uiso 1 1 calc R U . . .
C13 C 0.0491(3) 0.0570(2) 0.79731(18) 0.0816(14) Uani 1 1 d . . . . .
H13A H 0.1092 0.0553 0.8133 0.122 Uiso 1 1 calc R U . . .
H13B H 0.0355 0.0231 0.7781 0.122 Uiso 1 1 calc R U . . .
H13C H 0.0066 0.0628 0.8272 0.122 Uiso 1 1 calc R U . . .
C14 C -0.2035(4) 0.37690(19) 0.5337(2) 0.0855(14) Uani 1 1 d . . . . .
H14A H -0.1612 0.3671 0.5634 0.128 Uiso 1 1 calc R U . . .
H14B H -0.2592 0.3573 0.5388 0.128 Uiso 1 1 calc R U . . .
H14C H -0.2148 0.4158 0.5350 0.128 Uiso 1 1 calc R U . . .
C15 C -0.0774(3) 0.1206(2) 0.7223(2) 0.0812(14) Uani 1 1 d . . . . .
H15A H -0.1148 0.1268 0.7548 0.122 Uiso 1 1 calc R U . . .
H15B H -0.0958 0.0872 0.7036 0.122 Uiso 1 1 calc R U . . .
H15C H -0.0837 0.1509 0.6963 0.122 Uiso 1 1 calc R U . . .
C16 C -0.2408(3) 0.37376(19) 0.4078(2) 0.0772(13) Uani 1 1 d . . . . .
H16A H -0.2935 0.3514 0.4134 0.116 Uiso 1 1 calc R U . . .
H16B H -0.2156 0.3656 0.3714 0.116 Uiso 1 1 calc R U . . .
H16C H -0.2573 0.4120 0.4093 0.116 Uiso 1 1 calc R U . . .
C17 C -0.1981(4) 0.13961(19) 0.4886(3) 0.133(3) Uani 1 1 d . . . . .
H17A H -0.2447 0.1163 0.5032 0.199 Uiso 1 1 calc R U . . .
H17B H -0.1421 0.1320 0.5083 0.199 Uiso 1 1 calc R U . . .
H17C H -0.1913 0.1327 0.4486 0.199 Uiso 1 1 calc R U . . .
C18 C -0.2450(3) 0.2261(2) 0.57494(19) 0.0862(15) Uani 1 1 d . . . . .
H18A H -0.2979 0.2071 0.5878 0.129 Uiso 1 1 calc R U . . .
H18B H -0.2525 0.2650 0.5804 0.129 Uiso 1 1 calc R U . . .
H18C H -0.1930 0.2137 0.5964 0.129 Uiso 1 1 calc R U . . .
C19 C -0.3391(3) 0.2239(2) 0.4638(2) 0.0847(14) Uani 1 1 d . . . . .
H19A H -0.3338 0.2174 0.4237 0.127 Uiso 1 1 calc R U . . .
H19B H -0.3576 0.2612 0.4701 0.127 Uiso 1 1 calc R U . . .
H19C H -0.3833 0.1993 0.4792 0.127 Uiso 1 1 calc R U . . .
C20 C 0.0745(3) 0.17799(19) 0.78290(17) 0.0750(12) Uani 1 1 d . . . . .
H20A H 0.0736 0.2081 0.7564 0.112 Uiso 1 1 calc R U . . .
H20B H 0.1344 0.1739 0.7988 0.112 Uiso 1 1 calc R U . . .
H20C H 0.0328 0.1852 0.8129 0.112 Uiso 1 1 calc R U . . .
C21 C -0.1990(3) 0.2293(2) 0.33133(17) 0.0714(12) Uani 1 1 d . . . . .
H21A H -0.1877 0.2223 0.2918 0.107 Uiso 1 1 calc R U . . .
H21B H -0.2372 0.2611 0.3347 0.107 Uiso 1 1 calc R U . . .
H21C H -0.2284 0.1979 0.3477 0.107 Uiso 1 1 calc R U . . .
