# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2332271'
loop_
_audit_author_name
_audit_author_address
'James Dombrowski'
;University of California Berkeley
United States of America
;
_audit_update_record             
;
2024-02-12 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.870 Why?
RESPONSE: Possible explanations are partial decomposition during the measurement or user error.
;
_vrf_PLAT213_shelx               
;
PROBLEM: Atom C16             has ADP max/min Ratio .....        7.6 oblate
RESPONSE: C16 is a central atom on a tert-butyl fragment and may be partially disordered.
;
_vrf_PLAT413_shelx               
;
PROBLEM: Short Inter XH3 .. XHn     H11E     ..H47B     .       1.64 Ang.
RESPONSE: These hydrogen contacts lie on a disordered solvent molecule.
;
# Added during the CSD deposition process: Monday 05 February 2024 02:29 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            jpd02011
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H186 Ge2 Mn O29 Si6'
_chemical_formula_weight         2028.98

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'
Mn Mn 0.3368 0.7283 '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                   13.3270(10)
_cell_length_b                   13.9090(10)
_cell_length_c                   34.6950(10)
_cell_angle_alpha                83.134(2)
_cell_angle_beta                 85.2350(10)
_cell_angle_gamma                61.8630(10)
_cell_volume                     5627.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      25.38

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             2190
_exptl_transmission_factor_min   0.6430
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.770
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            26428
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.667
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measured_fraction_theta_full 0.870
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_Laue_measured_fraction_full 0.870
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_point_group_measured_fraction_full 0.870
_reflns_number_total             17852
_reflns_number_gt                13378
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0343P)²+9.2949P] 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         17852
_refine_ls_number_parameters     1141
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.008
_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
C9 C 0.6616(4) 0.4775(3) 0.13900(13) 0.0264(11) Uani 1 1 d . . . . .
H9A H 0.703140 0.500283 0.153819 0.040 Uiso 1 1 calc R U . . .
H9B H 0.691565 0.399511 0.143289 0.040 Uiso 1 1 calc R U . . .
H9C H 0.582704 0.512478 0.147003 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7988(4) 0.4628(3) 0.08332(15) 0.0288(12) Uani 1 1 d . . . . .
H10A H 0.804913 0.487172 0.056561 0.043 Uiso 1 1 calc R U . . .
H10B H 0.833806 0.384249 0.086339 0.043 Uiso 1 1 calc R U . . .
H10C H 0.836652 0.487348 0.099051 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6102(4) 0.4741(3) 0.07196(13) 0.0242(11) Uani 1 1 d . . . . .
H11A H 0.531963 0.504602 0.080733 0.036 Uiso 1 1 calc R U . . .
H11B H 0.643816 0.395652 0.074602 0.036 Uiso 1 1 calc R U . . .
H11C H 0.614526 0.499347 0.045183 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6736(3) 0.5097(3) 0.09603(12) 0.0154(9) Uani 1 1 d . . . . .
C13 C 0.4441(4) 0.7287(4) -0.02329(14) 0.0379(13) Uani 1 1 d . . . . .
H13A H 0.471726 0.651074 -0.018348 0.057 Uiso 1 1 calc R U . . .
H13B H 0.463756 0.745531 -0.049563 0.057 Uiso 1 1 calc R U . . .
H13C H 0.362845 0.765545 -0.019496 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4573(4) 0.8882(3) -0.00287(14) 0.0318(12) Uani 1 1 d . . . . .
H14A H 0.375629 0.926481 -0.000933 0.048 Uiso 1 1 calc R U . . .
H14B H 0.482317 0.904584 -0.028388 0.048 Uiso 1 1 calc R U . . .
H14C H 0.488168 0.910966 0.016118 0.048 Uiso 1 1 calc R U . . .
C15 C 0.6268(4) 0.7047(4) 0.00100(14) 0.0280(11) Uani 1 1 d . . . . .
H15A H 0.658648 0.728091 0.019462 0.042 Uiso 1 1 calc R U . . .
H15B H 0.651505 0.719493 -0.024773 0.042 Uiso 1 1 calc R U . . .
H15C H 0.651779 0.627548 0.006195 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4977(4) 0.7664(3) 0.00437(12) 0.0196(10) Uani 1 1 d . . . . .
C17 C 0.5326(4) 0.9723(3) 0.12155(13) 0.0217(10) Uani 1 1 d . . . . .
H17A H 0.525784 1.012321 0.096529 0.033 Uiso 1 1 calc R U . . .
H17B H 0.578704 0.986541 0.137548 0.033 Uiso 1 1 calc R U . . .
H17C H 0.458417 0.994968 0.133609 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5977(4) 0.7864(3) 0.15610(13) 0.0239(11) Uani 1 1 d . . . . .
H18A H 0.523326 0.810578 0.168196 0.036 Uiso 1 1 calc R U . . .
H18B H 0.645197 0.798328 0.172227 0.036 Uiso 1 1 calc R U . . .
H18C H 0.630577 0.709813 0.152746 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7026(4) 0.8132(4) 0.09590(14) 0.0255(11) Uani 1 1 d . . . . .
H19A H 0.734993 0.736625 0.092525 0.038 Uiso 1 1 calc R U . . .
H19B H 0.752306 0.825115 0.110956 0.038 Uiso 1 1 calc R U . . .
H19C H 0.693258 0.854051 0.070944 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5881(3) 0.8505(3) 0.11676(12) 0.0159(9) Uani 1 1 d . . . . .
C21 C 0.3309(4) 0.3243(3) 0.18600(14) 0.0310(12) Uani 1 1 d . . . . .
H21A H 0.368510 0.336410 0.205910 0.046 Uiso 1 1 calc R U . . .
H21B H 0.353207 0.247594 0.186898 0.046 Uiso 1 1 calc R U . . .
H21C H 0.249981 0.364506 0.190140 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3053(5) 0.3422(4) 0.11549(15) 0.0406(14) Uani 1 1 d . . . . .
H22A H 0.224282 0.382852 0.119435 0.061 Uiso 1 1 calc R U . . .
H22B H 0.327312 0.265542 0.116815 0.061 Uiso 1 1 calc R U . . .
H22C H 0.326867 0.365445 0.090435 0.061 Uiso 1 1 calc R U . . .
C23 C 0.4919(4) 0.3028(4) 0.14055(17) 0.0378(14) Uani 1 1 d . . . . .
H23A H 0.512629 0.329301 0.115958 0.057 Uiso 1 1 calc R U . . .
H23B H 0.516697 0.225799 0.140837 0.057 Uiso 1 1 calc R U . . .
H23C H 0.527515 0.315455 0.160958 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3641(4) 0.3626(3) 0.14669(13) 0.0200(10) Uani 1 1 d . . . . .
C25 C 0.1181(4) 0.5789(4) 0.03852(14) 0.0313(12) Uani 1 1 d . . . . .
H25A H 0.164271 0.501059 0.043018 0.047 Uiso 1 1 calc R U . . .
H25B H 0.121580 0.601126 0.011377 0.047 Uiso 1 1 calc R U . . .
H25C H 0.040677 0.598075 0.046446 0.047 Uiso 1 1 calc R U . . .
C26 C 0.0875(5) 0.7602(4) 0.05657(15) 0.0465(16) Uani 1 1 d . . . . .
H26A H 0.009337 0.777342 0.062082 0.070 Uiso 1 1 calc R U . . .
H26B H 0.095757 0.786724 0.030273 0.070 Uiso 1 1 calc R U . . .
H26C H 0.110318 0.794503 0.073987 0.070 Uiso 1 1 calc R U . . .
C27 C 0.2853(4) 0.6040(4) 0.05146(14) 0.0333(12) Uani 1 1 d . . . . .
H27A H 0.310238 0.643807 0.065522 0.050 Uiso 1 1 calc R U . . .
H27B H 0.293432 0.620444 0.024074 0.050 Uiso 1 1 calc R U . . .
H27C H 0.330600 0.526849 0.058131 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1621(4) 0.6366(3) 0.06191(13) 0.0234(11) Uani 1 1 d . . . . .
C29 C -0.0094(4) 0.5959(4) 0.22561(15) 0.0380(13) Uani 1 1 d . . . . .
H29A H 0.028230 0.518618 0.233187 0.057 Uiso 1 1 calc R U . . .
H29B H -0.089476 0.624939 0.231575 0.057 Uiso 1 1 calc R U . . .
H29C H 0.021217 0.631413 0.239467 0.057 Uiso 1 1 calc R U . . .
C30 C -0.0354(4) 0.5584(4) 0.15934(15) 0.0323(12) Uani 1 1 d . . . . .
H30A H -0.020548 0.570790 0.132137 0.048 Uiso 1 1 calc R U . . .
H30B H -0.115892 0.586989 0.164197 0.048 Uiso 1 1 calc R U . . .
H30C H 0.002187 0.481247 0.167090 0.048 Uiso 1 1 calc R U . . .
C31 C -0.0458(4) 0.7372(3) 0.16980(14) 0.0240(11) Uani 1 1 d . . . . .
H31A H -0.011600 0.771026 0.182819 0.036 Uiso 1 1 calc R U . . .
H31B H -0.125803 0.769451 0.176312 0.036 Uiso 1 1 calc R U . . .
H31C H -0.035005 0.748016 0.142231 0.036 Uiso 1 1 calc R U . . .
C32 C 0.0092(3) 0.6158(3) 0.18247(13) 0.0201(10) Uani 1 1 d . . . . .
C33 C -0.1760(4) 1.0422(4) 0.15843(15) 0.0381(14) Uani 1 1 d . . . . .
H33A H -0.155782 0.966886 0.166310 0.057 Uiso 1 1 calc R U . . .
H33B H -0.257361 1.085195 0.159299 0.057 Uiso 1 1 calc R U . . .
H33C H -0.143440 1.068242 0.175687 0.057 Uiso 1 1 calc R U . . .
C34 C -0.1756(4) 1.0079(4) 0.08901(16) 0.0369(13) Uani 1 1 d . . . . .
H34A H -0.141878 1.011987 0.063720 0.055 Uiso 1 1 calc R U . . .
H34B H -0.256800 1.050751 0.087929 0.055 Uiso 1 1 calc R U . . .
H34C H -0.156284 0.933045 0.097328 0.055 Uiso 1 1 calc R U . . .
C35 C -0.1623(4) 1.1706(3) 0.10449(15) 0.0309(12) Uani 1 1 d . . . . .
H35A H -0.132226 1.197964 0.122156 0.046 Uiso 1 1 calc R U . . .
H35B H -0.243639 1.213439 0.104233 0.046 Uiso 1 1 calc R U . . .
H35C H -0.130788 1.175389 0.078861 0.046 Uiso 1 1 calc R U . . .
C36 C -0.1310(3) 1.0519(3) 0.11749(14) 0.0202(10) Uani 1 1 d . . . . .
C37 C 0.1398(4) 1.0268(4) 0.03444(14) 0.0325(12) Uani 1 1 d . . . . .
H37A H 0.187799 0.954055 0.045654 0.049 Uiso 1 1 calc R U . . .
H37B H 0.164475 1.035165 0.008034 0.049 Uiso 1 1 calc R U . . .
H37C H 0.062519 1.039048 0.035025 0.049 Uiso 1 1 calc R U . . .
C38 C 0.0745(4) 1.2249(4) 0.03984(15) 0.0380(13) Uani 1 1 d . . . . .
H38A H -0.002460 1.237770 0.038157 0.057 Uiso 1 1 calc R U . . .
H38B H 0.104131 1.234545 0.014318 0.057 Uiso 1 1 calc R U . . .
H38C H 0.075945 1.275817 0.055910 0.057 Uiso 1 1 calc R U . . .
C39 C 0.2690(3) 1.0871(4) 0.06115(14) 0.0252(11) Uani 1 1 d . . . . .
H39A H 0.270209 1.137259 0.077629 0.038 Uiso 1 1 calc R U . . .
H39B H 0.300270 1.096751 0.035921 0.038 Uiso 1 1 calc R U . . .
H39C H 0.313701 1.013360 0.072243 0.038 Uiso 1 1 calc R U . . .
C40 C 0.1469(4) 1.1090(3) 0.05743(13) 0.0207(10) Uani 1 1 d . . . . .
C41 C 0.0286(4) 1.2430(3) 0.16900(14) 0.0299(12) Uani 1 1 d . . . . .
H41A H 0.046143 1.248077 0.141663 0.045 Uiso 1 1 calc R U . . .
H41B H 0.048687 1.289158 0.181547 0.045 Uiso 1 1 calc R U . . .
H41C H -0.051366 1.266186 0.173019 0.045 Uiso 1 1 calc R U . . .
C42 C 0.0655(5) 1.1152(4) 0.22894(14) 0.0405(14) Uani 1 1 d . . . . .
H42A H -0.013746 1.134154 0.232140 0.061 Uiso 1 1 calc R U . . .
H42B H 0.080352 1.163914 0.242056 0.061 Uiso 1 1 calc R U . . .
H42C H 0.110607 1.041257 0.239774 0.061 Uiso 1 1 calc R U . . .
C43 C 0.2235(4) 1.0834(4) 0.17953(16) 0.0362(13) Uani 1 1 d . . . . .
H43A H 0.263325 1.007953 0.189509 0.054 Uiso 1 1 calc R U . . .
H43B H 0.246931 1.126004 0.192724 0.054 Uiso 1 1 calc R U . . .
H43C H 0.240614 1.090147 0.152218 0.054 Uiso 1 1 calc R U . . .
C44 C 0.0959(4) 1.1249(3) 0.18607(13) 0.0236(11) Uani 1 1 d . . . . .
C45 C 0.4279(4) 0.4821(3) 0.41246(13) 0.0242(11) Uani 1 1 d . . . . .
H45A H 0.441924 0.515185 0.388119 0.036 Uiso 1 1 calc R U . . .
H45B H 0.425631 0.416194 0.408250 0.036 Uiso 1 1 calc R U . . .
H45C H 0.487780 0.464880 0.429817 0.036 Uiso 1 1 calc R U . . .
C46 C 0.2164(4) 0.5910(4) 0.40367(13) 0.0252(11) Uani 1 1 d . . . . .
H46A H 0.146355 0.641439 0.415577 0.038 Uiso 1 1 calc R U . . .
H46B H 0.212065 0.525946 0.399654 0.038 Uiso 1 1 calc R U . . .
H46C H 0.228846 0.624308 0.379140 0.038 Uiso 1 1 calc R U . . .
C47 C 0.2931(4) 0.5125(4) 0.46979(14) 0.0302(12) Uani 1 1 d . . . . .
H47A H 0.353327 0.497190 0.486728 0.045 Uiso 1 1 calc R U . . .
H47B H 0.290637 0.445888 0.466865 0.045 Uiso 1 1 calc R U . . .
H47C H 0.221786 0.563770 0.480720 0.045 Uiso 1 1 calc R U . . .
C48 C 0.3148(3) 0.5612(3) 0.43014(13) 0.0178(10) Uani 1 1 d . . . . .
C49 C 0.4125(4) 0.7528(4) 0.49980(12) 0.0257(11) Uani 1 1 d . . . . .
H49A H 0.341428 0.804375 0.510766 0.039 Uiso 1 1 calc R U . . .
H49B H 0.472506 0.734666 0.517230 0.039 Uiso 1 1 calc R U . . .
H49C H 0.408360 0.687672 0.495834 0.039 Uiso 1 1 calc R U . . .
C50 C 0.4398(4) 0.9083(4) 0.46622(15) 0.0329(12) Uani 1 1 d . . . . .
H50A H 0.452597 0.939610 0.441313 0.049 Uiso 1 1 calc R U . . .
H50B H 0.500220 0.893081 0.483028 0.049 Uiso 1 1 calc R U . . .
H50C H 0.368476 0.958935 0.477374 0.049 Uiso 1 1 calc R U . . .
C51 C 0.5468(4) 0.7221(4) 0.44215(14) 0.0312(12) Uani 1 1 d . . . . .
H51A H 0.541432 0.657568 0.438157 0.047 Uiso 1 1 calc R U . . .
H51B H 0.609316 0.702513 0.458587 0.047 Uiso 1 1 calc R U . . .
H51C H 0.558994 0.755438 0.417588 0.047 Uiso 1 1 calc R U . . .
C52 C 0.4366(3) 0.8027(3) 0.46140(12) 0.0193(10) Uani 1 1 d . . . . .
C53 C 0.0854(4) 0.8493(4) 0.46668(13) 0.0273(11) Uani 1 1 d . . . . .
H53A H 0.086482 0.781069 0.463744 0.041 Uiso 1 1 calc R U . . .
H53B H 0.020826 0.892106 0.482728 0.041 Uiso 1 1 calc R U . . .
H53C H 0.154021 0.835332 0.478627 0.041 Uiso 1 1 calc R U . . .
C54 C 0.0800(4) 1.0185(4) 0.43109(15) 0.0416(15) Uani 1 1 d . . . . .
H54A H 0.147974 1.002914 0.443798 0.062 Uiso 1 1 calc R U . . .
H54B H 0.014569 1.064499 0.446178 0.062 Uiso 1 1 calc R U . . .
H54C H 0.078950 1.055264 0.405768 0.062 Uiso 1 1 calc R U . . .
C55 C -0.0288(4) 0.9331(5) 0.40734(16) 0.0534(18) Uani 1 1 d . . . . .
H55A H -0.032954 0.973355 0.382519 0.080 Uiso 1 1 calc R U . . .
H55B H -0.094542 0.974965 0.423131 0.080 Uiso 1 1 calc R U . . .
H55C H -0.026604 0.864721 0.403778 0.080 Uiso 1 1 calc R U . . .
C56 C 0.0774(4) 0.9115(4) 0.42713(13) 0.0261(11) Uani 1 1 d . . . . .
C57 C 0.6735(4) 0.4165(4) 0.24983(14) 0.0375(13) Uani 1 1 d . . . . .
H57A H 0.692726 0.346944 0.264182 0.056 Uiso 1 1 calc R U . . .
H57B H 0.698527 0.405674 0.223211 0.056 Uiso 1 1 calc R U . . .
H57C H 0.592446 0.461799 0.251112 0.056 Uiso 1 1 calc R U . . .
C58 C 0.6928(4) 0.5871(3) 0.24778(13) 0.0252(11) Uani 1 1 d . . . . .
H58A H 0.611787 0.629273 0.251158 0.038 Uiso 1 1 calc R U . . .
H58B H 0.712748 0.583967 0.220558 0.038 Uiso 1 1 calc R U . . .
H58C H 0.729641 0.620956 0.259407 0.038 Uiso 1 1 calc R U . . .
C59 C 0.8597(4) 0.4023(3) 0.26379(13) 0.0257(11) Uani 1 1 d . . . . .
H59A H 0.895964 0.434908 0.276441 0.039 Uiso 1 1 calc R U . . .
H59B H 0.883396 0.398267 0.236881 0.039 Uiso 1 1 calc R U . . .
H59C H 0.880782 0.329947 0.275957 0.039 Uiso 1 1 calc R U . . .
C60 C 0.7312(4) 0.4717(3) 0.26711(13) 0.0210(10) Uani 1 1 d . . . . .
C61 C 0.7231(4) 0.2920(4) 0.38344(15) 0.0321(12) Uani 1 1 d . . . . .
H61A H 0.647220 0.318753 0.394443 0.048 Uiso 1 1 calc R U . . .
H61B H 0.768109 0.216827 0.392951 0.048 Uiso 1 1 calc R U . . .
H61C H 0.720528 0.297694 0.355651 0.048 Uiso 1 1 calc R U . . .
C62 C 0.7777(4) 0.3551(4) 0.43893(14) 0.0324(12) Uani 1 1 d . . . . .
H62A H 0.809063 0.400222 0.445627 0.049 Uiso 1 1 calc R U . . .
H62B H 0.823687 0.280889 0.449306 0.049 Uiso 1 1 calc R U . . .
H62C H 0.701506 0.381287 0.449603 0.049 Uiso 1 1 calc R U . . .
C64 C 0.8962(3) 0.3181(3) 0.37742(14) 0.0277(11) Uani 1 1 d . . . . .
H64A H 0.893916 0.321400 0.349689 0.042 Uiso 1 1 calc R U . . .
H64B H 0.942467 0.243825 0.387613 0.042 Uiso 1 1 calc R U . . .
H64C H 0.928002 0.363101 0.383937 0.042 Uiso 1 1 calc R U . . .
C65 C 0.7758(3) 0.3596(3) 0.39491(13) 0.0181(10) Uani 1 1 d . . . . .
C66 C 0.8365(4) 0.6233(4) 0.39183(14) 0.0369(13) Uani 1 1 d . . . . .
H66A H 0.755288 0.663675 0.395287 0.055 Uiso 1 1 calc R U . . .
H66B H 0.871436 0.661122 0.402001 0.055 Uiso 1 1 calc R U . . .
H66C H 0.863175 0.551652 0.405365 0.055 Uiso 1 1 calc R U . . .
C67 C 0.9958(3) 0.5498(4) 0.34273(14) 0.0245(11) Uani 1 1 d . . . . .
H67A H 1.024724 0.480716 0.358181 0.037 Uiso 1 1 calc R U . . .
H67B H 1.030394 0.591416 0.350178 0.037 Uiso 1 1 calc R U . . .
H67C H 1.013186 0.537597 0.315787 0.037 Uiso 1 1 calc R U . . .
C68 C 0.8210(4) 0.7246(3) 0.32663(16) 0.0349(13) Uani 1 1 d . . . . .
H68A H 0.840857 0.716046 0.299558 0.052 Uiso 1 1 calc R U . . .
H68B H 0.853357 0.765842 0.335982 0.052 Uiso 1 1 calc R U . . .
H68C H 0.739705 0.762596 0.330026 0.052 Uiso 1 1 calc R U . . .
