 
data_250501a_0m_a
 
_audit_creation_method            'SHELXL-2019/3'
_shelx_SHELXL_version_number      '2019/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C9.33 H21.12 Ge0.33 K0.33 O2 Si1.33' 
_chemical_formula_weight          240.06

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'
 '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'
 'Ge'  'Ge'   0.1547   1.8001
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_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                    11.0048(4)
_cell_length_b                    12.0426(6)
_cell_length_c                    33.1989(17)
_cell_angle_alpha                 82.180(2)
_cell_angle_beta                  87.994(2)
_cell_angle_gamma                 66.680(2)
_cell_volume                      4001.9(3)
_cell_formula_units_Z             12
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     9945
_cell_measurement_theta_min       2.28
_cell_measurement_theta_max       26.25
 
_exptl_crystal_description         'plate'
_exptl_crystal_colour             'pale red'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     1.195          
_exptl_crystal_F_000              1545
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.200
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     1.022
_shelx_estimated_absorpt_T_min    0.822
_shelx_estimated_absorpt_T_max    0.905
_exptl_absorpt_correction_type    Multi-Scan
_exptl_absorpt_correction_T_min   0.750
_exptl_absorpt_correction_T_max    0.862
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             84484
_diffrn_reflns_av_unetI/netI      0.0752
_diffrn_reflns_av_R_equivalents   0.0917
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -41
_diffrn_reflns_limit_l_max        41
_diffrn_reflns_theta_min          1.879
_diffrn_reflns_theta_max          26.380
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              16327
_reflns_number_gt                 11538
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_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)+(0.0864P)²] 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          16327
_refine_ls_number_parameters      909
_refine_ls_number_restraints      732
_refine_ls_R_factor_all           0.0863
_refine_ls_R_factor_gt            0.0591
_refine_ls_wR_factor_ref          0.1602
_refine_ls_wR_factor_gt           0.1497
_refine_ls_goodness_of_fit_ref    1.074
_refine_ls_restrained_S_all       1.066
_refine_ls_shift/su_max           0.002
_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
Ge1 Ge 0.24160(3) 0.62417(3) 0.63264(2) 0.02924(11) Uani 1 1 d . . . . .
Ge2 Ge 0.62364(4) 0.88923(3) 0.87894(2) 0.03599(12) Uani 1 1 d . . . . .
K1 K 0.92213(8) 0.61990(7) 0.62435(2) 0.03709(19) Uani 1 1 d . . . . .
K2 K 0.94579(8) 0.88204(7) 0.87825(3) 0.0406(2) Uani 1 1 d . . . . .
Si1 Si 0.46746(10) 0.35567(9) 0.62826(3) 0.0340(2) Uani 1 1 d . . . . .
Si2 Si 0.50678(9) 0.50434(10) 0.69212(3) 0.0355(2) Uani 1 1 d . . . . .
Si3 Si 0.23633(9) 0.76452(9) 0.54145(3) 0.0330(2) Uani 1 1 d . . . . .
Si4 Si 0.21103(10) 0.90512(9) 0.61450(3) 0.0373(2) Uani 1 1 d . . . . .
Si5 Si 0.42754(14) 1.08141(15) 0.80551(4) 0.0733(5) Uani 1 1 d . . . . .
Si6 Si 0.39221(11) 1.14027(10) 0.89434(5) 0.0582(4) Uani 1 1 d . . . . .
Si7 Si 0.66364(12) 0.63740(12) 0.84845(4) 0.0515(3) Uani 1 1 d . . . . .
Si8 Si 0.55063(13) 0.67880(9) 0.93425(3) 0.0464(3) Uani 1 1 d . . . . .
O1 O 0.7086(3) 0.8034(3) 0.57565(8) 0.0520(7) Uani 1 1 d . . . . .
O2 O 0.7782(3) 0.8476(2) 0.65020(9) 0.0494(7) Uani 1 1 d . . . . .
O3 O 0.8987(3) 0.6452(3) 0.70808(8) 0.0556(8) Uani 1 1 d . . . . .
O4 O 1.0220(3) 0.4165(3) 0.68320(12) 0.0744(11) Uani 1 1 d . . . . .
O5 O 0.9613(4) 0.3816(3) 0.60723(14) 0.0861(12) Uani 1 1 d . . . . .
O6 O 0.8559(3) 0.5853(4) 0.54547(10) 0.0714(10) Uani 1 1 d . . . . .
C1 C 0.4449(3) 0.5107(3) 0.63959(10) 0.0261(7) Uani 1 1 d . . . . .
C2 C 0.5115(3) 0.5700(3) 0.60596(11) 0.0317(8) Uani 1 1 d . . . . .
H2A H 0.605555 0.545683 0.613648 0.038 Uiso 1 1 calc R U . . .
H2B H 0.508750 0.539054 0.580024 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4429(3) 0.7097(3) 0.59974(11) 0.0313(8) Uani 1 1 d . . . . .
H3A H 0.477925 0.742355 0.575162 0.038 Uiso 1 1 calc R U . . .
H3B H 0.463571 0.741843 0.623327 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2901(3) 0.7547(3) 0.59489(10) 0.0272(7) Uani 1 1 d . . . . .
C5 C 0.6469(4) 0.2578(4) 0.61951(15) 0.0584(12) Uani 1 1 d . . . . .
H5A H 0.651599 0.201265 0.600317 0.088 Uiso 1 1 calc R U . . .
H5B H 0.689477 0.211414 0.645384 0.088 Uiso 1 1 calc R U . . .
H5C H 0.692426 0.310164 0.608290 0.088 Uiso 1 1 calc R U . . .
C6 C 0.3826(5) 0.3555(4) 0.58061(12) 0.0531(11) Uani 1 1 d . . . . .
H6A H 0.426673 0.380207 0.557038 0.080 Uiso 1 1 calc R U . . .
H6B H 0.289891 0.412858 0.580525 0.080 Uiso 1 1 calc R U . . .
H6C H 0.386767 0.273285 0.579245 0.080 Uiso 1 1 calc R U . . .
C7 C 0.4025(4) 0.2729(4) 0.66982(12) 0.0478(10) Uani 1 1 d . . . . .
H7A H 0.309676 0.323383 0.674596 0.072 Uiso 1 1 calc R U . . .
H7B H 0.454845 0.256710 0.694834 0.072 Uiso 1 1 calc R U . . .
H7C H 0.408921 0.195545 0.661713 0.072 Uiso 1 1 calc R U . . .
C8 C 0.6611(4) 0.3641(4) 0.70853(14) 0.0612(13) Uani 1 1 d . . . . .
H8A H 0.642070 0.290987 0.709125 0.092 Uiso 1 1 calc R U . . .
H8B H 0.689510 0.368336 0.735723 0.092 Uiso 1 1 calc R U . . .