C22 C 0.3343(3) 0.15999(18) 0.70665(19) 0.0703(11) Uani 1 1 d . . . . .
H22A H 0.3030 0.1780 0.7370 0.106 Uiso 1 1 calc R U . . .
H22B H 0.3286 0.1816 0.6725 0.106 Uiso 1 1 calc R U . . .
H22C H 0.3971 0.1562 0.7169 0.106 Uiso 1 1 calc R U . . .
C23 C 0.2996(3) 0.0504(2) 0.7590(2) 0.0960(17) Uani 1 1 d . . . . .
H23A H 0.3630 0.0468 0.7680 0.144 Uiso 1 1 calc R U . . .
H23B H 0.2738 0.0146 0.7530 0.144 Uiso 1 1 calc R U . . .
H23C H 0.2698 0.0682 0.7901 0.144 Uiso 1 1 calc R U . . .
C24 C 0.1540(4) 0.0153(2) 0.5525(2) 0.1007(18) Uani 1 1 d . . . . .
H24A H 0.2166 0.0091 0.5619 0.151 Uiso 1 1 calc R U . . .
H24B H 0.1482 0.0481 0.5300 0.151 Uiso 1 1 calc R U . . .
H24C H 0.1307 -0.0155 0.5313 0.151 Uiso 1 1 calc R U . . .
C25 C 0.1113(6) -0.03744(19) 0.6645(2) 0.136(3) Uani 1 1 d . . . . .
H25A H 0.0777 -0.0340 0.6989 0.203 Uiso 1 1 calc R U . . .
H25B H 0.1748 -0.0396 0.6737 0.203 Uiso 1 1 calc R U . . .
H25C H 0.0929 -0.0702 0.6447 0.203 Uiso 1 1 calc R U . . .
C26 C 0.3484(3) 0.0586(2) 0.6372(2) 0.1004(18) Uani 1 1 d . . . . .
H26A H 0.4111 0.0558 0.6483 0.151 Uiso 1 1 calc R U . . .
H26B H 0.3430 0.0802 0.6030 0.151 Uiso 1 1 calc R U . . .
H26C H 0.3245 0.0224 0.6303 0.151 Uiso 1 1 calc R U . . .
C27 C -0.0308(4) 0.0265(3) 0.5977(3) 0.123(2) Uani 1 1 d . . . . .
H27A H -0.0457 -0.0045 0.5740 0.185 Uiso 1 1 calc R U . . .
H27B H -0.0423 0.0600 0.5771 0.185 Uiso 1 1 calc R U . . .
H27C H -0.0671 0.0257 0.6312 0.185 Uiso 1 1 calc R U . . .
K1 K 0.37182(6) 0.02943(3) 0.29581(3) 0.0570(2) Uani 1 1 d . . . . .
O1 O 0.4998(2) 0.06360(13) 0.22173(14) 0.0849(9) Uani 1 1 d . . . . .
O2 O 0.3878(2) -0.05120(12) 0.38332(13) 0.0754(8) Uani 1 1 d . . . . .
O3 O 0.2138(2) 0.04457(13) 0.23172(18) 0.0904(11) Uani 1 1 d . . . . .
O4 O 0.2218(4) 0.07394(19) 0.34344(15) 0.137(2) Uani 1 1 d . . . . .
O5 O 0.5077(4) 0.09746(16) 0.33384(18) 0.1216(16) Uani 1 1 d . . . . .
O6 O 0.3780(2) -0.08427(12) 0.27156(15) 0.0887(10) Uani 1 1 d . . . . .
N1 N 0.3616(2) -0.00942(15) 0.17723(14) 0.0689(9) Uani 1 1 d . . . . .
N2 N 0.3803(4) 0.06072(19) 0.41670(16) 0.1175(19) Uani 1 1 d D . . . .
C28 C 0.5160(5) 0.1028(4) 0.3946(4) 0.192(5) Uani 1 1 d . . . . .
H28A H 0.5529 0.1348 0.4035 0.230 Uiso 1 1 calc R U . . .