C69 C 0.8671(3) 0.6130(3) 0.34917(14) 0.0221(10) Uani 1 1 d . . . . .
C70 C 0.5899(5) 1.0710(5) 0.41893(15) 0.0435(14) Uani 1 1 d . . . . .
H70A H 0.513124 1.104591 0.429203 0.065 Uiso 1 1 calc R U . . .
H70B H 0.626509 1.113475 0.423713 0.065 Uiso 1 1 calc R U . . .
H70C H 0.630771 0.998236 0.431333 0.065 Uiso 1 1 calc R U . . .
C71 C 0.7085(4) 1.0123(4) 0.35870(15) 0.0345(13) Uani 1 1 d . . . . .
H71A H 0.749953 0.939932 0.371331 0.052 Uiso 1 1 calc R U . . .
H71B H 0.745894 1.054865 0.362360 0.052 Uiso 1 1 calc R U . . .
H71C H 0.705545 1.008046 0.331434 0.052 Uiso 1 1 calc R U . . .
C72 C 0.5223(4) 1.1807(4) 0.35577(16) 0.0366(13) Uani 1 1 d . . . . .
H72A H 0.522754 1.176376 0.328338 0.055 Uiso 1 1 calc R U . . .
H72B H 0.556852 1.224980 0.360437 0.055 Uiso 1 1 calc R U . . .
H72C H 0.445209 1.212959 0.365827 0.055 Uiso 1 1 calc R U . . .
C73 C 0.5891(4) 1.0660(3) 0.37593(13) 0.0225(10) Uani 1 1 d . . . . .
C74 C 0.1975(4) 1.0680(3) 0.32544(13) 0.0236(10) Uani 1 1 d . . . . .
H74A H 0.211128 1.053380 0.298638 0.035 Uiso 1 1 calc R U . . .
H74B H 0.116986 1.104593 0.331015 0.035 Uiso 1 1 calc R U . . .
H74C H 0.231967 1.000273 0.341610 0.035 Uiso 1 1 calc R U . . .
C75 C 0.1907(4) 1.2512(4) 0.31061(17) 0.0397(14) Uani 1 1 d . . . . .
H75A H 0.220868 1.297376 0.317252 0.060 Uiso 1 1 calc R U . . .
H75B H 0.110444 1.284310 0.316631 0.060 Uiso 1 1 calc R U . . .
H75C H 0.203647 1.242016 0.283345 0.060 Uiso 1 1 calc R U . . .
C76 C 0.2428(4) 1.1526(4) 0.37665(14) 0.0358(13) Uani 1 1 d . . . . .
H76A H 0.281850 1.081475 0.390439 0.054 Uiso 1 1 calc R U . . .
H76B H 0.164507 1.187418 0.385436 0.054 Uiso 1 1 calc R U . . .
H76C H 0.277936 1.196332 0.381393 0.054 Uiso 1 1 calc R U . . .
C77 C 0.2492(3) 1.1410(3) 0.33352(13) 0.0202(10) Uani 1 1 d . . . . .
C78 C 0.4676(4) 0.9829(4) 0.24035(14) 0.0275(11) Uani 1 1 d . . . . .
H78A H 0.473509 0.911728 0.247650 0.041 Uiso 1 1 calc R U . . .
H78B H 0.469412 0.995554 0.212541 0.041 Uiso 1 1 calc R U . . .
H78C H 0.397351 1.037636 0.250657 0.041 Uiso 1 1 calc R U . . .
C79 C 0.5554(4) 1.1036(4) 0.24872(15) 0.0343(12) Uani 1 1 d . . . . .
H79A H 0.485075 1.154899 0.260217 0.051 Uiso 1 1 calc R U . . .
H79B H 0.555951 1.122653 0.221215 0.051 Uiso 1 1 calc R U . . .
H79C H 0.617919 1.105479 0.259855 0.051 Uiso 1 1 calc R U . . .
C80 C 0.6785(3) 0.9060(4) 0.23937(13) 0.0246(11) Uani 1 1 d . . . . .
H80A H 0.740430 0.910116 0.250015 0.037 Uiso 1 1 calc R U . . .
H80B H 0.679697 0.921547 0.211666 0.037 Uiso 1 1 calc R U . . .
H80C H 0.686043 0.833825 0.245598 0.037 Uiso 1 1 calc R U . . .
C81 C 0.5667(3) 0.9891(3) 0.25645(12) 0.0167(10) Uani 1 1 d . . . . .
C110 C 0.7866(7) 0.6800(5) 0.5530(2) 0.076(2) Uani 1 1 d . . . . .
H11D H 0.770544 0.701955 0.579292 0.092 Uiso 1 1 calc R U . . .
H11E H 0.758642 0.628548 0.549816 0.092 Uiso 1 1 calc R U . . .
C151 C 0.8226(8) 0.7720(9) 0.4924(4) 0.141(4) Uani 1 1 d . . . . .
H15D H 0.839128 0.832527 0.493344 0.170 Uiso 1 1 calc R U . . .
H15E H 0.786204 0.781769 0.468159 0.170 Uiso 1 1 calc R U . . .
C123 C 0.8973(7) 0.6441(10) 0.5416(4) 0.156(6) Uani 1 1 d . . . . .
H12A H 0.936845 0.566284 0.549643 0.187 Uiso 1 1 calc R U . . .
H12B H 0.927355 0.678861 0.556509 0.187 Uiso 1 1 calc R U . . .
C5 C 0.0804(10) 0.8517(11) 0.2396(3) 0.018(4) Uiso 0.575(11) 1 d D . P A 1
H5A H 0.103150 0.790807 0.223975 0.022 Uiso 0.575(11) 1 calc R U P A 1
H5B H 0.059914 0.918092 0.222362 0.022 Uiso 0.575(11) 1 calc R U P A 1
C6 C -0.0160(8) 0.8626(9) 0.2664(3) 0.025(3) Uiso 0.575(11) 1 d D . P A 1
H6A H -0.048047 0.817231 0.259623 0.030 Uiso 0.575(11) 1 calc R U P A 1
H6B H -0.075257 0.938056 0.265265 0.030 Uiso 0.575(11) 1 calc R U P A 1
C8 C 0.1271(7) 0.8551(8) 0.3044(3) 0.016(2) Uiso 0.575(11) 1 d D . P A 1
H8A H 0.098542 0.931752 0.308232 0.020 Uiso 0.575(11) 1 calc R U P A 1
H8B H 0.184562 0.810295 0.323344 0.020 Uiso 0.575(11) 1 calc R U P A 1
C200 C 0.0334(7) 0.8248(7) 0.3067(2) 0.031(3) Uiso 0.575(11) 1 d D . P A 1
H20A H -0.023426 0.862044 0.326459 0.038 Uiso 0.575(11) 1 calc R U P A 1
H20B H 0.062419 0.746361 0.312372 0.038 Uiso 0.575(11) 1 calc R U P A 1
C5' C 0.0896(13) 0.8306(14) 0.2394(4) 0.016(5) Uiso 0.425(11) 1 d . . P A 2
H5'1 H 0.105040 0.756188 0.236803 0.019 Uiso 0.425(11) 1 calc R U P A 2
H5'2 H 0.090999 0.866781 0.213838 0.019 Uiso 0.425(11) 1 calc R U P A 2
C6' C -0.0296(11) 0.8962(12) 0.2617(4) 0.024(3) Uiso 0.425(11) 1 d . . P A 2
H6'1 H -0.076516 0.965386 0.247122 0.029 Uiso 0.425(11) 1 calc R U P A 2
H6'2 H -0.070641 0.853624 0.265662 0.029 Uiso 0.425(11) 1 calc R U P A 2
C8' C 0.1228(11) 0.8264(12) 0.3041(4) 0.024(4) Uiso 0.425(11) 1 d . . P A 2
H8'1 H 0.160566 0.842755 0.323162 0.029 Uiso 0.425(11) 1 calc R U P A 2
H8'2 H 0.127392 0.755003 0.311536 0.029 Uiso 0.425(11) 1 calc R U P A 2
C201 C 0.0009(10) 0.9142(10) 0.2994(3) 0.034(4) Uiso 0.425(11) 1 d . . P A 2
H20C H -0.047836 0.905729 0.320377 0.041 Uiso 0.425(11) 1 calc R U P A 2
H20D H -0.005004 0.986661 0.298585 0.041 Uiso 0.425(11) 1 calc R U P A 2
O3 O 0.3875(8) 0.5857(7) 0.2628(2) 0.020(2) Uiso 0.530(15) 1 d D . P B 3
C1 C 0.3234(12) 0.5405(12) 0.2437(4) 0.022(4) Uiso 0.530(15) 1 d D . P B 3
H1A H 0.261044 0.598997 0.229207 0.026 Uiso 0.530(15) 1 calc R U P B 3
H1B H 0.373558 0.487788 0.225999 0.026 Uiso 0.530(15) 1 calc R U P B 3
C3 C 0.3706(11) 0.4487(9) 0.3057(3) 0.031(3) Uiso 0.530(15) 1 d D . P B 3
H3A H 0.339836 0.438171 0.331208 0.038 Uiso 0.530(15) 1 calc R U P B 3
H3B H 0.436043 0.380395 0.299694 0.038 Uiso 0.530(15) 1 calc R U P B 3
C4 C 0.4029(11) 0.5388(10) 0.3039(3) 0.018(3) Uiso 0.530(15) 1 d D . P B 3
H4A H 0.353814 0.593725 0.321169 0.021 Uiso 0.530(15) 1 calc R U P B 3
H4B H 0.481272 0.510278 0.311184 0.021 Uiso 0.530(15) 1 calc R U P B 3
C202 C 0.2795(10) 0.4875(9) 0.2747(3) 0.034(3) Uiso 0.530(15) 1 d D . P B 3
H20E H 0.274691 0.426311 0.265807 0.041 Uiso 0.530(15) 1 calc R U P B 3
H20F H 0.205255 0.538915 0.284438 0.041 Uiso 0.530(15) 1 calc R U P B 3
O3' O 0.3593(8) 0.5970(7) 0.2659(2) 0.010(2) Uiso 0.470(15) 1 d . . P B 4
C1' C 0.3461(14) 0.5243(12) 0.2422(4) 0.023(5) Uiso 0.470(15) 1 d . . P B 4
H1'1 H 0.408564 0.495287 0.223345 0.027 Uiso 0.470(15) 1 calc R U P B 4
H1'2 H 0.274911 0.561967 0.228731 0.027 Uiso 0.470(15) 1 calc R U P B 4
C3' C 0.3210(12) 0.4781(9) 0.3101(3) 0.026(3) Uiso 0.470(15) 1 d . . P B 4
H3'1 H 0.353471 0.421097 0.331172 0.031 Uiso 0.470(15) 1 calc R U P B 4
H3'2 H 0.239572 0.519696 0.314804 0.031 Uiso 0.470(15) 1 calc R U P B 4
C4' C 0.3764(13) 0.5504(11) 0.3054(4) 0.020(4) Uiso 0.470(15) 1 d . . P B 4
H4'1 H 0.341559 0.607345 0.323053 0.024 Uiso 0.470(15) 1 calc R U P B 4
H4'2 H 0.457014 0.508385 0.310456 0.024 Uiso 0.470(15) 1 calc R U P B 4
C203 C 0.3470(11) 0.4320(10) 0.2723(3) 0.030(4) Uiso 0.470(15) 1 d . . P B 4
H20G H 0.289952 0.411692 0.266506 0.036 Uiso 0.470(15) 1 calc R U P B 4
H20H H 0.421022 0.367730 0.272330 0.036 Uiso 0.470(15) 1 calc R U P B 4
O1 O 0.3367(2) 0.7745(2) 0.19133(8) 0.0194(7) Uani 1 1 d . . . . .
O2 O 0.4203(2) 0.7732(2) 0.28966(8) 0.0181(7) Uani 1 1 d . . . . .
O4 O 0.1716(2) 0.8323(2) 0.26454(9) 0.0237(7) Uiso 1 1 d . . . . .
O5 O 0.4146(2) 0.7073(2) 0.11515(8) 0.0132(6) Uani 1 1 d . . . . .
O6 O 0.2270(2) 0.6901(2) 0.14851(8) 0.0175(7) Uani 1 1 d . . . . .
O7 O 0.2094(2) 0.8965(2) 0.12423(8) 0.0148(6) Uani 1 1 d . . . . .
O8 O 0.6299(2) 0.6268(2) 0.09080(8) 0.0148(6) Uani 1 1 d . . . . .
O9 O 0.4554(2) 0.7450(2) 0.04270(8) 0.0149(6) Uani 1 1 d . . . . .
O10 O 0.5124(2) 0.8377(2) 0.09251(8) 0.0146(6) Uani 1 1 d . . . . .
O11 O 0.3347(2) 0.4779(2) 0.14533(8) 0.0152(6) Uani 1 1 d . . . . .
O12 O 0.1484(2) 0.6008(2) 0.10206(8) 0.0193(7) Uani 1 1 d . . . . .
O13 O 0.1312(2) 0.5673(2) 0.17658(8) 0.0159(6) Uani 1 1 d . . . . .
O14 O -0.0091(2) 0.9831(2) 0.11682(8) 0.0169(6) Uani 1 1 d . . . . .
O15 O 0.0998(2) 1.1047(2) 0.09648(8) 0.0162(7) Uani 1 1 d . . . . .
O16 O 0.0613(2) 1.0563(2) 0.16849(8) 0.0177(7) Uani 1 1 d . . . . .
O17 O 0.3696(2) 0.7368(2) 0.36950(8) 0.0162(6) Uani 1 1 d . . . . .
O18 O 0.5980(2) 0.6621(2) 0.34439(8) 0.0173(7) Uani 1 1 d . . . . .
O19 O 0.4559(2) 0.8830(2) 0.34796(8) 0.0162(6) Uani 1 1 d . . . . .
O20 O 0.3223(2) 0.6575(2) 0.43781(8) 0.0166(6) Uani 1 1 d . . . . .
O21 O 0.3430(2) 0.8349(2) 0.43584(8) 0.0168(6) Uani 1 1 d . . . . .
O22 O 0.1711(2) 0.8476(2) 0.40112(8) 0.0187(7) Uani 1 1 d . . . . .
O23 O 0.6956(2) 0.4761(2) 0.30770(8) 0.0186(7) Uani 1 1 d . . . . .
O24 O 0.7039(2) 0.4732(2) 0.38240(8) 0.0158(6) Uani 1 1 d . . . . .
O25 O 0.8221(2) 0.5512(2) 0.33307(8) 0.0169(6) Uani 1 1 d . . . . .
O26 O 0.5349(2) 0.9991(2) 0.37124(8) 0.0176(7) Uani 1 1 d . . . . .
O27 O 0.3665(2) 1.0933(2) 0.31964(8) 0.0166(6) Uani 1 1 d . . . . .
O28 O 0.5726(2) 0.9597(2) 0.29794(8) 0.0148(6) Uani 1 1 d . . . . .
Si1 Si 0.50355(9) 0.72844(8) 0.08555(3) 0.0108(2) Uani 1 1 d . . . . .
Si2 Si 0.21110(9) 0.58569(8) 0.14170(3) 0.0120(2) Uani 1 1 d . . . . .
Si3 Si 0.09264(9) 1.00916(8) 0.12621(3) 0.0122(2) Uani 1 1 d . . . . .
Si4 Si 0.30424(9) 0.76778(9) 0.41107(3) 0.0138(3) Uani 1 1 d . . . . .
Si5 Si 0.70458(9) 0.54270(9) 0.34167(3) 0.0126(3) Uani 1 1 d . . . . .
Si6 Si 0.48063(9) 0.98437(8) 0.33362(3) 0.0126(2) Uani 1 1 d . . . . .
Mn1 Mn 0.34846(5) 0.75437(5) 0.24701(2) 0.01251(15) Uani 1 1 d . . . . .
Ge1 Ge 0.29855(3) 0.76771(3) 0.14698(2) 0.00965(11) Uani 1 1 d . . . . .
Ge2 Ge 0.45981(3) 0.76417(3) 0.33529(2) 0.01013(11) Uani 1 1 d . . . . .
O130 O 0.9358(8) 0.6600(9) 0.4954(5) 0.286(7) Uani 1 1 d . . . . .
C139 C 0.7497(8) 0.7686(6) 0.5245(2) 0.100(3) Uani 1 1 d . . . . .
H13D H 0.726704 0.833980 0.537678 0.120 Uiso 1 1 calc R U . . .
H13E H 0.681501 0.775049 0.513907 0.120 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
C9 C12 1.522(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.525(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.505(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O8 1.442(4) . ?
C13 C16 1.514(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.512(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.519(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O9 1.454(5) . ?
C17 C20 1.520(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.518(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.510(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O10 1.450(5) . ?
C21 C24 1.513(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.514(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.511(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O11 1.456(5) . ?
C25 C28 1.525(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C28 1.524(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.506(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O12 1.449(5) . ?
C29 C32 1.511(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C32 1.521(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.513(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O13 1.443(5) . ?
C33 C36 1.512(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.513(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.518(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O14 1.445(4) . ?
C37 C40 1.512(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C40 1.516(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.522(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 O15 1.452(5) . ?
C41 C44 1.523(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C44 1.516(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.522(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O16 1.447(5) . ?
C45 C48 1.518(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C48 1.527(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.527(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O20 1.446(5) . ?
C49 C52 1.509(6) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C52 1.518(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.523(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 O21 1.451(5) . ?
C53 C56 1.516(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C56 1.527(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.509(7) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 O22 1.457(5) . ?
C57 C60 1.512(6) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C60 1.521(6) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.521(6) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 O23 1.447(5) . ?
C61 C65 1.515(6) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C65 1.523(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C64 C65 1.525(6) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 O24 1.442(4) . ?
C66 C69 1.507(7) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C69 1.525(5) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.512(6) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 O25 1.438(5) . ?
C70 C73 1.503(6) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C73 1.508(6) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C73 1.524(6) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 O26 1.451(5) . ?
C74 C77 1.531(6) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C77 1.507(6) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.515(6) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 O27 1.446(5) . ?
C78 C81 1.518(6) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C81 1.519(6) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 C81 1.516(5) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 O28 1.447(5) . ?
C110 C123 1.356(11) . ?
C110 C139 1.399(9) . ?
C110 H11D 0.9700 . ?
C110 H11E 0.9700 . ?
C151 C139 1.428(12) . ?
C151 O130 1.576(12) . ?
C151 H15D 0.9700 . ?
C151 H15E 0.9700 . ?
C123 O130 1.663(17) . ?
C123 C139 1.989(12) . ?
C123 H12A 0.9700 . ?
C123 H12B 0.9700 . ?
C5 O4 1.453(12) . ?
C5 C6 1.480(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C200 1.522(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 O4 1.470(9) . ?
C8 C200 1.489(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C200 H20A 0.9700 . ?
C200 H20B 0.9700 . ?
C5' O4 1.464(16) . ?
C5' C6' 1.60(2) . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C6' C201 1.484(17) . ?
C6' H6'1 0.9700 . ?
C6' H6'2 0.9700 . ?
C8' O4 1.479(14) . ?
C8' C201 1.511(17) . ?
C8' H8'1 0.9700 . ?
C8' H8'2 0.9700 . ?
C201 H20C 0.9700 . ?
C201 H20D 0.9700 . ?
O3 C4 1.486(13) . ?
O3 C1 1.504(12) . ?
O3 Mn1 2.159(8) . ?
C1 C202 1.466(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C4 1.499(13) . ?
C3 C202 1.543(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C202 H20E 0.9700 . ?
C202 H20F 0.9700 . ?
O3' C4' 1.432(15) . ?
O3' C1' 1.454(15) . ?
O3' Mn1 2.149(8) . ?
C1' C203 1.551(18) . ?
C1' H1'1 0.9700 . ?
C1' H1'2 0.9700 . ?
C3' C203 1.470(16) . ?
C3' C4' 1.492(17) . ?
C3' H3'1 0.9700 . ?
C3' H3'2 0.9700 . ?
C4' H4'1 0.9700 . ?
C4' H4'2 0.9700 . ?
C203 H20G 0.9700 . ?
C203 H20H 0.9700 . ?
O1 Ge1 1.687(3) . ?
O1 Mn1 1.927(3) . ?
O2 Ge2 1.682(3) . ?
O2 Mn1 1.933(3) . ?
O4 Mn1 2.147(3) . ?
O5 Si1 1.613(3) . ?
O5 Ge1 1.741(3) . ?
O6 Si2 1.609(3) . ?
O6 Ge1 1.740(3) . ?
O7 Si3 1.609(3) . ?
O7 Ge1 1.748(3) . ?
O8 Si1 1.616(3) . ?
O9 Si1 1.616(3) . ?
O10 Si1 1.626(3) . ?
O11 Si2 1.624(3) . ?
O12 Si2 1.610(3) . ?
O13 Si2 1.622(3) . ?
O14 Si3 1.625(3) . ?
O15 Si3 1.617(3) . ?
O16 Si3 1.621(3) . ?
O17 Si4 1.616(3) . ?
O17 Ge2 1.757(3) . ?
O18 Si5 1.605(3) . ?
O18 Ge2 1.740(3) . ?
O19 Si6 1.608(3) . ?
O19 Ge2 1.737(3) . ?
O20 Si4 1.619(3) . ?
O21 Si4 1.612(3) . ?
O22 Si4 1.629(3) . ?
O23 Si5 1.629(3) . ?
O24 Si5 1.616(3) . ?
O25 Si5 1.626(3) . ?
O26 Si6 1.621(3) . ?
O27 Si6 1.618(3) . ?
O28 Si6 1.614(3) . ?
C139 H13D 0.9700 . ?
C139 H13E 0.9700 . ?