H8C H 0.731663 0.360311 0.689239 0.092 Uiso 1 1 calc R U . . .
C9 C 0.3839(4) 0.5040(4) 0.73268(12) 0.0537(11) Uani 1 1 d . . . . .
H9A H 0.308139 0.582826 0.729471 0.081 Uiso 1 1 calc R U . . .
H9B H 0.425847 0.490076 0.759496 0.081 Uiso 1 1 calc R U . . .
H9C H 0.353569 0.438791 0.730277 0.081 Uiso 1 1 calc R U . . .
C10 C 0.5617(5) 0.6308(4) 0.69792(15) 0.0691(14) Uani 1 1 d . . . . .
H10A H 0.627479 0.631863 0.677356 0.104 Uiso 1 1 calc R U . . .
H10B H 0.601022 0.617315 0.725107 0.104 Uiso 1 1 calc R U . . .
H10C H 0.485201 0.709134 0.694298 0.104 Uiso 1 1 calc R U . . .
C11 C 0.3520(4) 0.6436(4) 0.51223(11) 0.0453(10) Uani 1 1 d . . . . .
H11A H 0.321305 0.660788 0.483813 0.068 Uiso 1 1 calc R U . . .
H11B H 0.354014 0.563827 0.524141 0.068 Uiso 1 1 calc R U . . .
H11C H 0.441090 0.643006 0.513442 0.068 Uiso 1 1 calc R U . . .
C12 C 0.2263(5) 0.9082(4) 0.50818(13) 0.0600(12) Uani 1 1 d . . . . .
H12A H 0.204070 0.904763 0.480173 0.090 Uiso 1 1 calc R U . . .
H12B H 0.311816 0.915363 0.508858 0.090 Uiso 1 1 calc R U . . .
H12C H 0.157671 0.979159 0.518238 0.090 Uiso 1 1 calc R U . . .
C13 C 0.0691(4) 0.7603(4) 0.53758(13) 0.0469(10) Uani 1 1 d . . . . .
H13A H 0.033644 0.791703 0.509790 0.070 Uiso 1 1 calc R U . . .
H13B H 0.009536 0.810924 0.556616 0.070 Uiso 1 1 calc R U . . .
H13C H 0.076602 0.676004 0.544325 0.070 Uiso 1 1 calc R U . . .
C14 C 0.2873(4) 1.0141(4) 0.59081(15) 0.0575(12) Uani 1 1 d . . . . .
H14A H 0.236900 1.061863 0.566146 0.086 Uiso 1 1 calc R U . . .
H14B H 0.379204 0.967565 0.583813 0.086 Uiso 1 1 calc R U . . .
H14C H 0.285383 1.069199 0.610225 0.086 Uiso 1 1 calc R U . . .
C15 C 0.0263(4) 0.9783(4) 0.60515(16) 0.0581(12) Uani 1 1 d . . . . .
H15A H 0.007218 0.993763 0.575827 0.087 Uiso 1 1 calc R U . . .
H15B H -0.010344 1.055660 0.616534 0.087 Uiso 1 1 calc R U . . .
H15C H -0.014080 0.923604 0.618237 0.087 Uiso 1 1 calc R U . . .
C16 C 0.2335(5) 0.8984(4) 0.67020(14) 0.0723(15) Uani 1 1 d . . . . .
H16A H 0.326877 0.877645 0.676521 0.108 Uiso 1 1 calc R U . . .
H16B H 0.205926 0.836121 0.684786 0.108 Uiso 1 1 calc R U . . .
H16C H 0.179424 0.978009 0.678625 0.108 Uiso 1 1 calc R U . . .
C17 C 0.4349(4) 1.0175(3) 0.86016(12) 0.0405(9) Uani 1 1 d . . . . .
C18 C 0.3434(4) 0.9464(3) 0.87001(13) 0.0438(10) Uani 1 1 d . . . . .
H18A H 0.318328 0.948219 0.898922 0.053 Uiso 1 1 calc R U . . .
H18B H 0.261366 0.987332 0.853126 0.053 Uiso 1 1 calc R U . . .
C19 C 0.4114(4) 0.8147(3) 0.86197(11) 0.0386(9) Uani 1 1 d . . . . .
H19A H 0.416255 0.812589 0.832230 0.046 Uiso 1 1 calc R U . . .
H19B H 0.357392 0.769174 0.873238 0.046 Uiso 1 1 calc R U . . .
C20 C 0.5527(3) 0.7503(3) 0.88085(10) 0.0312(8) Uani 1 1 d . . . . .
C21 C 0.3912(9) 0.9887(8) 0.76950(17) 0.154(4) Uani 1 1 d . . . . .
H21A H 0.371589 1.035203 0.742218 0.231 Uiso 1 1 calc R U . . .
H21B H 0.314801 0.970839 0.779083 0.231 Uiso 1 1 calc R U . . .
H21C H 0.468458 0.912039 0.768549 0.231 Uiso 1 1 calc R U . . .
C22 C 0.2860(5) 1.2351(6) 0.7925(2) 0.128(3) Uani 1 1 d . . . . .
H22A H 0.286450 1.263052 0.763373 0.193 Uiso 1 1 calc R U . . .
H22B H 0.296363 1.294218 0.808178 0.193 Uiso 1 1 calc R U . . .
H22C H 0.201912 1.227568 0.799190 0.193 Uiso 1 1 calc R U . . .
C23 C 0.5808(5) 1.1013(5) 0.78794(16) 0.0865(19) Uani 1 1 d . . . . .
H23A H 0.656219 1.022226 0.791958 0.130 Uiso 1 1 calc R U . . .
H23B H 0.596143 1.158089 0.803597 0.130 Uiso 1 1 calc R U . . .
H23C H 0.570956 1.134043 0.759006 0.130 Uiso 1 1 calc R U . . .
C24 C 0.2079(4) 1.2350(4) 0.8945(2) 0.089(2) Uani 1 1 d . . . . .
H24A H 0.178662 1.281792 0.867566 0.133 Uiso 1 1 calc R U . . .
H24B H 0.189012 1.291247 0.914845 0.133 Uiso 1 1 calc R U . . .
H24C H 0.160736 1.181119 0.901199 0.133 Uiso 1 1 calc R U . . .
C25 C 0.4809(5) 1.2457(5) 0.8798(2) 0.092(2) Uani 1 1 d . . . . .
H25A H 0.435295 1.305001 0.856300 0.137 Uiso 1 1 calc R U . . .
H25B H 0.572301 1.197792 0.872682 0.137 Uiso 1 1 calc R U . . .
H25C H 0.481060 1.288890 0.902712 0.137 Uiso 1 1 calc R U . . .
C26 C 0.4313(5) 1.0824(5) 0.94933(16) 0.0781(16) Uani 1 1 d . . . . .
H26A H 0.378312 1.035757 0.959328 0.117 Uiso 1 1 calc R U . . .