H28B H 0.5468 0.0707 0.4098 0.230 Uiso 1 1 calc R U . . .
C29 C 0.4254(12) 0.1088(4) 0.4234(3) 0.260(9) Uani 1 1 d D . . . .
H29A H 0.4344 0.1168 0.4636 0.313 Uiso 1 1 calc R U . . .
H29B H 0.3911 0.1387 0.4062 0.313 Uiso 1 1 calc R U . . .
C30 C 0.5677(5) 0.1114(4) 0.2972(5) 0.168(4) Uani 1 1 d . . . . .
H30A H 0.6241 0.0949 0.3100 0.201 Uiso 1 1 calc R U . . .
H30B H 0.5753 0.1509 0.3008 0.201 Uiso 1 1 calc R U . . .
C31 C 0.5602(4) 0.1009(3) 0.2408(3) 0.134(3) Uani 1 1 d . . . . .
H31A H 0.5465 0.1354 0.2219 0.160 Uiso 1 1 calc R U . . .
H31B H 0.6192 0.0893 0.2281 0.160 Uiso 1 1 calc R U . . .
C32 C 0.4316(7) 0.0156(3) 0.1478(3) 0.149(3) Uani 1 1 d . . . . .
H32A H 0.4665 -0.0144 0.1320 0.179 Uiso 1 1 calc R U . . .
H32B H 0.4028 0.0339 0.1156 0.179 Uiso 1 1 calc R U . . .
C33 C 0.4900(4) 0.0498(4) 0.1672(2) 0.133(3) Uani 1 1 d . . . . .
H33A H 0.4796 0.0839 0.1466 0.160 Uiso 1 1 calc R U . . .
H33B H 0.5484 0.0363 0.1553 0.160 Uiso 1 1 calc R U . . .
C34 C 0.3720(5) -0.0674(2) 0.1746(2) 0.111(2) Uani 1 1 d . . . . .
H34A H 0.3196 -0.0814 0.1539 0.134 Uiso 1 1 calc R U . . .
H34B H 0.4240 -0.0743 0.1510 0.134 Uiso 1 1 calc R U . . .
C35 C 0.3822(7) -0.0988(3) 0.2206(3) 0.161(4) Uani 1 1 d . . . . .
H35A H 0.3379 -0.1280 0.2161 0.194 Uiso 1 1 calc R U . . .
H35B H 0.4409 -0.1162 0.2169 0.194 Uiso 1 1 calc R U . . .
C36 C 0.3802(5) -0.1186(2) 0.3167(3) 0.126(3) Uani 1 1 d . . . . .
H36A H 0.3272 -0.1419 0.3128 0.151 Uiso 1 1 calc R U . . .
H36B H 0.4322 -0.1423 0.3115 0.151 Uiso 1 1 calc R U . . .
C37 C 0.3834(8) -0.1034(2) 0.3680(3) 0.193(5) Uani 1 1 d . . . . .
H37A H 0.4354 -0.1216 0.3854 0.231 Uiso 1 1 calc R U . . .
H37B H 0.3303 -0.1187 0.3859 0.231 Uiso 1 1 calc R U . . .
C38 C -0.3877(9) 0.0361(3) 0.5636(3) 0.228(6) Uani 1 1 d . . . . .
H38A H -0.3325 0.0506 0.5475 0.274 Uiso 1 1 calc R U . . .
H38B H -0.4374 0.0554 0.5449 0.274 Uiso 1 1 calc R U . . .
C39 C 0.3936(4) 0.0168(3) 0.4528(2) 0.1007(18) Uani 1 1 d . . . . .
H39A H 0.4534 0.0214 0.4696 0.121 Uiso 1 1 calc R U . . .
H39B H 0.3510 0.0213 0.4834 0.121 Uiso 1 1 calc R U . . .
C40 C 0.2296(6) 0.1002(3) 0.3917(4) 0.148(3) Uani 1 1 d . . . . .
