# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_mo_1THF_jfr99a_0m
_database_code_depnum_ccdc_archive 'CCDC 1826883'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H120 Ce O17.50 Si4'
_chemical_formula_weight         1301.97

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'

_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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   14.0472(3)
_cell_length_b                   14.0472(3)
_cell_length_c                   66.0924(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11294.4(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.275
_cell_measurement_theta_max      21.440

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             4188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.215
_exptl_absorpt_coefficient_mu    0.723
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_T_max  0.7170
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39183
_diffrn_reflns_av_unetI/netI     0.1405
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         3.440
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.512
_diffrn_measured_fraction_theta_full 0.605
_diffrn_reflns_Laue_measured_fraction_max 0.512
_diffrn_reflns_Laue_measured_fraction_full 0.605
_diffrn_reflns_point_group_measured_fraction_max 0.512
_diffrn_reflns_point_group_measured_fraction_full 0.605
_reflns_number_total             13555
_reflns_number_gt                10817
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.512
_reflns_Friedel_fraction_full    0.605

_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.
;

_vrf_PLAT029_mo_1THF_jfr99a_0m   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low 0.601 Why?  
RESPONSE: Reflections for low theta were of bad quality and diffuse 
          electron density appeared in that region.
;
_vrf_PLAT413_mo_1THF_jfr99a_0m   
;
PROBLEM: Short Inter XH3 .. XHn    H3A_1   ..H14A  .  1.72 Ang. Ang.  
RESPONSE: Atoms showed large thermal elopsides, especially H3A
          which belongs to a solvent molecule, a RIGU/SIMU 
          restrain was added. Symmetry related atoms show this close contact.
;
_vrf_PLAT602_mo_1THF_jfr99a_0m   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure  
RESPONSE: The complexes are very voluminous, and that causes 
          this voids.
;
_vrf_PLAT910_mo_1THF_jfr99a_0m   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).    127 Note  
RESPONSE: The crystals had not the best quality and was very
          sensitive, reflections for low theta were of bad quality,
		  a SHEL command was used.
;


_vrf_PLAT911_mo_1THF_jfr99a_0m   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600  4291 Report
RESPONSE: see PLAT029
;
_vrf_PLAT915_mo_1THF_jfr99a_0m   
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         30 %     
RESPONSE: see PLAT029
;

_vrf_PLAT342_mo_1THF_jfr99a_0m   
;
PROBLEM: Low Bond Precision on  C-C Bonds .  0.03074 Ang.  
RESPONSE: Atoms showed large thermal elopsides, a RIGU/SIMU
          restrain was added. This inaccuracy may cause the 
		  short contacts.
;
_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep/POV-Ray
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          'Refined as a 2-component inversion twin.,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)+(0.0455P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.400(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13555
_refine_ls_number_parameters     1343
_refine_ls_number_restraints     2192
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.005
_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
O1_1 O 0.775(2) 0.730(2) 0.2974(4) 0.229(8) Uani 1 1 d D U . A 1
C1_1 C 0.673(3) 0.718(3) 0.2923(7) 0.219(9) Uani 1 1 d D U . A 1
H1A_1 H 0.6653 0.7230 0.2775 0.263 Uiso 1 1 calc R U . A 1
H1B_1 H 0.6604 0.7732 0.2993 0.263 Uiso 1 1 calc R U . A 1
C2_1 C 0.602(2) 0.610(2) 0.2998(6) 0.207(9) Uani 1 1 d D U . A 1
H2A_1 H 0.5870 0.6104 0.3144 0.248 Uiso 1 1 calc R U . A 1
H2B_1 H 0.5321 0.5729 0.2922 0.248 Uiso 1 1 calc R U . A 1
C3_1 C 0.666(3) 0.558(2) 0.2962(6) 0.213(9) Uani 1 1 d D U . A 1
H3A_1 H 0.6429 0.4959 0.3057 0.255 Uiso 1 1 calc R U . A 1
H3B_1 H 0.6518 0.5279 0.2822 0.255 Uiso 1 1 calc R U . A 1
C4_1 C 0.779(3) 0.633(3) 0.2986(6) 0.216(9) Uani 1 1 d D U . A 1
H4A_1 H 0.8064 0.6247 0.3119 0.259 Uiso 1 1 calc R U . A 1
H4B_1 H 0.8232 0.6270 0.2876 0.259 Uiso 1 1 calc R U . A 1
C1 C 0.6929(13) 1.3192(13) 0.1943(3) 0.050(3) Uani 1 1 d . U . . .
C2 C 0.6467(15) 1.3057(16) 0.1730(3) 0.078(5) Uani 1 1 d . U . . .
H2A H 0.5809 1.3131 0.1732 0.117 Uiso 1 1 calc R U . . .
H2B H 0.6274 1.2329 0.1677 0.117 Uiso 1 1 calc R U . . .
H2C H 0.7021 1.3625 0.1641 0.117 Uiso 1 1 calc R U . . .
C3 C 0.7667(13) 1.2675(14) 0.1954(3) 0.059(5) Uani 1 1 d . U . . .
H3A H 0.8084 1.2891 0.2081 0.089 Uiso 1 1 calc R U . . .
H3B H 0.8178 1.2932 0.1840 0.089 Uiso 1 1 calc R U . . .
H3C H 0.7210 1.1872 0.1949 0.089 Uiso 1 1 calc R U . . .
C4 C 0.7605(14) 1.4393(12) 0.1996(3) 0.071(5) Uani 1 1 d . U . . .
H4A H 0.7890 1.4470 0.2134 0.106 Uiso 1 1 calc R U . . .
H4B H 0.7145 1.4734 0.1987 0.106 Uiso 1 1 calc R U . . .
H4C H 0.8220 1.4756 0.1901 0.106 Uiso 1 1 calc R U . . .
C5 C 0.7628(13) 1.3118(13) 0.2601(3) 0.043(3) Uani 1 1 d . U . . .
C6 C 0.8006(14) 1.2243(14) 0.2581(3) 0.065(5) Uani 1 1 d . U . . .
H6A H 0.7367 1.1521 0.2552 0.098 Uiso 1 1 calc R U . . .
H6B H 0.8349 1.2208 0.2707 0.098 Uiso 1 1 calc R U . . .
H6C H 0.8538 1.2453 0.2470 0.098 Uiso 1 1 calc R U . . .
C7 C 0.8577(14) 1.4298(12) 0.2625(3) 0.065(5) Uani 1 1 d . U . . .
H7A H 0.8361 1.4809 0.2569 0.098 Uiso 1 1 calc R U . . .
H7B H 0.9224 1.4383 0.2553 0.098 Uiso 1 1 calc R U . . .
H7C H 0.8752 1.4460 0.2769 0.098 Uiso 1 1 calc R U . . .
C8 C 0.6819(14) 1.2828(15) 0.2784(3) 0.056(5) Uani 1 1 d . U . . .
H8A H 0.6756 1.3471 0.2819 0.085 Uiso 1 1 calc R U . . .
H8B H 0.7101 1.2613 0.2900 0.085 Uiso 1 1 calc R U . . .
H8C H 0.6094 1.2218 0.2746 0.085 Uiso 1 1 calc R U . . .
C9 C 0.4605(12) 1.3203(11) 0.2424(3) 0.034(3) Uani 1 1 d . U . . .
C10 C 0.3911(12) 1.2913(13) 0.2612(3) 0.048(4) Uani 1 1 d . U . . .
H10A H 0.3337 1.2137 0.2607 0.073 Uiso 1 1 calc R U . . .
H10B H 0.3570 1.3373 0.2621 0.073 Uiso 1 1 calc R U . . .
H10C H 0.4376 1.3040 0.2731 0.073 Uiso 1 1 calc R U . . .
C11 C 0.5648(11) 1.4295(11) 0.2440(3) 0.046(4) Uani 1 1 d . U . . .
H11A H 0.6135 1.4381 0.2327 0.070 Uiso 1 1 calc R U . . .
H11B H 0.6017 1.4328 0.2568 0.070 Uiso 1 1 calc R U . . .
H11C H 0.5472 1.4888 0.2436 0.070 Uiso 1 1 calc R U . . .
C12 C 0.3918(14) 1.3196(12) 0.2245(3) 0.061(5) Uani 1 1 d . U . . .
H12A H 0.4378 1.3448 0.2123 0.091 Uiso 1 1 calc R U . . .
H12B H 0.3627 1.3688 0.2273 0.091 Uiso 1 1 calc R U . . .
H12C H 0.3306 1.2448 0.2223 0.091 Uiso 1 1 calc R U . . .
C13 C 0.4478(14) 1.2131(14) 0.3232(3) 0.058(4) Uani 1 1 d . U . . .
C14 C 0.5538(14) 1.3220(13) 0.3231(3) 0.074(5) Uani 1 1 d . U . . .
H14A H 0.5640 1.3567 0.3098 0.111 Uiso 1 1 calc R U . . .
H14B H 0.6155 1.3100 0.3259 0.111 Uiso 1 1 calc R U . . .
H14C H 0.5507 1.3700 0.3335 0.111 Uiso 1 1 calc R U . . .
C15 C 0.4418(17) 1.1571(15) 0.3438(3) 0.084(6) Uani 1 1 d . U . . .
H15A H 0.3699 1.0904 0.3452 0.126 Uiso 1 1 calc R U . . .
H15B H 0.4519 1.2079 0.3548 0.126 Uiso 1 1 calc R U . . .
H15C H 0.4999 1.1379 0.3444 0.126 Uiso 1 1 calc R U . . .
C16 C 0.3433(15) 1.2253(15) 0.3208(3) 0.073(6) Uani 1 1 d . U . . .
H16A H 0.2770 1.1532 0.3223 0.110 Uiso 1 1 calc R U . . .
H16B H 0.3437 1.2552 0.3073 0.110 Uiso 1 1 calc R U . . .
H16C H 0.3439 1.2753 0.3312 0.110 Uiso 1 1 calc R U . . .
C17 C 0.1880(18) 0.8564(19) 0.3185(4) 0.095(3) Uani 1 1 d . U . . .
C18 C 0.2448(16) 0.8164(16) 0.3343(3) 0.095(3) Uani 1 1 d . U . . .
H18A H 0.3044 0.8112 0.3276 0.143 Uiso 1 1 calc R U . . .
H18B H 0.1905 0.7440 0.3395 0.143 Uiso 1 1 calc R U . . .
H18C H 0.2748 0.8690 0.3455 0.143 Uiso 1 1 calc R U . . .
C19 C 0.1057(16) 0.8795(17) 0.3317(3) 0.095(3) Uani 1 1 d . U . . .
H19A H 0.0540 0.8862 0.3227 0.143 Uiso 1 1 calc R U . . .
H19B H 0.1479 0.9480 0.3393 0.143 Uiso 1 1 calc R U . . .
H19C H 0.0649 0.8185 0.3411 0.143 Uiso 1 1 calc R U . . .
C20 C 0.1278(17) 0.7776(16) 0.3015(3) 0.095(3) Uani 1 1 d . U . . .
H20A H 0.0963 0.8098 0.2925 0.143 Uiso 1 1 calc R U . . .
H20B H 0.0688 0.7085 0.3071 0.143 Uiso 1 1 calc R U . . .
H20C H 0.1792 0.7632 0.2939 0.143 Uiso 1 1 calc R U . . .
C21 C 0.5517(14) 0.9608(15) 0.3093(3) 0.055(4) Uani 1 1 d . U . . .
C22 C 0.6400(16) 1.0680(15) 0.3195(3) 0.085(6) Uani 1 1 d . U . . .
H22A H 0.6148 1.0742 0.3330 0.128 Uiso 1 1 calc R U . . .
H22B H 0.6524 1.1312 0.3112 0.128 Uiso 1 1 calc R U . . .
H22C H 0.7088 1.0665 0.3206 0.128 Uiso 1 1 calc R U . . .
C23 C 0.5787(17) 0.9534(17) 0.2882(3) 0.085(6) Uani 1 1 d . U . . .
H23A H 0.5311 0.8784 0.2833 0.128 Uiso 1 1 calc R U . . .
H23B H 0.6557 0.9719 0.2873 0.128 Uiso 1 1 calc R U . . .
H23C H 0.5675 1.0050 0.2800 0.128 Uiso 1 1 calc R U . . .
C24 C 0.5327(16) 0.8592(15) 0.3213(3) 0.078(6) Uani 1 1 d . U . . .
H24A H 0.4590 0.7977 0.3183 0.118 Uiso 1 1 calc R U . . .
H24B H 0.5390 0.8756 0.3358 0.118 Uiso 1 1 calc R U . . .
H24C H 0.5878 0.8394 0.3174 0.118 Uiso 1 1 calc R U . . .
C25 C 0.277(2) 0.6012(18) 0.2646(4) 0.110(4) Uani 1 1 d D U . . .
C26 C 0.1632(14) 0.5844(16) 0.2623(3) 0.110(4) Uani 1 1 d D U . . .
H26A H 0.1505 0.5951 0.2481 0.165 Uiso 1 1 calc R U . . .
H26B H 0.1558 0.6375 0.2708 0.165 Uiso 1 1 calc R U . . .
H26C H 0.1092 0.5096 0.2665 0.165 Uiso 1 1 calc R U . . .
C27 C 0.3355(16) 0.6874(14) 0.2831(3) 0.110(4) Uani 1 1 d D U . . .
H27A H 0.4140 0.7346 0.2802 0.165 Uiso 1 1 calc R U . . .
H27B H 0.3268 0.6466 0.2957 0.165 Uiso 1 1 calc R U . . .
H27C H 0.3012 0.7329 0.2847 0.165 Uiso 1 1 calc R U . . .
C28 C 0.2896(16) 0.5052(14) 0.2667(3) 0.110(4) Uani 1 1 d D U . . .
H28A H 0.3077 0.4863 0.2536 0.165 Uiso 1 1 calc R U . . .
H28B H 0.2208 0.4432 0.2717 0.165 Uiso 1 1 calc R U . . .
H28C H 0.3489 0.5213 0.2764 0.165 Uiso 1 1 calc R U . . .
C29 C 0.5520(13) 0.7919(14) 0.2196(3) 0.057(4) Uani 1 1 d . U . . .
C30 C 0.6116(13) 0.8429(15) 0.2001(3) 0.076(5) Uani 1 1 d . U . . .
H30A H 0.5801 0.7887 0.1892 0.114 Uiso 1 1 calc R U . . .
H30B H 0.6897 0.8664 0.2017 0.114 Uiso 1 1 calc R U . . .
H30C H 0.6037 0.9066 0.1968 0.114 Uiso 1 1 calc R U . . .
C31 C 0.6014(14) 0.8623(16) 0.2374(3) 0.078(5) Uani 1 1 d . U . . .
H31A H 0.5587 0.8246 0.2495 0.117 Uiso 1 1 calc R U . . .
H31B H 0.6011 0.9314 0.2356 0.117 Uiso 1 1 calc R U . . .
H31C H 0.6772 0.8780 0.2391 0.117 Uiso 1 1 calc R U . . .
C32 C 0.5535(14) 0.6899(14) 0.2215(3) 0.081(6) Uani 1 1 d . U . . .
H32A H 0.4955 0.6407 0.2309 0.121 Uiso 1 1 calc R U . . .
H32B H 0.6251 0.7053 0.2267 0.121 Uiso 1 1 calc R U . . .
H32C H 0.5409 0.6547 0.2082 0.121 Uiso 1 1 calc R U . . .
C33 C 0.1930(14) 0.5984(15) 0.2009(3) 0.064(4) Uani 1 1 d . U . . .
C34 C 0.2400(14) 0.5188(14) 0.2041(3) 0.083(6) Uani 1 1 d . U . . .
H34A H 0.3191 0.5583 0.2013 0.125 Uiso 1 1 calc R U . . .
H34B H 0.2031 0.4562 0.1948 0.125 Uiso 1 1 calc R U . . .
H34C H 0.2269 0.4923 0.2181 0.125 Uiso 1 1 calc R U . . .
C35 C 0.0735(13) 0.5326(14) 0.2018(3) 0.072(5) Uani 1 1 d . U . . .
H35A H 0.0425 0.5813 0.2028 0.108 Uiso 1 1 calc R U . . .
H35B H 0.0519 0.4844 0.2137 0.108 Uiso 1 1 calc R U . . .
H35C H 0.0458 0.4879 0.1895 0.108 Uiso 1 1 calc R U . . .
C36 C 0.2311(16) 0.6628(14) 0.1808(3) 0.083(6) Uani 1 1 d . U . . .
H36A H 0.2220 0.7275 0.1816 0.125 Uiso 1 1 calc R U . . .
H36B H 0.1869 0.6155 0.1696 0.125 Uiso 1 1 calc R U . . .
H36C H 0.3088 0.6864 0.1785 0.125 Uiso 1 1 calc R U . . .
C37 C -0.0174(13) 0.7911(12) 0.2307(3) 0.049(3) Uani 1 1 d . U . . .
C38 C -0.1442(12) 0.7194(14) 0.2315(3) 0.073(6) Uani 1 1 d . U . . .
H38A H -0.1707 0.7285 0.2447 0.109 Uiso 1 1 calc R U . . .
H38B H -0.1657 0.6420 0.2296 0.109 Uiso 1 1 calc R U . . .
H38C H -0.1766 0.7423 0.2208 0.109 Uiso 1 1 calc R U . . .
C39 C 0.0321(15) 0.8052(13) 0.2092(3) 0.068(5) Uani 1 1 d . U . . .
H39A H 0.1113 0.8572 0.2097 0.102 Uiso 1 1 calc R U . . .
H39B H -0.0030 0.8333 0.2000 0.102 Uiso 1 1 calc R U . . .
H39C H 0.0193 0.7339 0.2043 0.102 Uiso 1 1 calc R U . . .
C40 C 0.0314(15) 0.7361(14) 0.2447(3) 0.069(5) Uani 1 1 d . U . . .
H40A H 0.1116 0.7749 0.2432 0.104 Uiso 1 1 calc R U . . .
H40B H 0.0010 0.6590 0.2407 0.104 Uiso 1 1 calc R U . . .
H40C H 0.0122 0.7400 0.2588 0.104 Uiso 1 1 calc R U . . .
C41 C 0.0533(15) 1.1044(17) 0.2040(4) 0.074(3) Uani 1 1 d . U . . .
C42 C 0.0748(14) 1.0987(16) 0.1818(3) 0.074(3) Uani 1 1 d . U . . .
H42A H 0.0378 1.0217 0.1775 0.111 Uiso 1 1 calc R U . . .
H42B H 0.1541 1.1323 0.1795 0.111 Uiso 1 1 calc R U . . .
H42C H 0.0464 1.1385 0.1740 0.111 Uiso 1 1 calc R U . . .
C43 C 0.0897(14) 1.2191(16) 0.2102(3) 0.074(3) Uani 1 1 d . U . . .
H43A H 0.0852 1.2227 0.2249 0.111 Uiso 1 1 calc R U . . .
H43B H 0.0421 1.2431 0.2039 0.111 Uiso 1 1 calc R U . . .
H43C H 0.1658 1.2672 0.2058 0.111 Uiso 1 1 calc R U . . .
C44 C -0.0697(12) 1.0325(15) 0.2096(3) 0.074(3) Uani 1 1 d . U . . .
H44A H -0.0776 1.0285 0.2244 0.111 Uiso 1 1 calc R U . . .
H44B H -0.0981 0.9583 0.2041 0.111 Uiso 1 1 calc R U . . .
H44C H -0.1112 1.0651 0.2039 0.111 Uiso 1 1 calc R U . . .
C45 C 0.0425(12) 1.0820(12) 0.2716(3) 0.037(3) Uani 1 1 d . U . . .
C46 C -0.0822(12) 1.0241(14) 0.2683(3) 0.057(5) Uani 1 1 d . U . . .
H46A H -0.1038 0.9647 0.2584 0.086 Uiso 1 1 calc R U . . .
H46B H -0.1023 1.0772 0.2632 0.086 Uiso 1 1 calc R U . . .
H46C H -0.1201 0.9934 0.2811 0.086 Uiso 1 1 calc R U . . .
C47 C 0.0830(14) 1.2015(12) 0.2789(3) 0.059(5) Uani 1 1 d . U . . .
H47A H 0.1635 1.2431 0.2789 0.089 Uiso 1 1 calc R U . . .
H47B H 0.0560 1.2000 0.2926 0.089 Uiso 1 1 calc R U . . .
H47C H 0.0550 1.2368 0.2697 0.089 Uiso 1 1 calc R U . . .
C48 C 0.0806(14) 1.0249(14) 0.2858(3) 0.061(5) Uani 1 1 d . U . . .
H48A H 0.1611 1.0626 0.2857 0.092 Uiso 1 1 calc R U . . .
H48B H 0.0511 0.9485 0.2814 0.092 Uiso 1 1 calc R U . . .
H48C H 0.0546 1.0261 0.2995 0.092 Uiso 1 1 calc R U . . .