H26B H 0.410526 1.151441 0.964687 0.117 Uiso 1 1 calc R U . . .
H26C H 0.525545 1.029565 0.952877 0.117 Uiso 1 1 calc R U . . .
C27 C 0.7101(7) 0.7070(7) 0.80007(18) 0.120(3) Uani 1 1 d . . . . .
H27A H 0.758721 0.642967 0.783301 0.180 Uiso 1 1 calc R U . . .
H27B H 0.766110 0.749094 0.806073 0.180 Uiso 1 1 calc R U . . .
H27C H 0.629833 0.765681 0.785328 0.180 Uiso 1 1 calc R U . . .
C28 C 0.5865(4) 0.5360(4) 0.83171(15) 0.0604(12) Uani 1 1 d . . . . .
H28A H 0.508013 0.585818 0.814587 0.091 Uiso 1 1 calc R U . . .
H28B H 0.560808 0.493728 0.855666 0.091 Uiso 1 1 calc R U . . .
H28C H 0.650659 0.475890 0.816168 0.091 Uiso 1 1 calc R U . . .
C29 C 0.8254(5) 0.5376(5) 0.8742(2) 0.092(2) Uani 1 1 d . . . . .
H29A H 0.883524 0.486383 0.855024 0.138 Uiso 1 1 calc R U . . .
H29B H 0.810757 0.485547 0.897584 0.138 Uiso 1 1 calc R U . . .
H29C H 0.866895 0.588358 0.883498 0.138 Uiso 1 1 calc R U . . .
C30 C 0.5330(6) 0.5281(4) 0.93690(15) 0.0813(19) Uani 1 1 d . . . . .
H30A H 0.458146 0.538118 0.919534 0.122 Uiso 1 1 calc R U . . .
H30B H 0.517291 0.500894 0.965045 0.122 Uiso 1 1 calc R U . . .
H30C H 0.614308 0.467125 0.927487 0.122 Uiso 1 1 calc R U . . .
C31 C 0.4067(6) 0.7690(4) 0.96383(13) 0.0733(16) Uani 1 1 d . . . . .
H31A H 0.410731 0.847458 0.966585 0.110 Uiso 1 1 calc R U . . .
H31B H 0.409346 0.723720 0.990873 0.110 Uiso 1 1 calc R U . . .
H31C H 0.324289 0.783234 0.949573 0.110 Uiso 1 1 calc R U . . .
C32 C 0.7018(6) 0.6518(5) 0.96552(15) 0.0891(18) Uani 1 1 d . . . . .
H32A H 0.778229 0.585341 0.956185 0.134 Uiso 1 1 calc R U . . .
H32B H 0.686750 0.629658 0.994212 0.134 Uiso 1 1 calc R U . . .
H32C H 0.718996 0.726336 0.962435 0.134 Uiso 1 1 calc R U . . .
C33 C 0.6768(4) 0.9233(4) 0.58537(15) 0.0623(14) Uani 1 1 d . . . . .
H33A H 0.594819 0.981094 0.570595 0.075 Uiso 1 1 calc R U . . .
H33B H 0.749295 0.950034 0.577078 0.075 Uiso 1 1 calc R U . . .
C34 C 0.6577(4) 0.9221(4) 0.62999(16) 0.0620(13) Uani 1 1 d . . . . .
H34A H 0.627901 1.006112 0.636984 0.074 Uiso 1 1 calc R U . . .
H34B H 0.589188 0.890369 0.638547 0.074 Uiso 1 1 calc R U . . .
C35 C 0.7730(6) 0.8527(5) 0.69257(16) 0.0746(17) Uani 1 1 d . . . . .
H35A H 0.696239 0.836616 0.703933 0.090 Uiso 1 1 calc R U . . .
H35B H 0.762030 0.935045 0.697869 0.090 Uiso 1 1 calc R U . . .
C36 C 0.8975(5) 0.7598(6) 0.71245(14) 0.0753(16) Uani 1 1 d . . . . .
H36A H 0.975305 0.769798 0.699271 0.090 Uiso 1 1 calc R U . . .
H36B H 0.899967 0.768556 0.741601 0.090 Uiso 1 1 calc R U . . .
C37 C 1.0059(5) 0.5503(6) 0.72965(15) 0.0837(19) Uani 1 1 d . . . . .
H37A H 1.001559 0.560452 0.758833 0.100 Uiso 1 1 calc R U . . .
H37B H 1.090442 0.551938 0.719049 0.100 Uiso 1 1 calc R U . . .
C38 C 0.9984(5) 0.4329(6) 0.72452(19) 0.097(2) Uani 1 1 d . . . . .
H38A H 1.065791 0.364991 0.742138 0.116 Uiso 1 1 calc R U . . .
H38B H 0.909904 0.434650 0.732075 0.116 Uiso 1 1 calc R U . . .
C39 C 1.0318(5) 0.3013(5) 0.6749(2) 0.101(2) Uani 1 1 d . . . . .
H39A H 0.946692 0.292807 0.680484 0.121 Uiso 1 1 calc R U . . .
H39B H 1.101434 0.235627 0.692465 0.121 Uiso 1 1 calc R U . . .
C40 C 1.0642(6) 0.2912(5) 0.6326(3) 0.110(3) Uani 1 1 d . . . . .
H40A H 1.148242 0.301559 0.627029 0.132 Uiso 1 1 calc R U . . .
H40B H 1.076213 0.209095 0.626722 0.132 Uiso 1 1 calc R U . . .
C41 C 0.9886(7) 0.3754(7) 0.5651(3) 0.120(3) Uani 1 1 d . . . . .
H41A H 1.008717 0.291828 0.559010 0.144 Uiso 1 1 calc R U . . .
H41B H 1.066521 0.395334 0.558141 0.144 Uiso 1 1 calc R U . . .
C42 C 0.8733(7) 0.4622(7) 0.5413(2) 0.108(3) Uani 1 1 d . . . . .
H42A H 0.885477 0.449779 0.512272 0.130 Uiso 1 1 calc R U . . .
H42B H 0.793445 0.448488 0.550720 0.130 Uiso 1 1 calc R U . . .
C43 C 0.7387(5) 0.6697(7) 0.52615(14) 0.0824(19) Uani 1 1 d . . . . .
H43A H 0.662799 0.651582 0.537205 0.099 Uiso 1 1 calc R U . . .
H43B H 0.742646 0.663815 0.496637 0.099 Uiso 1 1 calc R U . . .
C44 C 0.7202(5) 0.7945(6) 0.53284(14) 0.0762(17) Uani 1 1 d . . . . .
H44A H 0.796716 0.812199 0.522191 0.091 Uiso 1 1 calc R U . . .
H44B H 0.639308 0.854956 0.518193 0.091 Uiso 1 1 calc R U . . .