H40A H 0.2522 0.1368 0.3837 0.177 Uiso 1 1 calc R U . . .
H40B H 0.1695 0.1044 0.4070 0.177 Uiso 1 1 calc R U . . .
C41 C 0.2810(9) 0.0787(5) 0.4312(3) 0.236(8) Uani 1 1 d . . . . .
H41A H 0.2500 0.0466 0.4457 0.283 Uiso 1 1 calc R U . . .
H41B H 0.2850 0.1051 0.4622 0.283 Uiso 1 1 calc R U . . .
C42 C 0.1506(4) 0.0839(3) 0.3106(4) 0.128(3) Uani 1 1 d . . . . .
H42A H 0.0976 0.0735 0.3319 0.153 Uiso 1 1 calc R U . . .
H42B H 0.1475 0.1234 0.3051 0.153 Uiso 1 1 calc R U . . .
C43 C 0.1427(4) 0.0610(4) 0.2600(3) 0.157(4) Uani 1 1 d . . . . .
H43A H 0.1037 0.0292 0.2641 0.189 Uiso 1 1 calc R U . . .
H43B H 0.1104 0.0869 0.2357 0.189 Uiso 1 1 calc R U . . .
C44 C 0.2107(4) 0.0261(3) 0.1793(3) 0.125(3) Uani 1 1 d . . . . .
H44A H 0.1670 -0.0037 0.1787 0.150 Uiso 1 1 calc R U . . .
H44B H 0.1847 0.0554 0.1562 0.150 Uiso 1 1 calc R U . . .
C45 C 0.2793(5) 0.0087(4) 0.1526(3) 0.197(5) Uani 1 1 d . . . . .
H45A H 0.2952 0.0379 0.1265 0.237 Uiso 1 1 calc R U . . .
H45B H 0.2575 -0.0216 0.1292 0.237 Uiso 1 1 calc R U . . .
O7 O 0.3308(5) 0.1711(5) 0.2472(4) 0.275(5) Uani 1 1 d . . . . .
C46 C -0.2377(12) 0.3111(5) 0.7102(3) 0.252(9) Uani 1 1 d . . . . .
H46A H -0.2790 0.3412 0.7021 0.302 Uiso 1 1 calc R U . . .
H46B H -0.2117 0.2992 0.6746 0.302 Uiso 1 1 calc R U . . .
C47 C 0.2609(12) 0.2481(4) 0.2879(6) 0.246(8) Uani 1 1 d . . . . .
H47A H 0.2726 0.2873 0.2894 0.296 Uiso 1 1 calc R U . . .
H47B H 0.2264 0.2371 0.3209 0.296 Uiso 1 1 calc R U . . .
C48 C 0.3414(9) 0.2171(5) 0.2828(4) 0.215(6) Uani 1 1 d . . . . .
H48A H 0.3884 0.2406 0.2677 0.257 Uiso 1 1 calc R U . . .
H48B H 0.3611 0.2048 0.3203 0.257 Uiso 1 1 calc R U . . .
C49 C -0.2836(9) 0.2683(3) 0.7344(5) 0.226(7) Uani 1 1 d . . . . .
H49A H -0.2854 0.2373 0.7084 0.271 Uiso 1 1 calc R U . . .
H49B H -0.3454 0.2794 0.7417 0.271 Uiso 1 1 calc R U . . .
 
 
_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_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Si1 Si9 2.4075(13) . ?
Si1 Si8 2.4115(12) . ?
Si1 Si2 2.4786(13) . ?
Si1 Si3 2.4981(13) . ?
Si2 Si7 2.4100(13) . ?
Si2 Si9 2.4156(13) . ?
Si2 Si3 2.5010(13) . ?
Si3 Si7 2.4130(13) . ?
Si3 Si8 2.4137(12) . ?
Si4 Si8 2.3985(12) . ?
Si4 Si7 2.4057(12) . ?
Si4 Si5 2.5072(12) . ?
Si4 Si6 2.5098(12) . ?
Si5 Si8 2.4050(12) . ?