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
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O8 C12 C11 110.9(3) . . ?
O8 C12 C9 107.9(3) . . ?
C11 C12 C9 110.7(4) . . ?
O8 C12 C10 105.0(3) . . ?
C11 C12 C10 111.5(3) . . ?
C9 C12 C10 110.5(3) . . ?
C16 C13 H13A 109.5 . . ?
C16 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C16 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O9 C16 C14 108.0(3) . . ?
O9 C16 C13 104.8(4) . . ?
C14 C16 C13 111.0(4) . . ?
O9 C16 C15 111.8(3) . . ?
C14 C16 C15 110.0(4) . . ?
C13 C16 C15 111.1(4) . . ?
C20 C17 H17A 109.5 . . ?
C20 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C20 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O10 C20 C19 108.6(3) . . ?
O10 C20 C18 110.4(3) . . ?
C19 C20 C18 111.6(4) . . ?
O10 C20 C17 105.2(3) . . ?
C19 C20 C17 110.9(3) . . ?
C18 C20 C17 110.0(4) . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O11 C24 C23 105.5(3) . . ?
O11 C24 C21 110.2(3) . . ?
C23 C24 C21 109.9(4) . . ?
O11 C24 C22 111.4(3) . . ?
C23 C24 C22 110.9(4) . . ?
C21 C24 C22 109.1(4) . . ?
C28 C25 H25A 109.5 . . ?
C28 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C28 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 H26A 109.5 . . ?
C28 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C28 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O12 C28 C27 111.1(3) . . ?
O12 C28 C26 107.4(3) . . ?
C27 C28 C26 112.0(4) . . ?
O12 C28 C25 104.6(4) . . ?
C27 C28 C25 110.8(4) . . ?
C26 C28 C25 110.6(4) . . ?
C32 C29 H29A 109.5 . . ?
C32 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C32 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 H30A 109.5 . . ?
C32 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C32 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O13 C32 C29 105.0(3) . . ?
O13 C32 C31 110.6(3) . . ?
C29 C32 C31 110.8(4) . . ?
O13 C32 C30 108.6(3) . . ?
C29 C32 C30 111.3(4) . . ?
C31 C32 C30 110.5(4) . . ?
C36 C33 H33A 109.5 . . ?
C36 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C36 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 C33 108.1(3) . . ?
O14 C36 C34 105.2(3) . . ?
C33 C36 C34 112.1(4) . . ?
O14 C36 C35 111.6(3) . . ?
C33 C36 C35 110.2(4) . . ?
C34 C36 C35 109.4(4) . . ?
C40 C37 H37A 109.5 . . ?
C40 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C40 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 H38A 109.5 . . ?
C40 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C40 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O15 C40 C37 110.3(4) . . ?
O15 C40 C38 105.2(3) . . ?
C37 C40 C38 110.9(4) . . ?
O15 C40 C39 107.3(4) . . ?
C37 C40 C39 112.2(4) . . ?
C38 C40 C39 110.6(4) . . ?
C44 C41 H41A 109.5 . . ?
C44 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C44 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 H42A 109.5 . . ?
C44 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C44 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O16 C44 C42 105.2(4) . . ?
O16 C44 C43 109.7(3) . . ?
C42 C44 C43 111.0(4) . . ?
O16 C44 C41 109.4(3) . . ?
C42 C44 C41 109.9(4) . . ?
C43 C44 C41 111.4(4) . . ?
C48 C45 H45A 109.5 . . ?
C48 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C48 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 H46A 109.5 . . ?
C48 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C48 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O20 C48 C45 108.3(3) . . ?
O20 C48 C47 105.2(3) . . ?
C45 C48 C47 110.5(4) . . ?
O20 C48 C46 111.2(3) . . ?
C45 C48 C46 111.6(4) . . ?
C47 C48 C46 109.8(4) . . ?
C52 C49 H49A 109.5 . . ?
C52 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C52 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C50 H50A 109.5 . . ?
C52 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C52 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O21 C52 C49 109.2(3) . . ?
O21 C52 C50 104.9(3) . . ?
C49 C52 C50 111.1(4) . . ?
O21 C52 C51 109.2(3) . . ?
C49 C52 C51 111.4(4) . . ?
C50 C52 C51 110.9(4) . . ?
C56 C53 H53A 109.5 . . ?
C56 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C56 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 H54A 109.5 . . ?
C56 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C56 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O22 C56 C55 105.0(4) . . ?
O22 C56 C53 111.5(3) . . ?
C55 C56 C53 110.7(4) . . ?
O22 C56 C54 108.5(4) . . ?
C55 C56 C54 110.8(4) . . ?
C53 C56 C54 110.2(4) . . ?
C60 C57 H57A 109.5 . . ?
C60 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C60 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 H58A 109.5 . . ?
C60 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C60 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O23 C60 C57 105.3(4) . . ?
O23 C60 C58 109.8(3) . . ?
C57 C60 C58 110.9(4) . . ?
O23 C60 C59 109.3(3) . . ?
C57 C60 C59 109.7(4) . . ?
C58 C60 C59 111.7(4) . . ?
C65 C61 H61A 109.5 . . ?
C65 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C65 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C65 C62 H62A 109.5 . . ?
C65 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C65 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O24 C65 C61 108.9(3) . . ?
O24 C65 C62 105.0(3) . . ?
C61 C65 C62 110.7(4) . . ?
O24 C65 C64 112.0(3) . . ?
C61 C65 C64 109.9(3) . . ?
C62 C65 C64 110.2(4) . . ?
C69 C66 H66A 109.5 . . ?
C69 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C69 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 H67A 109.5 . . ?
C69 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C69 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O25 C69 C66 111.6(4) . . ?
O25 C69 C68 108.1(3) . . ?
C66 C69 C68 110.9(4) . . ?
O25 C69 C67 105.4(3) . . ?
C66 C69 C67 110.7(4) . . ?
C68 C69 C67 110.0(4) . . ?
C73 C70 H70A 109.5 . . ?
C73 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C73 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C73 C71 H71A 109.5 . . ?
C73 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C73 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O26 C73 C70 106.0(4) . . ?
O26 C73 C71 108.8(3) . . ?
C70 C73 C71 111.2(4) . . ?
O26 C73 C72 110.7(3) . . ?
C70 C73 C72 110.3(4) . . ?
C71 C73 C72 109.8(4) . . ?
C77 C74 H74A 109.5 . . ?
C77 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C77 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C77 C75 H75A 109.5 . . ?
C77 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C77 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O27 C77 C75 105.3(4) . . ?
O27 C77 C76 109.9(3) . . ?
C75 C77 C76 111.3(4) . . ?
O27 C77 C74 109.3(3) . . ?
C75 C77 C74 110.6(4) . . ?
C76 C77 C74 110.4(4) . . ?
C81 C78 H78A 109.5 . . ?
C81 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C81 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C81 C79 H79A 109.5 . . ?
C81 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C81 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O28 C81 C80 105.6(3) . . ?
O28 C81 C78 110.6(3) . . ?
C80 C81 C78 110.3(4) . . ?
O28 C81 C79 108.4(3) . . ?
C80 C81 C79 110.5(4) . . ?
C78 C81 C79 111.3(4) . . ?
C123 C110 C139 92.4(8) . . ?
C123 C110 H11D 113.2 . . ?
C139 C110 H11D 113.2 . . ?
C123 C110 H11E 113.2 . . ?
C139 C110 H11E 113.2 . . ?
H11D C110 H11E 110.6 . . ?
C139 C151 O130 107.5(10) . . ?
C139 C151 H15D 110.2 . . ?
O130 C151 H15D 110.2 . . ?
C139 C151 H15E 110.2 . . ?
O130 C151 H15E 110.2 . . ?
H15D C151 H15E 108.5 . . ?
C110 C123 O130 121.8(8) . . ?
C110 C123 C139 44.7(5) . . ?
O130 C123 C139 82.6(7) . . ?
C110 C123 H12A 106.9 . . ?
O130 C123 H12A 106.9 . . ?
C139 C123 H12A 145.0 . . ?
C110 C123 H12B 106.9 . . ?
O130 C123 H12B 106.9 . . ?
C139 C123 H12B 102.2 . . ?
H12A C123 H12B 106.7 . . ?
O4 C5 C6 105.0(8) . . ?
O4 C5 H5A 110.7 . . ?
C6 C5 H5A 110.7 . . ?
O4 C5 H5B 110.7 . . ?
C6 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C5 C6 C200 105.7(8) . . ?
C5 C6 H6A 110.6 . . ?
C200 C6 H6A 110.6 . . ?
C5 C6 H6B 110.6 . . ?
C200 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
O4 C8 C200 101.4(6) . . ?
O4 C8 H8A 111.5 . . ?
C200 C8 H8A 111.5 . . ?
O4 C8 H8B 111.5 . . ?
C200 C8 H8B 111.5 . . ?
H8A C8 H8B 109.3 . . ?
C8 C200 C6 103.5(7) . . ?
C8 C200 H20A 111.1 . . ?
C6 C200 H20A 111.1 . . ?
C8 C200 H20B 111.1 . . ?
C6 C200 H20B 111.1 . . ?
H20A C200 H20B 109.0 . . ?
O4 C5' C6' 103.3(10) . . ?
O4 C5' H5'1 111.1 . . ?
C6' C5' H5'1 111.1 . . ?
O4 C5' H5'2 111.1 . . ?
C6' C5' H5'2 111.1 . . ?
H5'1 C5' H5'2 109.1 . . ?
C201 C6' C5' 104.6(10) . . ?
C201 C6' H6'1 110.8 . . ?
C5' C6' H6'1 110.8 . . ?
C201 C6' H6'2 110.8 . . ?
C5' C6' H6'2 110.8 . . ?
H6'1 C6' H6'2 108.9 . . ?
O4 C8' C201 101.5(9) . . ?
O4 C8' H8'1 111.5 . . ?
C201 C8' H8'1 111.5 . . ?
O4 C8' H8'2 111.5 . . ?
C201 C8' H8'2 111.5 . . ?
H8'1 C8' H8'2 109.3 . . ?
C6' C201 C8' 103.5(10) . . ?
C6' C201 H20C 111.1 . . ?
C8' C201 H20C 111.1 . . ?
C6' C201 H20D 111.1 . . ?
C8' C201 H20D 111.1 . . ?
H20C C201 H20D 109.0 . . ?
C4 O3 C1 107.6(9) . . ?
C4 O3 Mn1 121.1(6) . . ?
C1 O3 Mn1 118.3(7) . . ?
C202 C1 O3 107.4(9) . . ?
C202 C1 H1A 110.2 . . ?
O3 C1 H1A 110.2 . . ?
C202 C1 H1B 110.2 . . ?
O3 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C4 C3 C202 104.7(8) . . ?
C4 C3 H3A 110.8 . . ?
C202 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C202 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
O3 C4 C3 104.5(8) . . ?
O3 C4 H4A 110.9 . . ?
C3 C4 H4A 110.9 . . ?
O3 C4 H4B 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
C1 C202 C3 101.8(8) . . ?
C1 C202 H20E 111.4 . . ?
C3 C202 H20E 111.4 . . ?
C1 C202 H20F 111.4 . . ?
C3 C202 H20F 111.4 . . ?
H20E C202 H20F 109.3 . . ?
C4' O3' C1' 109.7(10) . . ?
C4' O3' Mn1 123.2(7) . . ?
C1' O3' Mn1 127.0(8) . . ?
O3' C1' C203 103.4(10) . . ?
O3' C1' H1'1 111.1 . . ?
C203 C1' H1'1 111.1 . . ?
O3' C1' H1'2 111.1 . . ?
C203 C1' H1'2 111.1 . . ?
H1'1 C1' H1'2 109.0 . . ?
C203 C3' C4' 102.2(10) . . ?
C203 C3' H3'1 111.3 . . ?
C4' C3' H3'1 111.3 . . ?
C203 C3' H3'2 111.3 . . ?
C4' C3' H3'2 111.3 . . ?
H3'1 C3' H3'2 109.2 . . ?
O3' C4' C3' 105.4(10) . . ?
O3' C4' H4'1 110.7 . . ?
C3' C4' H4'1 110.7 . . ?
O3' C4' H4'2 110.7 . . ?
C3' C4' H4'2 110.7 . . ?
H4'1 C4' H4'2 108.8 . . ?
C3' C203 C1' 105.4(9) . . ?
C3' C203 H20G 110.7 . . ?
C1' C203 H20G 110.7 . . ?
C3' C203 H20H 110.7 . . ?
C1' C203 H20H 110.7 . . ?
H20G C203 H20H 108.8 . . ?
Ge1 O1 Mn1 159.15(18) . . ?
Ge2 O2 Mn1 159.26(18) . . ?
C5 O4 C8 110.2(6) . . ?
C5' O4 C8' 103.5(8) . . ?
C5 O4 Mn1 123.5(5) . . ?
C5' O4 Mn1 118.3(6) . . ?
C8 O4 Mn1 125.4(4) . . ?
C8' O4 Mn1 126.9(5) . . ?
Si1 O5 Ge1 144.57(16) . . ?
Si2 O6 Ge1 155.97(18) . . ?
Si3 O7 Ge1 147.48(18) . . ?
C12 O8 Si1 133.5(2) . . ?
C16 O9 Si1 131.8(3) . . ?
C20 O10 Si1 129.9(2) . . ?
C24 O11 Si2 129.8(3) . . ?
C28 O12 Si2 135.0(3) . . ?
C32 O13 Si2 132.2(3) . . ?
C36 O14 Si3 130.2(2) . . ?
C40 O15 Si3 134.5(2) . . ?
C44 O16 Si3 130.8(3) . . ?
Si4 O17 Ge2 143.22(17) . . ?
Si5 O18 Ge2 154.75(18) . . ?
Si6 O19 Ge2 145.68(18) . . ?
C48 O20 Si4 132.8(3) . . ?
C52 O21 Si4 133.5(2) . . ?
C56 O22 Si4 128.6(3) . . ?
C60 O23 Si5 132.3(3) . . ?
C65 O24 Si5 129.9(2) . . ?
C69 O25 Si5 132.4(3) . . ?
C73 O26 Si6 131.2(3) . . ?
C77 O27 Si6 133.4(3) . . ?
C81 O28 Si6 135.1(2) . . ?
O5 Si1 O8 109.99(15) . . ?
O5 Si1 O9 105.58(14) . . ?
O8 Si1 O9 113.16(14) . . ?
O5 Si1 O10 113.41(14) . . ?
O8 Si1 O10 106.57(14) . . ?
O9 Si1 O10 108.26(14) . . ?
O6 Si2 O12 113.21(16) . . ?
O6 Si2 O13 109.28(15) . . ?
O12 Si2 O13 106.07(15) . . ?
O6 Si2 O11 107.98(14) . . ?
O12 Si2 O11 113.89(14) . . ?
O13 Si2 O11 106.10(15) . . ?
O7 Si3 O15 110.46(15) . . ?
O7 Si3 O16 114.37(15) . . ?
O15 Si3 O16 105.82(14) . . ?
O7 Si3 O14 106.76(14) . . ?
O15 Si3 O14 113.20(15) . . ?
O16 Si3 O14 106.32(15) . . ?
O21 Si4 O17 115.43(16) . . ?
O21 Si4 O20 107.29(15) . . ?
O17 Si4 O20 109.94(14) . . ?
O21 Si4 O22 106.71(15) . . ?
O17 Si4 O22 105.32(15) . . ?
O20 Si4 O22 112.22(15) . . ?
O18 Si5 O24 106.03(15) . . ?
O18 Si5 O25 110.64(15) . . ?
O24 Si5 O25 112.99(15) . . ?
O18 Si5 O23 113.92(15) . . ?
O24 Si5 O23 106.41(15) . . ?
O25 Si5 O23 106.91(15) . . ?
O19 Si6 O28 113.26(14) . . ?
O19 Si6 O27 112.11(15) . . ?
O28 Si6 O27 106.88(15) . . ?
O19 Si6 O26 103.37(15) . . ?
O28 Si6 O26 108.34(15) . . ?
O27 Si6 O26 112.95(14) . . ?
O1 Mn1 O2 143.96(13) . . ?
O1 Mn1 O4 100.47(11) . . ?
O2 Mn1 O4 102.58(11) . . ?
O1 Mn1 O3' 107.2(2) . . ?
O2 Mn1 O3' 100.2(2) . . ?
O4 Mn1 O3' 90.0(3) . . ?
O1 Mn1 O3 105.1(2) . . ?
O2 Mn1 O3 98.1(2) . . ?
O4 Mn1 O3 99.2(3) . . ?
O1 Ge1 O6 112.52(14) . . ?
O1 Ge1 O5 112.90(13) . . ?
O6 Ge1 O5 105.36(12) . . ?
O1 Ge1 O7 112.69(13) . . ?
O6 Ge1 O7 106.69(12) . . ?
O5 Ge1 O7 106.10(12) . . ?
O2 Ge2 O19 114.13(13) . . ?
O2 Ge2 O18 113.53(13) . . ?
O19 Ge2 O18 104.92(13) . . ?
O2 Ge2 O17 111.31(13) . . ?
O19 Ge2 O17 105.35(12) . . ?
O18 Ge2 O17 106.94(13) . . ?
C151 O130 C123 86.7(7) . . ?
C110 C139 C151 121.1(9) . . ?
C110 C139 C123 42.9(5) . . ?
C151 C139 C123 79.4(8) . . ?
C110 C139 H13D 107.1 . . ?
C151 C139 H13D 107.1 . . ?
C123 C139 H13D 114.0 . . ?
C110 C139 H13E 107.1 . . ?
C151 C139 H13E 107.1 . . ?
C123 C139 H13E 134.7 . . ?
H13D C139 H13E 106.8 . . ?