C45A C 0.9230(7) 1.1288(6) 0.7981(2) 0.0522(12) Uani 0.711(2) 1 d . U P A 1
H45A H 0.834422 1.133031 0.791058 0.063 Uiso 0.711(2) 1 calc R U P A 1
H45B H 0.953470 1.171060 0.774824 0.063 Uiso 0.711(2) 1 calc R U P A 1
C46A C 0.9148(7) 1.1893(6) 0.8349(2) 0.0547(12) Uani 0.711(2) 1 d . U P A 1
H46A H 1.003946 1.182099 0.842595 0.066 Uiso 0.711(2) 1 calc R U P A 1
H46B H 0.856857 1.277025 0.829064 0.066 Uiso 0.711(2) 1 calc R U P A 1
C47A C 0.8375(6) 1.1945(7) 0.9013(2) 0.0561(12) Uani 0.711(2) 1 d . U P A 1
H47A H 0.766997 1.276988 0.894697 0.067 Uiso 0.711(2) 1 calc R U P A 1
H47B H 0.918583 1.203011 0.909608 0.067 Uiso 0.711(2) 1 calc R U P A 1
C48A C 0.7948(6) 1.1219(6) 0.9350(2) 0.0578(13) Uani 0.711(2) 1 d . U P A 1
H48A H 0.764487 1.169282 0.958223 0.069 Uiso 0.711(2) 1 calc R U P A 1
H48B H 0.719704 1.106141 0.925390 0.069 Uiso 0.711(2) 1 calc R U P A 1
C49A C 0.8648(7) 0.9359(7) 0.9793(2) 0.0637(14) Uani 0.711(2) 1 d . U P A 1
H49A H 0.852160 0.974540 1.004506 0.076 Uiso 0.711(2) 1 calc R U P A 1
H49B H 0.778147 0.936998 0.971711 0.076 Uiso 0.711(2) 1 calc R U P A 1
C50A C 0.9495(8) 0.8187(8) 0.9881(3) 0.0796(17) Uani 0.711(2) 1 d . U P A 1
H50A H 0.970017 0.782912 1.015587 0.095 Uiso 0.711(2) 1 calc R U P A 1
C51A C 1.1115(7) 0.6409(6) 0.9657(2) 0.0649(14) Uani 0.711(2) 1 d . U P A 1
H51A H 1.096911 0.595181 0.991166 0.078 Uiso 0.711(2) 1 calc R U P A 1
H51B H 1.193154 0.654733 0.969288 0.078 Uiso 0.711(2) 1 calc R U P A 1
C52A C 1.1276(8) 0.5702(7) 0.9325(2) 0.0615(16) Uani 0.711(2) 1 d . U P A 1
H52A H 1.204808 0.491675 0.938473 0.074 Uiso 0.711(2) 1 calc R U P A 1
H52B H 1.048136 0.551892 0.930206 0.074 Uiso 0.711(2) 1 calc R U P A 1
C53A C 1.1644(9) 0.5681(7) 0.8697(2) 0.0625(14) Uani 0.711(2) 1 d . U P A 1
H53A H 1.084681 0.551040 0.866218 0.075 Uiso 0.711(2) 1 calc R U P A 1
H53B H 1.239492 0.489549 0.877943 0.075 Uiso 0.711(2) 1 calc R U P A 1
C54A C 1.1973(6) 0.6348(6) 0.8259(2) 0.0526(12) Uani 0.711(2) 1 d . U P A 1
H54A H 1.280976 0.645765 0.828764 0.063 Uiso 0.711(2) 1 calc R U P A 1
H54B H 1.208454 0.582293 0.804416 0.063 Uiso 0.711(2) 1 calc R U P A 1
C55A C 1.1281(7) 0.8170(6) 0.7822(2) 0.0518(12) Uani 0.711(2) 1 d . U P A 1
H55A H 1.145260 0.773133 0.758147 0.062 Uiso 0.711(2) 1 calc R U P A 1
H55B H 1.210572 0.824882 0.789505 0.062 Uiso 0.711(2) 1 calc R U P A 1
C56A C 1.0217(7) 0.9391(6) 0.7726(2) 0.0538(13) Uani 0.711(2) 1 d . U P A 1
H56A H 1.042095 0.981667 0.747238 0.065 Uiso 0.711(2) 1 calc R U P A 1
H56B H 0.936875 0.931575 0.768309 0.065 Uiso 0.711(2) 1 calc R U P A 1
O7A O 1.0107(4) 1.0082(4) 0.80589(12) 0.0494(8) Uani 0.711(2) 1 d . U P A 1
O8A O 0.8620(4) 1.1319(3) 0.86774(14) 0.0505(8) Uani 0.711(2) 1 d . U P A 1
O9A O 0.9004(4) 1.0099(4) 0.94801(13) 0.0538(9) Uani 0.711(2) 1 d . U P A 1
O10A O 1.0051(4) 0.7521(4) 0.95784(15) 0.0598(10) Uani 0.711(2) 1 d . U P A 1
O11A O 1.1462(4) 0.6323(4) 0.89511(14) 0.0553(9) Uani 0.711(2) 1 d . U P A 1
O12A O 1.0914(4) 0.7514(4) 0.81454(12) 0.0493(8) Uani 0.711(2) 1 d . U P A 1
C45B C 0.9360(18) 1.0876(16) 0.7826(5) 0.0571(17) Uani 0.289(2) 1 d . U P A 2
H45C H 0.850867 1.082984 0.776451 0.069 Uiso 0.289(2) 1 calc R U P A 2
H45D H 0.941460 1.158996 0.765206 0.069 Uiso 0.289(2) 1 calc R U P A 2
C46B C 0.8508(17) 1.2133(16) 0.8351(6) 0.0565(17) Uani 0.289(2) 1 d . U P A 2
H46C H 0.865208 1.281025 0.818087 0.068 Uiso 0.289(2) 1 calc R U P A 2
H46D H 0.759761 1.221020 0.829588 0.068 Uiso 0.289(2) 1 calc R U P A 2
C47B C 0.8654(16) 1.2205(15) 0.8758(6) 0.0575(16) Uani 0.289(2) 1 d . U P A 2
H47C H 0.800427 1.299888 0.882491 0.069 Uiso 0.289(2) 1 calc R U P A 2
H47D H 0.955122 1.217123 0.880727 0.069 Uiso 0.289(2) 1 calc R U P A 2
C48B C 0.8526(17) 1.1222(16) 0.9474(5) 0.0585(17) Uani 0.289(2) 1 d . U P A 2
H48C H 0.942187 1.113533 0.955303 0.070 Uiso 0.289(2) 1 calc R U P A 2
H48D H 0.788013 1.201268 0.954438 0.070 Uiso 0.289(2) 1 calc R U P A 2
C49B C 0.8231(16) 1.0225(15) 0.9696(5) 0.0594(17) Uani 0.289(2) 1 d . U P A 2
H49C H 0.814558 1.029980 0.999042 0.071 Uiso 0.289(2) 1 calc R U P A 2
H49D H 0.739511 1.022999 0.959307 0.071 Uiso 0.289(2) 1 calc R U P A 2