Si5 Si9 2.4071(12) . ?
Si5 Si6 2.5019(12) . ?
Si6 Si7 2.3997(12) . ?
Si6 Si9 2.4015(13) . ?
Si7 Si10 2.3258(12) . ?
Si8 Si14 2.3326(12) . ?
Si9 Si18 2.3264(12) . ?
Si10 Si11 2.3416(14) . ?
Si10 Si13 2.3556(14) . ?
Si10 Si12 2.3612(14) . ?
Si11 C27 1.878(6) . ?
Si11 C24 1.879(5) . ?
Si11 C25 1.891(5) . ?
Si12 C20 1.866(5) . ?
Si12 C15 1.879(4) . ?
Si12 C13 1.888(4) . ?
Si13 C22 1.868(4) . ?
Si13 C23 1.869(4) . ?
Si13 C26 1.875(5) . ?
Si14 Si17 2.3472(13) . ?
Si14 Si16 2.3506(12) . ?
Si14 Si15 2.3513(13) . ?
Si15 C3 1.868(5) . ?
Si15 C1 1.874(4) . ?
Si15 C2 1.890(5) . ?
Si16 C4 1.873(4) . ?
Si16 C6 1.873(4) . ?
Si16 C5 1.880(4) . ?
Si17 C8 1.872(5) . ?
Si17 C9 1.878(4) . ?
Si17 C7 1.884(5) . ?
Si18 Si19 2.3480(13) . ?
Si18 Si20 2.3489(14) . ?
Si18 Si21 2.3498(13) . ?
Si19 C14 1.870(5) . ?
Si19 C10 1.875(4) . ?
Si19 C16 1.883(4) . ?
Si20 C11 1.864(5) . ?
Si20 C12 1.866(4) . ?
Si20 C21 1.884(4) . ?
Si21 C18 1.865(5) . ?
Si21 C17 1.867(5) . ?
Si21 C19 1.878(4) . ?
K1 O1 2.777(3) . ?
K1 O4 2.780(4) . ?
K1 O5 2.796(4) . ?
K1 O3 2.839(4) . ?
K1 O6 2.879(3) . ?
K1 O2 2.904(3) . ?
K1 N2 2.999(4) . ?
K1 N1 3.001(3) . ?
O1 C33 1.357(7) . ?
O1 C31 1.371(7) . ?
O2 C38 1.325(7) 3_556 ?
O2 C37 1.347(7) . ?
O3 C44 1.337(7) . ?
O3 C43 1.341(6) . ?
O4 C40 1.329(8) . ?
O4 C42 1.344(9) . ?
O5 C30 1.318(9) . ?
O5 C28 1.465(9) . ?
O6 C35 1.276(7) . ?
O6 C36 1.375(7) . ?
N1 C32 1.423(8) . ?
N1 C45 1.438(6) . ?
N1 C34 1.446(6) . ?
N2 C29 1.381(9) . ?
N2 C39 1.403(7) . ?
N2 C41 1.608(12) . ?
C28 C29 1.549(16) . ?
C30 C31 1.377(10) . ?
C32 C33 1.302(9) . ?
C34 C35 1.355(8) . ?
C36 C37 1.285(9) . ?
C38 O2 1.325(7) 3_556 ?
C38 C39 1.372(9) 3_556 ?
C39 C38 1.372(9) 3_556 ?
C40 C41 1.325(10) . ?
C42 C43 1.342(10) . ?
C44 C45 1.299(8) . ?
O7 C46 1.421(14) 4_665 ?
O7 C48 1.430(11) . ?
C46 C49 1.398(17) . ?
C46 O7 1.421(14) 4_566 ?
C47 C48 1.445(16) . ?
C47 C49 1.493(14) 4_665 ?
C49 C47 1.493(14) 4_566 ?
 
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
Si9 Si1 Si8 91.01(4) . . ?
Si9 Si1 Si2 59.24(4) . . ?
Si8 Si1 Si2 102.12(4) . . ?