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.080



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2332272'
loop_
_audit_author_name
_audit_author_address
'James Dombrowski'
;University of California Berkeley
United States of America
;
_audit_update_record             
;
2024-02-12 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            jpd20140604
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H81 Cl0 Ge O13 Si3'
_chemical_formula_weight         878.86

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   9.5475(4)
_cell_length_b                   13.4409(6)
_cell_length_c                   20.5234(8)
_cell_angle_alpha                89.814(2)
_cell_angle_beta                 82.779(2)
_cell_angle_gamma                77.669(2)
_cell_volume                     2551.78(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6235
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.45

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             950
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.721
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            19241
_diffrn_reflns_av_unetI/netI     0.1030
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.551
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9408
_reflns_number_gt                6088
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0649P)²+3.7546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9408
_refine_ls_number_parameters     525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1693
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_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
C1 C 0.7133(7) 0.9785(4) 0.3756(3) 0.0411(14) Uani 1 1 d . . . . .
C2 C 0.5592(6) 0.9664(4) 0.3851(3) 0.0501(17) Uani 1 1 d . . . . .
H2A H 0.5467 0.9164 0.3529 0.075 Uiso 1 1 calc R U . . .
H2B H 0.4947 1.0321 0.3791 0.075 Uiso 1 1 calc R U . . .
H2C H 0.5358 0.9428 0.4296 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7588(7) 1.0069(4) 0.3056(3) 0.0440(15) Uani 1 1 d . . . . .
H3A H 0.8596 1.0141 0.3011 0.066 Uiso 1 1 calc R U . . .
H3B H 0.6967 1.0716 0.2955 0.066 Uiso 1 1 calc R U . . .
H3C H 0.7495 0.9534 0.2751 0.066 Uiso 1 1 calc R U . . .
C4 C 0.7364(9) 1.0559(4) 0.4250(3) 0.065(2) Uani 1 1 d . . . . .
H4A H 0.7076 1.0352 0.4697 0.098 Uiso 1 1 calc R U . . .
H4B H 0.6777 1.1230 0.4172 0.098 Uiso 1 1 calc R U . . .
H4C H 0.8387 1.0592 0.4200 0.098 Uiso 1 1 calc R U . . .
C5 C 0.6776(6) 0.6947(4) 0.4851(2) 0.0326(13) Uani 1 1 d . . . . .
C6 C 0.7061(8) 0.7785(4) 0.5276(3) 0.0528(17) Uani 1 1 d . . . . .
H6A H 0.8069 0.7844 0.5170 0.079 Uiso 1 1 calc R U . . .
H6B H 0.6879 0.7619 0.5740 0.079 Uiso 1 1 calc R U . . .
H6C H 0.6418 0.8432 0.5193 0.079 Uiso 1 1 calc R U . . .
C7 C 0.7817(8) 0.5944(4) 0.4941(3) 0.0617(19) Uani 1 1 d . . . . .
H7A H 0.7672 0.5427 0.4636 0.092 Uiso 1 1 calc R U . . .
H7B H 0.7637 0.5723 0.5394 0.092 Uiso 1 1 calc R U . . .
H7C H 0.8814 0.6036 0.4852 0.092 Uiso 1 1 calc R U . . .
C8 C 0.5236(8) 0.6840(6) 0.4997(3) 0.069(2) Uani 1 1 d . . . . .
H8A H 0.4588 0.7481 0.4906 0.104 Uiso 1 1 calc R U . . .
H8B H 0.5034 0.6678 0.5461 0.104 Uiso 1 1 calc R U . . .
H8C H 0.5080 0.6291 0.4720 0.104 Uiso 1 1 calc R U . . .
C9 C 1.1202(6) 0.7121(4) 0.3630(3) 0.0340(13) Uani 1 1 d . . . . .
C10 C 1.1513(7) 0.8054(4) 0.3951(3) 0.0526(17) Uani 1 1 d . . . . .
H10A H 1.0861 0.8667 0.3820 0.079 Uiso 1 1 calc R U . . .
H10B H 1.2517 0.8098 0.3810 0.079 Uiso 1 1 calc R U . . .
H10C H 1.1362 0.7999 0.4430 0.079 Uiso 1 1 calc R U . . .
C11 C 1.2151(6) 0.6166(4) 0.3871(3) 0.0540(17) Uani 1 1 d . . . . .
H11A H 1.1963 0.6147 0.4351 0.081 Uiso 1 1 calc R U . . .
H11B H 1.3170 0.6176 0.3740 0.081 Uiso 1 1 calc R U . . .
H11C H 1.1929 0.5561 0.3678 0.081 Uiso 1 1 calc R U . . .
C12 C 1.1406(7) 0.7171(5) 0.2897(3) 0.0594(19) Uani 1 1 d . . . . .
H12A H 1.1170 0.6569 0.2707 0.089 Uiso 1 1 calc R U . . .
H12B H 1.2414 0.7191 0.2744 0.089 Uiso 1 1 calc R U . . .
H12C H 1.0768 0.7787 0.2761 0.089 Uiso 1 1 calc R U . . .
C13 C 0.9273(6) 0.3408(4) 0.3379(3) 0.0359(13) Uani 1 1 d . . . . .
C14 C 0.8402(18) 0.3335(10) 0.4012(6) 0.266(12) Uani 1 1 d . . . . .
H14A H 0.7392 0.3665 0.3986 0.400 Uiso 1 1 calc R U . . .
H14B H 0.8767 0.3676 0.4356 0.400 Uiso 1 1 calc R U . . .
H14C H 0.8467 0.2617 0.4118 0.400 Uiso 1 1 calc R U . . .
C15 C 1.0222(7) 0.4150(5) 0.3445(3) 0.0597(19) Uani 1 1 d . . . . .
H15A H 1.0832 0.4179 0.3027 0.089 Uiso 1 1 calc R U . . .
H15B H 1.0834 0.3929 0.3790 0.089 Uiso 1 1 calc R U . . .
H15C H 0.9618 0.4827 0.3562 0.089 Uiso 1 1 calc R U . . .
C16 C 1.0046(9) 0.2363(5) 0.3181(5) 0.103(3) Uani 1 1 d . . . . .
H16A H 0.9346 0.1950 0.3109 0.155 Uiso 1 1 calc R U . . .
H16B H 1.0610 0.2065 0.3528 0.155 Uiso 1 1 calc R U . . .
H16C H 1.0697 0.2378 0.2773 0.155 Uiso 1 1 calc R U . . .
C17 C 0.5471(6) 0.3665(4) 0.2228(3) 0.0395(14) Uani 1 1 d . . . . .
C18 C 0.4683(12) 0.3527(7) 0.2883(4) 0.126(4) Uani 1 1 d . . . . .
H18A H 0.5377 0.3334 0.3199 0.190 Uiso 1 1 calc R U . . .
H18B H 0.4143 0.2989 0.2850 0.190 Uiso 1 1 calc R U . . .
H18C H 0.4010 0.4166 0.3031 0.190 Uiso 1 1 calc R U . . .
C19 C 0.6454(7) 0.2652(4) 0.1976(3) 0.0566(18) Uani 1 1 d . . . . .
H19A H 0.6973 0.2746 0.1545 0.085 Uiso 1 1 calc R U . . .
H19B H 0.5867 0.2145 0.1936 0.085 Uiso 1 1 calc R U . . .
H19C H 0.7151 0.2416 0.2285 0.085 Uiso 1 1 calc R U . . .
C20 C 0.4494(11) 0.4054(6) 0.1730(5) 0.122(4) Uani 1 1 d . . . . .
H20A H 0.3870 0.4709 0.1884 0.184 Uiso 1 1 calc R U . . .
H20B H 0.3895 0.3564 0.1664 0.184 Uiso 1 1 calc R U . . .
H20C H 0.5073 0.4146 0.1314 0.184 Uiso 1 1 calc R U . . .
C21 C 0.9839(7) 0.4046(5) 0.1188(3) 0.0531(17) Uani 1 1 d . . . . .
C22 C 0.9022(18) 0.4265(13) 0.0656(8) 0.269(12) Uani 1 1 d . . . . .
H22A H 0.8555 0.3699 0.0584 0.404 Uiso 1 1 calc R U . A 4
H22B H 0.9663 0.4356 0.0259 0.404 Uiso 1 1 calc R U . A 4
H22C H 0.8281 0.4891 0.0757 0.404 Uiso 1 1 calc R U . A 4
C23 C 1.0679(7) 0.4860(5) 0.1281(3) 0.0626(19) Uani 1 1 d . . . . .
H23A H 1.0009 0.5524 0.1353 0.094 Uiso 1 1 calc R U . . .
H23B H 1.1368 0.4881 0.0887 0.094 Uiso 1 1 calc R U . . .
H23C H 1.1205 0.4703 0.1662 0.094 Uiso 1 1 calc R U . . .
C24 C 1.0826(13) 0.3032(7) 0.1112(6) 0.144(5) Uani 1 1 d . . . . .
H24A H 1.1475 0.2953 0.1451 0.217 Uiso 1 1 calc R U . . .
H24B H 1.1398 0.2968 0.0677 0.217 Uiso 1 1 calc R U . . .
H24C H 1.0260 0.2501 0.1156 0.217 Uiso 1 1 calc R U . . .
C25 C 0.4644(7) 0.7178(5) 0.0615(3) 0.0458(15) Uani 1 1 d . . . . .
C26 C 0.5795(10) 0.6203(5) 0.0442(4) 0.093(3) Uani 1 1 d . . . . .
H26A H 0.6464 0.6319 0.0060 0.139 Uiso 1 1 calc R U . . .
H26B H 0.5328 0.5651 0.0338 0.139 Uiso 1 1 calc R U . . .
H26C H 0.6331 0.6014 0.0817 0.139 Uiso 1 1 calc R U . . .
C27 C 0.3910(10) 0.7611(7) 0.0037(4) 0.101(3) Uani 1 1 d . . . . .
H27A H 0.3217 0.8247 0.0173 0.151 Uiso 1 1 calc R U . . .
H27B H 0.3400 0.7120 -0.0124 0.151 Uiso 1 1 calc R U . . .
H27C H 0.4636 0.7747 -0.0314 0.151 Uiso 1 1 calc R U . . .
C28 C 0.3535(8) 0.6958(5) 0.1158(3) 0.065(2) Uani 1 1 d . . . . .
H28A H 0.4014 0.6708 0.1540 0.098 Uiso 1 1 calc R U . . .
H28B H 0.3062 0.6440 0.1004 0.098 Uiso 1 1 calc R U . . .
H28C H 0.2809 0.7584 0.1282 0.098 Uiso 1 1 calc R U . . .
C29 C 0.8203(6) 0.8917(5) 0.0974(3) 0.0397(14) Uani 1 1 d . . . . .
C30 C 0.7873(8) 0.9104(6) 0.0275(3) 0.066(2) Uani 1 1 d . . . . .
H30A H 0.7483 0.8542 0.0121 0.099 Uiso 1 1 calc R U . . .
H30B H 0.8762 0.9146 -0.0009 0.099 Uiso 1 1 calc R U . . .
H30C H 0.7160 0.9745 0.0262 0.099 Uiso 1 1 calc R U . . .
C31 C 0.8841(8) 0.9774(6) 0.1204(3) 0.085(3) Uani 1 1 d . . . . .
H31A H 0.8113 1.0413 0.1228 0.128 Uiso 1 1 calc R U . . .
H31B H 0.9681 0.9839 0.0892 0.128 Uiso 1 1 calc R U . . .
H31C H 0.9142 0.9622 0.1639 0.128 Uiso 1 1 calc R U . . .
C32 C 0.9182(8) 0.7884(6) 0.1027(4) 0.095(3) Uani 1 1 d . . . . .
H32A H 0.9423 0.7797 0.1477 0.142 Uiso 1 1 calc R U . . .
H32B H 1.0071 0.7834 0.0722 0.142 Uiso 1 1 calc R U . . .
H32C H 0.8687 0.7351 0.0917 0.142 Uiso 1 1 calc R U . . .
C33 C 0.3439(6) 0.9855(4) 0.1941(3) 0.0340(13) Uani 1 1 d . . . . .
C34 C 0.2003(7) 0.9809(5) 0.2330(4) 0.075(2) Uani 1 1 d . . . . .
H34A H 0.1633 0.9253 0.2156 0.112 Uiso 1 1 calc R U . . .
H34B H 0.1314 1.0456 0.2295 0.112 Uiso 1 1 calc R U . . .
H34C H 0.2132 0.9690 0.2792 0.112 Uiso 1 1 calc R U . . .
C35 C 0.3241(10) 1.0073(6) 0.1236(4) 0.096(3) Uani 1 1 d . . . . .
H35A H 0.4147 1.0186 0.0997 0.144 Uiso 1 1 calc R U . . .
H35B H 0.2476 1.0684 0.1215 0.144 Uiso 1 1 calc R U . . .
H35C H 0.2971 0.9492 0.1035 0.144 Uiso 1 1 calc R U . . .
C36 C 0.4079(8) 1.0620(5) 0.2251(4) 0.084(3) Uani 1 1 d . . . . .
H36A H 0.4108 1.0475 0.2718 0.126 Uiso 1 1 calc R U . . .
H36B H 0.3488 1.1303 0.2206 0.126 Uiso 1 1 calc R U . . .
H36C H 0.5063 1.0588 0.2034 0.126 Uiso 1 1 calc R U . . .
O1 O 0.5324(4) 0.6739(3) 0.31832(18) 0.0471(10) Uani 1 1 d . . . . .
O2 O 0.7838(4) 0.7556(2) 0.29716(15) 0.0263(8) Uani 1 1 d . . . . .
O3 O 0.7996(4) 0.5588(2) 0.24999(17) 0.0338(9) Uani 1 1 d . . . . .
O4 O 0.6384(4) 0.7214(2) 0.19011(15) 0.0304(8) Uani 1 1 d . . . . .
O5 O 0.8120(4) 0.8847(2) 0.38949(16) 0.0332(9) Uani 1 1 d . . . . .
O6 O 0.6963(4) 0.7193(2) 0.41632(15) 0.0295(8) Uani 1 1 d . . . . .
O7 O 0.9731(4) 0.7028(2) 0.38564(17) 0.0328(8) Uani 1 1 d . . . . .
O9 O 0.6287(4) 0.4424(3) 0.2292(2) 0.0551(12) Uani 1 1 d . . . . .
O11 O 0.5383(4) 0.7921(2) 0.08221(16) 0.0342(9) Uani 1 1 d . . . . .
O12 O 0.6872(4) 0.8985(2) 0.14035(16) 0.0309(8) Uani 1 1 d . . . . .
O13 O 0.4355(4) 0.8861(2) 0.20015(16) 0.0303(8) Uani 1 1 d . . . . .
Si1 Si 0.81798(15) 0.76672(9) 0.37201(6) 0.0231(3) Uani 1 1 d . . . . .
Si2 Si 0.79118(15) 0.44245(10) 0.23627(7) 0.0283(3) Uani 1 1 d . . . . .
Si3 Si 0.57439(15) 0.82451(10) 0.15258(6) 0.0255(3) Uani 1 1 d . . . . .
O8 O 0.8932(11) 0.3631(6) 0.2682(5) 0.030(3) Uani 0.419(13) 1 d . . P B 2
O14 O 0.8082(7) 0.3811(4) 0.3085(3) 0.024(2) Uani 0.581(13) 1 d . . P B 3
O10 O 0.8394(10) 0.4231(6) 0.1531(4) 0.028(3) Uani 0.409(11) 1 d . . P B 4
O15 O 0.9254(7) 0.3852(5) 0.1886(3) 0.036(2) Uani 0.591(11) 1 d . . P B 5
Ge1 Ge 0.68713(6) 0.67689(4) 0.26382(2) 0.02359(16) Uani 1 1 d . . . . .


_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
C1 O5 1.454(6) . ?
C1 C2 1.503(8) . ?
C1 C3 1.520(7) . ?
C1 C4 1.523(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O6 1.446(5) . ?
C5 C8 1.501(8) . ?
C5 C6 1.516(7) . ?
C5 C7 1.521(8) . ?
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 O7 1.453(6) . ?
C9 C12 1.496(8) . ?
C9 C10 1.519(7) . ?
C9 C11 1.524(7) . ?
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 O14 1.362(7) . ?
C13 C14 1.468(9) . ?
C13 C16 1.473(8) . ?
C13 C15 1.500(7) . ?
C13 O8 1.521(10) . ?
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 O9 1.425(6) . ?
C17 C18 1.486(9) . ?
C17 C20 1.489(9) . ?
C17 C19 1.530(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.416(12) . ?
C21 O10 1.438(10) . ?
C21 C24 1.479(11) . ?
C21 O15 1.513(8) . ?
C21 C23 1.515(8) . ?
C22 O10 1.824(19) . ?
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 O11 1.434(6) . ?
C25 C27 1.505(9) . ?
C25 C28 1.513(8) . ?
C25 C26 1.530(10) . ?
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 O12 1.439(6) . ?
C29 C32 1.512(9) . ?
C29 C31 1.514(8) . ?
C29 C30 1.515(8) . ?
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 O13 1.447(6) . ?
C33 C36 1.485(8) . ?
C33 C35 1.503(8) . ?
C33 C34 1.511(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O1 Ge1 1.745(3) . ?
O2 Si1 1.624(3) . ?
O2 Ge1 1.738(3) . ?
O3 Si2 1.611(3) . ?
O3 Ge1 1.717(3) . ?
O4 Si3 1.624(3) . ?
O4 Ge1 1.707(3) . ?
O5 Si1 1.615(3) . ?
O6 Si1 1.621(3) . ?
O7 Si1 1.603(4) . ?
O9 Si2 1.576(4) . ?
O11 Si3 1.608(3) . ?
O12 Si3 1.612(3) . ?
O13 Si3 1.614(4) . ?
Si2 O8 1.492(8) . ?
Si2 O15 1.568(6) . ?
Si2 O14 1.703(6) . ?
Si2 O10 1.717(8) . ?