C50B C 1.0060(18) 0.8231(18) 0.9915(6) 0.0603(18) Uani 0.289(2) 1 d . U P A 2
H50B H 0.960089 0.832654 1.017807 0.072 Uiso 0.289(2) 1 calc R U P A 2
H50C H 1.092710 0.827971 0.994996 0.072 Uiso 0.289(2) 1 calc R U P A 2
C51B C 1.0267(19) 0.6991(17) 0.9787(6) 0.0640(17) Uani 0.289(2) 1 d . U P A 2
H51C H 1.106797 0.637250 0.993366 0.077 Uiso 0.289(2) 1 calc R U P A 2
H51D H 0.950952 0.679398 0.988891 0.077 Uiso 0.289(2) 1 calc R U P A 2
C52B C 1.1732(18) 0.5905(18) 0.9264(7) 0.062(3) Uani 0.289(2) 1 d . U P A 2
H52C H 1.166863 0.561205 0.900699 0.093 Uiso 0.289(2) 1 calc R U P A 2
H52D H 1.202356 0.521596 0.948231 0.093 Uiso 0.289(2) 1 calc R U P A 2
H52E H 1.237362 0.628780 0.923756 0.093 Uiso 0.289(2) 1 calc R U P A 2
C53B C 1.159(2) 0.5794(19) 0.8521(5) 0.0543(16) Uani 0.289(2) 1 d . U P A 2
H53C H 1.167735 0.499321 0.862871 0.065 Uiso 0.289(2) 1 calc R U P A 2
C54B C 1.1465(18) 0.6666(19) 0.8152(6) 0.0541(14) Uani 0.289(2) 1 d . U P A 2
C55B C 1.1578(18) 0.7602(15) 0.7916(6) 0.0543(16) Uani 0.289(2) 1 d . U P A 2
H55C H 1.165006 0.745642 0.762806 0.065 Uiso 0.289(2) 1 calc R U P A 2
H55D H 1.238062 0.770922 0.799456 0.065 Uiso 0.289(2) 1 calc R U P A 2
C56B C 1.0405(19) 0.9817(15) 0.7745(6) 0.0546(16) Uani 0.289(2) 1 d . U P A 2
H56C H 1.124673 0.987608 0.781077 0.066 Uiso 0.289(2) 1 calc R U P A 2
H56D H 1.039410 0.976203 0.745074 0.066 Uiso 0.289(2) 1 calc R U P A 2
O7B O 1.0380(10) 0.8701(10) 0.7970(3) 0.0542(15) Uani 0.289(2) 1 d . U P A 2
O8B O 0.9423(10) 1.1013(10) 0.8252(4) 0.0581(16) Uani 0.289(2) 1 d . U P A 2
O9B O 0.8461(10) 1.1198(10) 0.9034(4) 0.0550(15) Uani 0.289(2) 1 d . U P A 2
O10B O 0.9331(11) 0.9122(11) 0.9627(3) 0.0540(16) Uani 0.289(2) 1 d . U P A 2
O11B O 1.0409(10) 0.6818(10) 0.9361(3) 0.0545(16) Uani 0.289(2) 1 d . U P A 2
O12B O 1.1513(9) 0.6775(9) 0.8595(3) 0.0481(14) Uani 0.289(2) 1 d . U P A 2
 
 
_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
Ge1 C4 2.100(3) . ?
Ge1 C1 2.111(3) . ?
Ge1 K1 3.5571(9) 1_455 ?
Ge2 C17 2.092(4) . ?
Ge2 C20 2.101(3) . ?
Ge2 K2 3.5112(9) . ?
K1 O4 2.783(3) . ?
K1 O2 2.806(3) . ?
K1 O3 2.829(3) . ?
K1 O5 2.862(3) . ?
K1 O1 2.864(3) . ?
K1 O6 2.870(3) . ?
K1 C36 3.520(5) . ?
K2 O11B 2.735(10) . ?
K2 O12B 2.735(9) . ?
K2 O8A 2.751(4) . ?
K2 O10A 2.836(5) . ?
K2 O7B 2.850(10) . ?
K2 O12A 2.861(4) . ?
K2 O9B 2.863(11) . ?
K2 O10B 2.868(11) . ?
K2 O9A 2.875(4) . ?
K2 O7A 2.887(4) . ?
K2 O11A 2.933(4) . ?
K2 O8B 2.956(12) . ?
Si1 C6 1.865(4) . ?
Si1 C1 1.872(3) . ?
Si1 C7 1.879(4) . ?
Si1 C5 1.893(4) . ?
Si2 C9 1.875(4) . ?
Si2 C1 1.875(3) . ?
Si2 C10 1.881(4) . ?
Si2 C8 1.891(4) . ?
Si3 C4 1.864(3) . ?
Si3 C13 1.870(4) . ?
Si3 C11 1.874(4) . ?
Si3 C12 1.888(4) . ?
Si4 C16 1.861(5) . ?
Si4 C4 1.869(3) . ?
Si4 C15 1.886(4) . ?
Si4 C14 1.895(4) . ?
Si5 C23 1.859(5) . ?
Si5 C17 1.863(4) . ?
Si5 C22 1.894(6) . ?
Si5 C21 1.894(7) . ?
Si6 C26 1.864(6) . ?
Si6 C17 1.888(4) . ?
Si6 C25 1.892(5) . ?
Si6 C24 1.893(5) . ?
Si7 C27 1.860(6) . ?
Si7 C29 1.865(6) . ?
Si7 C20 1.867(3) . ?
Si7 C28 1.886(4) . ?
Si8 C31 1.863(4) . ?
Si8 C20 1.866(3) . ?
Si8 C32 1.885(6) . ?
Si8 C30 1.891(4) . ?
O1 C33 1.425(5) . ?
O1 C44 1.437(5) . ?
O2 C34 1.403(5) . ?
O2 C35 1.415(6) . ?
O3 C36 1.403(6) . ?
O3 C37 1.406(6) . ?
O4 C39 1.413(7) . ?
O4 C38 1.413(7) . ?
O5 C40 1.421(8) . ?
O5 C41 1.425(8) . ?
O6 C43 1.397(6) . ?
O6 C42 1.444(7) . ?
C1 C2 1.561(4) . ?
C2 C3 1.534(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.556(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.561(5) . ?
C18 C19 1.520(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.547(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.488(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.488(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.482(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.443(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.458(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.482(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45A O7A 1.383(8) . ?
C45A C46A 1.487(10) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A O8A 1.440(8) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A O8A 1.388(8) . ?