C49 C 0.4285(13) 0.9812(13) 0.1933(3) 0.047(3) Uani 1 1 d . U . . .
H49A H 0.4161 0.9080 0.1973 0.056 Uiso 1 1 calc R U . . .
H49B H 0.5078 1.0356 0.1945 0.056 Uiso 1 1 calc R U . . .
C50 C 0.3884(14) 0.9789(14) 0.1721(3) 0.058(4) Uani 1 1 d . U . . .
H50A H 0.4506 1.0274 0.1632 0.069 Uiso 1 1 calc R U . . .
H50B H 0.3530 0.9032 0.1666 0.069 Uiso 1 1 calc R U . . .
C51 C 0.3108(14) 1.0164(16) 0.1731(3) 0.063(4) Uani 1 1 d . U . . .
H51A H 0.2346 0.9540 0.1723 0.075 Uiso 1 1 calc R U . . .
H51B H 0.3231 1.0687 0.1620 0.075 Uiso 1 1 calc R U . . .
C52 C 0.3313(13) 1.0703(14) 0.1927(3) 0.045(3) Uani 1 1 d . U . . .
H52A H 0.3899 1.1482 0.1916 0.054 Uiso 1 1 calc R U . . .
H52B H 0.2638 1.0674 0.1979 0.054 Uiso 1 1 calc R U . . .
C53 C 0.9731(15) 0.5560(17) 0.1269(4) 0.084(3) Uani 1 1 d . U . . .
C54 C 0.9181(15) 0.4390(15) 0.1291(3) 0.084(3) Uani 1 1 d . U . . .
H54A H 0.8409 0.4114 0.1326 0.126 Uiso 1 1 calc R U . . .
H54B H 0.9536 0.4196 0.1398 0.126 Uiso 1 1 calc R U . . .
H54C H 0.9222 0.4059 0.1163 0.126 Uiso 1 1 calc R U . . .
C55 C 1.0956(14) 0.6126(15) 0.1227(3) 0.084(3) Uani 1 1 d . U . . .
H55A H 1.1299 0.6901 0.1266 0.126 Uiso 1 1 calc R U . . .
H55B H 1.1077 0.6072 0.1082 0.126 Uiso 1 1 calc R U . . .
H55C H 1.1282 0.5769 0.1306 0.126 Uiso 1 1 calc R U . . .
C56 C 0.9645(15) 0.6006(16) 0.1478(4) 0.084(3) Uani 1 1 d . U . . .
H56A H 1.0071 0.6811 0.1477 0.126 Uiso 1 1 calc R U . . .
H56B H 0.9936 0.5725 0.1582 0.126 Uiso 1 1 calc R U . . .
H56C H 0.8873 0.5764 0.1507 0.126 Uiso 1 1 calc R U . . .
C57 C 1.0055(18) 0.6164(17) 0.0636(4) 0.080(3) Uani 1 1 d . U . . .
C58 C 1.1173(15) 0.6322(15) 0.0571(3) 0.080(3) Uani 1 1 d . U . . .
H58A H 1.1751 0.7073 0.0603 0.121 Uiso 1 1 calc R U . . .
H58B H 1.1167 0.6197 0.0425 0.121 Uiso 1 1 calc R U . . .
H58C H 1.1315 0.5797 0.0643 0.121 Uiso 1 1 calc R U . . .
C59 C 0.9257(16) 0.5003(15) 0.0644(3) 0.080(3) Uani 1 1 d . U . . .
H59A H 0.8514 0.4900 0.0640 0.121 Uiso 1 1 calc R U . . .
H59B H 0.9355 0.4690 0.0769 0.121 Uiso 1 1 calc R U . . .
H59C H 0.9362 0.4632 0.0527 0.121 Uiso 1 1 calc R U . . .
C60 C 0.9780(16) 0.6735(15) 0.0457(3) 0.080(3) Uani 1 1 d . U . . .
H60A H 0.8992 0.6486 0.0458 0.121 Uiso 1 1 calc R U . . .
H60B H 0.9979 0.6540 0.0328 0.121 Uiso 1 1 calc R U . . .
H60C H 1.0199 0.7535 0.0475 0.121 Uiso 1 1 calc R U . . .
C61 C 1.1055(13) 0.9058(13) 0.1058(3) 0.052(4) Uani 1 1 d . U . . .
C62 C 1.2115(12) 0.9103(13) 0.1029(3) 0.067(5) Uani 1 1 d . U . . .
H62A H 1.2144 0.8845 0.0892 0.100 Uiso 1 1 calc R U . . .
H62B H 1.2191 0.8631 0.1129 0.100 Uiso 1 1 calc R U . . .
H62C H 1.2715 0.9861 0.1046 0.100 Uiso 1 1 calc R U . . .
C63 C 1.1072(16) 0.9744(15) 0.1225(3) 0.092(6) Uani 1 1 d . U . . .
H63A H 1.0533 0.9979 0.1199 0.139 Uiso 1 1 calc R U . . .
H63B H 1.1807 1.0392 0.1236 0.139 Uiso 1 1 calc R U . . .
H63C H 1.0887 0.9322 0.1351 0.139 Uiso 1 1 calc R U . . .
C64 C 1.0699(14) 0.9401(14) 0.0869(3) 0.065(5) Uani 1 1 d . U . . .
H64A H 0.9938 0.9237 0.0885 0.097 Uiso 1 1 calc R U . . .
H64B H 1.0749 0.8997 0.0752 0.097 Uiso 1 1 calc R U . . .
H64C H 1.1179 1.0192 0.0847 0.097 Uiso 1 1 calc R U . . .
C65 C 0.4895(14) 0.8081(16) 0.1019(4) 0.078(3) Uani 1 1 d . U . . .
C66 C 0.4500(14) 0.7501(15) 0.1210(3) 0.078(3) Uani 1 1 d . U . . .
H66A H 0.4866 0.8013 0.1322 0.117 Uiso 1 1 calc R U . . .
H66B H 0.4664 0.6901 0.1217 0.117 Uiso 1 1 calc R U . . .
H66C H 0.3704 0.7199 0.1220 0.117 Uiso 1 1 calc R U . . .
C67 C 0.4196(14) 0.7294(15) 0.0862(3) 0.078(3) Uani 1 1 d . U . . .
H67A H 0.4411 0.7642 0.0729 0.117 Uiso 1 1 calc R U . . .
H67B H 0.3425 0.7071 0.0888 0.117 Uiso 1 1 calc R U . . .
H67C H 0.4285 0.6646 0.0866 0.117 Uiso 1 1 calc R U . . .
C68 C 0.4851(13) 0.9106(14) 0.1023(3) 0.078(3) Uani 1 1 d . U . . .
H68A H 0.5563 0.9714 0.1067 0.117 Uiso 1 1 calc R U . . .
H68B H 0.4278 0.9026 0.1118 0.117 Uiso 1 1 calc R U . . .
H68C H 0.4681 0.9261 0.0887 0.117 Uiso 1 1 calc R U . . .
C69 C 0.7796(15) 1.0636(13) 0.1383(3) 0.052(3) Uani 1 1 d . U . . .
C70 C 0.7645(18) 1.0268(15) 0.1597(3) 0.078(5) Uani 1 1 d . U . . .
H70A H 0.6866 0.9930 0.1634 0.117 Uiso 1 1 calc R U . . .
H70B H 0.8080 1.0903 0.1685 0.117 Uiso 1 1 calc R U . . .
H70C H 0.7889 0.9730 0.1615 0.117 Uiso 1 1 calc R U . . .
C71 C 0.8986(15) 1.1279(15) 0.1317(3) 0.073(5) Uani 1 1 d . U . . .
H71A H 0.9021 1.1492 0.1175 0.110 Uiso 1 1 calc R U . . .
H71B H 0.9326 1.0820 0.1332 0.110 Uiso 1 1 calc R U . . .
H71C H 0.9380 1.1939 0.1400 0.110 Uiso 1 1 calc R U . . .
C72 C 0.7221(15) 1.1294(13) 0.1352(3) 0.064(5) Uani 1 1 d . U . . .
H72A H 0.7351 1.1584 0.1214 0.096 Uiso 1 1 calc R U . . .
H72B H 0.7509 1.1905 0.1449 0.096 Uiso 1 1 calc R U . . .
H72C H 0.6429 1.0818 0.1374 0.096 Uiso 1 1 calc R U . . .
C73 C 0.7732(15) 1.0970(13) 0.0717(3) 0.046(3) Uani 1 1 d . U . . .
C74 C 0.8941(14) 1.1333(14) 0.0701(3) 0.069(5) Uani 1 1 d . U . . .
H74A H 0.9055 1.0723 0.0740 0.104 Uiso 1 1 calc R U . . .
H74B H 0.9364 1.1957 0.0792 0.104 Uiso 1 1 calc R U . . .
H74C H 0.9188 1.1553 0.0562 0.104 Uiso 1 1 calc R U . . .
C75 C 0.7588(17) 1.1955(14) 0.0722(3) 0.076(6) Uani 1 1 d . U . . .
H75A H 0.6811 1.1719 0.0745 0.115 Uiso 1 1 calc R U . . .
H75B H 0.7827 1.2346 0.0593 0.115 Uiso 1 1 calc R U . . .
H75C H 0.8031 1.2445 0.0832 0.115 Uiso 1 1 calc R U . . .
C76 C 0.7042(17) 1.0097(15) 0.0564(3) 0.072(5) Uani 1 1 d . U . . .
H76A H 0.6262 0.9819 0.0592 0.108 Uiso 1 1 calc R U . . .
H76B H 0.7198 0.9492 0.0573 0.108 Uiso 1 1 calc R U . . .
H76C H 0.7219 1.0415 0.0428 0.108 Uiso 1 1 calc R U . . .
C77 C 0.5031(15) 0.7541(15) 0.0174(3) 0.060(4) Uani 1 1 d . U . . .
C78 C 0.3946(14) 0.6598(15) 0.0239(3) 0.078(5) Uani 1 1 d . U . . .
H78A H 0.3827 0.6679 0.0383 0.117 Uiso 1 1 calc R U . . .
H78B H 0.3944 0.5907 0.0218 0.117 Uiso 1 1 calc R U . . .
H78C H 0.3357 0.6593 0.0159 0.117 Uiso 1 1 calc R U . . .
C79 C 0.5260(18) 0.7305(19) -0.0023(3) 0.098(6) Uani 1 1 d . U . . .
H79A H 0.5687 0.7993 -0.0098 0.147 Uiso 1 1 calc R U . . .
H79B H 0.4569 0.6835 -0.0094 0.147 Uiso 1 1 calc R U . . .
H79C H 0.5684 0.6926 -0.0013 0.147 Uiso 1 1 calc R U . . .
C80 C 0.5007(15) 0.8638(14) 0.0184(3) 0.076(6) Uani 1 1 d . U . . .
H80A H 0.5727 0.9251 0.0145 0.114 Uiso 1 1 calc R U . . .
H80B H 0.4837 0.8755 0.0323 0.114 Uiso 1 1 calc R U . . .
H80C H 0.4443 0.8599 0.0092 0.114 Uiso 1 1 calc R U . . .
C81 C 0.6058(17) 0.5027(15) 0.0153(3) 0.067(4) Uani 1 1 d . U . . .
C82 C 0.6566(19) 0.5457(17) -0.0043(3) 0.106(7) Uani 1 1 d . U . . .
H82A H 0.6114 0.5680 -0.0120 0.159 Uiso 1 1 calc R U . . .
H82B H 0.6626 0.4886 -0.0118 0.159 Uiso 1 1 calc R U . . .
H82C H 0.7301 0.6094 -0.0023 0.159 Uiso 1 1 calc R U . . .
C83 C 0.4954(16) 0.4049(16) 0.0110(3) 0.104(7) Uani 1 1 d . U . . .
H83A H 0.4596 0.3701 0.0238 0.156 Uiso 1 1 calc R U . . .
H83B H 0.5044 0.3522 0.0027 0.156 Uiso 1 1 calc R U . . .
H83C H 0.4499 0.4285 0.0037 0.156 Uiso 1 1 calc R U . . .
C84 C 0.6814(19) 0.4801(19) 0.0277(3) 0.108(6) Uani 1 1 d . U . . .
H84A H 0.6594 0.4722 0.0419 0.162 Uiso 1 1 calc R U . . .
H84B H 0.7569 0.5413 0.0262 0.162 Uiso 1 1 calc R U . . .
H84C H 0.6774 0.4121 0.0229 0.162 Uiso 1 1 calc R U . . .
C85 C 0.8639(15) 0.8604(14) 0.0208(3) 0.055(4) Uani 1 1 d . U . . .
C86 C 0.9187(13) 0.9051(14) 0.0401(3) 0.055(5) Uani 1 1 d . U . . .
H86A H 0.9447 0.8575 0.0457 0.083 Uiso 1 1 calc R U . . .
H86B H 0.8669 0.9087 0.0496 0.083 Uiso 1 1 calc R U . . .
H86C H 0.9815 0.9791 0.0380 0.083 Uiso 1 1 calc R U . . .
C87 C 0.8396(14) 0.9461(13) 0.0121(3) 0.065(5) Uani 1 1 d . U . . .
H87A H 0.7966 0.9177 -0.0004 0.097 Uiso 1 1 calc R U . . .
H87B H 0.9088 1.0134 0.0091 0.097 Uiso 1 1 calc R U . . .
H87C H 0.7976 0.9624 0.0220 0.097 Uiso 1 1 calc R U . . .
C88 C 0.9422(14) 0.8468(14) 0.0066(3) 0.067(5) Uani 1 1 d . U . . .
H88A H 0.9025 0.8079 -0.0057 0.100 Uiso 1 1 calc R U . . .
H88B H 0.9710 0.8044 0.0134 0.100 Uiso 1 1 calc R U . . .
H88C H 1.0034 0.9194 0.0029 0.100 Uiso 1 1 calc R U . . .
C89 C 0.5463(13) 0.3248(13) 0.1037(3) 0.052(3) Uani 1 1 d . U . . .
C90 C 0.4961(14) 0.2029(13) 0.1069(3) 0.078(6) Uani 1 1 d . U . . .
H90A H 0.4467 0.1633 0.0956 0.117 Uiso 1 1 calc R U . . .
H90B H 0.4545 0.1819 0.1196 0.117 Uiso 1 1 calc R U . . .
H90C H 0.5545 0.1841 0.1076 0.117 Uiso 1 1 calc R U . . .
C91 C 0.6133(15) 0.3835(16) 0.1210(3) 0.081(5) Uani 1 1 d . U . . .
H91A H 0.6303 0.4601 0.1205 0.122 Uiso 1 1 calc R U . . .
H91B H 0.6818 0.3811 0.1206 0.122 Uiso 1 1 calc R U . . .
H91C H 0.5731 0.3489 0.1334 0.122 Uiso 1 1 calc R U . . .
C92 C 0.6213(14) 0.3673(15) 0.0854(3) 0.068(5) Uani 1 1 d . U . . .
H92A H 0.6604 0.4478 0.0854 0.102 Uiso 1 1 calc R U . . .
H92B H 0.5774 0.3398 0.0730 0.102 Uiso 1 1 calc R U . . .
H92C H 0.6746 0.3418 0.0860 0.102 Uiso 1 1 calc R U . . .
C93 C 0.2843(14) 0.3792(13) 0.0738(3) 0.053(3) Uani 1 1 d . U . . .
C94 C 0.2206(14) 0.2552(12) 0.0769(3) 0.078(6) Uani 1 1 d . U . . .
H94A H 0.2701 0.2308 0.0822 0.116 Uiso 1 1 calc R U . . .
H94B H 0.1901 0.2190 0.0639 0.116 Uiso 1 1 calc R U . . .
H94C H 0.1607 0.2360 0.0865 0.116 Uiso 1 1 calc R U . . .
C95 C 0.2023(12) 0.4178(13) 0.0705(3) 0.060(5) Uani 1 1 d . U . . .
H95A H 0.2321 0.4923 0.0760 0.090 Uiso 1 1 calc R U . . .
H95B H 0.1333 0.3680 0.0775 0.090 Uiso 1 1 calc R U . . .
H95C H 0.1882 0.4182 0.0560 0.090 Uiso 1 1 calc R U . . .
C96 C 0.3697(15) 0.4183(16) 0.0603(3) 0.077(5) Uani 1 1 d . U . . .
H96A H 0.4038 0.4983 0.0593 0.116 Uiso 1 1 calc R U . . .
H96B H 0.3419 0.3850 0.0470 0.116 Uiso 1 1 calc R U . . .
H96C H 0.4244 0.3994 0.0650 0.116 Uiso 1 1 calc R U . . .
C97 C 0.3362(15) 0.3999(14) 0.1427(3) 0.058(4) Uani 1 1 d . U . . .
C98 C 0.2806(16) 0.2769(13) 0.1364(3) 0.088(6) Uani 1 1 d . U . . .
H98A H 0.2492 0.2678 0.1228 0.132 Uiso 1 1 calc R U . . .
H98B H 0.2220 0.2322 0.1461 0.132 Uiso 1 1 calc R U . . .
H98C H 0.3354 0.2532 0.1364 0.132 Uiso 1 1 calc R U . . .
C99 C 0.3906(15) 0.4269(16) 0.1635(3) 0.081(5) Uani 1 1 d . U . . .
H99A H 0.4497 0.4091 0.1637 0.121 Uiso 1 1 calc R U . . .
H99B H 0.3359 0.3837 0.1738 0.121 Uiso 1 1 calc R U . . .
H99C H 0.4213 0.5054 0.1662 0.121 Uiso 1 1 calc R U . . .
C100 C 0.2547(15) 0.4340(16) 0.1413(3) 0.081(6) Uani 1 1 d . U . . .
H10D H 0.2882 0.5117 0.1451 0.121 Uiso 1 1 calc R U . . .
H10E H 0.1937 0.3895 0.1505 0.121 Uiso 1 1 calc R U . . .
H10F H 0.2270 0.4239 0.1274 0.121 Uiso 1 1 calc R U . . .
C101 C 0.6396(15) 0.6792(15) 0.1441(3) 0.070(4) Uani 1 1 d . U . . .
H10G H 0.5740 0.6089 0.1401 0.084 Uiso 1 1 calc R U . . .
H10H H 0.6166 0.7342 0.1467 0.084 Uiso 1 1 calc R U . . .
C102 C 0.6945(17) 0.6631(16) 0.1632(4) 0.090(5) Uani 1 1 d . U . . .
H10I H 0.6599 0.6692 0.1758 0.107 Uiso 1 1 calc R U . . .
H10J H 0.6926 0.5917 0.1630 0.107 Uiso 1 1 calc R U . . .
C103 C 0.8113(15) 0.7599(15) 0.1606(3) 0.078(5) Uani 1 1 d . U . . .
H10K H 0.8229 0.8211 0.1696 0.093 Uiso 1 1 calc R U . . .
H10L H 0.8655 0.7372 0.1643 0.093 Uiso 1 1 calc R U . . .
C104 C 0.8257(13) 0.7955(13) 0.1393(3) 0.052(4) Uani 1 1 d . U . . .
H10M H 0.8890 0.7934 0.1333 0.062 Uiso 1 1 calc R U . . .
H10N H 0.8389 0.8715 0.1383 0.062 Uiso 1 1 calc R U . . .
Si1 Si 0.5909(3) 1.2261(3) 0.23176(7) 0.0239(12) Uani 1 1 d . U . . .
Si2 Si 0.3856(4) 1.0172(3) 0.30061(9) 0.0319(12) Uani 1 1 d . U . . .
Si3 Si 0.3377(3) 0.7397(3) 0.23128(8) 0.0293(12) Uani 1 1 d . U . . .
Si4 Si 0.1103(3) 1.0154(3) 0.23672(8) 0.0250(12) Uani 1 1 d . U . . .
Si5 Si 0.9474(3) 0.6844(3) 0.09832(8) 0.0306(12) Uani 1 1 d . U . . .
Si6 Si 0.7195(3) 0.9379(3) 0.10319(8) 0.0269(12) Uani 1 1 d . U . . .
Si7 Si 0.6550(4) 0.7021(4) 0.03491(8) 0.0313(12) Uani 1 1 d . U . . .
Si8 Si 0.4457(3) 0.4509(3) 0.10512(8) 0.0271(12) Uani 1 1 d . U . . .
Ce1 Ce 0.37186(7) 1.00952(6) 0.24436(2) 0.0192(3) Uani 1 1 d . U . . .
Ce2 Ce 0.70129(6) 0.70978(6) 0.09053(2) 0.0175(3) Uani 1 1 d . U . . .
O1 O 0.6008(7) 1.2632(7) 0.20794(17) 0.038(2) Uani 1 1 d . U . . .
O2 O 0.5467(6) 1.0999(6) 0.23572(14) 0.024(2) Uani 1 1 d . U . . .
O3 O 0.4823(6) 1.2290(6) 0.24066(15) 0.024(2) Uani 1 1 d . U . . .