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
O5 C1 C2 111.3(4) . . ?
O5 C1 C3 107.7(4) . . ?
C2 C1 C3 111.5(5) . . ?
O5 C1 C4 104.1(5) . . ?
C2 C1 C4 110.8(5) . . ?
C3 C1 C4 111.2(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O6 C5 C8 105.3(4) . . ?
O6 C5 C6 110.9(4) . . ?
C8 C5 C6 110.9(5) . . ?
O6 C5 C7 108.0(4) . . ?
C8 C5 C7 111.0(5) . . ?
C6 C5 C7 110.6(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O7 C9 C12 109.6(4) . . ?
O7 C9 C10 109.8(4) . . ?
C12 C9 C10 111.6(5) . . ?
O7 C9 C11 104.6(4) . . ?
C12 C9 C11 111.8(5) . . ?
C10 C9 C11 109.2(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O14 C13 C14 92.4(9) . . ?
O14 C13 C16 117.4(6) . . ?
C14 C13 C16 106.5(7) . . ?
O14 C13 C15 113.1(5) . . ?
C14 C13 C15 109.4(6) . . ?
C16 C13 C15 115.1(6) . . ?
C14 C13 O8 134.6(10) . . ?
C16 C13 O8 91.2(6) . . ?
C15 C13 O8 99.5(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O9 C17 C18 108.4(5) . . ?
O9 C17 C20 105.4(5) . . ?
C18 C17 C20 113.3(8) . . ?
O9 C17 C19 111.1(5) . . ?
C18 C17 C19 109.7(6) . . ?
C20 C17 C19 108.9(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 O10 79.4(9) . . ?
C22 C21 C24 112.1(10) . . ?
O10 C21 C24 124.1(7) . . ?
C22 C21 O15 126.0(9) . . ?
C24 C21 O15 92.9(6) . . ?
C22 C21 C23 111.2(7) . . ?
O10 C21 C23 115.6(6) . . ?
C24 C21 C23 110.2(7) . . ?
O15 C21 C23 102.6(5) . . ?
C21 C22 O10 50.8(6) . . ?
C21 C22 H22A 109.5 . . ?
O10 C22 H22A 88.6 . . ?
C21 C22 H22B 109.5 . . ?
O10 C22 H22B 158.0 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
O10 C22 H22C 74.2 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 C25 C27 106.8(5) . . ?
O11 C25 C28 111.4(4) . . ?
C27 C25 C28 109.9(6) . . ?
O11 C25 C26 106.5(5) . . ?
C27 C25 C26 113.2(6) . . ?
C28 C25 C26 108.9(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O12 C29 C32 109.9(4) . . ?
O12 C29 C31 104.9(5) . . ?
C32 C29 C31 112.2(6) . . ?
O12 C29 C30 109.3(5) . . ?
C32 C29 C30 111.0(6) . . ?
C31 C29 C30 109.3(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O13 C33 C36 108.1(5) . . ?
O13 C33 C35 111.1(4) . . ?
C36 C33 C35 112.9(6) . . ?
O13 C33 C34 105.2(4) . . ?
C36 C33 C34 109.4(5) . . ?
C35 C33 C34 109.7(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 O2 Ge1 130.29(19) . . ?
Si2 O3 Ge1 139.8(2) . . ?
Si3 O4 Ge1 143.0(2) . . ?
C1 O5 Si1 132.2(3) . . ?
C5 O6 Si1 132.3(3) . . ?
C9 O7 Si1 133.0(3) . . ?
C17 O9 Si2 135.7(4) . . ?
C25 O11 Si3 133.4(3) . . ?
C29 O12 Si3 133.2(3) . . ?
C33 O13 Si3 130.8(3) . . ?
O7 Si1 O5 107.29(19) . . ?
O7 Si1 O6 107.51(18) . . ?
O5 Si1 O6 113.84(18) . . ?
O7 Si1 O2 114.17(18) . . ?
O5 Si1 O2 109.82(17) . . ?
O6 Si1 O2 104.34(17) . . ?
O8 Si2 O9 126.4(4) . . ?
O15 Si2 O9 125.2(3) . . ?
O8 Si2 O3 116.0(3) . . ?
O15 Si2 O3 111.6(3) . . ?
O9 Si2 O3 107.0(2) . . ?
O9 Si2 O14 100.4(3) . . ?
O3 Si2 O14 106.8(2) . . ?
O9 Si2 O10 91.2(4) . . ?
O3 Si2 O10 104.9(3) . . ?
O11 Si3 O12 108.06(18) . . ?
O11 Si3 O13 114.04(19) . . ?
O12 Si3 O13 107.09(18) . . ?
O11 Si3 O4 108.11(17) . . ?
O12 Si3 O4 112.80(19) . . ?
O13 Si3 O4 106.85(18) . . ?
Si2 O8 C13 136.0(7) . . ?
C13 O14 Si2 131.1(5) . . ?
C21 O10 Si2 126.4(7) . . ?
C21 O10 C22 49.7(6) . . ?
Si2 O10 C22 168.6(6) . . ?
C21 O15 Si2 132.4(6) . . ?
O4 Ge1 O3 107.96(16) . . ?
O4 Ge1 O2 110.50(15) . . ?
O3 Ge1 O2 107.52(16) . . ?
O4 Ge1 O1 109.51(18) . . ?
O3 Ge1 O1 112.55(18) . . ?
O2 Ge1 O1 108.79(16) . . ?

_refine_diff_density_max         1.304
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.090

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2332274'
loop_
_audit_author_name
_audit_author_address
'James Dombrowski'
;University of California Berkeley
United States of America
;
_audit_update_record             
;
2024-02-12 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            jpd4090
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H178 Cr Ge2 O28 Si6'
_chemical_formula_weight         1953.93

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'
Cr Cr 0.3209 0.6236 '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                   13.4662(10)
_cell_length_b                   13.4791(10)
_cell_length_c                   17.9091(13)
_cell_angle_alpha                69.755(2)
_cell_angle_beta                 74.533(2)
_cell_angle_gamma                61.2650(10)
_cell_volume                     2654.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.39

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1054
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.796
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            23806
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.221
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9747
_reflns_number_gt                8070
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0541P)²+4.7445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9747
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
C1 C 1.2537(3) 0.9539(4) -0.0031(2) 0.0345(9) Uani 1 1 d . . . . .
H1A H 1.2490 1.0331 -0.0316 0.041 Uiso 1 1 calc R U . . .
H1B H 1.2760 0.9087 -0.0428 0.041 Uiso 1 1 calc R U . . .
C2 C 1.3378(3) 0.8920(4) 0.0581(2) 0.0415(10) Uani 1 1 d . . . . .
H2A H 1.4042 0.9110 0.0384 0.050 Uiso 1 1 calc R U . . .
H2B H 1.3649 0.8060 0.0719 0.050 Uiso 1 1 calc R U . . .
C3 C 1.2658(3) 0.9416(4) 0.1299(2) 0.0368(9) Uani 1 1 d . . . . .
H3A H 1.2985 0.8899 0.1804 0.044 Uiso 1 1 calc R U . . .
H3B H 1.2586 1.0210 0.1224 0.044 Uiso 1 1 calc R U . . .
C4 C 1.1523(4) 0.9446(4) 0.1294(2) 0.0380(9) Uani 1 1 d . . . . .
H4A H 1.1487 0.8705 0.1632 0.046 Uiso 1 1 calc R U . . .
H4B H 1.0888 1.0104 0.1499 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4709(3) 1.0689(3) 0.2324(2) 0.0234(7) Uani 1 1 d . . . . .
C6 C 0.3427(3) 1.1328(4) 0.2314(2) 0.0376(10) Uani 1 1 d . . . . .
H6A H 0.3071 1.1677 0.2771 0.056 Uiso 1 1 calc R U . . .
H6B H 0.3130 1.0775 0.2350 0.056 Uiso 1 1 calc R U . . .
H6C H 0.3252 1.1947 0.1814 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5274(3) 1.0125(4) 0.1626(2) 0.0319(8) Uani 1 1 d . . . . .
H7A H 0.5111 1.0732 0.1120 0.048 Uiso 1 1 calc R U . . .
H7B H 0.4974 0.9571 0.1666 0.048 Uiso 1 1 calc R U . . .
H7C H 0.6101 0.9707 0.1642 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4999(3) 0.9787(3) 0.3122(2) 0.0328(9) Uani 1 1 d . . . . .
H8A H 0.5828 0.9396 0.3125 0.049 Uiso 1 1 calc R U . . .
H8B H 0.4718 0.9205 0.3197 0.049 Uiso 1 1 calc R U . . .
H8C H 0.4637 1.0177 0.3558 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6178(4) 1.3517(3) 0.1211(2) 0.0350(9) Uani 1 1 d . . . . .
C13 C 0.5352(3) 1.2223(3) 0.38825(19) 0.0230(7) Uani 1 1 d . . . . .
C14 C 0.4143(3) 1.2881(3) 0.3645(2) 0.0342(9) Uani 1 1 d . . . . .
H14A H 0.4156 1.3354 0.3089 0.051 Uiso 1 1 calc R U . . .
H14B H 0.3646 1.3395 0.3999 0.051 Uiso 1 1 calc R U . . .
H14C H 0.3851 1.2318 0.3695 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5845(3) 1.3078(3) 0.3767(2) 0.0305(8) Uani 1 1 d . . . . .
H15A H 0.6620 1.2644 0.3918 0.046 Uiso 1 1 calc R U . . .
H15B H 0.5366 1.3619 0.4105 0.046 Uiso 1 1 calc R U . . .
H15C H 0.5865 1.3521 0.3203 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5347(4) 1.1502(3) 0.4749(2) 0.0370(9) Uani 1 1 d . . . . .
H16A H 0.5060 1.0930 0.4810 0.056 Uiso 1 1 calc R U . . .
H16B H 0.4852 1.2020 0.5100 0.056 Uiso 1 1 calc R U . . .
H16C H 0.6125 1.1090 0.4895 0.056 Uiso 1 1 calc R U . . .
C17 C 0.9735(3) 1.1027(3) 0.3191(2) 0.0222(7) Uani 1 1 d . . . . .
C18 C 0.8750(3) 1.1555(3) 0.2708(2) 0.0289(8) Uani 1 1 d . . . . .
H18A H 0.9044 1.1415 0.2173 0.043 Uiso 1 1 calc R U . . .
H18B H 0.8345 1.2400 0.2658 0.043 Uiso 1 1 calc R U . . .
H18C H 0.8226 1.1192 0.2980 0.043 Uiso 1 1 calc R U . . .
C19 C 1.0525(3) 1.1627(4) 0.2783(2) 0.0339(9) Uani 1 1 d . . . . .
H19A H 1.1191 1.1249 0.3074 0.051 Uiso 1 1 calc R U . . .
H19B H 1.0116 1.2455 0.2784 0.051 Uiso 1 1 calc R U . . .
H19C H 1.0777 1.1561 0.2229 0.051 Uiso 1 1 calc R U . . .
C20 C 0.9317(3) 1.1128(4) 0.4048(2) 0.0327(9) Uani 1 1 d . . . . .
H20A H 0.8797 1.0755 0.4295 0.049 Uiso 1 1 calc R U . . .
H20B H 0.8915 1.1957 0.4050 0.049 Uiso 1 1 calc R U . . .
H20C H 0.9971 1.0739 0.4353 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8817(3) 0.7908(3) 0.4703(2) 0.0262(8) Uani 1 1 d . . . . .
C22 C 0.9381(4) 0.6648(4) 0.4681(3) 0.0525(12) Uani 1 1 d . . . . .
H22A H 0.9486 0.6603 0.4129 0.079 Uiso 1 1 calc R U . . .
H22B H 0.8900 0.6259 0.5022 0.079 Uiso 1 1 calc R U . . .
H22C H 1.0126 0.6258 0.4879 0.079 Uiso 1 1 calc R U . . .
C23 C 0.8621(5) 0.8010(5) 0.5558(2) 0.0592(14) Uani 1 1 d . . . . .
H23A H 0.9356 0.7636 0.5766 0.089 Uiso 1 1 calc R U . . .
H23B H 0.8140 0.7621 0.5897 0.089 Uiso 1 1 calc R U . . .
H23C H 0.8241 0.8839 0.5559 0.089 Uiso 1 1 calc R U . . .
C24 C 0.7714(3) 0.8560(3) 0.4335(2) 0.0364(9) Uani 1 1 d . . . . .
H24A H 0.7454 0.9404 0.4237 0.055 Uiso 1 1 calc R U . . .
H24B H 0.7134 0.8328 0.4703 0.055 Uiso 1 1 calc R U . . .
H24C H 0.7837 0.8371 0.3827 0.055 Uiso 1 1 calc R U . . .
C25 C 1.2459(3) 0.7070(3) 0.3634(2) 0.0325(9) Uani 1 1 d . . . . .
C26 C 1.3388(3) 0.6377(4) 0.3069(3) 0.0433(10) Uani 1 1 d . . . . .
H26A H 1.3166 0.5837 0.2980 0.065 Uiso 1 1 calc R U . . .
H26B H 1.4105 0.5931 0.3307 0.065 Uiso 1 1 calc R U . . .
H26C H 1.3492 0.6917 0.2556 0.065 Uiso 1 1 calc R U . . .
C27 C 1.2311(4) 0.6203(4) 0.4428(3) 0.0542(13) Uani 1 1 d . . . . .
H27A H 1.1691 0.6631 0.4791 0.081 Uiso 1 1 calc R U . . .
H27B H 1.3022 0.5779 0.4674 0.081 Uiso 1 1 calc R U . . .
H27C H 1.2126 0.5645 0.4327 0.081 Uiso 1 1 calc R U . . .
C28 C 1.2728(4) 0.7944(4) 0.3766(3) 0.0455(11) Uani 1 1 d . . . . .
H28A H 1.2787 0.8506 0.3253 0.068 Uiso 1 1 calc R U . . .
H28B H 1.3454 0.7540 0.3990 0.068 Uiso 1 1 calc R U . . .
H28C H 1.2119 0.8359 0.4140 0.068 Uiso 1 1 calc R U . . .
C29 C 1.1021(3) 0.5617(4) 0.1926(3) 0.0418(10) Uani 1 1 d . . . . .
C33 C 0.7380(4) 0.5998(3) 0.3001(2) 0.0350(9) Uani 1 1 d . . . . .
C34 C 0.7717(6) 0.4717(4) 0.3179(3) 0.0764(18) Uani 1 1 d . . . . .
H34A H 0.7741 0.4526 0.2692 0.115 Uiso 1 1 calc R U . . .
H34B H 0.7158 0.4511 0.3598 0.115 Uiso 1 1 calc R U . . .
H34C H 0.8472 0.4273 0.3365 0.115 Uiso 1 1 calc R U . . .
C35 C 0.7377(5) 0.6339(5) 0.3705(3) 0.0632(14) Uani 1 1 d . . . . .
H35A H 0.7395 0.7105 0.3527 0.095 Uiso 1 1 calc R U . . .
H35B H 0.8051 0.5754 0.3976 0.095 Uiso 1 1 calc R U . . .
H35C H 0.6685 0.6383 0.4078 0.095 Uiso 1 1 calc R U . . .
C37 C 0.8231(3) 0.6982(4) 0.0386(2) 0.0353(9) Uani 1 1 d . . . . .
C38 C 0.8582(4) 0.5674(4) 0.0691(3) 0.0460(11) Uani 1 1 d . . . . .
H38A H 0.9340 0.5283 0.0869 0.069 Uiso 1 1 calc R U . . .
H38B H 0.8605 0.5371 0.0259 0.069 Uiso 1 1 calc R U . . .
H38C H 0.8029 0.5523 0.1142 0.069 Uiso 1 1 calc R U . . .
C39 C 0.9095(5) 0.7248(5) -0.0280(3) 0.0627(14) Uani 1 1 d . . . . .
H39A H 0.8868 0.8093 -0.0448 0.094 Uiso 1 1 calc R U . . .
H39B H 0.9132 0.6983 -0.0737 0.094 Uiso 1 1 calc R U . . .
H39C H 0.9846 0.6839 -0.0090 0.094 Uiso 1 1 calc R U . . .
C40 C 0.7051(4) 0.7600(5) 0.0124(3) 0.0643(15) Uani 1 1 d . . . . .
H40A H 0.6512 0.7406 0.0569 0.096 Uiso 1 1 calc R U . . .
H40B H 0.7069 0.7344 -0.0332 0.096 Uiso 1 1 calc R U . . .
H40C H 0.6808 0.8448 -0.0036 0.096 Uiso 1 1 calc R U . . .
O1 O 1.1453(2) 0.9606(2) 0.04472(13) 0.0307(6) Uani 1 1 d . . . . .
O2 O 0.9205(2) 0.9868(2) 0.10804(14) 0.0370(7) Uani 1 1 d . . . . .
O3 O 0.73010(17) 1.03852(19) 0.22685(13) 0.0210(5) Uani 1 1 d . . . . .
O4 O 0.94752(19) 0.8786(2) 0.27426(14) 0.0258(5) Uani 1 1 d . . . . .
O6 O 0.50794(18) 1.15829(19) 0.22109(13) 0.0208(5) Uani 1 1 d . . . . .
O7 O 0.62544(19) 1.27486(19) 0.20005(13) 0.0222(5) Uani 1 1 d . . . . .
O8 O 0.60815(18) 1.13906(18) 0.34088(12) 0.0180(5) Uani 1 1 d . . . . .
O11 O 1.14318(19) 0.7625(2) 0.32505(14) 0.0295(6) Uani 1 1 d . . . . .
Si1 Si 0.61898(7) 1.15126(7) 0.24589(5) 0.01578(19) Uani 1 1 d . . . . .
Si2 Si 1.01825(7) 0.86898(8) 0.33727(5) 0.0181(2) Uani 1 1 d . . . . .
Si3 Si 0.86773(8) 0.70409(8) 0.18079(6) 0.0229(2) Uani 1 1 d . . . . .
Cr1 Cr 1.0000 1.0000 0.0000 0.02288(18) Uani 1 2 d S . P . .
Ge1 Ge 0.86254(3) 0.93386(3) 0.19844(2) 0.01602(10) Uani 1 1 d . . . . .
C10 C 0.5478(7) 1.3438(5) 0.0726(3) 0.0418(17) Uani 0.755(7) 1 d . . P A 1
H10A H 0.5748 1.2617 0.0734 0.063 Uiso 0.755(7) 1 calc R U P A 1
H10B H 0.5556 1.3896 0.0171 0.063 Uiso 0.755(7) 1 calc R U P A 1
H10C H 0.4675 1.3748 0.0955 0.063 Uiso 0.755(7) 1 calc R U P A 1
C11 C 0.7475(5) 1.3064(6) 0.0795(3) 0.056(2) Uani 0.755(7) 1 d . . P A 1
H11A H 0.7940 1.3148 0.1086 0.084 Uiso 0.755(7) 1 calc R U P A 1
H11B H 0.7506 1.3528 0.0237 0.084 Uiso 0.755(7) 1 calc R U P A 1
H11C H 0.7772 1.2238 0.0806 0.084 Uiso 0.755(7) 1 calc R U P A 1
C12 C 0.5807(7) 1.4722(5) 0.1276(4) 0.0468(17) Uani 0.755(7) 1 d . . P A 1
H12A H 0.5010 1.5027 0.1518 0.070 Uiso 0.755(7) 1 calc R U P A 1
H12B H 0.5880 1.5232 0.0741 0.070 Uiso 0.755(7) 1 calc R U P A 1
H12C H 0.6288 1.4698 0.1613 0.070 Uiso 0.755(7) 1 calc R U P A 1
C51 C 0.4686(11) 1.4322(12) 0.1431(9) 0.028(4) Uani 0.245(7) 1 d . . P A 2
H51A H 0.4409 1.5037 0.0998 0.042 Uiso 0.245(7) 1 calc R U P A 2
H51B H 0.4526 1.4531 0.1937 0.042 Uiso 0.245(7) 1 calc R U P A 2
H51C H 0.4297 1.3843 0.1480 0.042 Uiso 0.245(7) 1 calc R U P A 2
C52 C 0.6287(15) 1.3035(13) 0.0606(8) 0.025(4) Uani 0.245(7) 1 d . . P A 2
H52A H 0.7073 1.2444 0.0529 0.038 Uiso 0.245(7) 1 calc R U P A 2
H52B H 0.6104 1.3653 0.0106 0.038 Uiso 0.245(7) 1 calc R U P A 2
H52C H 0.5763 1.2667 0.0755 0.038 Uiso 0.245(7) 1 calc R U P A 2
C50 C 0.6638(17) 1.4322(14) 0.1129(9) 0.027(4) Uani 0.245(7) 1 d . . P A 2
H50A H 0.7473 1.3918 0.1065 0.041 Uiso 0.245(7) 1 calc R U P A 2
H50B H 0.6370 1.4617 0.1609 0.041 Uiso 0.245(7) 1 calc R U P A 2
H50C H 0.6385 1.4979 0.0657 0.041 Uiso 0.245(7) 1 calc R U P A 2
O50 O 0.8467(18) 0.838(2) 0.167(3) 0.020(9) Uani 0.15(3) 1 d . . P B 3
O5 O 0.8304(4) 0.8157(4) 0.2115(6) 0.0229(17) Uani 0.85(3) 1 d . . P B 4
O51 O 0.9716(9) 0.6009(9) 0.2126(7) 0.046(4) Uiso 0.292(9) 1 d . . P B 5
O12 O 1.0080(3) 0.6448(3) 0.1514(2) 0.0362(14) Uani 0.708(9) 1 d . . P B 6
O52 O 0.7546(10) 0.6717(10) 0.2226(7) 0.050(4) Uiso 0.280(8) 1 d . . P B 7
O13 O 0.8441(3) 0.6001(3) 0.2463(2) 0.0324(12) Uani 0.720(8) 1 d . . P B 8
C55 C 1.1452(16) 0.482(2) 0.2725(9) 0.043(6) Uani 0.267(17) 1 d . . P B 9
H55A H 1.1219 0.5287 0.3107 0.064 Uiso 0.267(17) 1 calc R U P B 9
H55B H 1.2286 0.4405 0.2647 0.064 Uiso 0.267(17) 1 calc R U P B 9
H55C H 1.1128 0.4246 0.2936 0.064 Uiso 0.267(17) 1 calc R U P B 9
C31 C 1.0865(7) 0.5600(8) 0.2794(4) 0.046(2) Uani 0.733(17) 1 d . . P B 10
H31A H 1.0712 0.6370 0.2832 0.069 Uiso 0.733(17) 1 calc R U P B 10
H31B H 1.1560 0.5005 0.3035 0.069 Uiso 0.733(17) 1 calc R U P B 10
H31C H 1.0220 0.5415 0.3080 0.069 Uiso 0.733(17) 1 calc R U P B 10
C57 C 1.1291(16) 0.6605(12) 0.1599(8) 0.041(5) Uani 0.338(18) 1 d . . P B 11
H57A H 1.0872 0.7153 0.1939 0.062 Uiso 0.338(18) 1 calc R U P B 11
H57B H 1.1072 0.7000 0.1056 0.062 Uiso 0.338(18) 1 calc R U P B 11
H57C H 1.2113 0.6338 0.1580 0.062 Uiso 0.338(18) 1 calc R U P B 11
C30 C 1.2044(10) 0.5958(18) 0.1472(7) 0.140(7) Uani 0.662(18) 1 d . . P B 12
H30A H 1.1875 0.6721 0.1533 0.210 Uiso 0.662(18) 1 calc R U P B 12
H30B H 1.2139 0.6002 0.0901 0.210 Uiso 0.662(18) 1 calc R U P B 12
H30C H 1.2749 0.5363 0.1701 0.210 Uiso 0.662(18) 1 calc R U P B 12
C56 C 1.142(2) 0.483(3) 0.140(3) 0.082(11) Uani 0.40(5) 1 d . . P B 13
H56A H 1.2255 0.4454 0.1319 0.123 Uiso 0.40(5) 1 calc R U P B 13
H56B H 1.1130 0.5280 0.0880 0.123 Uiso 0.40(5) 1 calc R U P B 13
H56C H 1.1137 0.4224 0.1650 0.123 Uiso 0.40(5) 1 calc R U P B 13
C32 C 1.129(3) 0.4391(19) 0.190(3) 0.143(12) Uani 0.60(5) 1 d . . P B 14
H32A H 1.2050 0.3841 0.2054 0.214 Uiso 0.60(5) 1 calc R U P B 14
H32B H 1.1268 0.4407 0.1349 0.214 Uiso 0.60(5) 1 calc R U P B 14
H32C H 1.0721 0.4140 0.2264 0.214 Uiso 0.60(5) 1 calc R U P B 14
O54 O 0.8142(3) 0.7496(3) 0.09900(19) 0.0608(10) Uani 1 1 d . . . . .
O9 O 1.04375(19) 0.9820(2) 0.31691(14) 0.0274(5) Uani 1 1 d . . . . .
O10 O 0.9565(2) 0.8484(2) 0.42848(14) 0.0313(6) Uani 1 1 d . . . . .
C36 C 0.6347(5) 0.6723(6) 0.2586(4) 0.090(2) Uani 1 1 d . . . . .
H36A H 0.5686 0.6648 0.2951 0.135 Uiso 1 1 calc R U . B 7
H36B H 0.6450 0.6458 0.2113 0.135 Uiso 1 1 calc R U . B 7
H36C H 0.6219 0.7545 0.2417 0.135 Uiso 1 1 calc R U . B 7