C47A C48A 1.504(10) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A O9A 1.410(8) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C50A 1.346(11) . ?
C49A O9A 1.423(8) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A O10A 1.346(9) . ?
C50A H50A 0.9500 . ?
C51A O10A 1.384(8) . ?
C51A C52A 1.447(11) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A O11A 1.412(8) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A O11A 1.181(9) . ?
C53A C54A 1.662(10) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A O12A 1.437(7) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A O12A 1.389(8) . ?
C55A C56A 1.473(9) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A O7A 1.447(8) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C45B C56B 1.39(2) . ?
C45B O8B 1.45(2) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C47B 1.39(2) . ?
C46B O8B 1.401(19) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B O9B 1.50(2) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B C49B 1.46(2) . ?
C48B O9B 1.47(2) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B O10B 1.440(19) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B O10B 1.34(2) . ?
C50B C51B 1.54(3) . ?
C50B H50B 0.9900 . ?
C50B H50C 0.9900 . ?
C51B O11B 1.45(2) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B O11B 1.49(2) . ?
C52B H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C53B O12B 1.21(2) . ?
C53B C54B 1.47(3) . ?
C53B H53C 0.9500 . ?
C54B C55B 1.33(3) . ?
C54B O12B 1.50(2) . ?
C55B O7B 1.480(19) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B O7B 1.46(2) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
 
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
C4 Ge1 C1 89.38(12) . . ?
C4 Ge1 K1 119.80(9) . 1_455 ?
C1 Ge1 K1 143.07(9) . 1_455 ?
C17 Ge2 C20 89.17(14) . . ?
C17 Ge2 K2 136.37(9) . . ?
C20 Ge2 K2 131.96(10) . . ?
O4 K1 O2 118.17(11) . . ?
O4 K1 O3 59.23(11) . . ?
O2 K1 O3 59.17(9) . . ?
O4 K1 O5 58.50(13) . . ?
O2 K1 O5 154.96(9) . . ?
O3 K1 O5 113.91(12) . . ?
O4 K1 O1 151.62(9) . . ?
O2 K1 O1 59.06(9) . . ?
O3 K1 O1 113.04(9) . . ?
O5 K1 O1 110.76(11) . . ?
O4 K1 O6 118.08(12) . . ?
O2 K1 O6 117.10(11) . . ?
O3 K1 O6 158.97(8) . . ?
O5 K1 O6 59.59(13) . . ?
O1 K1 O6 58.15(10) . . ?
O4 K1 C36 79.11(13) . . ?
O2 K1 C36 42.11(12) . . ?
O3 K1 C36 22.30(11) . . ?
O5 K1 C36 135.96(14) . . ?
O1 K1 C36 100.81(12) . . ?
O6 K1 C36 158.87(13) . . ?
O4 K1 Ge1 83.85(7) . 1_655 ?
O2 K1 Ge1 96.96(6) . 1_655 ?
O3 K1 Ge1 86.22(6) . 1_655 ?
O5 K1 Ge1 106.85(8) . 1_655 ?
O1 K1 Ge1 124.13(6) . 1_655 ?
O6 K1 Ge1 114.68(6) . 1_655 ?
C36 K1 Ge1 77.46(8) . 1_655 ?
O11B K2 O12B 61.0(3) . . ?
O8A K2 O10A 119.32(14) . . ?
O11B K2 O7B 120.7(3) . . ?
O12B K2 O7B 60.0(3) . . ?
O8A K2 O12A 118.31(13) . . ?
O10A K2 O12A 115.52(13) . . ?
O11B K2 O9B 118.9(3) . . ?
O12B K2 O9B 151.1(3) . . ?
O7B K2 O9B 115.3(3) . . ?
O11B K2 O10B 60.1(3) . . ?
O12B K2 O10B 114.4(3) . . ?
O7B K2 O10B 159.9(3) . . ?
O9B K2 O10B 58.9(3) . . ?
O8A K2 O9A 60.14(13) . . ?
O10A K2 O9A 59.34(13) . . ?
O12A K2 O9A 157.60(12) . . ?
O8A K2 O7A 59.25(12) . . ?
O10A K2 O7A 152.13(13) . . ?
O12A K2 O7A 59.10(12) . . ?
O9A K2 O7A 113.94(13) . . ?
O8A K2 O11A 153.62(12) . . ?
O10A K2 O11A 57.26(13) . . ?
O12A K2 O11A 58.27(13) . . ?
O9A K2 O11A 112.01(13) . . ?
O7A K2 O11A 110.28(12) . . ?
O11B K2 O8B 157.3(3) . . ?
O12B K2 O8B 110.7(3) . . ?
O7B K2 O8B 58.5(3) . . ?
O9B K2 O8B 56.9(3) . . ?
O10B K2 O8B 112.2(3) . . ?
C6 Si1 C1 114.67(17) . . ?
C6 Si1 C7 105.48(19) . . ?
C1 Si1 C7 111.96(16) . . ?
C6 Si1 C5 103.0(2) . . ?
C1 Si1 C5 112.04(17) . . ?
C7 Si1 C5 109.10(19) . . ?
C9 Si2 C1 113.49(16) . . ?
C9 Si2 C10 107.9(2) . . ?
C1 Si2 C10 113.81(19) . . ?
C9 Si2 C8 104.9(2) . . ?
C1 Si2 C8 113.94(18) . . ?
C10 Si2 C8 101.8(2) . . ?
C4 Si3 C13 113.03(16) . . ?
C4 Si3 C11 114.96(16) . . ?
C13 Si3 C11 106.91(19) . . ?
C4 Si3 C12 113.68(18) . . ?
C13 Si3 C12 105.6(2) . . ?
C11 Si3 C12 101.56(19) . . ?
C16 Si4 C4 114.56(19) . . ?
C16 Si4 C15 104.9(2) . . ?
C4 Si4 C15 112.81(17) . . ?
C16 Si4 C14 104.2(2) . . ?
C4 Si4 C14 110.66(16) . . ?
C15 Si4 C14 109.15(19) . . ?
C23 Si5 C17 113.6(2) . . ?
C23 Si5 C22 106.5(3) . . ?
C17 Si5 C22 113.4(3) . . ?
C23 Si5 C21 107.2(3) . . ?
C17 Si5 C21 114.0(2) . . ?
C22 Si5 C21 101.2(4) . . ?
C26 Si6 C17 114.63(19) . . ?
C26 Si6 C25 106.2(3) . . ?
C17 Si6 C25 112.2(2) . . ?
C26 Si6 C24 102.3(3) . . ?
C17 Si6 C24 112.1(2) . . ?
C25 Si6 C24 108.7(2) . . ?
C27 Si7 C29 104.2(3) . . ?
C27 Si7 C20 114.3(2) . . ?
C29 Si7 C20 112.6(2) . . ?