O4 O 0.7077(7) 1.3117(7) 0.24157(17) 0.034(2) Uani 1 1 d . U . . .
O5 O 0.3787(8) 1.0134(7) 0.27639(19) 0.025(2) Uani 1 1 d . U . . .
O6 O 0.4510(8) 1.1487(7) 0.30611(16) 0.039(3) Uani 1 1 d . U . . .
O7 O 0.4421(8) 0.9517(8) 0.31010(16) 0.041(3) Uani 1 1 d . U . . .
O8 O 0.2653(9) 0.9635(9) 0.3109(2) 0.056(3) Uani 1 1 d . U . . .
O9 O 0.3384(7) 0.8471(6) 0.23944(16) 0.032(2) Uani 1 1 d . U . . .
O10 O 0.3407(9) 0.6573(9) 0.24828(19) 0.057(3) Uani 1 1 d . U . . .
O11 O 0.4414(8) 0.7719(8) 0.21601(17) 0.052(3) Uani 1 1 d . U . . .
O12 O 0.2278(8) 0.6751(8) 0.21731(19) 0.054(3) Uani 1 1 d . U . . .
O13 O 0.2225(6) 1.0137(6) 0.24015(15) 0.021(2) Uani 1 1 d . U . . .
O14 O 0.0889(8) 1.0954(7) 0.25098(18) 0.039(2) Uani 1 1 d . U . . .
O15 O 0.0043(7) 0.8925(7) 0.23910(16) 0.030(2) Uani 1 1 d . U . . .
O16 O 0.1192(7) 1.0676(8) 0.21448(18) 0.043(2) Uani 1 1 d . U . . .
O17 O 0.3639(8) 1.0125(8) 0.2055(2) 0.038(2) Uani 1 1 d . U . . .
O18 O 0.8303(6) 0.6752(6) 0.09122(14) 0.019(2) Uani 1 1 d . U . . .
O19 O 0.9128(7) 0.5796(8) 0.11316(17) 0.046(3) Uani 1 1 d . U . . .
O20 O 1.0193(7) 0.6841(8) 0.07942(18) 0.043(2) Uani 1 1 d . U . . .
O21 O 1.0224(7) 0.7935(7) 0.11102(16) 0.042(2) Uani 1 1 d . U . . .
O22 O 0.7920(7) 0.8865(6) 0.09584(14) 0.023(2) Uani 1 1 d . U . . .
O23 O 0.5991(7) 0.8273(7) 0.09872(17) 0.041(2) Uani 1 1 d . U . . .
O24 O 0.7231(8) 0.9628(7) 0.12678(17) 0.036(2) Uani 1 1 d . U . . .
O25 O 0.7397(8) 1.0468(7) 0.09179(17) 0.034(2) Uani 1 1 d . U . . .
O26 O 0.6775(7) 0.7057(7) 0.05872(19) 0.022(2) Uani 1 1 d . U . . .
O27 O 0.5883(8) 0.7654(8) 0.03197(17) 0.044(3) Uani 1 1 d . U . . .
O28 O 0.5835(8) 0.5820(8) 0.02583(17) 0.044(3) Uani 1 1 d . U . . .
O29 O 0.7708(8) 0.7587(8) 0.02206(17) 0.042(3) Uani 1 1 d . U . . .
O30 O 0.5524(7) 0.5641(6) 0.09874(15) 0.025(2) Uani 1 1 d . U . . .
O31 O 0.4597(7) 0.3456(7) 0.10058(16) 0.037(2) Uani 1 1 d . U . . .
O32 O 0.3362(7) 0.4291(8) 0.09370(18) 0.047(3) Uani 1 1 d . U . . .
O33 O 0.4270(8) 0.4619(7) 0.12919(18) 0.041(2) Uani 1 1 d . U . . .
O34 O 0.7204(8) 0.7164(8) 0.12849(19) 0.037(2) Uani 1 1 d . 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
O1_1 C4_1 1.39(3) . ?
O1_1 C1_1 1.39(3) . ?
C1_1 C2_1 1.427(18) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 C3_1 1.423(17) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.408(18) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C1 O1 1.443(17) . ?
C1 C4 1.51(2) . ?
C1 C2 1.53(2) . ?
C1 C3 1.54(2) . ?
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 O4 1.448(19) . ?
C5 C7 1.53(2) . ?
C5 C8 1.57(2) . ?
C5 C6 1.57(2) . ?
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 O3 1.465(15) . ?
C9 C11 1.505(19) . ?
C9 C10 1.51(2) . ?
C9 C12 1.52(2) . ?
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 O6 1.460(19) . ?
C13 C14 1.51(2) . ?
C13 C15 1.55(2) . ?
C13 C16 1.57(2) . ?
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 O8 1.44(2) . ?
C17 C20 1.51(3) . ?
C17 C18 1.58(3) . ?
C17 C19 1.60(3) . ?
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 C23 1.46(2) . ?
C21 O7 1.481(18) . ?
C21 C24 1.53(2) . ?
C21 C22 1.55(2) . ?
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 O10 1.37(2) . ?
C25 C28 1.45(2) . ?
C25 C26 1.50(3) . ?
C25 C27 1.63(3) . ?
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 C32 1.45(2) . ?
C29 O11 1.454(18) . ?
C29 C31 1.47(2) . ?
C29 C30 1.51(2) . ?
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 O12 1.434(19) . ?
C33 C35 1.46(2) . ?
C33 C36 1.54(3) . ?
C33 C34 1.57(2) . ?
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 . ?
C37 O15 1.412(17) . ?
C37 C38 1.55(2) . ?
C37 C39 1.55(2) . ?
C37 C40 1.56(2) . ?
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 . ?
C41 O16 1.443(18) . ?
C41 C43 1.48(3) . ?
C41 C42 1.51(3) . ?
C41 C44 1.55(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O14 1.484(18) . ?
C45 C48 1.50(2) . ?
C45 C46 1.53(2) . ?
C45 C47 1.56(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O17 1.438(18) . ?
C49 C50 1.50(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.43(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.45(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O17 1.400(18) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O19 1.391(19) . ?
C53 C54 1.43(2) . ?
C53 C55 1.52(2) . ?
C53 C56 1.55(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 O20 1.36(2) . ?
C57 C59 1.45(2) . ?
C57 C58 1.53(3) . ?
C57 C60 1.58(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.46(2) . ?
C61 O21 1.459(17) . ?
C61 C62 1.47(2) . ?
C61 C64 1.51(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 O23 1.439(18) . ?
C65 C66 1.46(3) . ?
C65 C68 1.47(2) . ?
C65 C67 1.47(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 O24 1.447(18) . ?
C69 C70 1.48(2) . ?
C69 C71 1.51(2) . ?
C69 C72 1.52(2) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 O25 1.464(19) . ?
C73 C75 1.50(2) . ?
C73 C76 1.51(2) . ?
C73 C74 1.51(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.42(2) . ?
C77 O27 1.482(18) . ?
C77 C78 1.50(2) . ?
C77 C80 1.56(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.46(3) . ?
C81 O28 1.474(18) . ?
C81 C83 1.50(2) . ?
C81 C84 1.49(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 O29 1.375(18) . ?
C85 C86 1.46(2) . ?
C85 C87 1.52(2) . ?
C85 C88 1.53(2) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 O31 1.402(16) . ?
C89 C91 1.45(2) . ?
C89 C90 1.51(2) . ?
C89 C92 1.52(2) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C96 1.37(2) . ?
C93 O32 1.49(2) . ?
C93 C95 1.52(2) . ?
C93 C94 1.52(2) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 O33 1.439(18) . ?
C97 C100 1.45(2) . ?
C97 C99 1.52(2) . ?
C97 C98 1.55(2) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 O34 1.42(2) . ?
C101 C102 1.56(3) . ?
C101 H10G 0.9900 . ?
C101 H10H 0.9900 . ?
C102 C103 1.53(2) . ?
C102 H10I 0.9900 . ?
C102 H10J 0.9900 . ?
C103 C104 1.48(2) . ?
C103 H10K 0.9900 . ?
C103 H10L 0.9900 . ?
C104 O34 1.514(18) . ?
C104 H10M 0.9900 . ?
C104 H10N 0.9900 . ?
Si1 O2 1.581(9) . ?
Si1 O4 1.608(10) . ?
Si1 O1 1.642(11) . ?
Si1 O3 1.654(9) . ?
Si1 Ce1 3.171(4) . ?
Si2 O5 1.603(13) . ?
Si2 O7 1.612(10) . ?
Si2 O8 1.617(12) . ?
Si2 O6 1.641(10) . ?
Si3 O9 1.598(9) . ?
Si3 O10 1.628(12) . ?
Si3 O12 1.631(11) . ?
Si3 O11 1.639(11) . ?
Si4 O13 1.605(9) . ?
Si4 O14 1.605(11) . ?
Si4 O16 1.620(12) . ?
Si4 O15 1.628(9) . ?
Si5 O21 1.597(10) . ?
Si5 O20 1.608(12) . ?
Si5 O19 1.628(11) . ?
Si5 O18 1.652(9) . ?
Si6 O22 1.591(9) . ?
Si6 O24 1.593(11) . ?
Si6 O25 1.598(10) . ?
Si6 O23 1.654(10) . ?
Si6 Ce2 3.196(4) . ?
Si7 O28 1.588(11) . ?
Si7 O27 1.593(10) . ?
Si7 O26 1.601(12) . ?
Si7 O29 1.645(11) . ?
Si8 O32 1.599(10) . ?
Si8 O30 1.603(9) . ?
Si8 O31 1.613(9) . ?
Si8 O33 1.632(11) . ?
Ce1 O9 2.112(8) . ?
Ce1 O5 2.118(13) . ?
Ce1 O13 2.146(8) . ?
Ce1 O2 2.203(8) . ?
Ce1 O17 2.573(14) . ?
Ce1 O3 2.681(8) . ?
Ce2 O18 2.098(8) . ?
Ce2 O26 2.125(12) . ?
Ce2 O30 2.140(8) . ?
Ce2 O22 2.179(8) . ?
Ce2 O34 2.520(13) . ?
Ce2 O23 2.729(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
C4_1 O1_1 C1_1 116(3) . . ?
O1_1 C1_1 C2_1 100(2) . . ?
O1_1 C1_1 H1A_1 111.8 . . ?
C2_1 C1_1 H1A_1 111.8 . . ?
O1_1 C1_1 H1B_1 111.8 . . ?
C2_1 C1_1 H1B_1 111.8 . . ?
H1A_1 C1_1 H1B_1 109.6 . . ?
C3_1 C2_1 C1_1 102(2) . . ?
C3_1 C2_1 H2A_1 111.4 . . ?
C1_1 C2_1 H2A_1 111.4 . . ?
C3_1 C2_1 H2B_1 111.4 . . ?
C1_1 C2_1 H2B_1 111.4 . . ?
H2A_1 C2_1 H2B_1 109.2 . . ?
C4_1 C3_1 C2_1 111(2) . . ?
C4_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C4_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 108.1 . . ?
O1_1 C4_1 C3_1 98(2) . . ?
O1_1 C4_1 H4A_1 112.1 . . ?
C3_1 C4_1 H4A_1 112.1 . . ?
O1_1 C4_1 H4B_1 112.1 . . ?
C3_1 C4_1 H4B_1 112.1 . . ?
H4A_1 C4_1 H4B_1 109.7 . . ?
O1 C1 C4 111.0(15) . . ?
O1 C1 C2 107.5(14) . . ?
C4 C1 C2 110.1(15) . . ?
O1 C1 C3 110.2(13) . . ?
C4 C1 C3 108.8(14) . . ?
C2 C1 C3 109.3(16) . . ?
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 . . ?
O4 C5 C7 105.3(13) . . ?
O4 C5 C8 109.5(13) . . ?
C7 C5 C8 109.1(14) . . ?
O4 C5 C6 108.5(13) . . ?
C7 C5 C6 113.9(14) . . ?
C8 C5 C6 110.3(15) . . ?
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 . . ?
O3 C9 C11 112.0(11) . . ?
O3 C9 C10 102.5(12) . . ?
C11 C9 C10 112.6(13) . . ?
O3 C9 C12 110.1(12) . . ?
C11 C9 C12 110.7(13) . . ?
C10 C9 C12 108.6(14) . . ?
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 . . ?
O6 C13 C14 107.7(15) . . ?
O6 C13 C15 112.0(15) . . ?
C14 C13 C15 107.0(16) . . ?
O6 C13 C16 108.0(14) . . ?
C14 C13 C16 113.0(14) . . ?
C15 C13 C16 109.1(16) . . ?
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 . . ?
O8 C17 C20 111(2) . . ?
O8 C17 C18 110.7(18) . . ?
C20 C17 C18 115(2) . . ?
O8 C17 C19 102.8(17) . . ?
C20 C17 C19 110.9(19) . . ?
C18 C17 C19 105(2) . . ?
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 . . ?
C23 C21 O7 109.0(16) . . ?
C23 C21 C24 110.9(17) . . ?
O7 C21 C24 102.2(14) . . ?
C23 C21 C22 111.9(17) . . ?
O7 C21 C22 111.2(15) . . ?
C24 C21 C22 111.2(17) . . ?
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 . . ?
O10 C25 C28 105(2) . . ?
O10 C25 C26 110(2) . . ?
C28 C25 C26 118.6(18) . . ?
O10 C25 C27 102.9(19) . . ?
C28 C25 C27 111.4(18) . . ?
C26 C25 C27 107.2(16) . . ?
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 . . ?
C32 C29 O11 111.5(13) . . ?
C32 C29 C31 111.2(18) . . ?
O11 C29 C31 111.1(14) . . ?
C32 C29 C30 105.3(15) . . ?
O11 C29 C30 103.7(15) . . ?
C31 C29 C30 113.7(16) . . ?
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 . . ?
O12 C33 C35 107.2(15) . . ?
O12 C33 C36 108.8(15) . . ?
C35 C33 C36 111.2(17) . . ?
O12 C33 C34 109.0(15) . . ?
C35 C33 C34 107.7(15) . . ?
C36 C33 C34 112.8(16) . . ?
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 . . ?
O15 C37 C38 103.9(13) . . ?
O15 C37 C39 112.0(13) . . ?
C38 C37 C39 114.2(16) . . ?
O15 C37 C40 109.9(15) . . ?
C38 C37 C40 107.7(14) . . ?
C39 C37 C40 108.9(15) . . ?
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 . . ?
O16 C41 C43 108.9(16) . . ?
O16 C41 C42 105.4(16) . . ?
C43 C41 C42 110.8(16) . . ?
O16 C41 C44 111.0(15) . . ?
C43 C41 C44 108.0(18) . . ?
C42 C41 C44 112.7(17) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O14 C45 C48 113.0(13) . . ?
O14 C45 C46 104.3(14) . . ?
C48 C45 C46 115.2(14) . . ?
O14 C45 C47 104.3(12) . . ?
C48 C45 C47 110.5(15) . . ?
C46 C45 C47 108.7(12) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O17 C49 C50 104.1(13) . . ?
O17 C49 H49A 110.9 . . ?
C50 C49 H49A 110.9 . . ?
O17 C49 H49B 110.9 . . ?
C50 C49 H49B 110.9 . . ?
H49A C49 H49B 109.0 . . ?
C51 C50 C49 107.2(15) . . ?
C51 C50 H50A 110.3 . . ?
C49 C50 H50A 110.3 . . ?
C51 C50 H50B 110.3 . . ?
C49 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
C50 C51 C52 104.2(15) . . ?
C50 C51 H51A 110.9 . . ?
C52 C51 H51A 110.9 . . ?
C50 C51 H51B 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
O17 C52 C51 105.9(14) . . ?
O17 C52 H52A 110.6 . . ?
C51 C52 H52A 110.6 . . ?
O17 C52 H52B 110.6 . . ?
C51 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
O19 C53 C54 107.1(16) . . ?
O19 C53 C55 115.0(17) . . ?
C54 C53 C55 116.1(18) . . ?
O19 C53 C56 107.8(17) . . ?
C54 C53 C56 105.6(19) . . ?
C55 C53 C56 104.4(17) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O20 C57 C59 121.3(19) . . ?
O20 C57 C58 109.6(17) . . ?
C59 C57 C58 109.5(17) . . ?
O20 C57 C60 101.9(16) . . ?
C59 C57 C60 110.6(19) . . ?
C58 C57 C60 102.1(17) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63 C61 O21 106.0(15) . . ?
C63 C61 C62 112.9(16) . . ?
O21 C61 C62 108.9(13) . . ?
C63 C61 C64 108.2(16) . . ?
O21 C61 C64 109.1(13) . . ?
C62 C61 C64 111.6(17) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O23 C65 C66 107.6(16) . . ?
O23 C65 C68 112.6(15) . . ?
C66 C65 C68 109.8(18) . . ?
O23 C65 C67 106.8(16) . . ?
C66 C65 C67 105.4(17) . . ?
C68 C65 C67 114.1(17) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O24 C69 C70 104.5(14) . . ?
O24 C69 C71 109.4(14) . . ?
C70 C69 C71 114.1(16) . . ?
O24 C69 C72 109.0(13) . . ?
C70 C69 C72 108.2(15) . . ?
C71 C69 C72 111.3(15) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O25 C73 C75 105.5(14) . . ?
O25 C73 C76 107.2(14) . . ?
C75 C73 C76 115.9(16) . . ?
O25 C73 C74 105.2(14) . . ?
C75 C73 C74 109.8(15) . . ?
C76 C73 C74 112.5(15) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C77 O27 110.8(15) . . ?
C79 C77 C78 107.9(18) . . ?
O27 C77 C78 108.6(15) . . ?
C79 C77 C80 113.0(18) . . ?
O27 C77 C80 106.3(14) . . ?
C78 C77 C80 110.2(15) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 O28 110.7(16) . . ?
C82 C81 C83 106.3(19) . . ?
O28 C81 C83 105.6(15) . . ?
C82 C81 C84 108.7(19) . . ?
O28 C81 C84 110.1(17) . . ?
C83 C81 C84 115.4(19) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O29 C85 C86 114.7(16) . . ?
O29 C85 C87 111.8(15) . . ?
C86 C85 C87 105.7(15) . . ?
O29 C85 C88 106.1(14) . . ?
C86 C85 C88 109.5(16) . . ?
C87 C85 C88 109.0(16) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O31 C89 C91 112.4(14) . . ?
O31 C89 C90 107.2(13) . . ?
C91 C89 C90 109.7(17) . . ?
O31 C89 C92 107.9(14) . . ?
C91 C89 C92 106.2(16) . . ?
C90 C89 C92 113.5(15) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C96 C93 O32 105.2(15) . . ?
C96 C93 C95 115.6(17) . . ?
O32 C93 C95 103.7(14) . . ?
C96 C93 C94 116.2(17) . . ?
O32 C93 C94 106.9(14) . . ?
C95 C93 C94 108.1(14) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O33 C97 C100 111.6(15) . . ?
O33 C97 C99 103.0(15) . . ?
C100 C97 C99 110.8(17) . . ?
O33 C97 C98 107.9(14) . . ?
C100 C97 C98 108.0(17) . . ?
C99 C97 C98 115.4(16) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10D 109.5 . . ?
C97 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C97 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
O34 C101 C102 106.2(17) . . ?
O34 C101 H10G 110.5 . . ?
C102 C101 H10G 110.5 . . ?
O34 C101 H10H 110.5 . . ?
C102 C101 H10H 110.5 . . ?
H10G C101 H10H 108.7 . . ?
C103 C102 C101 99.7(16) . . ?
C103 C102 H10I 111.8 . . ?
C101 C102 H10I 111.8 . . ?
C103 C102 H10J 111.8 . . ?
C101 C102 H10J 111.8 . . ?
H10I C102 H10J 109.5 . . ?
C104 C103 C102 108.2(16) . . ?
C104 C103 H10K 110.1 . . ?
C102 C103 H10K 110.1 . . ?
C104 C103 H10L 110.1 . . ?
C102 C103 H10L 110.1 . . ?
H10K C103 H10L 108.4 . . ?
C103 C104 O34 106.5(13) . . ?
C103 C104 H10M 110.4 . . ?
O34 C104 H10M 110.4 . . ?
C103 C104 H10N 110.4 . . ?
O34 C104 H10N 110.4 . . ?
H10M C104 H10N 108.6 . . ?
O2 Si1 O4 117.0(5) . . ?
O2 Si1 O1 116.0(5) . . ?
O4 Si1 O1 104.9(5) . . ?
O2 Si1 O3 96.8(5) . . ?
O4 Si1 O3 116.6(5) . . ?
O1 Si1 O3 105.4(5) . . ?
O2 Si1 Ce1 39.8(3) . . ?
O4 Si1 Ce1 138.5(5) . . ?
O1 Si1 Ce1 116.3(3) . . ?
O3 Si1 Ce1 57.7(3) . . ?
O5 Si2 O7 114.1(6) . . ?
O5 Si2 O8 111.9(6) . . ?
O7 Si2 O8 105.5(6) . . ?