_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
C1 O1 1.461(4) . ?
C1 C2 1.516(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.532(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.511(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O1 1.478(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O6 1.449(4) . ?
C5 C6 1.516(5) . ?
C5 C8 1.520(5) . ?
C5 C7 1.522(5) . ?
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 C52 1.390(16) . ?
C9 O7 1.430(4) . ?
C9 C50 1.438(15) . ?
C9 C12 1.489(7) . ?
C9 C10 1.501(7) . ?
C9 C11 1.605(7) . ?
C9 C51 1.774(14) . ?
C13 O8 1.449(4) . ?
C13 C15 1.518(5) . ?
C13 C16 1.520(5) . ?
C13 C14 1.530(5) . ?
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 O9 1.446(4) . ?
C17 C18 1.513(4) . ?
C17 C20 1.517(5) . ?
C17 C19 1.524(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O10 1.457(4) . ?
C21 C22 1.501(6) . ?
C21 C24 1.510(5) . ?
C21 C23 1.526(5) . ?
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 O11 1.449(4) . ?
C25 C28 1.491(6) . ?
C25 C26 1.522(6) . ?
C25 C27 1.533(5) . ?
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 O12 1.401(5) . ?
C29 C57 1.436(13) . ?
C29 C56 1.48(2) . ?
C29 C31 1.506(7) . ?
C29 C55 1.524(16) . ?
C29 C32 1.53(2) . ?
C29 O51 1.549(11) . ?
C29 C30 1.589(12) . ?
C33 O52 1.425(11) . ?
C33 C36 1.478(7) . ?
C33 C35 1.482(6) . ?
C33 C34 1.495(6) . ?
C33 O13 1.496(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 O54 1.426(5) . ?
C37 C39 1.506(6) . ?
C37 C40 1.515(6) . ?
C37 C38 1.517(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O1 Cr1 2.071(2) . ?
O2 Ge1 1.674(2) . ?
O2 Cr1 1.939(2) . ?
O3 Si1 1.601(2) . ?
O3 Ge1 1.739(2) . ?
O4 Si2 1.597(2) . ?
O4 Ge1 1.737(2) . ?
O6 Si1 1.622(2) . ?
O7 Si1 1.616(2) . ?
O8 Si1 1.625(2) . ?
O11 Si2 1.624(2) . ?
Si2 O10 1.619(2) . ?
Si2 O9 1.619(3) . ?
Si3 O51 1.490(10) . ?
Si3 O5 1.586(4) . ?
Si3 O13 1.592(3) . ?
Si3 O54 1.599(3) . ?
Si3 O50 1.63(2) . ?
Si3 O12 1.671(4) . ?
Si3 O52 1.695(11) . ?
Cr1 O2 1.939(2) 2_775 ?
Cr1 O1 2.071(2) 2_775 ?
Ge1 O50 1.69(2) . ?
Ge1 O5 1.770(5) . ?
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 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O52 C36 1.568(13) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
O1 C1 C2 104.0(3) . . ?
O1 C1 H1A 110.9 . . ?
C2 C1 H1A 110.9 . . ?
O1 C1 H1B 110.9 . . ?
C2 C1 H1B 110.9 . . ?
H1A C1 H1B 109.0 . . ?
C1 C2 C3 102.2(3) . . ?
C1 C2 H2A 111.3 . . ?
C3 C2 H2A 111.3 . . ?
C1 C2 H2B 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C4 C3 C2 102.0(3) . . ?
C4 C3 H3A 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
O1 C4 C3 105.7(3) . . ?
O1 C4 H4A 110.6 . . ?
C3 C4 H4A 110.6 . . ?
O1 C4 H4B 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
O6 C5 C6 105.6(3) . . ?
O6 C5 C8 110.6(3) . . ?
C6 C5 C8 110.4(3) . . ?
O6 C5 C7 108.5(3) . . ?
C6 C5 C7 110.2(3) . . ?
C8 C5 C7 111.4(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C52 C9 O7 115.4(6) . . ?
C52 C9 C50 124.4(9) . . ?
O7 C9 C50 110.2(6) . . ?
O7 C9 C12 108.4(4) . . ?
O7 C9 C10 113.9(3) . . ?
C12 C9 C10 114.3(4) . . ?
O7 C9 C11 103.5(3) . . ?
C12 C9 C11 107.8(5) . . ?
C10 C9 C11 108.1(5) . . ?
C52 C9 C51 104.6(9) . . ?
O7 C9 C51 91.8(5) . . ?
C50 C9 C51 104.0(9) . . ?
O8 C13 C15 109.7(3) . . ?
O8 C13 C16 105.7(3) . . ?
C15 C13 C16 110.2(3) . . ?
O8 C13 C14 110.5(3) . . ?
C15 C13 C14 110.4(3) . . ?
C16 C13 C14 110.3(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O9 C17 C18 109.9(3) . . ?
O9 C17 C20 111.0(3) . . ?
C18 C17 C20 111.5(3) . . ?
O9 C17 C19 104.2(3) . . ?
C18 C17 C19 109.3(3) . . ?
C20 C17 C19 110.7(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 C22 111.3(3) . . ?
O10 C21 C24 109.5(3) . . ?
C22 C21 C24 110.8(3) . . ?
O10 C21 C23 103.0(3) . . ?
C22 C21 C23 110.9(4) . . ?
C24 C21 C23 111.1(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 C25 C28 111.9(3) . . ?
O11 C25 C26 104.7(3) . . ?
C28 C25 C26 111.9(3) . . ?
O11 C25 C27 108.7(3) . . ?
C28 C25 C27 111.0(4) . . ?
C26 C25 C27 108.3(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O52 C33 C36 65.4(6) . . ?
O52 C33 C35 117.7(5) . . ?
C36 C33 C35 115.8(4) . . ?
O52 C33 C34 124.4(6) . . ?
C36 C33 C34 112.5(4) . . ?
C35 C33 C34 112.3(4) . . ?
C36 C33 O13 112.6(4) . . ?
C35 C33 O13 105.0(3) . . ?
C34 C33 O13 96.9(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O54 C37 C39 106.1(4) . . ?
O54 C37 C40 105.1(4) . . ?
C39 C37 C40 111.6(4) . . ?
O54 C37 C38 112.8(3) . . ?
C39 C37 C38 111.1(4) . . ?
C40 C37 C38 110.0(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1 O1 C4 109.1(3) . . ?
C1 O1 Cr1 125.57(19) . . ?
C4 O1 Cr1 125.1(2) . . ?
Ge1 O2 Cr1 161.92(18) . . ?
Si1 O3 Ge1 169.38(15) . . ?
Si2 O4 Ge1 162.37(16) . . ?
C5 O6 Si1 131.46(19) . . ?
C9 O7 Si1 138.1(2) . . ?
C13 O8 Si1 130.7(2) . . ?
C25 O11 Si2 134.0(2) . . ?
O3 Si1 O7 114.84(12) . . ?
O3 Si1 O6 110.00(12) . . ?
O7 Si1 O6 107.02(12) . . ?
O3 Si1 O8 106.60(11) . . ?
O7 Si1 O8 105.65(12) . . ?
O6 Si1 O8 112.81(12) . . ?
O4 Si2 O10 112.65(13) . . ?
O4 Si2 O9 113.13(13) . . ?
O10 Si2 O9 108.52(13) . . ?
O4 Si2 O11 105.20(13) . . ?
O10 Si2 O11 112.76(13) . . ?
O9 Si2 O11 104.32(13) . . ?
O51 Si3 O54 133.2(4) . . ?
O5 Si3 O54 107.0(3) . . ?
O13 Si3 O54 115.59(18) . . ?
O54 Si3 O50 86.6(17) . . ?
O54 Si3 O12 102.77(19) . . ?
O54 Si3 O52 84.4(4) . . ?
O2 Cr1 O2 180.0 . 2_775 ?
O2 Cr1 O1 90.47(10) . 2_775 ?
O2 Cr1 O1 89.53(10) 2_775 2_775 ?
O2 Cr1 O1 89.53(10) . . ?
O2 Cr1 O1 90.47(10) 2_775 . ?
O1 Cr1 O1 180.0 2_775 . ?
O2 Ge1 O50 93.5(19) . . ?
O2 Ge1 O4 113.98(12) . . ?
O50 Ge1 O4 118.3(14) . . ?
O2 Ge1 O3 111.79(12) . . ?
O50 Ge1 O3 110.4(8) . . ?
O4 Ge1 O3 108.23(11) . . ?
O2 Ge1 O5 118.5(3) . . ?
O4 Ge1 O5 101.4(3) . . ?
O3 Ge1 O5 101.63(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C51 H51A 109.5 . . ?
C9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C9 C52 H52A 109.5 . . ?
C9 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C9 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C9 C50 H50A 109.5 . . ?
C9 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C9 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si3 O50 Ge1 148(3) . . ?
Si3 O5 Ge1 143.5(6) . . ?
Si3 O51 C29 136.0(8) . . ?
C29 O12 Si3 132.8(3) . . ?
C33 O52 C36 59.0(5) . . ?
C33 O52 Si3 128.1(8) . . ?
C36 O52 Si3 167.1(8) . . ?
C33 O13 Si3 130.8(3) . . ?
C29 C55 H55A 109.5 . . ?
C29 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C29 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C57 H57A 109.5 . . ?
C29 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C29 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C56 H56A 109.5 . . ?
C29 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C29 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 O54 Si3 135.6(3) . . ?
C17 O9 Si2 134.0(2) . . ?
C21 O10 Si2 132.9(2) . . ?
C33 C36 O52 55.7(5) . . ?
C33 C36 H36A 109.5 . . ?
O52 C36 H36A 164.1 . . ?
C33 C36 H36B 109.5 . . ?
O52 C36 H36B 83.0 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
O52 C36 H36C 74.1 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         1.211
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.075

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2332273'
loop_
_audit_author_name
_audit_author_address
'James Dombrowski'
;University of California Berkeley
United States of America
;
_audit_update_record             
;
2024-02-12 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            jpd4064
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H162 Fe Ge2 O26 Si6'
_chemical_formula_weight         1813.58

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'
Fe Fe 0.3463 0.8444 '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           1
_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'

_cell_length_a                   13.0028(8)
_cell_length_b                   13.4308(8)
_cell_length_c                   17.3272(10)
_cell_angle_alpha                92.082(3)
_cell_angle_beta                 110.355(3)
_cell_angle_gamma                114.958(3)
_cell_volume                     2511.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.871
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            135720
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.284
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             17628
_reflns_number_gt                16748
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.992