C27 Si7 C28 104.0(3) . . ?
C29 Si7 C28 108.0(2) . . ?
C20 Si7 C28 113.03(18) . . ?
C31 Si8 C20 114.10(18) . . ?
C31 Si8 C32 105.5(3) . . ?
C20 Si8 C32 113.8(2) . . ?
C31 Si8 C30 102.5(2) . . ?
C20 Si8 C30 112.42(19) . . ?
C32 Si8 C30 107.5(3) . . ?
C33 O1 C44 114.1(4) . . ?
C33 O1 K1 113.3(2) . . ?
C44 O1 K1 114.1(3) . . ?
C34 O2 C35 112.6(4) . . ?
C34 O2 K1 117.8(3) . . ?
C35 O2 K1 117.2(3) . . ?
C36 O3 C37 111.4(4) . . ?
C36 O3 K1 107.8(2) . . ?
C37 O3 K1 109.1(3) . . ?
C39 O4 C38 113.3(5) . . ?
C39 O4 K1 120.4(4) . . ?
C38 O4 K1 118.6(3) . . ?
C40 O5 C41 112.3(5) . . ?
C40 O5 K1 110.2(3) . . ?
C41 O5 K1 108.7(4) . . ?
C43 O6 C42 110.8(5) . . ?
C43 O6 K1 118.7(3) . . ?
C42 O6 K1 115.2(4) . . ?
C2 C1 Si1 109.5(2) . . ?
C2 C1 Si2 112.8(2) . . ?
Si1 C1 Si2 111.52(16) . . ?
C2 C1 Ge1 103.9(2) . . ?
Si1 C1 Ge1 107.93(15) . . ?
Si2 C1 Ge1 110.87(15) . . ?
C3 C2 C1 112.1(3) . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 112.1(3) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 Si3 112.6(2) . . ?
C3 C4 Si4 108.5(2) . . ?
Si3 C4 Si4 111.52(17) . . ?
C3 C4 Ge1 104.7(2) . . ?
Si3 C4 Ge1 110.07(15) . . ?
Si4 C4 Ge1 109.18(15) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Si5 113.1(3) . . ?
C18 C17 Si6 109.1(3) . . ?
Si5 C17 Si6 111.55(19) . . ?
C18 C17 Ge2 104.1(2) . . ?
Si5 C17 Ge2 112.5(2) . . ?
Si6 C17 Ge2 106.02(17) . . ?
C19 C18 C17 111.6(3) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 112.9(3) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 Si8 111.4(2) . . ?
C19 C20 Si7 110.9(2) . . ?
Si8 C20 Si7 111.79(18) . . ?
C19 C20 Ge2 104.8(2) . . ?
Si8 C20 Ge2 110.81(17) . . ?
Si7 C20 Ge2 106.75(15) . . ?
Si5 C21 H21A 109.5 . . ?
Si5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si6 C24 H24A 109.5 . . ?
Si6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si6 C25 H25A 109.5 . . ?
Si6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si7 C27 H27A 109.5 . . ?
Si7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si7 C28 H28A 109.5 . . ?
Si7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si7 C29 H29A 109.5 . . ?
Si7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si8 C30 H30A 109.5 . . ?
Si8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si8 C31 H31A 109.5 . . ?
Si8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si8 C32 H32A 109.5 . . ?
Si8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 C34 108.8(3) . . ?
O1 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O1 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O2 C34 C33 108.9(3) . . ?
O2 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
O2 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O2 C35 C36 109.4(4) . . ?
O2 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
O2 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
O3 C36 C35 106.8(4) . . ?
O3 C36 K1 49.95(19) . . ?
C35 C36 K1 84.0(3) . . ?
O3 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
K1 C36 H36A 78.2 . . ?
O3 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
K1 C36 H36B 159.5 . . ?
H36A C36 H36B 108.6 . . ?
O3 C37 C38 108.3(4) . . ?
O3 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
O3 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
O4 C38 C37 107.3(4) . . ?
O4 C38 H38A 110.2 . . ?
C37 C38 H38A 110.2 . . ?
O4 C38 H38B 110.2 . . ?
C37 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
O4 C39 C40 108.7(4) . . ?
O4 C39 H39A 109.9 . . ?
C40 C39 H39A 109.9 . . ?
O4 C39 H39B 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
O5 C40 C39 110.1(5) . . ?
O5 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
O5 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
O5 C41 C42 108.9(5) . . ?
O5 C41 H41A 109.9 . . ?
C42 C41 H41A 109.9 . . ?
O5 C41 H41B 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
O6 C42 C41 109.9(5) . . ?
O6 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
O6 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
O6 C43 C44 109.5(4) . . ?
O6 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
O6 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
O1 C44 C43 109.2(4) . . ?
O1 C44 H44A 109.8 . . ?
C43 C44 H44A 109.8 . . ?
O1 C44 H44B 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
O7A C45A C46A 109.1(6) . . ?
O7A C45A H45A 109.9 . . ?
C46A C45A H45A 109.9 . . ?
O7A C45A H45B 109.9 . . ?
C46A C45A H45B 109.9 . . ?
H45A C45A H45B 108.3 . . ?
O8A C46A C45A 109.2(6) . . ?
O8A C46A H46A 109.8 . . ?
C45A C46A H46A 109.8 . . ?
O8A C46A H46B 109.8 . . ?
C45A C46A H46B 109.8 . . ?
H46A C46A H46B 108.3 . . ?
O8A C47A C48A 107.4(6) . . ?
O8A C47A H47A 110.2 . . ?
C48A C47A H47A 110.2 . . ?
O8A C47A H47B 110.2 . . ?
C48A C47A H47B 110.2 . . ?
H47A C47A H47B 108.5 . . ?
O9A C48A C47A 110.5(5) . . ?
O9A C48A K2 53.5(3) . . ?
C47A C48A K2 84.2(4) . . ?
O9A C48A H48A 109.5 . . ?
C47A C48A H48A 109.5 . . ?
K2 C48A H48A 162.1 . . ?
O9A C48A H48B 109.5 . . ?
C47A C48A H48B 109.5 . . ?
K2 C48A H48B 76.4 . . ?
H48A C48A H48B 108.1 . . ?
C50A C49A O9A 117.3(7) . . ?
C50A C49A K2 83.3(5) . . ?
O9A C49A K2 52.1(3) . . ?
C50A C49A H49A 108.0 . . ?
O9A C49A H49A 108.0 . . ?
K2 C49A H49A 159.9 . . ?
C50A C49A H49B 108.0 . . ?
O9A C49A H49B 108.0 . . ?
K2 C49A H49B 84.1 . . ?
H49A C49A H49B 107.2 . . ?
C49A C50A O10A 120.1(8) . . ?
C49A C50A H50A 119.9 . . ?
O10A C50A H50A 119.9 . . ?