Si9 Si1 Si3 101.26(4) . . ?
Si8 Si1 Si3 58.86(4) . . ?
Si2 Si1 Si3 60.33(4) . . ?
Si7 Si2 Si9 90.55(4) . . ?
Si7 Si2 Si1 101.64(4) . . ?
Si9 Si2 Si1 58.91(4) . . ?
Si7 Si2 Si3 58.82(4) . . ?
Si9 Si2 Si3 100.95(4) . . ?
Si1 Si2 Si3 60.22(4) . . ?
Si7 Si3 Si8 91.96(4) . . ?
Si7 Si3 Si1 100.99(4) . . ?
Si8 Si3 Si1 58.78(4) . . ?
Si7 Si3 Si2 58.71(4) . . ?
Si8 Si3 Si2 101.40(4) . . ?
Si1 Si3 Si2 59.45(4) . . ?
Si8 Si4 Si7 92.52(4) . . ?
Si8 Si4 Si5 58.66(4) . . ?
Si7 Si4 Si5 101.38(4) . . ?
Si8 Si4 Si6 101.52(4) . . ?
Si7 Si4 Si6 58.40(4) . . ?
Si5 Si4 Si6 59.83(3) . . ?
Si8 Si5 Si9 91.17(4) . . ?
Si8 Si5 Si6 101.56(4) . . ?
Si9 Si5 Si6 58.54(4) . . ?
Si8 Si5 Si4 58.41(4) . . ?
Si9 Si5 Si4 100.68(4) . . ?
Si6 Si5 Si4 60.14(3) . . ?
Si7 Si6 Si9 91.14(4) . . ?
Si7 Si6 Si5 101.71(4) . . ?
Si9 Si6 Si5 58.76(4) . . ?
Si7 Si6 Si4 58.63(4) . . ?
Si9 Si6 Si4 100.76(4) . . ?
Si5 Si6 Si4 60.04(3) . . ?
Si10 Si7 Si6 121.52(5) . . ?
Si10 Si7 Si4 119.04(5) . . ?
Si6 Si7 Si4 62.97(4) . . ?
Si10 Si7 Si2 124.68(5) . . ?
Si6 Si7 Si2 85.47(4) . . ?
Si4 Si7 Si2 116.24(5) . . ?
Si10 Si7 Si3 121.90(5) . . ?
Si6 Si7 Si3 116.42(5) . . ?
Si4 Si7 Si3 83.28(4) . . ?
Si2 Si7 Si3 62.47(4) . . ?
Si14 Si8 Si4 120.19(5) . . ?
Si14 Si8 Si5 120.66(5) . . ?
Si4 Si8 Si5 62.93(4) . . ?
Si14 Si8 Si1 123.89(5) . . ?
Si4 Si8 Si1 115.93(4) . . ?
Si5 Si8 Si1 85.10(4) . . ?
Si14 Si8 Si3 122.96(5) . . ?
Si4 Si8 Si3 83.42(4) . . ?
Si5 Si8 Si3 116.32(4) . . ?
Si1 Si8 Si3 62.36(4) . . ?
Si18 Si9 Si6 119.20(5) . . ?
Si18 Si9 Si5 121.44(5) . . ?
Si6 Si9 Si5 62.70(4) . . ?
Si18 Si9 Si1 124.04(5) . . ?
Si6 Si9 Si1 116.75(5) . . ?
Si5 Si9 Si1 85.14(4) . . ?
Si18 Si9 Si2 121.60(5) . . ?
Si6 Si9 Si2 85.31(4) . . ?
Si5 Si9 Si2 116.93(5) . . ?
Si1 Si9 Si2 61.85(4) . . ?
Si7 Si10 Si11 109.13(5) . . ?
Si7 Si10 Si13 106.86(5) . . ?
Si11 Si10 Si13 109.35(6) . . ?
Si7 Si10 Si12 107.09(5) . . ?
Si11 Si10 Si12 111.12(6) . . ?
Si13 Si10 Si12 113.11(5) . . ?