O5 Si2 O6 104.4(6) . . ?
O7 Si2 O6 113.5(6) . . ?
O8 Si2 O6 107.3(6) . . ?
O9 Si3 O10 116.6(6) . . ?
O9 Si3 O12 105.9(5) . . ?
O10 Si3 O12 110.4(6) . . ?
O9 Si3 O11 111.3(5) . . ?
O10 Si3 O11 106.6(6) . . ?
O12 Si3 O11 105.6(6) . . ?
O13 Si4 O14 117.1(5) . . ?
O13 Si4 O16 106.3(5) . . ?
O14 Si4 O16 102.4(6) . . ?
O13 Si4 O15 110.8(5) . . ?
O14 Si4 O15 107.1(5) . . ?
O16 Si4 O15 113.0(6) . . ?
O21 Si5 O20 107.3(6) . . ?
O21 Si5 O19 107.9(6) . . ?
O20 Si5 O19 111.7(6) . . ?
O21 Si5 O18 112.2(5) . . ?
O20 Si5 O18 112.5(6) . . ?
O19 Si5 O18 105.4(5) . . ?
O22 Si6 O24 116.2(5) . . ?
O22 Si6 O25 116.3(6) . . ?
O24 Si6 O25 106.3(5) . . ?
O22 Si6 O23 96.0(5) . . ?
O24 Si6 O23 106.6(6) . . ?
O25 Si6 O23 115.1(6) . . ?
O22 Si6 Ce2 38.1(3) . . ?
O24 Si6 Ce2 117.0(4) . . ?
O25 Si6 Ce2 136.3(5) . . ?
O23 Si6 Ce2 58.6(3) . . ?
O28 Si7 O27 108.1(6) . . ?
O28 Si7 O26 114.5(6) . . ?
O27 Si7 O26 105.3(6) . . ?
O28 Si7 O29 105.4(6) . . ?
O27 Si7 O29 112.5(6) . . ?
O26 Si7 O29 111.1(6) . . ?
O32 Si8 O30 113.5(6) . . ?
O32 Si8 O31 106.4(6) . . ?
O30 Si8 O31 112.2(5) . . ?
O32 Si8 O33 107.1(6) . . ?
O30 Si8 O33 106.1(5) . . ?
O31 Si8 O33 111.5(6) . . ?
O9 Ce1 O5 99.4(4) . . ?
O9 Ce1 O13 108.5(3) . . ?
O5 Ce1 O13 99.3(4) . . ?
O9 Ce1 O2 99.5(3) . . ?
O5 Ce1 O2 102.8(4) . . ?
O13 Ce1 O2 140.7(3) . . ?
O9 Ce1 O17 82.9(4) . . ?
O5 Ce1 O17 177.7(3) . . ?
O13 Ce1 O17 79.6(4) . . ?
O2 Ce1 O17 77.1(3) . . ?
O9 Ce1 O3 156.4(3) . . ?
O5 Ce1 O3 94.0(3) . . ?
O13 Ce1 O3 88.2(3) . . ?
O2 Ce1 O3 58.4(3) . . ?
O17 Ce1 O3 84.0(3) . . ?
O9 Ce1 Si1 125.5(3) . . ?
O5 Ce1 Si1 103.2(3) . . ?
O13 Ce1 Si1 115.6(2) . . ?
O2 Ce1 Si1 27.3(2) . . ?
O17 Ce1 Si1 75.6(2) . . ?
O3 Ce1 Si1 31.44(19) . . ?
O18 Ce2 O26 99.1(3) . . ?
O18 Ce2 O30 108.5(3) . . ?
O26 Ce2 O30 99.2(4) . . ?
O18 Ce2 O22 100.3(3) . . ?
O26 Ce2 O22 100.6(3) . . ?
O30 Ce2 O22 141.7(3) . . ?
O18 Ce2 O34 84.2(3) . . ?
O26 Ce2 O34 176.7(3) . . ?
O30 Ce2 O34 79.5(3) . . ?
O22 Ce2 O34 78.9(3) . . ?
O18 Ce2 O23 155.8(3) . . ?
O26 Ce2 O23 95.1(3) . . ?
O30 Ce2 O23 88.3(3) . . ?
O22 Ce2 O23 57.6(3) . . ?
O34 Ce2 O23 81.9(3) . . ?
O18 Ce2 Si6 125.5(2) . . ?
O26 Ce2 Si6 102.6(3) . . ?
O30 Ce2 Si6 116.3(2) . . ?
O22 Ce2 Si6 26.8(2) . . ?
O34 Ce2 Si6 75.5(2) . . ?
O23 Ce2 Si6 31.2(2) . . ?
C1 O1 Si1 133.0(10) . . ?
Si1 O2 Ce1 112.9(4) . . ?
C9 O3 Si1 130.4(8) . . ?
C9 O3 Ce1 138.2(7) . . ?
Si1 O3 Ce1 90.9(3) . . ?
C5 O4 Si1 133.4(10) . . ?
Si2 O5 Ce1 179.3(7) . . ?
C13 O6 Si2 134.0(11) . . ?
C21 O7 Si2 136.3(10) . . ?
C17 O8 Si2 134.6(13) . . ?
Si3 O9 Ce1 164.8(6) . . ?
C25 O10 Si3 135.2(13) . . ?
C29 O11 Si3 132.0(12) . . ?
C33 O12 Si3 136.1(10) . . ?
Si4 O13 Ce1 179.1(7) . . ?
C45 O14 Si4 132.5(9) . . ?
C37 O15 Si4 130.8(10) . . ?
C41 O16 Si4 132.7(12) . . ?
C52 O17 C49 106.0(14) . . ?
C52 O17 Ce1 130.1(10) . . ?
C49 O17 Ce1 121.1(10) . . ?
Si5 O18 Ce2 158.4(5) . . ?
C53 O19 Si5 131.8(10) . . ?
C57 O20 Si5 136.8(12) . . ?
C61 O21 Si5 134.5(11) . . ?
Si6 O22 Ce2 115.1(5) . . ?
C65 O23 Si6 130.2(10) . . ?
C65 O23 Ce2 138.8(9) . . ?
Si6 O23 Ce2 90.2(4) . . ?
C69 O24 Si6 132.3(11) . . ?
C73 O25 Si6 138.5(9) . . ?
Si7 O26 Ce2 177.8(6) . . ?
C77 O27 Si7 133.5(10) . . ?
C81 O28 Si7 136.1(11) . . ?
C85 O29 Si7 136.9(11) . . ?
Si8 O30 Ce2 176.1(5) . . ?
C89 O31 Si8 132.9(10) . . ?
C93 O32 Si8 134.5(10) . . ?
C97 O33 Si8 133.1(12) . . ?
C101 O34 C104 103.6(14) . . ?
C101 O34 Ce2 131.0(11) . . ?
C104 O34 Ce2 123.0(9) . . ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.084


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_2THF_jfr233a_0m
_database_code_depnum_ccdc_archive 'CCDC 1826884'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H124 Ce K O18 Si4'
_chemical_formula_weight         1377.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.4960(9)
_cell_length_b                   14.8753(4)
_cell_length_c                   23.0312(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.034(2)
_cell_angle_gamma                90
_cell_volume                     7407.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9671
_cell_measurement_theta_min      2.239
_cell_measurement_theta_max      26.26

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             2948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.196
_exptl_absorpt_coefficient_mu    0.794
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7190
_exptl_absorpt_correction_T_max  0.7458
_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_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Smart APEX II '
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            151323
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.649
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18351
_reflns_number_gt                15248
_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       'Apex 2'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep/POV-Ray
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+5.7239P] 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         18351
_refine_ls_number_parameters     922
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.004
_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
C12 C 0.59834(10) -0.01856(14) 0.12370(10) 0.0320(5) Uani 1 1 d . . . . .
H12A H 0.5739 -0.0327 0.0824 0.048 Uiso 1 1 calc R U . . .
H12B H 0.5854 -0.0576 0.1523 0.048 Uiso 1 1 calc R U . . .
H12C H 0.6423 -0.0283 0.1274 0.048 Uiso 1 1 calc R U . . .
C14 C 0.69106(11) 0.57291(14) 0.38559(10) 0.0374(5) Uani 1 1 d . . . . .
H14A H 0.7360 0.5663 0.3947 0.056 Uiso 1 1 calc R U . . .
H14B H 0.6812 0.6140 0.4149 0.056 Uiso 1 1 calc R U . . .
H14C H 0.6747 0.5973 0.3448 0.056 Uiso 1 1 calc R U . . .
C1 C 0.45127(8) 0.29332(13) 0.06339(8) 0.0218(4) Uani 1 1 d . . . . .
C2 C 0.49378(10) 0.37215(16) 0.06278(9) 0.0377(5) Uani 1 1 d . . . . .
H2A H 0.4803 0.4029 0.0237 0.057 Uiso 1 1 calc R U . . .
H2B H 0.5362 0.3503 0.0692 0.057 Uiso 1 1 calc R U . . .
H2C H 0.4923 0.4142 0.0951 0.057 Uiso 1 1 calc R U . . .
C3 C 0.38556(9) 0.32646(15) 0.05353(8) 0.0288(4) Uani 1 1 d . . . . .
H3A H 0.3712 0.3542 0.0135 0.043 Uiso 1 1 calc R U . . .
H3B H 0.3843 0.3710 0.0846 0.043 Uiso 1 1 calc R U . . .
H3C H 0.3587 0.2757 0.0562 0.043 Uiso 1 1 calc R U . . .
C4 C 0.45413(10) 0.22252(15) 0.01675(8) 0.0317(5) Uani 1 1 d . . . . .
H4A H 0.4399 0.2486 -0.0238 0.048 Uiso 1 1 calc R U . . .
H4B H 0.4275 0.1718 0.0200 0.048 Uiso 1 1 calc R U . . .
H4C H 0.4968 0.2015 0.0239 0.048 Uiso 1 1 calc R U . . .
C5 C 0.38859(10) 0.01472(14) 0.11227(9) 0.0320(5) Uani 1 1 d . . . . .
C6 C 0.31982(11) 0.01488(19) 0.10777(13) 0.0561(7) Uani 1 1 d . . . . .
H6A H 0.2982 0.0551 0.0750 0.084 Uiso 1 1 calc R U . . .
H6B H 0.3136 0.0359 0.1460 0.084 Uiso 1 1 calc R U . . .
H6C H 0.3034 -0.0462 0.0994 0.084 Uiso 1 1 calc R U . . .
C7 C 0.39909(13) -0.02195(17) 0.05413(10) 0.0471(6) Uani 1 1 d . . . . .
H7A H 0.3750 0.0134 0.0197 0.071 Uiso 1 1 calc R U . . .
H7B H 0.3859 -0.0849 0.0490 0.071 Uiso 1 1 calc R U . . .
H7C H 0.4431 -0.0179 0.0563 0.071 Uiso 1 1 calc R U . . .
C8 C 0.42401(12) -0.04011(15) 0.16631(10) 0.0426(6) Uani 1 1 d . . . . .
H8A H 0.4082 -0.1018 0.1624 0.064 Uiso 1 1 calc R U . . .
H8B H 0.4187 -0.0132 0.2034 0.064 Uiso 1 1 calc R U . . .
H8C H 0.4680 -0.0407 0.1680 0.064 Uiso 1 1 calc R U . . .
C9 C 0.58798(8) 0.07930(13) 0.13773(8) 0.0219(4) Uani 1 1 d . . . . .
C10 C 0.61001(9) 0.14024(14) 0.09488(8) 0.0263(4) Uani 1 1 d . . . . .
H10A H 0.5880 0.1250 0.0531 0.039 Uiso 1 1 calc R U . . .
H10B H 0.6546 0.1320 0.1011 0.039 Uiso 1 1 calc R U . . .
H10C H 0.6016 0.2030 0.1028 0.039 Uiso 1 1 calc R U . . .
C11 C 0.62153(9) 0.10158(13) 0.20335(8) 0.0235(4) Uani 1 1 d . . . . .
H11A H 0.6661 0.0930 0.2101 0.035 Uiso 1 1 calc R U . . .
H11B H 0.6067 0.0618 0.2303 0.035 Uiso 1 1 calc R U . . .
H11C H 0.6133 0.1642 0.2118 0.035 Uiso 1 1 calc R U . . .
C13 C 0.66188(9) 0.48144(13) 0.38942(8) 0.0232(4) Uani 1 1 d . . . . .
C15 C 0.59202(9) 0.48953(15) 0.37469(10) 0.0329(5) Uani 1 1 d . . . . .
H15A H 0.5755 0.5106 0.3330 0.049 Uiso 1 1 calc R U . . .
H15B H 0.5812 0.5325 0.4024 0.049 Uiso 1 1 calc R U . . .
H15C H 0.5742 0.4307 0.3791 0.049 Uiso 1 1 calc R U . . .
C16 C 0.68853(11) 0.44187(15) 0.45220(9) 0.0368(5) Uani 1 1 d . . . . .
H16A H 0.6729 0.3806 0.4532 0.055 Uiso 1 1 calc R U . . .
H16B H 0.6761 0.4790 0.4820 0.055 Uiso 1 1 calc R U . . .
H16C H 0.7338 0.4406 0.4618 0.055 Uiso 1 1 calc R U . . .
C17 C 0.73039(8) 0.20450(13) 0.39368(8) 0.0238(4) Uani 1 1 d . . . . .
C18 C 0.72489(9) 0.16917(14) 0.45383(9) 0.0319(5) Uani 1 1 d . . . . .
H18A H 0.6877 0.1319 0.4471 0.048 Uiso 1 1 calc R U . . .
H18B H 0.7220 0.2198 0.4801 0.048 Uiso 1 1 calc R U . . .
H18C H 0.7614 0.1330 0.4731 0.048 Uiso 1 1 calc R U . . .
C19 C 0.73855(9) 0.12714(14) 0.35321(10) 0.0322(5) Uani 1 1 d . . . . .
H19A H 0.7411 0.1510 0.3143 0.048 Uiso 1 1 calc R U . . .
H19B H 0.7031 0.0863 0.3466 0.048 Uiso 1 1 calc R U . . .
H19C H 0.7766 0.0944 0.3727 0.048 Uiso 1 1 calc R U . . .
C20 C 0.78452(8) 0.26998(14) 0.40341(9) 0.0313(5) Uani 1 1 d . . . . .
H20A H 0.7861 0.2947 0.3644 0.047 Uiso 1 1 calc R U . . .
H20B H 0.8232 0.2383 0.4222 0.047 Uiso 1 1 calc R U . . .
H20C H 0.7790 0.3190 0.4299 0.047 Uiso 1 1 calc R U . . .
C21 C 0.71181(9) 0.35615(13) 0.22176(8) 0.0237(4) Uani 1 1 d . . . . .
C22 C 0.65165(10) 0.38723(15) 0.17802(9) 0.0322(5) Uani 1 1 d . . . . .
H22A H 0.6604 0.4152 0.1427 0.048 Uiso 1 1 calc R U . . .
H22B H 0.6315 0.4311 0.1981 0.048 Uiso 1 1 calc R U . . .
H22C H 0.6242 0.3355 0.1650 0.048 Uiso 1 1 calc R U . . .
C23 C 0.75382(11) 0.43494(15) 0.24676(10) 0.0390(5) Uani 1 1 d . . . . .
H23A H 0.7650 0.4658 0.2137 0.058 Uiso 1 1 calc R U . . .
H23B H 0.7914 0.4131 0.2760 0.058 Uiso 1 1 calc R U . . .
H23C H 0.7323 0.4769 0.2667 0.058 Uiso 1 1 calc R U . . .
C24 C 0.74503(10) 0.28962(15) 0.19110(10) 0.0332(5) Uani 1 1 d . . . . .
H24A H 0.7185 0.2372 0.1774 0.050 Uiso 1 1 calc R U . . .
H24B H 0.7837 0.2704 0.2199 0.050 Uiso 1 1 calc R U . . .
H24C H 0.7542 0.3186 0.1563 0.050 Uiso 1 1 calc R U . . .
C25 C 0.34928(9) 0.60793(13) 0.06228(9) 0.0280(4) Uani 1 1 d . . . . .
C26 C 0.35640(12) 0.58334(17) 0.00073(11) 0.0460(6) Uani 1 1 d . . . . .
H26A H 0.3270 0.6183 -0.0304 0.069 Uiso 1 1 calc R U . . .
H26B H 0.3481 0.5191 -0.0066 0.069 Uiso 1 1 calc R U . . .
H26C H 0.3987 0.5967 -0.0005 0.069 Uiso 1 1 calc R U . . .
C27 C 0.28453(10) 0.58491(16) 0.06485(11) 0.0386(5) Uani 1 1 d . . . . .
H27A H 0.2544 0.6198 0.0343 0.058 Uiso 1 1 calc R U . . .
H27B H 0.2803 0.5994 0.1050 0.058 Uiso 1 1 calc R U . . .
H27C H 0.2770 0.5206 0.0569 0.058 Uiso 1 1 calc R U . . .
C28 C 0.36247(12) 0.70743(15) 0.07507(11) 0.0463(6) Uani 1 1 d . . . . .
H28A H 0.4049 0.7208 0.0744 0.069 Uiso 1 1 calc R U . . .
H28B H 0.3575 0.7222 0.1149 0.069 Uiso 1 1 calc R U . . .
H28C H 0.3335 0.7433 0.0441 0.069 Uiso 1 1 calc R U . . .
C29 C 0.39457(10) 0.64656(15) 0.26466(9) 0.0302(5) Uani 1 1 d . . . . .
C31 C 0.40204(14) 0.74606(18) 0.26151(14) 0.0639(8) Uani 1 1 d . . . . .
H31A H 0.4406 0.7595 0.2513 0.096 Uiso 1 1 calc R U . . .
H31B H 0.4035 0.7728 0.3007 0.096 Uiso 1 1 calc R U . . .
H31C H 0.3670 0.7711 0.2305 0.096 Uiso 1 1 calc R U . . .
C32 C 0.44713(12) 0.60287(18) 0.31189(10) 0.0468(6) Uani 1 1 d . . . . .
H32A H 0.4401 0.5379 0.3123 0.070 Uiso 1 1 calc R U . . .
H32B H 0.4491 0.6280 0.3517 0.070 Uiso 1 1 calc R U . . .
H32C H 0.4862 0.6145 0.3023 0.070 Uiso 1 1 calc R U . . .
C33 C 0.54404(8) 0.65295(12) 0.16903(8) 0.0217(4) Uani 1 1 d . . . . .
C34 C 0.55098(12) 0.75364(14) 0.16187(10) 0.0396(5) Uani 1 1 d . . . . .
H34A H 0.5924 0.7666 0.1579 0.059 Uiso 1 1 calc R U . . .
H34B H 0.5452 0.7847 0.1974 0.059 Uiso 1 1 calc R U . . .
H34C H 0.5198 0.7745 0.1257 0.059 Uiso 1 1 calc R U . . .
C35 C 0.58926(11) 0.61838(15) 0.22607(9) 0.0376(5) Uani 1 1 d . . . . .
H35A H 0.5810 0.5547 0.2315 0.056 Uiso 1 1 calc R U . . .
H35B H 0.5845 0.6528 0.2608 0.056 Uiso 1 1 calc R U . . .
H35C H 0.6316 0.6253 0.2229 0.056 Uiso 1 1 calc R U . . .
C45 C 0.41509(10) 0.06334(14) 0.37165(9) 0.0323(5) Uani 1 1 d . . . . .
C46 C 0.45463(11) -0.01671(15) 0.36463(11) 0.0425(6) Uani 1 1 d . . . . .
H46A H 0.4313 -0.0724 0.3645 0.064 Uiso 1 1 calc R U . . .
H46B H 0.4924 -0.0179 0.3984 0.064 Uiso 1 1 calc R U . . .
H46C H 0.4657 -0.0114 0.3265 0.064 Uiso 1 1 calc R U . . .
C48 C 0.39694(11) 0.05693(16) 0.42979(10) 0.0383(5) Uani 1 1 d . . . . .
H48A H 0.3726 0.1100 0.4340 0.057 Uiso 1 1 calc R U . . .
H48B H 0.4343 0.0540 0.4639 0.057 Uiso 1 1 calc R U . . .
H48C H 0.3721 0.0026 0.4292 0.057 Uiso 1 1 calc R U . . .
C49 C 0.32564(10) 0.23429(16) 0.19271(12) 0.0415(6) Uani 1 1 d . . . . .
H49A H 0.3120 0.2242 0.2295 0.050 Uiso 1 1 calc R U . . .
H49B H 0.3518 0.1831 0.1874 0.050 Uiso 1 1 calc R U . . .
C50 C 0.27164(12) 0.2448(2) 0.13886(12) 0.0601(8) Uani 1 1 d . . . . .
H50A H 0.2374 0.2041 0.1408 0.072 Uiso 1 1 calc R U . . .
H50B H 0.2832 0.2332 0.1010 0.072 Uiso 1 1 calc R U . . .