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+1.3329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.483(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17628
_refine_ls_number_parameters     1019
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
C1 C 0.3633(4) 0.9028(3) 0.0980(2) 0.0207(8) Uani 1 1 d . . . . .
H1A H 0.3635 0.9614 0.1335 0.031 Uiso 1 1 calc R U . . .
H1B H 0.4240 0.8797 0.1320 0.031 Uiso 1 1 calc R U . . .
H1C H 0.2807 0.8378 0.0747 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5289(4) 1.0421(3) 0.0587(2) 0.0227(9) Uani 1 1 d . . . . .
H2A H 0.5487 1.0662 0.0107 0.034 Uiso 1 1 calc R U . . .
H2B H 0.5859 1.0148 0.0917 0.034 Uiso 1 1 calc R U . . .
H2C H 0.5373 1.1058 0.0943 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3075(4) 0.9880(4) -0.0246(2) 0.0287(10) Uani 1 1 d . . . . .
H3A H 0.3272 1.0128 -0.0724 0.043 Uiso 1 1 calc R U . . .
H3B H 0.3141 1.0509 0.0108 0.043 Uiso 1 1 calc R U . . .
H3C H 0.2229 0.9262 -0.0455 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3968(3) 0.9482(3) 0.0266(2) 0.0178(8) Uani 1 1 d . . . . .
C5 C 0.6507(3) 0.9467(3) -0.0832(2) 0.0219(9) Uani 1 1 d . . . . .
H5A H 0.6562 0.9765 -0.0287 0.033 Uiso 1 1 calc R U . . .
H5B H 0.7339 0.9774 -0.0830 0.033 Uiso 1 1 calc R U . . .
H5C H 0.6139 0.8645 -0.0929 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6261(4) 1.1081(3) -0.1411(3) 0.0254(9) Uani 1 1 d . . . . .
H6A H 0.5693 1.1272 -0.1843 0.038 Uiso 1 1 calc R U . . .
H6B H 0.7057 1.1381 -0.1464 0.038 Uiso 1 1 calc R U . . .
H6C H 0.6387 1.1409 -0.0851 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5496(4) 0.9265(4) -0.2382(2) 0.0273(10) Uani 1 1 d . . . . .
H7A H 0.5123 0.8446 -0.2446 0.041 Uiso 1 1 calc R U . . .
H7B H 0.6289 0.9540 -0.2438 0.041 Uiso 1 1 calc R U . . .
H7C H 0.4939 0.9460 -0.2820 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5707(3) 0.9801(3) -0.1527(2) 0.0171(8) Uani 1 1 d . . . . .
C9 C 0.1773(4) 0.7624(4) -0.3205(2) 0.0274(10) Uani 1 1 d . . . . .
H9A H 0.2651 0.8046 -0.3101 0.041 Uiso 1 1 calc R U . . .
H9B H 0.1264 0.7607 -0.3780 0.041 Uiso 1 1 calc R U . . .
H9C H 0.1581 0.6853 -0.3134 0.041 Uiso 1 1 calc R U . . .
C10 C 0.0153(3) 0.7570(4) -0.2713(2) 0.0235(9) Uani 1 1 d . . . . .
H10A H -0.0057 0.6793 -0.2652 0.035 Uiso 1 1 calc R U . . .
H10B H -0.0370 0.7567 -0.3280 0.035 Uiso 1 1 calc R U . . .
H10C H 0.0012 0.7945 -0.2293 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1869(4) 0.9422(4) -0.2627(3) 0.0283(10) Uani 1 1 d . . . . .
H11A H 0.1708 0.9772 -0.2207 0.042 Uiso 1 1 calc R U . . .
H11B H 0.1385 0.9463 -0.3191 0.042 Uiso 1 1 calc R U . . .
H11C H 0.2753 0.9819 -0.2512 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1498(3) 0.8191(3) -0.2581(2) 0.0174(8) Uani 1 1 d . . . . .
C13 C 0.7025(4) 0.6181(4) -0.1292(3) 0.0316(10) Uani 1 1 d . . . . .
H13A H 0.6780 0.6565 -0.0953 0.047 Uiso 1 1 calc R U . . .
H13B H 0.7918 0.6435 -0.1015 0.047 Uiso 1 1 calc R U . . .
H13C H 0.6577 0.5367 -0.1346 0.047 Uiso 1 1 calc R U . . .
C14 C 0.7444(4) 0.7701(4) -0.2101(3) 0.0288(10) Uani 1 1 d . . . . .
H14A H 0.7170 0.7873 -0.2658 0.043 Uiso 1 1 calc R U . . .
H14B H 0.8328 0.7914 -0.1895 0.043 Uiso 1 1 calc R U . . .
H14C H 0.7304 0.8123 -0.1709 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6957(4) 0.5775(4) -0.2739(3) 0.0371(11) Uani 1 1 d . . . . .
H15A H 0.6441 0.4970 -0.2798 0.056 Uiso 1 1 calc R U . . .
H15B H 0.7832 0.5950 -0.2496 0.056 Uiso 1 1 calc R U . . .
H15C H 0.6753 0.5966 -0.3295 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6717(4) 0.6454(3) -0.2164(3) 0.0210(9) Uani 1 1 d . . . . .
C17 C 0.4058(4) 0.2227(4) -0.3106(3) 0.0278(10) Uani 1 1 d . . . . .
H17A H 0.3685 0.2275 -0.3692 0.042 Uiso 1 1 calc R U . . .
H17B H 0.3696 0.1440 -0.3057 0.042 Uiso 1 1 calc R U . . .
H17C H 0.4954 0.2524 -0.2931 0.042 Uiso 1 1 calc R U . . .
C18 C 0.2426(4) 0.2522(4) -0.2839(3) 0.0244(9) Uani 1 1 d . . . . .
H18A H 0.2278 0.2938 -0.2449 0.037 Uiso 1 1 calc R U . . .
H18B H 0.2002 0.1716 -0.2854 0.037 Uiso 1 1 calc R U . . .
H18C H 0.2108 0.2657 -0.3405 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4374(4) 0.2870(4) -0.1620(2) 0.0256(9) Uani 1 1 d . . . . .
H19A H 0.5265 0.3130 -0.1442 0.038 Uiso 1 1 calc R U . . .
H19B H 0.3980 0.2094 -0.1553 0.038 Uiso 1 1 calc R U . . .
H19C H 0.4241 0.3355 -0.1271 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3811(4) 0.2915(3) -0.2542(2) 0.0177(8) Uani 1 1 d . . . . .
C21 C 0.3344(4) 0.4549(4) -0.4502(2) 0.0280(10) Uani 1 1 d . . . . .
H21A H 0.4246 0.4951 -0.4195 0.042 Uiso 1 1 calc R U . . .
H21B H 0.3129 0.4555 -0.5102 0.042 Uiso 1 1 calc R U . . .
H21C H 0.3035 0.3770 -0.4430 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3273(4) 0.6340(4) -0.4214(3) 0.0285(10) Uani 1 1 d . . . . .
H22A H 0.2893 0.6698 -0.3983 0.043 Uiso 1 1 calc R U . . .
H22B H 0.3088 0.6392 -0.4805 0.043 Uiso 1 1 calc R U . . .
H22C H 0.4172 0.6722 -0.3891 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1360(4) 0.4510(4) -0.4613(2) 0.0282(10) Uani 1 1 d . . . . .
H23A H 0.1053 0.3718 -0.4576 0.042 Uiso 1 1 calc R U . . .
H23B H 0.1124 0.4562 -0.5207 0.042 Uiso 1 1 calc R U . . .
H23C H 0.0999 0.4856 -0.4351 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2760(4) 0.5121(3) -0.4158(2) 0.0198(9) Uani 1 1 d . . . . .
C25 C -0.0470(4) 0.2793(4) -0.3293(3) 0.0254(10) Uani 1 1 d . . . . .
H25A H 0.0374 0.3370 -0.3174 0.038 Uiso 1 1 calc R U . . .
H25B H -0.0911 0.2467 -0.3900 0.038 Uiso 1 1 calc R U . . .
H25C H -0.0437 0.2201 -0.2986 0.038 Uiso 1 1 calc R U . . .
C26 C -0.1102(4) 0.4317(4) -0.3420(3) 0.0331(11) Uani 1 1 d . . . . .
H26A H -0.1538 0.4649 -0.3231 0.050 Uiso 1 1 calc R U . . .
H26B H -0.1503 0.4061 -0.4035 0.050 Uiso 1 1 calc R U . . .
H26C H -0.0238 0.4881 -0.3255 0.050 Uiso 1 1 calc R U . . .
C27 C -0.2474(4) 0.2465(4) -0.3209(3) 0.0325(11) Uani 1 1 d . . . . .
H27A H -0.2480 0.1865 -0.2903 0.049 Uiso 1 1 calc R U . . .
H27B H -0.2913 0.2143 -0.3816 0.049 Uiso 1 1 calc R U . . .
H27C H -0.2887 0.2838 -0.3034 0.049 Uiso 1 1 calc R U . . .
C28 C -0.1144(4) 0.3319(3) -0.3015(2) 0.0208(9) Uani 1 1 d . . . . .
C29 C -0.0256(4) 0.1872(4) -0.0847(4) 0.0405(12) Uani 1 1 d . . . . .
H29A H -0.0401 0.2475 -0.0651 0.061 Uiso 1 1 calc R U . . .
H29B H -0.0380 0.1316 -0.0494 0.061 Uiso 1 1 calc R U . . .
H29C H -0.0838 0.1509 -0.1434 0.061 Uiso 1 1 calc R U . . .
C30 C 0.1248(4) 0.1464(4) -0.1184(3) 0.0352(11) Uani 1 1 d . . . . .
H30A H 0.0681 0.1187 -0.1781 0.053 Uiso 1 1 calc R U . . .
H30B H 0.1081 0.0841 -0.0891 0.053 Uiso 1 1 calc R U . . .
H30C H 0.2104 0.1782 -0.1136 0.053 Uiso 1 1 calc R U . . .
C31 C 0.2017(5) 0.2905(5) 0.0108(3) 0.0455(13) Uani 1 1 d . . . . .
H31A H 0.2850 0.3234 0.0111 0.068 Uiso 1 1 calc R U . . .
H31B H 0.1930 0.2334 0.0451 0.068 Uiso 1 1 calc R U . . .
H31C H 0.1888 0.3496 0.0343 0.068 Uiso 1 1 calc R U . . .
C32 C 0.1060(4) 0.2363(4) -0.0791(3) 0.0249(9) Uani 1 1 d . . . . .
C33 C -0.1088(4) 0.4502(4) -0.0539(3) 0.0256(9) Uani 1 1 d . . . . .
H33A H -0.1509 0.4254 -0.1154 0.038 Uiso 1 1 calc R U . . .
H33B H -0.1439 0.4921 -0.0337 0.038 Uiso 1 1 calc R U . . .
H33C H -0.1202 0.3844 -0.0284 0.038 Uiso 1 1 calc R U . . .
C34 C 0.0974(4) 0.5665(4) 0.0659(2) 0.0294(10) Uani 1 1 d . . . . .
H34A H 0.0844 0.5017 0.0927 0.044 Uiso 1 1 calc R U . . .
H34B H 0.0662 0.6122 0.0863 0.044 Uiso 1 1 calc R U . . .
H34C H 0.1861 0.6120 0.0801 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0497(4) 0.6232(3) -0.0729(3) 0.0270(9) Uani 1 1 d . . . . .
H35A H 0.1385 0.6676 -0.0587 0.040 Uiso 1 1 calc R U . . .
H35B H 0.0191 0.6707 -0.0541 0.040 Uiso 1 1 calc R U . . .
H35C H 0.0054 0.5948 -0.1340 0.040 Uiso 1 1 calc R U . . .
C36 C 0.0284(4) 0.5255(3) -0.0293(2) 0.0198(9) Uani 1 1 d . . . . .
C37 C 0.8238(4) 0.5263(4) 0.1563(3) 0.0331(10) Uani 1 1 d . . . . .
H37A H 0.8634 0.6062 0.1827 0.050 Uiso 1 1 calc R U . . .
H37B H 0.8453 0.5180 0.1084 0.050 Uiso 1 1 calc R U . . .
H37C H 0.8527 0.4859 0.1975 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6330(4) 0.5323(4) 0.0588(2) 0.0337(10) Uani 1 1 d . . . . .
H38A H 0.5434 0.5009 0.0424 0.051 Uiso 1 1 calc R U . . .
H38B H 0.6494 0.5181 0.0095 0.051 Uiso 1 1 calc R U . . .
H38C H 0.6727 0.6135 0.0809 0.051 Uiso 1 1 calc R U . . .
C39 C 0.6221(5) 0.3514(3) 0.0944(3) 0.0357(11) Uani 1 1 d . . . . .
H39A H 0.6538 0.3175 0.1401 0.054 Uiso 1 1 calc R U . . .
H39B H 0.6402 0.3341 0.0467 0.054 Uiso 1 1 calc R U . . .
H39C H 0.5324 0.3207 0.0765 0.054 Uiso 1 1 calc R U . . .
C40 C 0.6840(4) 0.4779(3) 0.1255(2) 0.0215(9) Uani 1 1 d . . . . .
C41 C 0.4064(4) 0.5268(4) 0.2115(3) 0.0288(10) Uani 1 1 d . . . . .
H41A H 0.4291 0.6054 0.2312 0.043 Uiso 1 1 calc R U . . .
H41B H 0.3165 0.4810 0.1913 0.043 Uiso 1 1 calc R U . . .
H41C H 0.4322 0.5211 0.1654 0.043 Uiso 1 1 calc R U . . .
C42 C 0.4407(4) 0.3635(4) 0.2569(3) 0.0319(11) Uani 1 1 d . . . . .
H42A H 0.4624 0.3564 0.2089 0.048 Uiso 1 1 calc R U . . .
H42B H 0.3519 0.3148 0.2403 0.048 Uiso 1 1 calc R U . . .
H42C H 0.4881 0.3408 0.3038 0.048 Uiso 1 1 calc R U . . .
C43 C 0.4383(4) 0.4973(4) 0.3578(3) 0.0301(10) Uani 1 1 d . . . . .
H43A H 0.4843 0.4736 0.4048 0.045 Uiso 1 1 calc R U . . .
H43B H 0.3492 0.4504 0.3413 0.045 Uiso 1 1 calc R U . . .
H43C H 0.4601 0.5762 0.3754 0.045 Uiso 1 1 calc R U . . .
C44 C 0.4710(3) 0.4842(3) 0.2841(2) 0.0203(9) Uani 1 1 d . . . . .
C45 C 0.8309(4) 0.4802(3) 0.3854(2) 0.0249(10) Uani 1 1 d . . . . .
H45A H 0.7423 0.4475 0.3730 0.037 Uiso 1 1 calc R U . . .
H45B H 0.8713 0.4542 0.4333 0.037 Uiso 1 1 calc R U . . .
H45C H 0.8421 0.4568 0.3359 0.037 Uiso 1 1 calc R U . . .
C46 C 0.8676(4) 0.6440(4) 0.4821(2) 0.0280(9) Uani 1 1 d . . . . .
H46A H 0.9063 0.7263 0.4966 0.042 Uiso 1 1 calc R U . . .
H46B H 0.9047 0.6165 0.5303 0.042 Uiso 1 1 calc R U . . .
H46C H 0.7786 0.6129 0.4677 0.042 Uiso 1 1 calc R U . . .
C47 C 1.0252(4) 0.6594(4) 0.4255(3) 0.0305(10) Uani 1 1 d . . . . .
H47A H 1.0363 0.6362 0.3760 0.046 Uiso 1 1 calc R U . . .
H47B H 1.0667 0.6342 0.4735 0.046 Uiso 1 1 calc R U . . .
H47C H 1.0611 0.7416 0.4391 0.046 Uiso 1 1 calc R U . . .
C48 C 0.8881(3) 0.6073(3) 0.4069(2) 0.0186(8) Uani 1 1 d . . . . .
C49 C 0.2624(4) 0.6583(4) 0.3254(3) 0.0327(11) Uani 1 1 d . . . . .
H49A H 0.2530 0.6196 0.2725 0.049 Uiso 1 1 calc R U . . .
H49B H 0.1812 0.6473 0.3217 0.049 Uiso 1 1 calc R U . . .
H49C H 0.2976 0.6274 0.3720 0.049 Uiso 1 1 calc R U . . .
C50 C 0.3798(4) 0.8434(4) 0.4290(3) 0.0263(9) Uani 1 1 d . . . . .
H50A H 0.4258 0.8148 0.4716 0.039 Uiso 1 1 calc R U . . .
H50B H 0.3032 0.8297 0.4353 0.039 Uiso 1 1 calc R U . . .
H50C H 0.4305 0.9244 0.4363 0.039 Uiso 1 1 calc R U . . .
C51 C 0.2892(4) 0.8349(4) 0.2740(3) 0.0351(11) Uani 1 1 d . . . . .
H51A H 0.3478 0.9140 0.2822 0.053 Uiso 1 1 calc R U . . .
H51B H 0.2141 0.8297 0.2784 0.053 Uiso 1 1 calc R U . . .
H51C H 0.2677 0.7942 0.2181 0.053 Uiso 1 1 calc R U . . .
C52 C 0.3482(4) 0.7832(4) 0.3411(2) 0.0215(9) Uani 1 1 d . . . . .
C53 C 0.6716(4) 0.7695(3) 0.5133(2) 0.0256(9) Uani 1 1 d . . . . .
H53A H 0.5860 0.7431 0.5076 0.038 Uiso 1 1 calc R U . . .
H53B H 0.7150 0.7440 0.5602 0.038 Uiso 1 1 calc R U . . .
H53C H 0.6715 0.7391 0.4610 0.038 Uiso 1 1 calc R U . . .
C54 C 0.7400(5) 0.9465(4) 0.6117(2) 0.0345(11) Uani 1 1 d . . . . .
H54A H 0.7787 1.0286 0.6198 0.052 Uiso 1 1 calc R U . . .
H54B H 0.7882 0.9253 0.6592 0.052 Uiso 1 1 calc R U . . .
H54C H 0.6555 0.9182 0.6086 0.052 Uiso 1 1 calc R U . . .
C55 C 0.8665(4) 0.9411(4) 0.5330(3) 0.0338(10) Uani 1 1 d . . . . .
H55A H 0.8623 0.9110 0.4790 0.051 Uiso 1 1 calc R U . . .
H55B H 0.9157 0.9179 0.5784 0.051 Uiso 1 1 calc R U . . .
H55C H 0.9054 1.0233 0.5432 0.051 Uiso 1 1 calc R U . . .
C56 C 0.7362(4) 0.8958(3) 0.5304(2) 0.0213(9) Uani 1 1 d . . . . .
C57 C 0.7917(4) 1.1549(4) 0.3914(3) 0.0272(10) Uani 1 1 d . . . . .
H57A H 0.8142 1.1225 0.4405 0.041 Uiso 1 1 calc R U . . .
H57B H 0.8395 1.2371 0.4080 0.041 Uiso 1 1 calc R U . . .
H57C H 0.8101 1.1271 0.3474 0.041 Uiso 1 1 calc R U . . .
C58 C 0.6207(4) 1.1584(4) 0.4258(3) 0.0323(10) Uani 1 1 d . . . . .
H58A H 0.5314 1.1337 0.4031 0.048 Uiso 1 1 calc R U . . .
H58B H 0.6658 1.2405 0.4437 0.048 Uiso 1 1 calc R U . . .
H58C H 0.6435 1.1249 0.4742 0.048 Uiso 1 1 calc R U . . .
C59 C 0.6169(4) 1.1691(4) 0.2811(3) 0.0311(11) Uani 1 1 d . . . . .
H59A H 0.6371 1.1425 0.2376 0.047 Uiso 1 1 calc R U . . .
H59B H 0.6620 1.2514 0.2969 0.047 Uiso 1 1 calc R U . . .
H59C H 0.5277 1.1444 0.2590 0.047 Uiso 1 1 calc R U . . .
C60 C 0.6541(4) 1.1209(3) 0.3579(2) 0.0215(9) Uani 1 1 d . . . . .
C61 C 1.1211(4) 0.9679(4) 0.4165(3) 0.0368(11) Uani 1 1 d . . . . .
H61A H 1.0317 0.9180 0.3943 0.055 Uiso 1 1 calc R U . . .
H61B H 1.1569 0.9770 0.4778 0.055 Uiso 1 1 calc R U . . .
H61C H 1.1596 0.9353 0.3911 0.055 Uiso 1 1 calc R U . . .
C62 C 1.0903(4) 1.1368(4) 0.4360(3) 0.0318(11) Uani 1 1 d . . . . .
H62A H 1.1058 1.2099 0.4210 0.048 Uiso 1 1 calc R U . . .
H62B H 1.1294 1.1476 0.4974 0.048 Uiso 1 1 calc R U . . .
H62C H 1.0009 1.0885 0.4164 0.048 Uiso 1 1 calc R U . . .
C63 C 1.2822(4) 1.1576(4) 0.4203(3) 0.0402(12) Uani 1 1 d . . . . .
H63A H 1.3143 1.1213 0.3913 0.060 Uiso 1 1 calc R U . . .
H63B H 1.3261 1.1702 0.4814 0.060 Uiso 1 1 calc R U . . .
H63C H 1.2949 1.2298 0.4043 0.060 Uiso 1 1 calc R U . . .
C64 C 1.1442(4) 1.0818(4) 0.3949(2) 0.0226(9) Uani 1 1 d . . . . .
C65 C 1.0885(4) 1.2710(4) 0.2099(4) 0.0408(12) Uani 1 1 d . . . . .
H65A H 1.1435 1.2745 0.2667 0.061 Uiso 1 1 calc R U . . .
H65B H 1.1203 1.3452 0.1961 0.061 Uiso 1 1 calc R U . . .
H65C H 1.0850 1.2160 0.1691 0.061 Uiso 1 1 calc R U . . .
C66 C 0.9633(5) 1.3241(4) 0.2661(3) 0.0422(13) Uani 1 1 d . . . . .
H66A H 0.8799 1.3005 0.2640 0.063 Uiso 1 1 calc R U . . .
H66B H 0.9921 1.3962 0.2489 0.063 Uiso 1 1 calc R U . . .
H66C H 1.0197 1.3324 0.3237 0.063 Uiso 1 1 calc R U . . .
C67 C 0.8720(4) 1.2183(4) 0.1181(3) 0.0448(13) Uani 1 1 d . . . . .
H67A H 0.8690 1.1586 0.0818 0.067 Uiso 1 1 calc R U . . .
H67B H 0.9001 1.2881 0.0978 0.067 Uiso 1 1 calc R U . . .
H67C H 0.7892 1.1964 0.1167 0.067 Uiso 1 1 calc R U . . .
C68 C 0.9604(4) 1.2362(3) 0.2068(2) 0.0197(9) Uani 1 1 d . . . . .
C69 C 1.1324(4) 1.0036(4) 0.1441(3) 0.0329(11) Uani 1 1 d . . . . .
H69A H 1.1452 1.0697 0.1189 0.049 Uiso 1 1 calc R U . . .
H69B H 1.1667 0.9609 0.1240 0.049 Uiso 1 1 calc R U . . .
H69C H 1.1741 1.0279 0.2056 0.049 Uiso 1 1 calc R U . . .
C70 C 0.9284(5) 0.8956(4) 0.0239(3) 0.0416(13) Uani 1 1 d . . . . .
H70A H 0.8399 0.8467 0.0083 0.062 Uiso 1 1 calc R U . . .
H70B H 0.9629 0.8552 0.0014 0.062 Uiso 1 1 calc R U . . .
H70C H 0.9393 0.9629 0.0004 0.062 Uiso 1 1 calc R U . . .
C71 C 0.9713(4) 0.8281(4) 0.1580(3) 0.0311(10) Uani 1 1 d . . . . .
H71A H 1.0133 0.8525 0.2195 0.047 Uiso 1 1 calc R U . . .
H71B H 1.0032 0.7829 0.1379 0.047 Uiso 1 1 calc R U . . .
H71C H 0.8821 0.7829 0.1419 0.047 Uiso 1 1 calc R U . . .
C72 C 0.9948(4) 0.9299(3) 0.1190(2) 0.0227(9) Uani 1 1 d . . . . .
O1 O 0.3966(2) 0.6178(2) -0.01660(14) 0.0174(5) Uani 1 1 d . . . . .
O2 O 0.6024(2) 0.8501(2) 0.14974(15) 0.0199(6) Uani 1 1 d . . . . .
O3 O 0.3734(2) 0.7250(2) -0.15275(14) 0.0142(5) Uani 1 1 d . . . . .
O4 O 0.4025(2) 0.5293(2) -0.16652(14) 0.0150(5) Uani 1 1 d . . . . .
O5 O 0.1759(2) 0.5145(2) -0.17043(15) 0.0173(6) Uani 1 1 d . . . . .
O6 O 0.2191(2) 0.8154(2) -0.17290(14) 0.0139(5) Uani 1 1 d . . . . .
O7 O 0.4496(2) 0.94355(19) -0.14926(14) 0.0142(5) Uani 1 1 d . . . . .
O8 O 0.3913(2) 0.85179(19) -0.02486(14) 0.0141(5) Uani 1 1 d . . . . .
O9 O 0.5430(2) 0.6206(2) -0.25372(15) 0.0176(6) Uani 1 1 d . . . . .
O10 O 0.3009(2) 0.5073(2) -0.32770(14) 0.0174(5) Uani 1 1 d . . . . .
O11 O 0.4435(2) 0.4055(2) -0.26230(15) 0.0178(6) Uani 1 1 d . . . . .
O12 O -0.0579(2) 0.3730(2) -0.21080(16) 0.0195(6) Uani 1 1 d . . . . .
O13 O 0.1274(2) 0.3220(2) -0.12817(16) 0.0211(6) Uani 1 1 d . . . . .
O14 O 0.0812(2) 0.4595(2) -0.05238(15) 0.0186(6) Uani 1 1 d . . . . .
O15 O 0.6899(2) 0.7022(2) 0.22198(15) 0.0189(6) Uani 1 1 d . . . . .
O16 O 0.6727(2) 0.8537(2) 0.32763(14) 0.0183(6) Uani 1 1 d . . . . .
O17 O 0.8539(2) 0.9324(2) 0.26561(16) 0.0189(6) Uani 1 1 d . . . . .
O18 O 0.6543(2) 0.4937(2) 0.19646(15) 0.0193(6) Uani 1 1 d . . . . .
O19 O 0.6040(2) 0.5559(2) 0.31582(15) 0.0188(6) Uani 1 1 d . . . . .
O20 O 0.8355(2) 0.6509(2) 0.33752(15) 0.0188(6) Uani 1 1 d . . . . .
O21 O 0.4592(2) 0.7904(2) 0.33387(16) 0.0192(6) Uani 1 1 d . . . . .
O22 O 0.6688(2) 0.9373(2) 0.46612(15) 0.0207(6) Uani 1 1 d . . . . .
O23 O 0.5812(2) 1.0006(2) 0.32908(15) 0.0208(6) Uani 1 1 d . . . . .
O24 O 1.0891(2) 1.0664(2) 0.30444(16) 0.0196(6) Uani 1 1 d . . . . .
O25 O 0.9134(2) 1.1325(2) 0.23526(16) 0.0184(6) Uani 1 1 d . . . . .
O26 O 0.9436(2) 0.9949(2) 0.14530(15) 0.0178(6) Uani 1 1 d . . . . .
Si1 Si 0.35827(9) 0.83333(8) -0.12877(6) 0.0119(2) Uani 1 1 d . . . . .
Si2 Si 0.42168(10) 0.51474(9) -0.25299(6) 0.0143(2) Uani 1 1 d . . . . .
Si3 Si 0.08099(9) 0.41710(9) -0.14080(6) 0.0157(2) Uani 1 1 d . . . . .
Si4 Si 0.69543(9) 0.60062(9) 0.26699(6) 0.0140(2) Uani 1 1 d . . . . .
Si5 Si 0.59616(9) 0.89557(9) 0.36463(6) 0.0140(2) Uani 1 1 d . . . . .
Si6 Si 0.94938(9) 1.03049(9) 0.23792(6) 0.0149(2) Uani 1 1 d . . . . .
Fe1 Fe 0.47420(4) 0.76170(4) 0.04898(3) 0.01416(11) Uani 1 1 d . . . . .
Ge1 Ge 0.33680(3) 0.59315(3) -0.12442(2) 0.01125(9) Uani 1 1 d . . . . .
Ge2 Ge 0.70025(3) 0.83520(3) 0.23849(2) 0.01110(9) Uani 1 1 d . . . . .