C27 Si11 C24 107.0(3) . . ?
C27 Si11 C25 110.2(3) . . ?
C24 Si11 C25 108.6(3) . . ?
C27 Si11 Si10 111.7(2) . . ?
C24 Si11 Si10 111.82(17) . . ?
C25 Si11 Si10 107.48(18) . . ?
C20 Si12 C15 108.8(2) . . ?
C20 Si12 C13 108.3(2) . . ?
C15 Si12 C13 107.6(2) . . ?
C20 Si12 Si10 110.20(14) . . ?
C15 Si12 Si10 110.59(15) . . ?
C13 Si12 Si10 111.25(16) . . ?
C22 Si13 C23 108.9(2) . . ?
C22 Si13 C26 107.8(2) . . ?
C23 Si13 C26 108.1(3) . . ?
C22 Si13 Si10 110.15(14) . . ?
C23 Si13 Si10 111.23(17) . . ?
C26 Si13 Si10 110.59(18) . . ?
Si8 Si14 Si17 107.61(5) . . ?
Si8 Si14 Si16 108.10(4) . . ?
Si17 Si14 Si16 109.89(5) . . ?
Si8 Si14 Si15 109.26(5) . . ?
Si17 Si14 Si15 111.75(6) . . ?
Si16 Si14 Si15 110.13(5) . . ?
C3 Si15 C1 108.0(2) . . ?
C3 Si15 C2 109.3(3) . . ?
C1 Si15 C2 107.3(2) . . ?
C3 Si15 Si14 110.07(16) . . ?
C1 Si15 Si14 111.65(16) . . ?
C2 Si15 Si14 110.34(17) . . ?
C4 Si16 C6 107.80(19) . . ?
C4 Si16 C5 107.8(2) . . ?
C6 Si16 C5 108.73(18) . . ?
C4 Si16 Si14 111.09(14) . . ?
C6 Si16 Si14 111.74(13) . . ?
C5 Si16 Si14 109.61(13) . . ?
C8 Si17 C9 109.6(3) . . ?
C8 Si17 C7 107.9(2) . . ?
C9 Si17 C7 108.6(3) . . ?
C8 Si17 Si14 109.46(19) . . ?
C9 Si17 Si14 110.60(17) . . ?
C7 Si17 Si14 110.72(16) . . ?
Si9 Si18 Si19 108.91(5) . . ?
Si9 Si18 Si20 109.22(5) . . ?
Si19 Si18 Si20 109.03(5) . . ?
Si9 Si18 Si21 107.22(5) . . ?
Si19 Si18 Si21 112.37(5) . . ?
Si20 Si18 Si21 110.04(5) . . ?
C14 Si19 C10 108.8(2) . . ?
C14 Si19 C16 109.2(2) . . ?
C10 Si19 C16 107.9(2) . . ?
C14 Si19 Si18 110.48(16) . . ?
C10 Si19 Si18 110.89(15) . . ?
C16 Si19 Si18 109.61(16) . . ?
C11 Si20 C12 106.3(2) . . ?
C11 Si20 C21 110.0(2) . . ?
C12 Si20 C21 108.6(2) . . ?
C11 Si20 Si18 110.01(15) . . ?
C12 Si20 Si18 112.16(14) . . ?
C21 Si20 Si18 109.69(14) . . ?
C18 Si21 C17 110.7(3) . . ?
C18 Si21 C19 106.4(2) . . ?
C17 Si21 C19 108.2(3) . . ?
C18 Si21 Si18 111.22(15) . . ?
C17 Si21 Si18 108.97(17) . . ?
C19 Si21 Si18 111.34(17) . . ?
O1 K1 O4 136.14(12) . . ?
O1 K1 O5 60.67(13) . . ?
O4 K1 O5 102.99(18) . . ?
O1 K1 O3 101.59(12) . . ?
O4 K1 O3 59.16(13) . . ?
O5 K1 O3 134.54(12) . . ?
O1 K1 O6 98.29(10) . . ?