C51 C 0.25443(11) 0.3411(2) 0.14332(14) 0.0674(10) Uani 1 1 d . . . . .
H51A H 0.2236 0.3467 0.1665 0.081 Uiso 1 1 calc R U . . .
H51B H 0.2368 0.3670 0.1026 0.081 Uiso 1 1 calc R U . . .
C52 C 0.31446(9) 0.38897(16) 0.17589(10) 0.0360(5) Uani 1 1 d . . . . .
H52A H 0.3280 0.4296 0.1480 0.043 Uiso 1 1 calc R U . . .
H52B H 0.3090 0.4246 0.2104 0.043 Uiso 1 1 calc R U . . .
C53 C 0.59134(10) -0.09403(14) 0.31371(9) 0.0313(5) Uani 1 1 d . . . . .
H53A H 0.6236 -0.1039 0.2926 0.038 Uiso 1 1 calc R U . . .
H53B H 0.5517 -0.0807 0.2834 0.038 Uiso 1 1 calc R U . . .
C54 C 0.58519(12) -0.17519(15) 0.35091(10) 0.0393(5) Uani 1 1 d . . . . .
H54A H 0.5931 -0.2314 0.3313 0.047 Uiso 1 1 calc R U . . .
H54B H 0.5435 -0.1782 0.3573 0.047 Uiso 1 1 calc R U . . .
C55 C 0.63464(10) -0.15945(14) 0.41024(10) 0.0337(5) Uani 1 1 d . . . . .
H55A H 0.6202 -0.1796 0.4450 0.040 Uiso 1 1 calc R U . . .
H55B H 0.6733 -0.1918 0.4108 0.040 Uiso 1 1 calc R U . . .
C56 C 0.64448(13) -0.05979(16) 0.41191(11) 0.0493(7) Uani 1 1 d . . . . .
H56A H 0.6319 -0.0334 0.4462 0.059 Uiso 1 1 calc R U . . .
H56B H 0.6888 -0.0463 0.4175 0.059 Uiso 1 1 calc R U . . .
O1 O 0.48892(5) 0.16995(8) 0.22043(5) 0.0170(2) Uani 1 1 d . . . . .
O2 O 0.47171(5) 0.25681(8) 0.12473(5) 0.0181(3) Uani 1 1 d . . . . .
O3 O 0.40695(6) 0.10797(9) 0.11854(5) 0.0220(3) Uani 1 1 d . . . . .
O4 O 0.52226(6) 0.08950(9) 0.12642(5) 0.0218(3) Uani 1 1 d . . . . .
O5 O 0.58307(5) 0.32326(8) 0.28371(5) 0.0180(2) Uani 1 1 d . . . . .
O6 O 0.67932(5) 0.42597(8) 0.34580(5) 0.0209(3) Uani 1 1 d . . . . .
O7 O 0.67160(5) 0.24737(8) 0.36537(5) 0.0190(3) Uani 1 1 d . . . . .
O8 O 0.69887(5) 0.30739(8) 0.27063(5) 0.0202(3) Uani 1 1 d . . . . .
O13 O 0.46112(7) 0.29620(9) 0.32722(6) 0.0309(3) Uani 1 1 d . . . . .
O17 O 0.35879(6) 0.31790(9) 0.19661(6) 0.0264(3) Uani 1 1 d . . . . .
O18 O 0.60845(6) -0.02214(9) 0.35654(6) 0.0308(3) Uani 1 1 d . . . . .
Si1 Si 0.47475(2) 0.15194(3) 0.15030(2) 0.01610(10) Uani 1 1 d . . . . .
Si2 Si 0.65522(2) 0.32913(3) 0.31488(2) 0.01558(9) Uani 1 1 d . . . . .
Si3 Si 0.43459(2) 0.56503(3) 0.17323(2) 0.01599(10) Uani 1 1 d . . . . .
K1 K 0.56048(2) 0.14867(2) 0.33056(2) 0.01856(8) Uani 1 1 d . . . . .
Ce1 Ce 0.47964(2) 0.32807(2) 0.23662(2) 0.01266(3) Uani 1 1 d . . . . .
C30 C 0.33501(14) 0.6272(3) 0.28274(15) 0.0514(9) Uani 0.813(2) 1 d . . P A 1
H30A H 0.2995 0.6520 0.2521 0.077 Uiso 0.813(2) 1 calc R U P A 1
H30B H 0.3377 0.6552 0.3219 0.077 Uiso 0.813(2) 1 calc R U P A 1
H30C H 0.3299 0.5621 0.2857 0.077 Uiso 0.813(2) 1 calc R U P A 1
C36 C 0.54625(14) 0.60247(17) 0.11380(11) 0.0266(6) Uani 0.813(2) 1 d . . P A 1
H36A H 0.5131 0.6237 0.0793 0.040 Uiso 0.813(2) 1 calc R U P A 1
H36B H 0.5408 0.5382 0.1200 0.040 Uiso 0.813(2) 1 calc R U P A 1
H36C H 0.5864 0.6124 0.1058 0.040 Uiso 0.813(2) 1 calc R U P A 1
C37 C 0.3481(2) 0.3418(3) 0.3989(2) 0.0208(10) Uani 0.460(2) 1 d . . P A 1
C38 C 0.3855(2) 0.4276(3) 0.4135(2) 0.0289(10) Uani 0.460(2) 1 d . . P A 1
H38A H 0.4101 0.4355 0.3847 0.043 Uiso 0.460(2) 1 calc R U P A 1
H38B H 0.4132 0.4239 0.4545 0.043 Uiso 0.460(2) 1 calc R U P A 1
H38C H 0.3575 0.4788 0.4106 0.043 Uiso 0.460(2) 1 calc R U P A 1
C39 C 0.3117(11) 0.3182(16) 0.4426(12) 0.040(5) Uani 0.460(2) 1 d . . P A 1
H39A H 0.2800 0.3641 0.4408 0.060 Uiso 0.460(2) 1 calc R U P A 1
H39B H 0.3396 0.3155 0.4837 0.060 Uiso 0.460(2) 1 calc R U P A 1
H39C H 0.2918 0.2595 0.4319 0.060 Uiso 0.460(2) 1 calc R U P A 1
C40 C 0.3057(2) 0.3452(3) 0.3348(3) 0.0332(11) Uani 0.460(2) 1 d . . P A 1
H40A H 0.3306 0.3491 0.3061 0.050 Uiso 0.460(2) 1 calc R U P A 1
H40B H 0.2788 0.3981 0.3303 0.050 Uiso 0.460(2) 1 calc R U P A 1
H40C H 0.2802 0.2907 0.3267 0.050 Uiso 0.460(2) 1 calc R U P A 1
C41 C 0.5399(3) 0.2749(6) 0.4963(3) 0.0229(14) Uani 0.460(2) 1 d . . P A 1
C42 C 0.5895(3) 0.2045(4) 0.5004(2) 0.0467(15) Uani 0.460(2) 1 d . . P A 1
H42A H 0.5704 0.1487 0.4814 0.070 Uiso 0.460(2) 1 calc R U P A 1
H42B H 0.6110 0.1931 0.5429 0.070 Uiso 0.460(2) 1 calc R U P A 1
H42C H 0.6192 0.2262 0.4795 0.070 Uiso 0.460(2) 1 calc R U P A 1
C43 C 0.5686(3) 0.3638(4) 0.5250(2) 0.0419(13) Uani 0.460(2) 1 d . . P A 1
H43A H 0.5968 0.3869 0.5029 0.063 Uiso 0.460(2) 1 calc R U P A 1
H43B H 0.5914 0.3533 0.5672 0.063 Uiso 0.460(2) 1 calc R U P A 1
H43C H 0.5356 0.4078 0.5231 0.063 Uiso 0.460(2) 1 calc R U P A 1
C44 C 0.5147(4) 0.2392(7) 0.5479(3) 0.0305(10) Uani 0.460(2) 1 d . . P A 1
H44A H 0.4792 0.2758 0.5504 0.046 Uiso 0.460(2) 1 calc R U P A 1
H44B H 0.5472 0.2428 0.5862 0.046 Uiso 0.460(2) 1 calc R U P A 1
H44C H 0.5016 0.1766 0.5398 0.046 Uiso 0.460(2) 1 calc R U P A 1
C47 C 0.3604(3) 0.0726(4) 0.3178(3) 0.0794(19) Uani 0.813(2) 1 d . U P A 1
H47A H 0.3743 0.0904 0.2827 0.119 Uiso 0.813(2) 1 calc R U P A 1
H47B H 0.3325 0.1186 0.3258 0.119 Uiso 0.813(2) 1 calc R U P A 1
H47C H 0.3386 0.0150 0.3096 0.119 Uiso 0.813(2) 1 calc R U P A 1
Si4 Si 0.45222(10) 0.2525(2) 0.38376(14) 0.0148(4) Uani 0.460(2) 1 d . . P A 1
O10 O 0.39536(9) 0.55141(11) 0.10220(8) 0.0206(4) Uani 0.813(2) 1 d . . P A 1
O9 O 0.46442(10) 0.47081(18) 0.19776(12) 0.0190(5) Uani 0.813(2) 1 d . . P A 1
O11 O 0.38382(7) 0.60288(11) 0.20614(7) 0.0236(4) Uani 0.813(2) 1 d . . P A 1
O12 O 0.48408(7) 0.64762(10) 0.18050(7) 0.0218(4) Uani 0.813(2) 1 d . . P A 1
O14 O 0.46477(17) 0.1431(2) 0.38701(17) 0.0186(7) Uani 0.460(2) 1 d . . P A 1
O15 O 0.38859(12) 0.26505(17) 0.40371(12) 0.0188(6) Uani 0.460(2) 1 d . . P A 1
O16 O 0.51191(12) 0.29448(19) 0.43430(11) 0.0218(7) Uani 0.460(2) 1 d . . P A 1
C30A C 0.3323(5) 0.6123(7) 0.2430(5) 0.024(2) Uani 0.187(2) 1 d . . P A 2
H30D H 0.3337 0.5483 0.2334 0.037 Uiso 0.187(2) 1 calc R U P A 2
H30E H 0.3102 0.6454 0.2066 0.037 Uiso 0.187(2) 1 calc R U P A 2
H30F H 0.3108 0.6201 0.2743 0.037 Uiso 0.187(2) 1 calc R U P A 2
C36A C 0.5837(5) 0.6167(8) 0.1237(5) 0.023(2) Uani 0.187(2) 1 d . . P A 2
H36D H 0.5853 0.5509 0.1249 0.035 Uiso 0.187(2) 1 calc R U P A 2
H36E H 0.6258 0.6410 0.1367 0.035 Uiso 0.187(2) 1 calc R U P A 2
H36F H 0.5636 0.6366 0.0824 0.035 Uiso 0.187(2) 1 calc R U P A 2
C37A C 0.3234(2) 0.3310(3) 0.3740(2) 0.0207(8) Uani 0.540(2) 1 d . . P A 2
C38A C 0.3524(2) 0.4211(3) 0.3698(2) 0.0344(10) Uani 0.540(2) 1 d . . P A 2
H38D H 0.3568 0.4293 0.3289 0.052 Uiso 0.540(2) 1 calc R U P A 2
H38E H 0.3932 0.4239 0.3992 0.052 Uiso 0.540(2) 1 calc R U P A 2
H38F H 0.3260 0.4688 0.3784 0.052 Uiso 0.540(2) 1 calc R U P A 2
C39A C 0.3190(9) 0.3196(12) 0.4392(8) 0.028(3) Uani 0.540(2) 1 d . . P A 2
H39D H 0.2945 0.3688 0.4489 0.042 Uiso 0.540(2) 1 calc R U P A 2
H39E H 0.3606 0.3207 0.4672 0.042 Uiso 0.540(2) 1 calc R U P A 2
H39F H 0.2991 0.2621 0.4428 0.042 Uiso 0.540(2) 1 calc R U P A 2
C40A C 0.25898(18) 0.3249(3) 0.32982(17) 0.0380(11) Uani 0.540(2) 1 d . . P A 2
H40D H 0.2617 0.3354 0.2886 0.057 Uiso 0.540(2) 1 calc R U P A 2
H40E H 0.2321 0.3703 0.3402 0.057 Uiso 0.540(2) 1 calc R U P A 2
H40F H 0.2418 0.2649 0.3323 0.057 Uiso 0.540(2) 1 calc R U P A 2
C41A C 0.5161(2) 0.2819(5) 0.4873(3) 0.0208(11) Uani 0.540(2) 1 d . . P A 2
C42A C 0.56798(17) 0.2387(3) 0.46608(18) 0.0295(9) Uani 0.540(2) 1 d . . P A 2
H42D H 0.6076 0.2483 0.4965 0.044 Uiso 0.540(2) 1 calc R U P A 2
H42E H 0.5695 0.2660 0.4278 0.044 Uiso 0.540(2) 1 calc R U P A 2
H42F H 0.5602 0.1740 0.4603 0.044 Uiso 0.540(2) 1 calc R U P A 2
C43A C 0.5260(2) 0.3832(3) 0.49429(19) 0.0345(10) Uani 0.540(2) 1 d . . P A 2
H43D H 0.5247 0.4096 0.4550 0.052 Uiso 0.540(2) 1 calc R U P A 2
H43E H 0.5664 0.3953 0.5229 0.052 Uiso 0.540(2) 1 calc R U P A 2
H43F H 0.4934 0.4098 0.5095 0.052 Uiso 0.540(2) 1 calc R U P A 2
C44A C 0.4949(3) 0.2427(6) 0.5307(3) 0.0305(10) Uani 0.540(2) 1 d . . P A 2
H44D H 0.4621 0.2799 0.5387 0.046 Uiso 0.540(2) 1 calc R U P A 2
H44E H 0.5289 0.2368 0.5678 0.046 Uiso 0.540(2) 1 calc R U P A 2
H44F H 0.4784 0.1831 0.5170 0.046 Uiso 0.540(2) 1 calc R U P A 2
C47A C 0.3456(15) 0.044(2) 0.3208(16) 0.0794(19) Uani 0.187(2) 1 d . U P A 2
H47D H 0.3515 0.0358 0.2805 0.119 Uiso 0.187(2) 1 calc R U P A 2
H47E H 0.3180 0.0950 0.3203 0.119 Uiso 0.187(2) 1 calc R U P A 2
H47F H 0.3272 -0.0108 0.3323 0.119 Uiso 0.187(2) 1 calc R U P A 2
Si4A Si 0.43290(9) 0.2449(2) 0.37270(12) 0.0161(4) Uani 0.540(2) 1 d . . P A 2
O10A O 0.3709(3) 0.5528(4) 0.1193(3) 0.0113(14) Uani 0.187(2) 1 d . . P A 2
O9A O 0.4495(6) 0.4717(10) 0.2068(6) 0.0190(5) Uani 0.187(2) 1 d . . P A 2
O11A O 0.4857(3) 0.6025(4) 0.1413(3) 0.0135(15) Uani 0.187(2) 1 d . . P A 2
O12A O 0.4275(3) 0.6491(4) 0.2181(3) 0.0121(15) Uani 0.187(2) 1 d . . P A 2
O14A O 0.44345(15) 0.1373(2) 0.36112(14) 0.0192(6) Uani 0.540(2) 1 d . . P A 2
O15A O 0.35838(10) 0.25991(15) 0.35697(10) 0.0193(5) Uani 0.540(2) 1 d . . P A
2
O16A O 0.45736(10) 0.26709(16) 0.44494(10) 0.0203(6) Uani 0.540(2) 1 d . . P A
2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C12 C9 1.523(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C13 1.524(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C1 O2 1.464(2) . ?
C1 C3 1.515(3) . ?
C1 C2 1.516(3) . ?
C1 C4 1.518(3) . ?
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 O3 1.443(2) . ?
C5 C8 1.517(3) . ?
C5 C6 1.522(3) . ?
C5 C7 1.524(3) . ?
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 O4 1.437(2) . ?
C9 C10 1.520(3) . ?
C9 C11 1.528(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 O6 1.436(2) . ?
C13 C15 1.518(3) . ?
C13 C16 1.522(3) . ?
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 O7 1.451(2) . ?
C17 C18 1.518(3) . ?
C17 C19 1.524(3) . ?
C17 C20 1.527(3) . ?
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 O8 1.435(2) . ?
C21 C23 1.516(3) . ?
C21 C22 1.519(3) . ?
C21 C24 1.526(3) . ?
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 O10 1.449(2) . ?
C25 O10A 1.510(7) . ?
C25 C27 1.513(3) . ?
C25 C26 1.515(3) . ?
C25 C28 1.522(3) . ?
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 C30A 1.443(11) . ?
C29 O11 1.455(2) . ?
C29 O12A 1.463(6) . ?
C29 C31 1.494(3) . ?
C29 C32 1.514(3) . ?
C29 C30 1.536(4) . ?
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 O12 1.446(2) . ?
C33 C36 1.490(3) . ?
C33 O11A 1.494(6) . ?
C33 C35 1.512(3) . ?
C33 C34 1.520(3) . ?
C33 C36A 1.641(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C45 O14A 1.327(4) . ?
C45 C47 1.492(7) . ?
C45 C48 1.507(3) . ?
C45 C46 1.521(3) . ?
C45 O14 1.601(4) . ?
C45 C47A 1.70(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O17 1.440(2) . ?
C49 C50 1.485(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.495(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.528(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O17 1.441(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O18 1.433(2) . ?
C53 C54 1.509(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.523(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.498(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O18 1.423(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O1 Si1 1.5804(12) . ?
O1 Ce1 2.3994(12) . ?
O1 K1 2.6210(12) . ?
O2 Si1 1.6623(13) . ?
O2 Ce1 2.7463(12) . ?
O3 Si1 1.6349(12) . ?
O4 Si1 1.6224(13) . ?
O5 Si2 1.5854(12) . ?
O5 Ce1 2.2807(11) . ?
O5 K1 2.9104(13) . ?
O6 Si2 1.6318(13) . ?
O7 Si2 1.6523(12) . ?
O7 K1 2.8178(12) . ?
O8 Si2 1.6311(13) . ?
O13 Si4 1.517(4) . ?
O13 Si4A 1.565(3) . ?
O13 Ce1 2.2876(13) . ?
O13 K1 3.1181(14) . ?
O17 Ce1 2.6228(12) . ?
O18 K1 2.7609(14) . ?
Si1 Ce1 3.2722(5) . ?
Si2 K1 3.5077(6) . ?
Si3 O9A 1.579(14) . ?
Si3 O9 1.589(3) . ?
Si3 O11A 1.624(6) . ?
Si3 O10A 1.627(6) . ?
Si3 O11 1.6353(16) . ?
Si3 O12 1.6353(16) . ?
Si3 O10 1.6428(17) . ?
Si3 O12A 1.657(6) . ?
K1 O14 2.807(4) . ?
K1 O14A 2.912(3) . ?
K1 Si4 3.386(3) . ?
K1 Si4A 3.573(3) . ?
K1 Ce1 3.5966(4) . ?
Ce1 O9A 2.290(14) . ?
Ce1 O9 2.293(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O15 1.444(5) . ?
C37 C39 1.51(3) . ?
C37 C38 1.515(7) . ?
C37 C40 1.522(7) . ?
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 . ?
C41 O16 1.422(8) . ?
C41 C42 1.514(8) . ?
C41 C43 1.538(10) . ?
C41 C44 1.545(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
Si4 O15 1.630(4) . ?
Si4 O16 1.638(3) . ?
Si4 O14 1.650(5) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A O15A 1.436(4) . ?
C37A C38A 1.505(6) . ?
C37A C40A 1.526(6) . ?
C37A C39A 1.54(2) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A C44A 1.351(11) . ?
C41A O16A 1.427(5) . ?
C41A C43A 1.526(8) . ?
C41A C42A 1.526(7) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
Si4A O15A 1.630(3) . ?
Si4A O16A 1.635(3) . ?
Si4A O14A 1.651(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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 . . ?
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 . . ?
O2 C1 C3 107.38(14) . . ?
O2 C1 C2 105.37(14) . . ?
C3 C1 C2 109.81(18) . . ?
O2 C1 C4 111.23(15) . . ?
C3 C1 C4 110.49(15) . . ?
C2 C1 C4 112.33(17) . . ?
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 . . ?
O3 C5 C8 111.33(16) . . ?
O3 C5 C6 105.24(18) . . ?
C8 C5 C6 110.5(2) . . ?
O3 C5 C7 108.81(17) . . ?
C8 C5 C7 110.8(2) . . ?
C6 C5 C7 110.02(19) . . ?
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 . . ?
O4 C9 C10 108.85(15) . . ?
O4 C9 C12 105.82(15) . . ?
C10 C9 C12 109.62(16) . . ?
O4 C9 C11 111.03(14) . . ?
C10 C9 C11 110.63(16) . . ?
C12 C9 C11 110.76(16) . . ?
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 . . ?
O6 C13 C15 110.82(15) . . ?
O6 C13 C16 109.28(16) . . ?