_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
C1 C4 1.516(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.518(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.505(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O8 1.507(4) . ?
C5 C8 1.516(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.531(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.504(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O7 1.463(4) . ?
C9 C12 1.522(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.511(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.528(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O6 1.453(4) . ?
C13 C16 1.523(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.513(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.521(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O9 1.446(5) . ?
C17 C20 1.522(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.522(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.524(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O11 1.439(5) . ?
C21 C24 1.516(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.507(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.517(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O10 1.456(4) . ?
C25 C28 1.514(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.524(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.521(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O12 1.451(4) . ?
C29 C32 1.517(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.511(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.520(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O13 1.446(5) . ?
C33 C36 1.518(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.523(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.510(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O14 1.449(4) . ?
C37 C40 1.522(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.498(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.518(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O18 1.445(4) . ?
C41 C44 1.529(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.512(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.506(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 O19 1.455(4) . ?
C45 C48 1.514(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.522(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.517(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O20 1.440(4) . ?
C49 C52 1.519(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.529(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.519(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 O21 1.455(4) . ?
C53 C56 1.503(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.517(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.522(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O22 1.449(5) . ?
C57 C60 1.522(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.523(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.518(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 O23 1.442(5) . ?
C61 C64 1.517(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64 1.512(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.526(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 O24 1.444(5) . ?
C65 C68 1.509(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.515(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.501(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 O25 1.449(5) . ?
C69 C72 1.517(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.514(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.509(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 O26 1.445(4) . ?
O1 Ge1 1.712(2) . ?
O1 Fe1 1.855(2) . ?
O2 Ge2 1.702(2) . ?
O2 Fe1 1.841(2) . ?
O3 Si1 1.606(2) . ?
O3 Ge1 1.766(2) . ?
O4 Si2 1.620(2) . ?
O4 Ge1 1.733(2) . ?
O5 Si3 1.620(3) . ?
O5 Ge1 1.744(3) . ?
O6 Si1 1.604(2) . ?
O7 Si1 1.605(3) . ?
O8 Si1 1.682(2) . ?
O8 Fe1 2.125(2) . ?
O9 Si2 1.622(3) . ?
O10 Si2 1.611(3) . ?
O11 Si2 1.620(3) . ?
O12 Si3 1.613(3) . ?
O13 Si3 1.619(3) . ?
O14 Si3 1.613(3) . ?
O15 Si4 1.612(3) . ?
O15 Ge2 1.739(2) . ?
O16 Si5 1.614(2) . ?
O16 Ge2 1.735(2) . ?
O17 Si6 1.609(3) . ?
O17 Ge2 1.737(3) . ?
O18 Si4 1.615(3) . ?
O19 Si4 1.619(3) . ?
O20 Si4 1.619(3) . ?
O21 Si5 1.616(3) . ?
O22 Si5 1.620(3) . ?
O23 Si5 1.618(3) . ?
O24 Si6 1.620(3) . ?
O25 Si6 1.621(3) . ?
O26 Si6 1.624(3) . ?

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 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C3 C4 O8 111.8(3) . . ?
C3 C4 C1 110.4(3) . . ?
O8 C4 C1 105.4(3) . . ?
C3 C4 C2 110.5(3) . . ?
O8 C4 C2 106.8(3) . . ?
C1 C4 C2 111.8(3) . . ?
C8 C5 H5A 109.5 . . ?
C8 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C8 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 H6A 109.5 . . ?
C8 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C8 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O7 C8 C7 107.7(3) . . ?
O7 C8 C5 110.2(3) . . ?
C7 C8 C5 111.2(3) . . ?
O7 C8 C6 105.0(3) . . ?
C7 C8 C6 111.1(3) . . ?
C5 C8 C6 111.3(3) . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C12 C10 105.3(3) . . ?
O6 C12 C9 109.7(3) . . ?
C10 C12 C9 111.6(3) . . ?
O6 C12 C11 108.2(3) . . ?
C10 C12 C11 110.6(3) . . ?
C9 C12 C11 111.2(3) . . ?
C16 C13 H13A 109.5 . . ?
C16 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C16 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O9 C16 C14 105.3(3) . . ?
O9 C16 C15 109.0(3) . . ?
C14 C16 C15 110.8(3) . . ?
O9 C16 C13 109.9(3) . . ?
C14 C16 C13 110.6(3) . . ?
C15 C16 C13 111.1(4) . . ?
C20 C17 H17A 109.5 . . ?
C20 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C20 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O11 C20 C17 105.0(3) . . ?
O11 C20 C18 110.6(3) . . ?
C17 C20 C18 110.4(3) . . ?
O11 C20 C19 108.0(3) . . ?
C17 C20 C19 111.6(3) . . ?
C18 C20 C19 111.0(3) . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O10 C24 C22 108.0(3) . . ?
O10 C24 C21 110.8(3) . . ?
C22 C24 C21 110.6(3) . . ?
O10 C24 C23 105.2(3) . . ?
C22 C24 C23 111.2(3) . . ?
C21 C24 C23 110.9(3) . . ?
C28 C25 H25A 109.5 . . ?
C28 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C28 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 H26A 109.5 . . ?
C28 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C28 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O12 C28 C25 111.2(3) . . ?
O12 C28 C27 105.0(3) . . ?
C25 C28 C27 111.7(3) . . ?
O12 C28 C26 107.5(3) . . ?
C25 C28 C26 110.6(3) . . ?
C27 C28 C26 110.7(4) . . ?
C32 C29 H29A 109.5 . . ?
C32 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C32 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 H30A 109.5 . . ?
C32 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C32 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O13 C32 C30 105.7(3) . . ?
O13 C32 C29 110.1(3) . . ?
C30 C32 C29 109.9(4) . . ?
O13 C32 C31 107.4(3) . . ?
C30 C32 C31 111.1(4) . . ?
C29 C32 C31 112.4(4) . . ?
C36 C33 H33A 109.5 . . ?
C36 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C36 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 C35 109.6(3) . . ?
O14 C36 C33 108.8(3) . . ?
C35 C36 C33 111.2(3) . . ?
O14 C36 C34 104.8(3) . . ?
C35 C36 C34 111.0(3) . . ?
C33 C36 C34 111.2(3) . . ?
C40 C37 H37A 109.5 . . ?
C40 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C40 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 H38A 109.5 . . ?
C40 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C40 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O18 C40 C38 109.6(3) . . ?
O18 C40 C39 104.9(3) . . ?
C38 C40 C39 111.1(3) . . ?
O18 C40 C37 108.7(3) . . ?
C38 C40 C37 112.2(4) . . ?
C39 C40 C37 110.1(4) . . ?
C44 C41 H41A 109.5 . . ?
C44 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C44 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 H42A 109.5 . . ?
C44 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C44 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O19 C44 C43 104.7(3) . . ?
O19 C44 C42 109.9(3) . . ?
C43 C44 C42 110.5(4) . . ?
O19 C44 C41 108.9(3) . . ?
C43 C44 C41 110.8(3) . . ?
C42 C44 C41 111.7(3) . . ?
C48 C45 H45A 109.5 . . ?
C48 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C48 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 H46A 109.5 . . ?
C48 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C48 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O20 C48 C45 112.0(3) . . ?
O20 C48 C47 105.6(3) . . ?
C45 C48 C47 110.2(3) . . ?
O20 C48 C46 108.5(3) . . ?
C45 C48 C46 109.7(3) . . ?
C47 C48 C46 110.7(3) . . ?
C52 C49 H49A 109.5 . . ?
C52 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C52 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C50 H50A 109.5 . . ?
C52 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C52 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O21 C52 C51 109.2(3) . . ?
O21 C52 C49 105.5(3) . . ?
C51 C52 C49 110.2(4) . . ?
O21 C52 C50 110.4(3) . . ?
C51 C52 C50 110.5(3) . . ?
C49 C52 C50 110.8(3) . . ?
C56 C53 H53A 109.5 . . ?
C56 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C56 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 H54A 109.5 . . ?
C56 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C56 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O22 C56 C53 111.2(3) . . ?
O22 C56 C54 104.4(3) . . ?
C53 C56 C54 111.2(3) . . ?
O22 C56 C55 107.9(3) . . ?
C53 C56 C55 111.6(4) . . ?
C54 C56 C55 110.3(3) . . ?
C60 C57 H57A 109.5 . . ?
C60 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C60 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 H58A 109.5 . . ?
C60 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C60 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O23 C60 C59 105.4(3) . . ?
O23 C60 C57 110.7(3) . . ?
C59 C60 C57 110.3(4) . . ?
O23 C60 C58 108.4(3) . . ?
C59 C60 C58 110.7(4) . . ?
C57 C60 C58 111.1(3) . . ?
C64 C61 H61A 109.5 . . ?
C64 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C64 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C64 C62 H62A 109.5 . . ?
C64 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C64 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O24 C64 C62 110.5(3) . . ?
O24 C64 C61 108.5(3) . . ?
C62 C64 C61 110.8(4) . . ?
O24 C64 C63 105.0(3) . . ?
C62 C64 C63 111.0(4) . . ?
C61 C64 C63 110.7(4) . . ?
C68 C65 H65A 109.5 . . ?
C68 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C68 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 C66 H66A 109.5 . . ?
C68 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C68 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O25 C68 C67 107.7(3) . . ?
O25 C68 C65 112.1(3) . . ?
C67 C68 C65 110.0(4) . . ?
O25 C68 C66 105.7(3) . . ?
C67 C68 C66 111.3(4) . . ?
C65 C68 C66 110.0(4) . . ?
C72 C69 H69A 109.5 . . ?
C72 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C72 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C70 H70A 109.5 . . ?
C72 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C72 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O26 C72 C71 110.0(3) . . ?
O26 C72 C70 105.2(3) . . ?
C71 C72 C70 111.1(4) . . ?
O26 C72 C69 109.2(3) . . ?
C71 C72 C69 111.1(3) . . ?
C70 C72 C69 110.1(4) . . ?
Ge1 O1 Fe1 121.58(13) . . ?
Ge2 O2 Fe1 138.68(15) . . ?
Si1 O3 Ge1 135.71(15) . . ?
Si2 O4 Ge1 138.11(15) . . ?
Si3 O5 Ge1 131.25(16) . . ?
C12 O6 Si1 130.5(2) . . ?
C8 O7 Si1 133.6(2) . . ?
C4 O8 Si1 124.8(2) . . ?
C4 O8 Fe1 113.71(18) . . ?
Si1 O8 Fe1 119.78(12) . . ?
C16 O9 Si2 129.7(2) . . ?
C24 O10 Si2 130.6(2) . . ?
C20 O11 Si2 133.8(2) . . ?
C28 O12 Si3 133.1(2) . . ?
C32 O13 Si3 130.6(2) . . ?
C36 O14 Si3 132.8(2) . . ?
Si4 O15 Ge2 143.81(16) . . ?
Si5 O16 Ge2 143.60(16) . . ?
Si6 O17 Ge2 145.82(17) . . ?
C40 O18 Si4 135.0(2) . . ?
C44 O19 Si4 131.1(2) . . ?
C48 O20 Si4 130.6(2) . . ?
C52 O21 Si5 130.3(2) . . ?
C56 O22 Si5 133.0(2) . . ?
C60 O23 Si5 133.4(2) . . ?
C64 O24 Si6 132.8(2) . . ?
C68 O25 Si6 130.5(2) . . ?
C72 O26 Si6 129.9(2) . . ?
O6 Si1 O7 109.33(13) . . ?
O6 Si1 O3 113.59(13) . . ?
O7 Si1 O3 112.03(13) . . ?
O6 Si1 O8 105.29(13) . . ?
O7 Si1 O8 110.36(13) . . ?
O3 Si1 O8 105.96(12) . . ?
O10 Si2 O4 106.18(13) . . ?
O10 Si2 O11 114.46(13) . . ?
O4 Si2 O11 109.06(13) . . ?
O10 Si2 O9 108.38(14) . . ?
O4 Si2 O9 112.74(13) . . ?
O11 Si2 O9 106.17(13) . . ?
O14 Si3 O12 106.64(14) . . ?
O14 Si3 O13 107.55(14) . . ?
O12 Si3 O13 114.40(15) . . ?
O14 Si3 O5 113.83(14) . . ?
O12 Si3 O5 108.52(14) . . ?
O13 Si3 O5 106.09(14) . . ?
O15 Si4 O18 109.26(14) . . ?
O15 Si4 O20 105.75(14) . . ?
O18 Si4 O20 114.53(14) . . ?
O15 Si4 O19 114.62(14) . . ?
O18 Si4 O19 106.02(14) . . ?
O20 Si4 O19 106.88(14) . . ?
O16 Si5 O21 106.05(13) . . ?
O16 Si5 O23 113.44(14) . . ?
O21 Si5 O23 107.72(14) . . ?
O16 Si5 O22 109.27(13) . . ?
O21 Si5 O22 113.93(14) . . ?
O23 Si5 O22 106.59(13) . . ?
O17 Si6 O24 108.68(14) . . ?
O17 Si6 O25 106.85(14) . . ?
O24 Si6 O25 113.25(15) . . ?
O17 Si6 O26 114.61(14) . . ?
O24 Si6 O26 106.41(14) . . ?
O25 Si6 O26 107.20(14) . . ?
O2 Fe1 O1 140.90(11) . . ?
O2 Fe1 O8 113.04(10) . . ?
O1 Fe1 O8 105.85(10) . . ?
O1 Ge1 O4 111.98(11) . . ?
O1 Ge1 O5 113.08(12) . . ?
O4 Ge1 O5 109.77(11) . . ?
O1 Ge1 O3 107.30(11) . . ?
O4 Ge1 O3 107.56(11) . . ?
O5 Ge1 O3 106.84(11) . . ?
O2 Ge2 O16 114.22(12) . . ?
O2 Ge2 O17 112.34(12) . . ?
O16 Ge2 O17 104.81(12) . . ?
O2 Ge2 O15 109.50(11) . . ?
O16 Ge2 O15 108.46(12) . . ?
O17 Ge2 O15 107.17(12) . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.048