O4 K1 O6 120.04(15) . . ?
O5 K1 O6 129.04(14) . . ?
O3 K1 O6 92.87(10) . . ?
O1 K1 O2 128.40(10) . . ?
O4 K1 O2 92.00(10) . . ?
O5 K1 O2 97.37(10) . . ?
O3 K1 O2 122.69(10) . . ?
O6 K1 O2 57.95(10) . . ?
O1 K1 N2 121.29(15) . . ?
O4 K1 N2 61.51(16) . . ?
O5 K1 N2 60.66(16) . . ?
O3 K1 N2 120.67(14) . . ?
O6 K1 N2 116.55(12) . . ?
O2 K1 N2 58.60(11) . . ?
O1 K1 N1 61.20(11) . . ?
O4 K1 N1 119.11(13) . . ?
O5 K1 N1 121.86(13) . . ?
O3 K1 N1 60.07(10) . . ?
O6 K1 N1 59.75(11) . . ?
O2 K1 N1 117.71(10) . . ?
N2 K1 N1 176.23(13) . . ?
C33 O1 C31 123.6(5) . . ?
C33 O1 K1 118.2(3) . . ?
C31 O1 K1 117.2(4) . . ?
C38 O2 C37 122.1(5) 3_556 . ?
C38 O2 K1 119.8(4) 3_556 . ?
C37 O2 K1 117.5(4) . . ?
C44 O3 C43 124.2(5) . . ?
C44 O3 K1 118.6(3) . . ?
C43 O3 K1 116.0(4) . . ?
C40 O4 C42 118.5(5) . . ?
C40 O4 K1 119.4(5) . . ?
C42 O4 K1 118.7(4) . . ?
C30 O5 C28 126.2(6) . . ?
C30 O5 K1 116.7(4) . . ?
C28 O5 K1 115.4(5) . . ?
C35 O6 C36 125.2(5) . . ?
C35 O6 K1 118.2(4) . . ?
C36 O6 K1 116.5(3) . . ?
C32 N1 C45 107.7(7) . . ?
C32 N1 C34 109.2(5) . . ?
C45 N1 C34 112.7(6) . . ?
C32 N1 K1 107.6(3) . . ?
C45 N1 K1 108.6(3) . . ?
C34 N1 K1 110.8(3) . . ?
C29 N2 C39 122.3(7) . . ?
C29 N2 C41 101.2(8) . . ?
C39 N2 C41 101.9(6) . . ?
C29 N2 K1 110.4(4) . . ?
C39 N2 K1 113.4(3) . . ?
C41 N2 K1 104.8(4) . . ?
O5 C28 C29 113.0(6) . . ?
N2 C29 C28 107.6(9) . . ?
O5 C30 C31 123.9(6) . . ?
O1 C31 C30 119.9(5) . . ?
C33 C32 N1 127.6(5) . . ?
C32 C33 O1 124.8(5) . . ?
C35 C34 N1 123.2(5) . . ?
O6 C35 C34 127.4(5) . . ?
C37 C36 O6 124.9(5) . . ?
C36 C37 O2 122.8(6) . . ?
O2 C38 C39 122.9(5) 3_556 3_556 ?
C38 C39 N2 123.9(5) 3_556 . ?
C41 C40 O4 117.8(7) . . ?
C40 C41 N2 119.6(8) . . ?
C43 C42 O4 120.6(5) . . ?
O3 C43 C42 121.6(7) . . ?
C45 C44 O3 124.0(5) . . ?
C44 C45 N1 126.3(6) . . ?
C46 O7 C48 101.5(11) 4_665 . ?
C49 C46 O7 109.7(7) . 4_566 ?
C48 C47 C49 98.6(10) . 4_665 ?
O7 C48 C47 112.8(10) . . ?
C46 C49 C47 110.1(10) . 4_566 ?
 
_refine_diff_density_max    1.018
_refine_diff_density_min   -0.858
_refine_diff_density_rms    0.065


loop_
_publcif_info_cif.paper_type
 E