C15 C13 C16 110.77(17) . . ?
O6 C13 C14 105.50(16) . . ?
C15 C13 C14 110.62(17) . . ?
C16 C13 C14 109.71(16) . . ?
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 . . ?
O7 C17 C18 105.56(15) . . ?
O7 C17 C19 107.81(14) . . ?
C18 C17 C19 110.53(17) . . ?
O7 C17 C20 112.13(15) . . ?
C18 C17 C20 110.46(16) . . ?
C19 C17 C20 110.22(17) . . ?
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 . . ?
O8 C21 C23 109.46(15) . . ?
O8 C21 C22 109.72(15) . . ?
C23 C21 C22 111.37(18) . . ?
O8 C21 C24 105.47(15) . . ?
C23 C21 C24 110.10(17) . . ?
C22 C21 C24 110.55(16) . . ?
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 . . ?
O10 C25 C27 111.81(18) . . ?
O10A C25 C27 85.7(3) . . ?
O10 C25 C26 102.21(18) . . ?
O10A C25 C26 126.2(3) . . ?
C27 C25 C26 109.50(18) . . ?
O10 C25 C28 111.98(16) . . ?
O10A C25 C28 111.1(3) . . ?
C27 C25 C28 110.53(19) . . ?
C26 C25 C28 110.52(19) . . ?
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 . . ?
C30A C29 O12A 113.3(5) . . ?
C30A C29 C31 116.4(5) . . ?
O11 C29 C31 112.94(19) . . ?
O12A C29 C31 81.5(3) . . ?
C30A C29 C32 126.0(5) . . ?
O11 C29 C32 111.77(17) . . ?
O12A C29 C32 94.9(3) . . ?
C31 C29 C32 112.6(2) . . ?
O11 C29 C30 103.5(2) . . ?
C31 C29 C30 108.5(2) . . ?
C32 C29 C30 106.9(2) . . ?
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 . . ?
O12 C33 C36 112.39(18) . . ?
O12 C33 C35 105.09(16) . . ?
C36 C33 C35 113.40(18) . . ?
O11A C33 C35 120.1(3) . . ?
O12 C33 C34 101.70(16) . . ?
C36 C33 C34 112.06(17) . . ?
O11A C33 C34 123.6(3) . . ?
C35 C33 C34 111.40(17) . . ?
O11A C33 C36A 97.5(5) . . ?
C35 C33 C36A 95.0(4) . . ?
C34 C33 C36A 99.5(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 . . ?
O14A C45 C48 118.5(2) . . ?
C47 C45 C48 112.4(3) . . ?
O14A C45 C46 107.7(2) . . ?
C47 C45 C46 110.9(3) . . ?
C48 C45 C46 110.78(19) . . ?
C47 C45 O14 118.7(3) . . ?
C48 C45 O14 101.2(2) . . ?
C46 C45 O14 102.2(2) . . ?
O14A C45 C47A 114.4(13) . . ?
C48 C45 C47A 100.2(14) . . ?
C46 C45 C47A 104.3(11) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O17 C49 C50 104.5(2) . . ?
O17 C49 H49A 110.8 . . ?
C50 C49 H49A 110.8 . . ?
O17 C49 H49B 110.8 . . ?
C50 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
C49 C50 C51 102.2(2) . . ?
C49 C50 H50A 111.3 . . ?
C51 C50 H50A 111.3 . . ?
C49 C50 H50B 111.3 . . ?
C51 C50 H50B 111.3 . . ?
H50A C50 H50B 109.2 . . ?
C50 C51 C52 105.6(2) . . ?
C50 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
C50 C51 H51B 110.6 . . ?
C52 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
O17 C52 C51 104.93(19) . . ?
O17 C52 H52A 110.8 . . ?
C51 C52 H52A 110.8 . . ?
O17 C52 H52B 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.8 . . ?
O18 C53 C54 104.81(16) . . ?
O18 C53 H53A 110.8 . . ?
C54 C53 H53A 110.8 . . ?
O18 C53 H53B 110.8 . . ?
C54 C53 H53B 110.8 . . ?
H53A C53 H53B 108.9 . . ?
C53 C54 C55 103.16(18) . . ?
C53 C54 H54A 111.1 . . ?
C55 C54 H54A 111.1 . . ?
C53 C54 H54B 111.1 . . ?
C55 C54 H54B 111.1 . . ?
H54A C54 H54B 109.1 . . ?
C56 C55 C54 103.97(17) . . ?
C56 C55 H55A 111.0 . . ?
C54 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C54 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
O18 C56 C55 108.84(19) . . ?
O18 C56 H56A 109.9 . . ?
C55 C56 H56A 109.9 . . ?
O18 C56 H56B 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
Si1 O1 Ce1 108.87(6) . . ?
Si1 O1 K1 149.90(7) . . ?
Ce1 O1 K1 91.41(4) . . ?
C1 O2 Si1 131.40(11) . . ?
C1 O2 Ce1 133.16(10) . . ?
Si1 O2 Ce1 92.52(5) . . ?
C5 O3 Si1 129.44(13) . . ?
C9 O4 Si1 137.76(11) . . ?
Si2 O5 Ce1 174.86(8) . . ?
Si2 O5 K1 98.22(5) . . ?
Ce1 O5 K1 86.82(4) . . ?
C13 O6 Si2 133.67(11) . . ?
C17 O7 Si2 129.66(11) . . ?
C17 O7 K1 121.72(10) . . ?
Si2 O7 K1 100.10(5) . . ?
C21 O8 Si2 132.65(12) . . ?
Si4 O13 Ce1 166.43(15) . . ?
Si4A O13 Ce1 157.12(12) . . ?
Si4 O13 K1 86.62(13) . . ?
Si4A O13 K1 93.50(12) . . ?
Ce1 O13 K1 81.86(4) . . ?
C49 O17 C52 108.28(15) . . ?
C49 O17 Ce1 122.71(12) . . ?
C52 O17 Ce1 129.00(12) . . ?
C56 O18 C53 107.53(16) . . ?
C56 O18 K1 130.40(13) . . ?
C53 O18 K1 121.52(11) . . ?
O1 Si1 O4 118.54(7) . . ?
O1 Si1 O3 115.15(7) . . ?
O4 Si1 O3 103.88(7) . . ?
O1 Si1 O2 100.37(6) . . ?
O4 Si1 O2 112.56(7) . . ?
O3 Si1 O2 105.95(7) . . ?
O1 Si1 Ce1 43.94(5) . . ?
O4 Si1 Ce1 138.55(5) . . ?
O3 Si1 Ce1 117.57(5) . . ?
O2 Si1 Ce1 56.98(4) . . ?
O5 Si2 O8 115.08(7) . . ?
O5 Si2 O6 114.93(7) . . ?
O8 Si2 O6 105.23(7) . . ?
O5 Si2 O7 106.23(6) . . ?
O8 Si2 O7 103.78(7) . . ?
O6 Si2 O7 111.10(6) . . ?
O5 Si2 K1 55.20(5) . . ?
O8 Si2 K1 113.61(5) . . ?
O6 Si2 K1 140.24(5) . . ?
O7 Si2 K1 52.27(4) . . ?
O9A Si3 O11A 116.2(4) . . ?
O9A Si3 O10A 107.4(6) . . ?
O11A Si3 O10A 106.1(3) . . ?
O9 Si3 O11 114.80(9) . . ?
O9 Si3 O12 114.68(10) . . ?
O11 Si3 O12 103.71(8) . . ?
O9 Si3 O10 107.65(12) . . ?
O11 Si3 O10 104.60(9) . . ?
O12 Si3 O10 110.97(9) . . ?
O9A Si3 O12A 113.7(5) . . ?
O11A Si3 O12A 103.0(3) . . ?
O10A Si3 O12A 110.1(3) . . ?
O1 K1 O18 114.81(4) . . ?
O1 K1 O14 96.15(8) . . ?
O18 K1 O14 100.17(8) . . ?
O1 K1 O7 118.15(4) . . ?
O18 K1 O7 98.91(4) . . ?
O14 K1 O7 128.12(8) . . ?
O1 K1 O5 69.93(3) . . ?
O18 K1 O5 143.49(4) . . ?
O14 K1 O5 115.65(8) . . ?
O7 K1 O5 53.73(3) . . ?
O1 K1 O14A 83.47(7) . . ?
O18 K1 O14A 102.68(7) . . ?
O7 K1 O14A 138.75(7) . . ?
O5 K1 O14A 113.81(7) . . ?
O1 K1 O13 69.31(4) . . ?
O18 K1 O13 152.59(4) . . ?
O14 K1 O13 52.83(8) . . ?
O7 K1 O13 102.35(4) . . ?
O5 K1 O13 63.91(3) . . ?
O14A K1 O13 49.99(7) . . ?
O1 K1 Si4 89.10(5) . . ?
O18 K1 Si4 128.21(7) . . ?
O14 K1 Si4 29.02(9) . . ?
O7 K1 Si4 109.24(5) . . ?
O5 K1 Si4 86.78(6) . . ?
O13 K1 Si4 26.57(6) . . ?
O1 K1 Si2 92.07(3) . . ?
O18 K1 Si2 120.95(3) . . ?
O14 K1 Si2 129.48(8) . . ?
O7 K1 Si2 27.63(2) . . ?
O5 K1 Si2 26.57(2) . . ?
O14A K1 Si2 133.24(6) . . ?
O13 K1 Si2 84.87(3) . . ?
Si4 K1 Si2 101.91(5) . . ?
O1 K1 Si4A 83.67(5) . . ?
O18 K1 Si4A 127.25(6) . . ?
O7 K1 Si4A 115.46(5) . . ?
O5 K1 Si4A 88.78(5) . . ?
O14A K1 Si4A 27.13(7) . . ?
O13 K1 Si4A 25.92(5) . . ?
Si2 K1 Si4A 106.12(5) . . ?
O1 K1 Ce1 41.83(3) . . ?
O18 K1 Ce1 156.30(3) . . ?
O14 K1 Ce1 88.59(7) . . ?
O7 K1 Ce1 92.63(3) . . ?
O5 K1 Ce1 39.28(2) . . ?
O14A K1 Ce1 81.25(6) . . ?
O13 K1 Ce1 39.02(2) . . ?
Si4 K1 Ce1 65.45(6) . . ?
Si2 K1 Ce1 65.852(10) . . ?
Si4A K1 Ce1 63.61(5) . . ?
O5 Ce1 O13 88.78(5) . . ?
O5 Ce1 O9A 110.5(3) . . ?
O13 Ce1 O9A 110.7(3) . . ?
O5 Ce1 O9 103.73(7) . . ?
O13 Ce1 O9 120.18(6) . . ?
O5 Ce1 O1 85.53(4) . . ?
O13 Ce1 O1 89.10(4) . . ?
O9A Ce1 O1 154.1(4) . . ?
O9 Ce1 O1 148.99(7) . . ?
O5 Ce1 O17 170.98(4) . . ?
O13 Ce1 O17 82.89(5) . . ?
O9A Ce1 O17 75.9(3) . . ?
O9 Ce1 O17 83.56(6) . . ?
O1 Ce1 O17 90.87(4) . . ?
O5 Ce1 O2 103.15(4) . . ?
O13 Ce1 O2 142.66(4) . . ?
O9A Ce1 O2 98.1(3) . . ?
O9 Ce1 O2 91.56(7) . . ?
O1 Ce1 O2 57.44(4) . . ?
O17 Ce1 O2 81.70(4) . . ?
O5 Ce1 Si1 97.04(3) . . ?
O13 Ce1 Si1 113.84(4) . . ?
O9A Ce1 Si1 127.4(4) . . ?
O9 Ce1 Si1 121.87(6) . . ?
O1 Ce1 Si1 27.19(3) . . ?
O17 Ce1 Si1 83.27(3) . . ?
O2 Ce1 Si1 30.50(3) . . ?
O5 Ce1 K1 53.90(3) . . ?
O13 Ce1 K1 59.12(4) . . ?
O9A Ce1 K1 158.7(4) . . ?
O9 Ce1 K1 156.64(6) . . ?
O1 Ce1 K1 46.76(3) . . ?
O17 Ce1 K1 118.12(3) . . ?
O2 Ce1 K1 99.74(3) . . ?
Si1 Ce1 K1 72.422(10) . . ?
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 . . ?
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 . . ?
O15 C37 C39 102.2(10) . . ?
O15 C37 C38 110.5(4) . . ?
C39 C37 C38 114.8(9) . . ?
O15 C37 C40 108.4(4) . . ?
C39 C37 C40 110.2(10) . . ?
C38 C37 C40 110.4(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 . . ?
O16 C41 C42 108.6(6) . . ?
O16 C41 C43 105.8(6) . . ?
C42 C41 C43 110.7(5) . . ?
O16 C41 C44 133.5(5) . . ?
C42 C41 C44 97.8(6) . . ?
C43 C41 C44 99.4(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O13 Si4 O15 121.8(2) . . ?
O13 Si4 O16 99.79(19) . . ?
O15 Si4 O16 111.6(2) . . ?
O13 Si4 O14 113.6(2) . . ?
O15 Si4 O14 104.6(2) . . ?
O16 Si4 O14 104.3(2) . . ?
O13 Si4 K1 66.81(12) . . ?
O15 Si4 K1 158.32(18) . . ?
O16 Si4 K1 84.29(14) . . ?
O14 Si4 K1 55.62(15) . . ?
C25 O10 Si3 130.81(15) . . ?
Si3 O9 Ce1 163.44(11) . . ?
C29 O11 Si3 128.63(14) . . ?
C33 O12 Si3 131.72(13) . . ?
C45 O14 Si4 128.4(2) . . ?
C45 O14 K1 119.82(19) . . ?
Si4 O14 K1 95.36(18) . . ?
C37 O15 Si4 130.7(3) . . ?
C41 O16 Si4 133.1(4) . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
O15A C37A C38A 111.0(3) . . ?
O15A C37A C40A 105.4(4) . . ?
C38A C37A C40A 111.0(4) . . ?
O15A C37A C39A 111.8(8) . . ?
C38A C37A C39A 107.8(7) . . ?
C40A C37A C39A 109.7(7) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C44A C41A O16A 89.4(4) . . ?
C44A C41A C43A 114.8(6) . . ?
O16A C41A C43A 107.8(4) . . ?
C44A C41A C42A 120.8(6) . . ?
O16A C41A C42A 111.2(4) . . ?
C43A C41A C42A 110.3(5) . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41A C43A H43D 109.5 . . ?
C41A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C41A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41A C44A H44D 109.5 . . ?
C41A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C41A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C45 C47A H47D 109.5 . . ?
C45 C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C45 C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
O13 Si4A O15A 111.55(18) . . ?
O13 Si4A O16A 119.88(17) . . ?
O15A Si4A O16A 103.6(2) . . ?
O13 Si4A O14A 105.2(2) . . ?
O15A Si4A O14A 106.34(18) . . ?
O16A Si4A O14A 109.7(2) . . ?
O13 Si4A K1 60.58(10) . . ?
O15A Si4A K1 148.04(15) . . ?
O16A Si4A K1 106.69(12) . . ?
O14A Si4A K1 53.52(13) . . ?
C25 O10A Si3 127.4(5) . . ?
Si3 O9A Ce1 166.6(7) . . ?
C33 O11A Si3 128.9(4) . . ?
C29 O12A Si3 126.4(4) . . ?
C45 O14A Si4A 132.6(3) . . ?
C45 O14A K1 127.2(2) . . ?
Si4A O14A K1 99.35(16) . . ?
C37A O15A Si4A 130.4(3) . . ?
C41A O16A Si4A 135.7(3) . . ?

_refine_diff_density_max         1.102
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.064


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_4_mo_jfr232a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1826885'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H134 Ce Co O16 Si4'
_chemical_formula_weight         1567.19

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'
Ce Ce -0.2486 2.6331 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.536(4)
_cell_length_b                   16.007(3)
_cell_length_c                   25.726(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.04(3)
_cell_angle_gamma                90
_cell_volume                     8455(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.247
_cell_measurement_theta_max      25.05

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             3340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    0.841
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_T_max  0.7458
_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                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            152772
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.498
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18656
_reflns_number_gt                12558
_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 Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep/POV-Ray
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+17.1385P] 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         18656
_refine_ls_number_parameters     986
_refine_ls_number_restraints     960
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.004
_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
Ce1 Ce 0.75857(2) 0.74696(2) 0.72335(2) 0.01234(5) Uani 1 1 d . U . . .
C1 C 0.87521(16) 0.5671(2) 0.61002(14) 0.0201(7) Uani 1 1 d . U . . .
C2 C 0.90566(18) 0.5540(3) 0.66340(15) 0.0320(9) Uani 1 1 d . U . . .
H2A H 0.9039 0.4945 0.6724 0.048 Uiso 1 1 calc R U . . .
H2B H 0.8816 0.5864 0.6891 0.048 Uiso 1 1 calc R U . . .
H2C H 0.9511 0.5725 0.6633 0.048 Uiso 1 1 calc R U . . .
C3 C 0.91495(17) 0.5213(2) 0.56920(14) 0.0270(8) Uani 1 1 d . U . . .
H3A H 0.8919 0.5236 0.5355 0.040 Uiso 1 1 calc R U . . .
H3B H 0.9208 0.4629 0.5796 0.040 Uiso 1 1 calc R U . . .
H3C H 0.9576 0.5481 0.5662 0.040 Uiso 1 1 calc R U . . .
C4 C 0.87048(19) 0.6591(2) 0.59585(17) 0.0344(10) Uani 1 1 d . U . . .
H4A H 0.8522 0.6648 0.5606 0.052 Uiso 1 1 calc R U . . .
H4B H 0.9140 0.6842 0.5974 0.052 Uiso 1 1 calc R U . . .
H4C H 0.8422 0.6877 0.6205 0.052 Uiso 1 1 calc R U . . .
C5 C 0.72644(17) 0.4424(2) 0.73444(13) 0.0208(7) Uani 1 1 d . U . . .
C6 C 0.76712(19) 0.4818(2) 0.77755(14) 0.0282(8) Uani 1 1 d . U . . .
H6A H 0.8110 0.4578 0.7776 0.042 Uiso 1 1 calc R U . . .
H6B H 0.7469 0.4708 0.8111 0.042 Uiso 1 1 calc R U . . .
H6C H 0.7698 0.5422 0.7719 0.042 Uiso 1 1 calc R U . . .
C7 C 0.65719(17) 0.4763(2) 0.73361(14) 0.0277(8) Uani 1 1 d . U . . .
H7A H 0.6583 0.5373 0.7305 0.042 Uiso 1 1 calc R U . . .
H7B H 0.6357 0.4608 0.7659 0.042 Uiso 1 1 calc R U . . .
H7C H 0.6330 0.4527 0.7039 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7257(2) 0.3477(2) 0.74094(14) 0.0287(9) Uani 1 1 d . U . . .
H8A H 0.7014 0.3224 0.7119 0.043 Uiso 1 1 calc R U . . .
H8B H 0.7048 0.3333 0.7737 0.043 Uiso 1 1 calc R U . . .
H8C H 0.7705 0.3266 0.7415 0.043 Uiso 1 1 calc R U . . .
C9 C 0.64533(17) 0.5712(2) 0.58040(13) 0.0200(7) Uani 1 1 d . U . . .
C10 C 0.60982(19) 0.5134(2) 0.54285(15) 0.0303(9) Uani 1 1 d . U . . .
H10A H 0.5782 0.5455 0.5221 0.045 Uiso 1 1 calc R U . . .
H10B H 0.5870 0.4701 0.5624 0.045 Uiso 1 1 calc R U . . .
H10C H 0.6413 0.4871 0.5198 0.045 Uiso 1 1 calc R U . . .
C11 C 0.59709(18) 0.6141(2) 0.61604(15) 0.0288(9) Uani 1 1 d . U . . .
H11A H 0.5681 0.6502 0.5953 0.043 Uiso 1 1 calc R U . . .
H11B H 0.6209 0.6478 0.6418 0.043 Uiso 1 1 calc R U . . .
H11C H 0.5712 0.5717 0.6338 0.043 Uiso 1 1 calc R U . . .
C12 C 0.68606(19) 0.6343(2) 0.55121(15) 0.0311(9) Uani 1 1 d . U . . .
H12A H 0.7178 0.6048 0.5300 0.047 Uiso 1 1 calc R U . . .
H12B H 0.7090 0.6706 0.5761 0.047 Uiso 1 1 calc R U . . .
H12C H 0.6576 0.6682 0.5287 0.047 Uiso 1 1 calc R U . . .
C13 C 0.65207(18) 0.6863(2) 0.89510(14) 0.0244(8) Uani 1 1 d . U . . .
C14 C 0.70928(18) 0.7428(3) 0.90950(14) 0.0297(8) Uani 1 1 d . U . . .
H14A H 0.7329 0.7575 0.8781 0.045 Uiso 1 1 calc R U . . .
H14B H 0.7386 0.7135 0.9338 0.045 Uiso 1 1 calc R U . . .