O10A C51A C52A 110.5(6) . . ?
O10A C51A H51A 109.6 . . ?
C52A C51A H51A 109.6 . . ?
O10A C51A H51B 109.6 . . ?
C52A C51A H51B 109.6 . . ?
H51A C51A H51B 108.1 . . ?
O11A C52A C51A 112.0(6) . . ?
O11A C52A H52A 109.2 . . ?
C51A C52A H52A 109.2 . . ?
O11A C52A H52B 109.2 . . ?
C51A C52A H52B 109.2 . . ?
H52A C52A H52B 107.9 . . ?
O11A C53A C54A 110.0(7) . . ?
O11A C53A H53A 109.7 . . ?
C54A C53A H53A 109.7 . . ?
O11A C53A H53B 109.7 . . ?
C54A C53A H53B 109.7 . . ?
H53A C53A H53B 108.2 . . ?
O12A C54A C53A 110.1(5) . . ?
O12A C54A H54A 109.6 . . ?
C53A C54A H54A 109.6 . . ?
O12A C54A H54B 109.6 . . ?
C53A C54A H54B 109.6 . . ?
H54A C54A H54B 108.2 . . ?
O12A C55A C56A 109.8(6) . . ?
O12A C55A H55A 109.7 . . ?
C56A C55A H55A 109.7 . . ?
O12A C55A H55B 109.7 . . ?
C56A C55A H55B 109.7 . . ?
H55A C55A H55B 108.2 . . ?
O7A C56A C55A 109.0(6) . . ?
O7A C56A H56A 109.9 . . ?
C55A C56A H56A 109.9 . . ?
O7A C56A H56B 109.9 . . ?
C55A C56A H56B 109.9 . . ?
H56A C56A H56B 108.3 . . ?
C45A O7A C56A 113.7(5) . . ?
C45A O7A K2 112.3(4) . . ?
C56A O7A K2 108.5(4) . . ?
C47A O8A C46A 111.3(5) . . ?
C47A O8A K2 120.1(4) . . ?
C46A O8A K2 118.8(3) . . ?
C48A O9A C49A 113.1(5) . . ?
C48A O9A K2 103.3(4) . . ?
C49A O9A K2 105.0(4) . . ?
C50A O10A C51A 120.7(6) . . ?
C50A O10A K2 115.2(5) . . ?
C51A O10A K2 121.5(4) . . ?
C53A O11A C52A 108.8(6) . . ?
C53A O11A K2 117.6(5) . . ?
C52A O11A K2 112.9(4) . . ?
C55A O12A C54A 110.4(5) . . ?
C55A O12A K2 117.5(3) . . ?
C54A O12A K2 117.8(4) . . ?
C56B C45B O8B 109.2(16) . . ?
C56B C45B H45C 109.8 . . ?
O8B C45B H45C 109.8 . . ?
C56B C45B H45D 109.8 . . ?
O8B C45B H45D 109.8 . . ?
H45C C45B H45D 108.3 . . ?
C47B C46B O8B 109.8(15) . . ?
C47B C46B H46C 109.7 . . ?
O8B C46B H46C 109.7 . . ?
C47B C46B H46D 109.7 . . ?
O8B C46B H46D 109.7 . . ?
H46C C46B H46D 108.2 . . ?
C46B C47B O9B 112.6(15) . . ?
C46B C47B H47C 109.1 . . ?
O9B C47B H47C 109.1 . . ?
C46B C47B H47D 109.1 . . ?
O9B C47B H47D 109.1 . . ?
H47C C47B H47D 107.8 . . ?
C49B C48B O9B 109.9(14) . . ?
C49B C48B H48C 109.7 . . ?
O9B C48B H48C 109.7 . . ?
C49B C48B H48D 109.7 . . ?
O9B C48B H48D 109.7 . . ?
H48C C48B H48D 108.2 . . ?
O10B C49B C48B 105.5(13) . . ?
O10B C49B H49C 110.6 . . ?
C48B C49B H49C 110.6 . . ?
O10B C49B H49D 110.6 . . ?
C48B C49B H49D 110.6 . . ?
H49C C49B H49D 108.8 . . ?
O10B C50B C51B 109.0(15) . . ?
O10B C50B H50B 109.9 . . ?
C51B C50B H50B 109.9 . . ?
O10B C50B H50C 109.9 . . ?
C51B C50B H50C 109.9 . . ?
H50B C50B H50C 108.3 . . ?
O11B C51B C50B 120.2(16) . . ?
O11B C51B H51C 107.3 . . ?
C50B C51B H51C 107.3 . . ?
O11B C51B H51D 107.3 . . ?
C50B C51B H51D 107.3 . . ?
H51C C51B H51D 106.9 . . ?
O11B C52B H52C 109.5 . . ?
O11B C52B H52D 109.5 . . ?
H52C C52B H52D 109.5 . . ?
O11B C52B H52E 109.5 . . ?
H52C C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
O12B C53B C54B 67.1(14) . . ?
O12B C53B H53C 146.5 . . ?
C54B C53B H53C 146.5 . . ?
C55B C54B C53B 158.2(19) . . ?
C55B C54B O12B 112.2(17) . . ?
C53B C54B O12B 48.0(10) . . ?
C54B C55B O7B 107.4(16) . . ?
C54B C55B H55C 110.2 . . ?
O7B C55B H55C 110.2 . . ?
C54B C55B H55D 110.2 . . ?
O7B C55B H55D 110.2 . . ?
H55C C55B H55D 108.5 . . ?
C45B C56B O7B 114.3(15) . . ?
C45B C56B H56C 108.7 . . ?
O7B C56B H56C 108.7 . . ?
C45B C56B H56D 108.7 . . ?
O7B C56B H56D 108.7 . . ?
H56C C56B H56D 107.6 . . ?
C56B O7B C55B 113.4(12) . . ?
C56B O7B K2 117.0(9) . . ?
C55B O7B K2 114.7(9) . . ?
C46B O8B C45B 113.4(14) . . ?
C46B O8B K2 115.8(10) . . ?
C45B O8B K2 110.8(9) . . ?
C48B O9B C47B 117.1(13) . . ?
C48B O9B K2 115.4(9) . . ?
C47B O9B K2 118.0(9) . . ?
C50B O10B C49B 125.9(14) . . ?
C50B O10B K2 122.5(10) . . ?
C49B O10B K2 110.5(9) . . ?
C51B O11B C52B 113.7(14) . . ?
C51B O11B K2 118.9(10) . . ?
C52B O11B K2 113.3(10) . . ?
C53B O12B C54B 64.9(13) . . ?
C53B O12B K2 133.5(11) . . ?
C54B O12B K2 110.6(9) . . ?
 
_refine_diff_density_max    0.701
_refine_diff_density_min   -0.799
_refine_diff_density_rms    0.124