H14C H 0.6931 0.7938 0.9259 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6755(2) 0.6087(2) 0.86681(15) 0.0321(9) Uani 1 1 d . U . . .
H15A H 0.6383 0.5721 0.8591 0.048 Uiso 1 1 calc R U . . .
H15B H 0.7072 0.5788 0.8889 0.048 Uiso 1 1 calc R U . . .
H15C H 0.6960 0.6251 0.8343 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6149(2) 0.6610(3) 0.94290(15) 0.0347(10) Uani 1 1 d . U . . .
H16A H 0.5771 0.6273 0.9324 0.052 Uiso 1 1 calc R U . . .
H16B H 0.6003 0.7112 0.9611 0.052 Uiso 1 1 calc R U . . .
H16C H 0.6434 0.6282 0.9661 0.052 Uiso 1 1 calc R U . . .
C17 C 0.50029(16) 0.7358(2) 0.77177(14) 0.0248(8) Uani 1 1 d . U . . .
C18 C 0.46063(19) 0.7676(3) 0.72547(16) 0.0382(10) Uani 1 1 d . U . . .
H18A H 0.4887 0.7724 0.6952 0.057 Uiso 1 1 calc R U . . .
H18B H 0.4424 0.8226 0.7337 0.057 Uiso 1 1 calc R U . . .
H18C H 0.4251 0.7285 0.7176 0.057 Uiso 1 1 calc R U . . .
C19 C 0.45575(19) 0.7243(3) 0.81807(15) 0.0338(10) Uani 1 1 d . U . . .
H19A H 0.4344 0.7775 0.8259 0.051 Uiso 1 1 calc R U . . .
H19B H 0.4816 0.7060 0.8484 0.051 Uiso 1 1 calc R U . . .
H19C H 0.4226 0.6822 0.8096 0.051 Uiso 1 1 calc R U . . .
C20 C 0.53347(19) 0.6543(2) 0.75828(15) 0.0299(9) Uani 1 1 d . U . . .
H20A H 0.5006 0.6131 0.7476 0.045 Uiso 1 1 calc R U . . .
H20B H 0.5577 0.6335 0.7888 0.045 Uiso 1 1 calc R U . . .
H20C H 0.5636 0.6636 0.7297 0.045 Uiso 1 1 calc R U . . .
C21 C 0.60395(17) 0.9471(2) 0.86114(14) 0.0226(8) Uani 1 1 d . U . . .
C22 C 0.55700(18) 0.9077(2) 0.89950(14) 0.0285(8) Uani 1 1 d . U . . .
H22A H 0.5241 0.8750 0.8804 0.043 Uiso 1 1 calc R U . . .
H22B H 0.5355 0.9519 0.9193 0.043 Uiso 1 1 calc R U . . .
H22C H 0.5813 0.8711 0.9235 0.043 Uiso 1 1 calc R U . . .
C23 C 0.56713(19) 1.0032(2) 0.82272(15) 0.0302(9) Uani 1 1 d . U . . .
H23A H 0.5975 1.0255 0.7973 0.045 Uiso 1 1 calc R U . . .
H23B H 0.5470 1.0494 0.8415 0.045 Uiso 1 1 calc R U . . .
H23C H 0.5332 0.9706 0.8047 0.045 Uiso 1 1 calc R U . . .
C24 C 0.65572(19) 0.9971(2) 0.89049(15) 0.0304(9) Uani 1 1 d . U . . .
H24A H 0.6845 1.0242 0.8656 0.046 Uiso 1 1 calc R U . . .
H24B H 0.6813 0.9596 0.9130 0.046 Uiso 1 1 calc R U . . .
H24C H 0.6347 1.0398 0.9117 0.046 Uiso 1 1 calc R U . . .
C25 C 0.60780(18) 0.9365(2) 0.63413(16) 0.0309(9) Uani 1 1 d . U . . .
C26 C 0.6089(2) 0.8422(3) 0.6271(2) 0.0546(14) Uani 1 1 d . U . . .
H26A H 0.5674 0.8237 0.6117 0.082 Uiso 1 1 calc R U . . .
H26B H 0.6156 0.8153 0.6610 0.082 Uiso 1 1 calc R U . . .
H26C H 0.6446 0.8269 0.6042 0.082 Uiso 1 1 calc R U . . .
C27 C 0.5555(2) 0.9591(3) 0.67414(19) 0.0522(12) Uani 1 1 d . U . . .
H27A H 0.5127 0.9407 0.6611 0.078 Uiso 1 1 calc R U . . .
H27B H 0.5550 1.0197 0.6795 0.078 Uiso 1 1 calc R U . . .
H27C H 0.5656 0.9311 0.7072 0.078 Uiso 1 1 calc R U . . .
C28 C 0.5916(3) 0.9810(3) 0.58489(18) 0.0592(14) Uani 1 1 d . U . . .
H28A H 0.6244 0.9679 0.5589 0.089 Uiso 1 1 calc R U . A 2
H28B H 0.5911 1.0414 0.5912 0.089 Uiso 1 1 calc R U . A 2
H28C H 0.5486 0.9631 0.5720 0.089 Uiso 1 1 calc R U . A 2
C29 C 0.78265(17) 1.0361(2) 0.73552(13) 0.0211(7) Uani 1 1 d . U . . .
C30 C 0.77214(18) 0.9598(2) 0.76926(13) 0.0253(8) Uani 1 1 d . U . . .
H30A H 0.7294 0.9355 0.7611 0.038 Uiso 1 1 calc R U . . .
H30B H 0.7741 0.9762 0.8060 0.038 Uiso 1 1 calc R U . . .
H30C H 0.8062 0.9185 0.7625 0.038 Uiso 1 1 calc R U . . .
C31 C 0.8484(2) 1.0744(3) 0.74742(18) 0.0478(12) Uani 1 1 d . U . . .
H31A H 0.8826 1.0332 0.7408 0.072 Uiso 1 1 calc R U . . .
H31B H 0.8506 1.0914 0.7840 0.072 Uiso 1 1 calc R U . . .
H31C H 0.8547 1.1233 0.7252 0.072 Uiso 1 1 calc R U . . .
C32 C 0.7300(2) 1.1010(3) 0.74471(18) 0.0455(12) Uani 1 1 d . U . . .
H32A H 0.7377 1.1499 0.7227 0.068 Uiso 1 1 calc R U . . .
H32B H 0.7312 1.1179 0.7813 0.068 Uiso 1 1 calc R U . . .
H32C H 0.6873 1.0770 0.7360 0.068 Uiso 1 1 calc R U . . .
C33 C 0.8047(2) 0.9335(2) 0.55245(13) 0.0273(8) Uani 1 1 d . U . . .
C34 C 0.7840(2) 0.8444(2) 0.54032(16) 0.0411(11) Uani 1 1 d . U . . .
H34A H 0.7382 0.8438 0.5290 0.062 Uiso 1 1 calc R U . . .
H34B H 0.7895 0.8099 0.5716 0.062 Uiso 1 1 calc R U . . .
H34C H 0.8110 0.8219 0.5126 0.062 Uiso 1 1 calc R U . . .
C35 C 0.7948(3) 0.9880(3) 0.50573(16) 0.0537(14) Uani 1 1 d . U . . .
H35A H 0.8238 0.9699 0.4781 0.081 Uiso 1 1 calc R U . . .
H35B H 0.8045 1.0461 0.5150 0.081 Uiso 1 1 calc R U . . .
H35C H 0.7494 0.9837 0.4935 0.081 Uiso 1 1 calc R U . . .
C36 C 0.8708(3) 0.9330(4) 0.5752(2) 0.0673(16) Uani 1 1 d . U . . .
H36A H 0.9025 0.9252 0.5475 0.101 Uiso 1 1 calc R U . . .
H36B H 0.8749 0.8872 0.6003 0.101 Uiso 1 1 calc R U . . .
H36C H 0.8792 0.9863 0.5928 0.101 Uiso 1 1 calc R U . . .
C37 C 0.89434(18) 0.8808(2) 0.89344(14) 0.0269(8) Uani 1 1 d . U . . .
C38 C 0.9204(2) 0.9606(2) 0.86961(17) 0.0372(10) Uani 1 1 d . U . . .
H38A H 0.9584 0.9475 0.8486 0.056 Uiso 1 1 calc R U . . .
H38B H 0.9331 0.9996 0.8973 0.056 Uiso 1 1 calc R U . . .
H38C H 0.8865 0.9861 0.8475 0.056 Uiso 1 1 calc R U . . .
C39 C 0.8350(2) 0.9019(3) 0.92622(17) 0.0469(12) Uani 1 1 d . U . . .
H39A H 0.7999 0.9233 0.9036 0.070 Uiso 1 1 calc R U . . .
H39B H 0.8470 0.9445 0.9520 0.070 Uiso 1 1 calc R U . . .
H39C H 0.8201 0.8514 0.9440 0.070 Uiso 1 1 calc R U . . .
C40 C 0.9468(2) 0.8386(3) 0.92627(18) 0.0460(12) Uani 1 1 d . U . . .
H40A H 0.9300 0.7858 0.9399 0.069 Uiso 1 1 calc R U . . .
H40B H 0.9594 0.8752 0.9553 0.069 Uiso 1 1 calc R U . . .
H40C H 0.9848 0.8275 0.9049 0.069 Uiso 1 1 calc R U . . .
C41 C 0.99790(18) 0.8104(2) 0.73872(14) 0.0243(8) Uani 1 1 d . U . . .
C42 C 1.06238(19) 0.8542(3) 0.74741(16) 0.0399(11) Uani 1 1 d . U . . .
H42A H 1.0900 0.8453 0.7172 0.060 Uiso 1 1 calc R U . . .
H42B H 1.0841 0.8315 0.7786 0.060 Uiso 1 1 calc R U . . .
H42C H 1.0549 0.9142 0.7520 0.060 Uiso 1 1 calc R U . . .
C43 C 1.0097(3) 0.7187(3) 0.7297(2) 0.0577(15) Uani 1 1 d . U . . .
H43A H 1.0352 0.7113 0.6982 0.087 Uiso 1 1 calc R U . . .
H43B H 0.9679 0.6898 0.7255 0.087 Uiso 1 1 calc R U . . .
H43C H 1.0337 0.6952 0.7596 0.087 Uiso 1 1 calc R U . . .
C44 C 0.9611(2) 0.8472(3) 0.69249(17) 0.0494(12) Uani 1 1 d . U . . .
H44A H 0.9876 0.8420 0.6613 0.074 Uiso 1 1 calc R U . . .
H44B H 0.9520 0.9063 0.6991 0.074 Uiso 1 1 calc R U . . .
H44C H 0.9200 0.8169 0.6872 0.074 Uiso 1 1 calc R U . . .
C45 C 0.92921(18) 0.6151(2) 0.86067(15) 0.0270(8) Uani 1 1 d . U . . .
C46 C 0.8595(2) 0.6176(3) 0.87980(16) 0.0370(10) Uani 1 1 d . U . . .
H46A H 0.8302 0.6344 0.8512 0.056 Uiso 1 1 calc R U . . .
H46B H 0.8564 0.6579 0.9083 0.056 Uiso 1 1 calc R U . . .
H46C H 0.8471 0.5620 0.8922 0.056 Uiso 1 1 calc R U . . .
C47 C 0.9754(2) 0.5958(3) 0.9056(2) 0.0548(14) Uani 1 1 d . U . . .
H47A H 1.0204 0.5964 0.8933 0.082 Uiso 1 1 calc R U . . .
H47B H 0.9654 0.5404 0.9196 0.082 Uiso 1 1 calc R U . . .
H47C H 0.9705 0.6380 0.9328 0.082 Uiso 1 1 calc R U . . .
C48 C 0.9349(2) 0.5525(3) 0.81727(18) 0.0427(11) Uani 1 1 d . U . . .
H48A H 0.9063 0.5691 0.7882 0.064 Uiso 1 1 calc R U . . .
H48B H 0.9220 0.4972 0.8297 0.064 Uiso 1 1 calc R U . . .
H48C H 0.9800 0.5506 0.8057 0.064 Uiso 1 1 calc R U . . .
C49 C 0.7093(2) 0.2990(3) 0.52947(18) 0.0426(11) Uani 1 1 d . U . . .
H49 H 0.7182 0.3456 0.5047 0.051 Uiso 1 1 calc R U . . .
C50 C 0.68899(19) 0.3084(3) 0.58151(18) 0.0382(10) Uani 1 1 d . U . . .
H50 H 0.6803 0.3621 0.5999 0.046 Uiso 1 1 calc R U . . .
C51 C 0.68374(19) 0.2267(3) 0.60255(19) 0.0385(10) Uani 1 1 d . U . . .
H51 H 0.6708 0.2129 0.6389 0.046 Uiso 1 1 calc R U . . .
C52 C 0.70013(19) 0.1681(3) 0.56387(17) 0.0357(10) Uani 1 1 d . U . . .
H52 H 0.7008 0.1060 0.5680 0.043 Uiso 1 1 calc R U . . .
C53 C 0.7163(2) 0.2130(3) 0.51858(18) 0.0395(10) Uani 1 1 d . U . . .
H53 H 0.7305 0.1883 0.4849 0.047 Uiso 1 1 calc R U . . .
C54 C 0.84716(18) 0.1764(2) 0.61137(16) 0.0280(9) Uani 1 1 d . U . . .
H54 H 0.8441 0.1161 0.6211 0.034 Uiso 1 1 calc R U . . .
C55 C 0.83274(17) 0.2453(2) 0.64366(14) 0.0274(7) Uani 1 1 d . U . . .
H55 H 0.8171 0.2418 0.6802 0.033 Uiso 1 1 calc R U . . .
C56 C 0.84275(17) 0.3200(2) 0.61539(15) 0.0249(8) Uani 1 1 d . U . . .
H56 H 0.8358 0.3781 0.6284 0.030 Uiso 1 1 calc R U . . .
C57 C 0.86376(19) 0.2972(2) 0.56536(16) 0.0311(9) Uani 1 1 d . U . . .
H57 H 0.8744 0.3365 0.5365 0.037 Uiso 1 1 calc R U . . .
C58 C 0.86665(18) 0.2083(2) 0.56307(16) 0.0298(9) Uani 1 1 d . U . . .
H58 H 0.8797 0.1744 0.5323 0.036 Uiso 1 1 calc R U . . .
C101 C 0.9092(3) 0.2251(4) 0.4275(3) 0.061(3) Uani 0.522(9) 1 d G U P B 1
C102 C 0.8911(4) 0.3085(4) 0.4228(3) 0.051(3) Uani 0.522(9) 1 d G U P B 1
H102 H 0.9198 0.3512 0.4347 0.061 Uiso 0.522(9) 1 calc R U P B 1
C103 C 0.8310(4) 0.3293(4) 0.4008(4) 0.081(4) Uani 0.522(9) 1 d G U P B 1
H103 H 0.8186 0.3863 0.3976 0.097 Uiso 0.522(9) 1 calc R U P B 1
C104 C 0.7889(3) 0.2668(5) 0.3834(3) 0.069(3) Uani 0.522(9) 1 d G U P B 1
H104 H 0.7478 0.2811 0.3684 0.082 Uiso 0.522(9) 1 calc R U P B 1
C105 C 0.8070(4) 0.1834(4) 0.3881(3) 0.076(3) Uani 0.522(9) 1 d G U P B 1
H105 H 0.7783 0.1407 0.3763 0.092 Uiso 0.522(9) 1 calc R U P B 1
C106 C 0.8672(4) 0.1626(3) 0.4101(3) 0.052(3) Uani 0.522(9) 1 d G U P B 1
H106 H 0.8795 0.1056 0.4133 0.063 Uiso 0.522(9) 1 calc R U P B 1
O11 O 0.78462(19) 1.01571(19) 0.68132(11) 0.0197(7) Uani 0.820(5) 1 d . U P C 1
O10 O 0.66658(14) 0.96879(18) 0.65869(11) 0.0235(8) Uani 0.820(5) 1 d . U P C 1
C107 C 0.9729(6) 0.2045(9) 0.4531(5) 0.069(4) Uani 0.522(9) 1 d . U P B 1
H10D H 0.9711 0.1479 0.4675 0.103 Uiso 0.522(9) 1 calc R U P B 1
H10E H 0.9820 0.2446 0.4811 0.103 Uiso 0.522(9) 1 calc R U P B 1
H10F H 1.0075 0.2075 0.4274 0.103 Uiso 0.522(9) 1 calc R U P B 1
C10A C 0.8513(5) 0.2878(6) 0.4148(4) 0.076(4) Uani 0.478(9) 1 d G U P B 2
C11A C 0.8328(4) 0.2060(7) 0.4041(4) 0.079(4) Uani 0.478(9) 1 d G U P B 2
H11D H 0.7905 0.1946 0.3903 0.095 Uiso 0.478(9) 1 calc R U P B 2
C12A C 0.8762(5) 0.1409(5) 0.4136(4) 0.078(5) Uani 0.478(9) 1 d G U P B 2
H12D H 0.8636 0.0849 0.4062 0.094 Uiso 0.478(9) 1 calc R U P B 2
C13A C 0.9381(5) 0.1576(5) 0.4338(3) 0.065(3) Uani 0.478(9) 1 d G U P B 2
H13A H 0.9677 0.1131 0.4402 0.078 Uiso 0.478(9) 1 calc R U P B 2
C14A C 0.9566(4) 0.2394(6) 0.4445(4) 0.074(4) Uani 0.478(9) 1 d G U P B 2
H14D H 0.9989 0.2508 0.4583 0.088 Uiso 0.478(9) 1 calc R U P B 2
C15A C 0.9132(6) 0.3045(4) 0.4350(4) 0.074(4) Uani 0.478(9) 1 d G U P B 2
H15D H 0.9258 0.3605 0.4423 0.089 Uiso 0.478(9) 1 calc R U P B 2
O11A O 0.7486(7) 1.0211(8) 0.6853(5) 0.009(2) Uani 0.180(5) 1 d . U P C 2
O10A O 0.6778(7) 0.9610(7) 0.6104(5) 0.019(3) Uani 0.180(5) 1 d . U P C 2
C16A C 0.7951(9) 0.3479(11) 0.4055(7) 0.118(6) Uani 0.478(9) 1 d . U P B 2
H16D H 0.8023 0.3795 0.3735 0.177 Uiso 0.478(9) 1 calc R U P B 2
H16E H 0.7923 0.3866 0.4349 0.177 Uiso 0.478(9) 1 calc R U P B 2
H16F H 0.7543 0.3163 0.4021 0.177 Uiso 0.478(9) 1 calc R U P B 2
O1 O 0.74806(11) 0.62686(14) 0.67728(9) 0.0193(5) Uani 1 1 d . U . . .
O2 O 0.81104(10) 0.53041(14) 0.60714(8) 0.0169(5) Uani 1 1 d . U . . .
O3 O 0.75819(11) 0.45796(14) 0.68580(9) 0.0190(5) Uani 1 1 d . U . . .
O4 O 0.68614(11) 0.51724(14) 0.61187(9) 0.0177(5) Uani 1 1 d . U . . .
O5 O 0.67429(11) 0.75947(14) 0.77563(8) 0.0205(5) Uani 1 1 d . U . . .
O6 O 0.60584(11) 0.72938(14) 0.86220(9) 0.0210(5) Uani 1 1 d . U . . .
O7 O 0.54676(11) 0.80061(15) 0.78453(9) 0.0207(5) Uani 1 1 d . U . . .
O8 O 0.63846(11) 0.88495(14) 0.83226(9) 0.0206(5) Uani 1 1 d . U . . .
O9 O 0.76013(12) 0.85232(14) 0.66531(9) 0.0216(5) Uani 1 1 d . U . . .
O12 O 0.75852(16) 0.96746(17) 0.58893(11) 0.0440(8) Uani 1 1 d . U . . .
O13 O 0.85045(11) 0.73402(14) 0.77159(9) 0.0201(5) Uani 1 1 d . U . . .
O14 O 0.86959(12) 0.82782(15) 0.85299(9) 0.0248(6) Uani 1 1 d . U . . .
O15 O 0.96019(12) 0.82618(16) 0.78394(10) 0.0296(6) Uani 1 1 d . U . . .
O16 O 0.94682(12) 0.69551(15) 0.84123(10) 0.0287(6) Uani 1 1 d . U . . .
Si1 Si 0.75056(5) 0.54001(6) 0.64760(4) 0.0159(2) Uani 1 1 d . U . . .
Si2 Si 0.61842(4) 0.79138(6) 0.81266(4) 0.0176(2) Uani 1 1 d . U . . .
Si3 Si 0.74350(5) 0.94489(6) 0.64801(4) 0.0184(2) Uani 1 1 d . U . . .
Si4 Si 0.90499(4) 0.76752(6) 0.81100(4) 0.0188(2) Uani 1 1 d . U . . .
Co1 Co 0.77528(2) 0.24671(3) 0.57889(2) 0.01929(10) Uani 1 1 d . U . . .
C201 C 0.4378(2) 0.7667(3) 0.53498(16) 0.0339(16) Uani 0.663(7) 1 d G U P D 1
C202 C 0.4377(2) 0.8500(3) 0.51982(19) 0.043(2) Uani 0.663(7) 1 d G U P D 1
H202 H 0.4588 0.8663 0.4889 0.052 Uiso 0.663(7) 1 calc R U P D 1
C203 C 0.4068(3) 0.9096(2) 0.5499(3) 0.061(2) Uani 0.663(7) 1 d G U P D 1
H203 H 0.4067 0.9666 0.5396 0.073 Uiso 0.663(7) 1 calc R U P D 1
C204 C 0.3759(3) 0.8858(3) 0.5952(2) 0.074(3) Uani 0.663(7) 1 d G U P D 1
H204 H 0.3547 0.9265 0.6158 0.089 Uiso 0.663(7) 1 calc R U P D 1
C205 C 0.3759(3) 0.8025(4) 0.61040(17) 0.064(2) Uani 0.663(7) 1 d G U P D 1
H205 H 0.3548 0.7862 0.6414 0.077 Uiso 0.663(7) 1 calc R U P D 1
C206 C 0.4069(3) 0.7429(3) 0.58028(17) 0.039(2) Uani 0.663(7) 1 d G U P D 1
H206 H 0.4069 0.6859 0.5906 0.047 Uiso 0.663(7) 1 calc R U P D 1
C207 C 0.4698(5) 0.7021(6) 0.5027(3) 0.054(3) Uani 0.663(7) 1 d . U P D 1
H20D H 0.4598 0.7126 0.4659 0.081 Uiso 0.663(7) 1 calc R U P D 1
H20E H 0.4537 0.6467 0.5123 0.081 Uiso 0.663(7) 1 calc R U P D 1
H20F H 0.5171 0.7045 0.5086 0.081 Uiso 0.663(7) 1 calc R U P D 1
C20A C 0.4068(5) 0.8153(7) 0.5773(4) 0.050(3) Uani 0.337(7) 1 d G U P D 2
C21A C 0.4249(5) 0.8582(4) 0.5328(5) 0.047(4) Uani 0.337(7) 1 d G U P D 2
H21A H 0.4188 0.9170 0.5307 0.056 Uiso 0.337(7) 1 calc R U P D 2
C22A C 0.4519(5) 0.8152(6) 0.4915(4) 0.039(3) Uani 0.337(7) 1 d G U P D 2
H22D H 0.4642 0.8445 0.4611 0.047 Uiso 0.337(7) 1 calc R U P D 2
C23A C 0.4608(5) 0.7292(6) 0.4947(3) 0.036(4) Uani 0.337(7) 1 d G U P D 2
H23D H 0.4793 0.6998 0.4665 0.044 Uiso 0.337(7) 1 calc R U P D 2
C24A C 0.4428(5) 0.6864(4) 0.5391(4) 0.034(3) Uani 0.337(7) 1 d G U P D 2
H24D H 0.4489 0.6276 0.5413 0.041 Uiso 0.337(7) 1 calc R U P D 2
C25A C 0.4158(5) 0.7294(7) 0.5804(3) 0.054(5) Uani 0.337(7) 1 d G U P D 2
H25A H 0.4034 0.7001 0.6108 0.064 Uiso 0.337(7) 1 calc R U P D 2
C26A C 0.3739(14) 0.8707(14) 0.6118(10) 0.095(9) Uani 0.337(7) 1 d . U P D 2
H26D H 0.3835 0.9287 0.6024 0.142 Uiso 0.337(7) 1 calc R U P D 2
H26E H 0.3889 0.8603 0.6476 0.142 Uiso 0.337(7) 1 calc R U P D 2
H26F H 0.3268 0.8611 0.6091 0.142 Uiso 0.337(7) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O5 2.220(2) . ?
Ce1 O13 2.249(2) . ?
Ce1 O9 2.253(2) . ?
Ce1 O1 2.267(2) . ?
C1 O2 1.443(4) . ?
C1 C2 1.513(5) . ?
C1 C4 1.520(5) . ?
C1 C3 1.528(5) . ?
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 O3 1.443(4) . ?
C5 C6 1.514(5) . ?
C5 C7 1.522(5) . ?
C5 C8 1.526(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 O4 1.442(4) . ?
C9 C10 1.515(5) . ?
C9 C12 1.519(5) . ?
C9 C11 1.525(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 . ?
C13 O6 1.437(4) . ?
C13 C16 1.514(5) . ?
C13 C15 1.523(5) . ?
C13 C14 1.523(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 O7 1.444(4) . ?
C17 C20 1.515(5) . ?
C17 C18 1.519(5) . ?
C17 C19 1.526(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 O8 1.437(4) . ?
C21 C24 1.520(5) . ?
C21 C23 1.525(5) . ?
C21 C22 1.528(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 O10 1.448(5) . ?
C25 C28 1.486(6) . ?
C25 C26 1.520(5) . ?
C25 C27 1.544(6) . ?
C25 O10A 1.621(14) . ?
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 O10A 1.903(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O11 1.433(4) . ?
C29 O11A 1.477(14) . ?
C29 C31 1.510(5) . ?
C29 C30 1.516(5) . ?
C29 C32 1.521(5) . ?
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 O12 1.453(4) . ?
C33 C36 1.468(6) . ?
C33 C35 1.496(5) . ?
C33 C34 1.519(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 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O14 1.429(4) . ?
C37 C40 1.515(5) . ?
C37 C38 1.518(5) . ?
C37 C39 1.532(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 . ?
C41 O15 1.432(4) . ?
C41 C43 1.508(6) . ?
C41 C42 1.511(5) . ?
C41 C44 1.516(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O16 1.430(4) . ?
C45 C48 1.506(5) . ?
C45 C47 1.514(5) . ?
C45 C46 1.523(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C53 1.412(6) . ?
C49 C50 1.418(6) . ?
C49 Co1 2.022(4) . ?
C49 H49 1.0000 . ?
C50 C51 1.420(6) . ?
C50 Co1 2.030(4) . ?
C50 H50 1.0000 . ?
C51 C52 1.412(6) . ?
C51 Co1 2.012(4) . ?
C51 H51 1.0000 . ?
C52 C53 1.413(6) . ?
C52 Co1 2.023(4) . ?
C52 H52 1.0000 . ?
C53 Co1 2.024(4) . ?
C53 H53 1.0000 . ?
C54 C58 1.408(5) . ?
C54 C55 1.415(5) . ?
C54 Co1 2.025(4) . ?
C54 H54 1.0000 . ?
C55 C56 1.416(5) . ?
C55 Co1 2.024(4) . ?
C55 H55 1.0000 . ?
C56 C57 1.413(5) . ?
C56 Co1 2.032(4) . ?
C56 H56 1.0000 . ?
C57 C58 1.425(5) . ?
C57 Co1 2.025(4) . ?
C57 H57 1.0000 . ?
C58 Co1 2.023(4) . ?
C58 H58 1.0000 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 C107 1.490(14) . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
O11 Si3 1.645(3) . ?
O10 Si3 1.653(3) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C10A C16A 1.518(18) . ?
C11A C12A 1.3900 . ?
C11A H11D 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12D 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14D 0.9500 . ?
C15A H15D 0.9500 . ?
O11A Si3 1.555(13) . ?
O10A Si3 1.666(13) . ?
O10A O12 1.759(14) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
O1 Si1 1.587(2) . ?
O2 Si1 1.642(2) . ?
O3 Si1 1.646(2) . ?
O4 Si1 1.638(2) . ?
O5 Si2 1.589(2) . ?
O6 Si2 1.639(2) . ?
O7 Si2 1.635(2) . ?
O8 Si2 1.631(2) . ?
O9 Si3 1.583(2) . ?
O12 Si3 1.598(3) . ?
O13 Si4 1.590(2) . ?
O14 Si4 1.630(3) . ?
O15 Si4 1.637(3) . ?
O16 Si4 1.627(3) . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 C207 1.487(9) . ?
C202 C203 1.3900 . ?
C202 H202 0.9500 . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 H20D 0.9800 . ?
C207 H20E 0.9800 . ?
C207 H20F 0.9800 . ?
C20A C21A 1.3900 . ?
C20A C25A 1.3900 . ?
C20A C26A 1.43(2) . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22D 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23D 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24D 0.9500 . ?
C25A H25A 0.9500 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 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
O5 Ce1 O13 109.23(8) . . ?
O5 Ce1 O9 110.77(9) . . ?
O13 Ce1 O9 114.38(9) . . ?
O5 Ce1 O1 108.99(8) . . ?
O13 Ce1 O1 106.34(8) . . ?
O9 Ce1 O1 106.91(9) . . ?
O2 C1 C2 110.6(3) . . ?
O2 C1 C4 109.1(3) . . ?
C2 C1 C4 112.1(3) . . ?
O2 C1 C3 105.6(3) . . ?
C2 C1 C3 109.9(3) . . ?
C4 C1 C3 109.4(3) . . ?
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 . . ?
O3 C5 C6 108.2(3) . . ?
O3 C5 C7 111.3(3) . . ?
C6 C5 C7 111.4(3) . . ?
O3 C5 C8 105.8(3) . . ?
C6 C5 C8 109.9(3) . . ?
C7 C5 C8 110.1(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 . . ?
O4 C9 C10 105.1(3) . . ?
O4 C9 C12 110.9(3) . . ?
C10 C9 C12 110.7(3) . . ?
O4 C9 C11 108.0(3) . . ?
C10 C9 C11 110.4(3) . . ?
C12 C9 C11 111.6(3) . . ?
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 . . ?
O6 C13 C16 105.6(3) . . ?
O6 C13 C15 108.7(3) . . ?
C16 C13 C15 109.8(3) . . ?
O6 C13 C14 110.9(3) . . ?
C16 C13 C14 111.0(3) . . ?
C15 C13 C14 110.6(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 . . ?
O7 C17 C20 111.9(3) . . ?
O7 C17 C18 106.2(3) . . ?
C20 C17 C18 110.3(3) . . ?
O7 C17 C19 108.2(3) . . ?
C20 C17 C19 110.7(3) . . ?
C18 C17 C19 109.4(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 . . ?
O8 C21 C24 105.9(3) . . ?
O8 C21 C23 108.4(3) . . ?
C24 C21 C23 110.3(3) . . ?
O8 C21 C22 111.8(3) . . ?
C24 C21 C22 109.9(3) . . ?
C23 C21 C22 110.5(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 . . ?
O10 C25 C28 111.9(3) . . ?
O10 C25 C26 113.1(3) . . ?
C28 C25 C26 112.3(4) . . ?
O10 C25 C27 102.1(3) . . ?
C28 C25 C27 108.0(4) . . ?
C26 C25 C27 108.9(4) . . ?
C28 C25 O10A 75.4(5) . . ?
C26 C25 O10A 100.4(5) . . ?
C27 C25 O10A 145.8(5) . . ?
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 O10A 55.5(4) . . ?
C25 C28 H28A 109.5 . . ?
O10A C28 H28A 63.4 . . ?
C25 C28 H28B 109.5 . . ?
O10A C28 H28B 96.9 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
O10A C28 H28C 153.3 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O11 C29 C31 104.4(3) . . ?
O11A C29 C31 130.7(6) . . ?
O11 C29 C30 112.4(3) . . ?
O11A C29 C30 107.4(5) . . ?
C31 C29 C30 110.3(3) . . ?
O11 C29 C32 109.9(3) . . ?
O11A C29 C32 85.4(6) . . ?
C31 C29 C32 109.1(3) . . ?
C30 C29 C32 110.6(3) . . ?
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 . . ?
O12 C33 C36 110.8(3) . . ?
O12 C33 C35 102.6(3) . . ?
C36 C33 C35 115.8(4) . . ?
O12 C33 C34 107.5(3) . . ?
C36 C33 C34 109.3(4) . . ?
C35 C33 C34 110.4(3) . . ?
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 . . ?
O14 C37 C40 112.4(3) . . ?
O14 C37 C38 109.2(3) . . ?
C40 C37 C38 110.4(3) . . ?
O14 C37 C39 104.8(3) . . ?
C40 C37 C39 110.8(4) . . ?
C38 C37 C39 109.1(3) . . ?
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 . . ?
O15 C41 C43 112.8(3) . . ?
O15 C41 C42 106.5(3) . . ?
C43 C41 C42 109.3(4) . . ?
O15 C41 C44 107.5(3) . . ?
C43 C41 C44 109.7(4) . . ?
C42 C41 C44 111.1(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O16 C45 C48 108.4(3) . . ?
O16 C45 C47 106.9(3) . . ?
C48 C45 C47 112.0(4) . . ?
O16 C45 C46 109.5(3) . . ?
C48 C45 C46 110.0(3) . . ?
C47 C45 C46 109.8(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C53 C49 C50 108.9(4) . . ?
C53 C49 Co1 69.7(2) . . ?
C50 C49 Co1 69.8(2) . . ?
C53 C49 H49 125.6 . . ?
C50 C49 H49 125.6 . . ?
Co1 C49 H49 125.6 . . ?
C49 C50 C51 106.7(4) . . ?
C49 C50 Co1 69.2(2) . . ?
C51 C50 Co1 68.7(2) . . ?
C49 C50 H50 126.6 . . ?
C51 C50 H50 126.6 . . ?
Co1 C50 H50 126.6 . . ?
C52 C51 C50 108.8(4) . . ?
C52 C51 Co1 69.9(2) . . ?
C50 C51 Co1 70.1(2) . . ?
C52 C51 H51 125.6 . . ?
C50 C51 H51 125.6 . . ?
Co1 C51 H51 125.6 . . ?
C51 C52 C53 107.9(4) . . ?
C51 C52 Co1 69.1(2) . . ?
C53 C52 Co1 69.6(2) . . ?
C51 C52 H52 126.1 . . ?
C53 C52 H52 126.1 . . ?
Co1 C52 H52 126.1 . . ?
C49 C53 C52 107.8(4) . . ?
C49 C53 Co1 69.5(3) . . ?
C52 C53 Co1 69.5(2) . . ?
C49 C53 H53 126.1 . . ?
C52 C53 H53 126.1 . . ?
Co1 C53 H53 126.1 . . ?
C58 C54 C55 107.5(3) . . ?
C58 C54 Co1 69.6(2) . . ?
C55 C54 Co1 69.5(2) . . ?
C58 C54 H54 126.2 . . ?
C55 C54 H54 126.2 . . ?
Co1 C54 H54 126.2 . . ?
C54 C55 C56 108.8(3) . . ?
C54 C55 Co1 69.6(2) . . ?
C56 C55 Co1 69.9(2) . . ?
C54 C55 H55 125.6 . . ?
C56 C55 H55 125.6 . . ?
Co1 C55 H55 125.6 . . ?
C57 C56 C55 107.4(3) . . ?
C57 C56 Co1 69.3(2) . . ?
C55 C56 Co1 69.3(2) . . ?
C57 C56 H56 126.3 . . ?
C55 C56 H56 126.3 . . ?
Co1 C56 H56 126.3 . . ?
C56 C57 C58 108.0(4) . . ?
C56 C57 Co1 69.9(2) . . ?
C58 C57 Co1 69.3(2) . . ?
C56 C57 H57 126.0 . . ?
C58 C57 H57 126.0 . . ?
Co1 C57 H57 126.0 . . ?
C54 C58 C57 108.2(4) . . ?
C54 C58 Co1 69.7(2) . . ?
C57 C58 Co1 69.4(2) . . ?
C54 C58 H58 125.9 . . ?
C57 C58 H58 125.9 . . ?
Co1 C58 H58 125.9 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C107 118.8(7) . . ?
C106 C101 C107 121.2(7) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C29 O11 Si3 129.8(3) . . ?
C25 O10 Si3 129.5(3) . . ?
C101 C107 H10D 109.5 . . ?
C101 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C101 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C11A C10A C15A 120.0 . . ?
C11A C10A C16A 111.2(11) . . ?
C15A C10A C16A 128.7(11) . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11D 120.0 . . ?
C12A C11A H11D 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12D 120.0 . . ?
C11A C12A H12D 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14D 120.0 . . ?
C15A C14A H14D 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C14A C15A H15D 120.0 . . ?
C10A C15A H15D 120.0 . . ?
C29 O11A Si3 133.9(9) . . ?
C25 O10A Si3 117.2(8) . . ?
C25 O10A O12 168.4(8) . . ?
Si3 O10A O12 55.5(4) . . ?
C25 O10A C28 49.1(4) . . ?
Si3 O10A C28 164.6(8) . . ?
O12 O10A C28 139.3(8) . . ?
C10A C16A H16D 109.5 . . ?
C10A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C10A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
Si1 O1 Ce1 172.19(15) . . ?
C1 O2 Si1 129.0(2) . . ?
C5 O3 Si1 128.0(2) . . ?
C9 O4 Si1 129.6(2) . . ?
Si2 O5 Ce1 166.31(15) . . ?
C13 O6 Si2 129.5(2) . . ?
C17 O7 Si2 128.4(2) . . ?
C21 O8 Si2 132.2(2) . . ?
Si3 O9 Ce1 151.84(15) . . ?
C33 O12 Si3 132.0(3) . . ?
C33 O12 O10A 144.2(5) . . ?
Si3 O12 O10A 59.3(4) . . ?
Si4 O13 Ce1 153.50(14) . . ?
C37 O14 Si4 132.6(2) . . ?
C41 O15 Si4 129.3(2) . . ?
C45 O16 Si4 132.1(2) . . ?
O1 Si1 O4 115.59(13) . . ?
O1 Si1 O2 114.73(13) . . ?
O4 Si1 O2 103.64(12) . . ?
O1 Si1 O3 114.53(13) . . ?
O4 Si1 O3 102.99(12) . . ?
O2 Si1 O3 103.82(12) . . ?
O5 Si2 O8 107.44(13) . . ?
O5 Si2 O7 114.69(13) . . ?
O8 Si2 O7 105.90(13) . . ?
O5 Si2 O6 113.41(13) . . ?
O8 Si2 O6 110.99(13) . . ?
O7 Si2 O6 104.20(13) . . ?
O11A Si3 O9 123.3(5) . . ?
O11A Si3 O12 113.5(5) . . ?
O9 Si3 O12 115.78(14) . . ?
O9 Si3 O11 113.11(16) . . ?
O12 Si3 O11 103.50(17) . . ?
O9 Si3 O10 111.83(15) . . ?
O12 Si3 O10 107.90(17) . . ?
O11 Si3 O10 103.70(17) . . ?
O11A Si3 O10A 106.4(7) . . ?
O9 Si3 O10A 118.5(4) . . ?
O12 Si3 O10A 65.2(5) . . ?
O13 Si4 O16 115.18(13) . . ?
O13 Si4 O14 107.75(13) . . ?
O16 Si4 O14 109.93(14) . . ?
O13 Si4 O15 114.04(13) . . ?
O16 Si4 O15 104.23(14) . . ?
O14 Si4 O15 105.24(14) . . ?
C51 Co1 C49 68.74(19) . . ?
C51 Co1 C52 40.96(16) . . ?
C49 Co1 C52 68.71(18) . . ?
C51 Co1 C58 152.56(17) . . ?
C49 Co1 C58 127.77(19) . . ?
C52 Co1 C58 118.69(16) . . ?
C51 Co1 C53 68.90(19) . . ?
C49 Co1 C53 40.84(17) . . ?
C52 Co1 C53 40.88(17) . . ?
C58 Co1 C53 108.02(18) . . ?
C51 Co1 C55 106.44(17) . . ?
C49 Co1 C55 153.64(17) . . ?
C52 Co1 C55 125.56(17) . . ?
C58 Co1 C55 68.48(16) . . ?
C53 Co1 C55 163.68(17) . . ?
C51 Co1 C57 164.15(17) . . ?
C49 Co1 C57 108.66(18) . . ?
C52 Co1 C57 154.08(17) . . ?
C58 Co1 C57 41.23(15) . . ?
C53 Co1 C57 120.07(18) . . ?
C55 Co1 C57 68.56(16) . . ?
C51 Co1 C54 117.69(17) . . ?
C49 Co1 C54 164.70(18) . . ?
C52 Co1 C54 106.34(16) . . ?
C58 Co1 C54 40.72(16) . . ?
C53 Co1 C54 126.16(17) . . ?
C55 Co1 C54 40.91(15) . . ?
C57 Co1 C54 69.08(16) . . ?
C51 Co1 C50 41.13(17) . . ?
C49 Co1 C50 40.96(18) . . ?
C52 Co1 C50 69.22(17) . . ?
C58 Co1 C50 165.38(18) . . ?
C53 Co1 C50 69.18(18) . . ?
C55 Co1 C50 118.30(17) . . ?
C57 Co1 C50 126.75(17) . . ?
C54 Co1 C50 152.45(18) . . ?
C51 Co1 C56 125.81(17) . . ?
C49 Co1 C56 119.69(17) . . ?
C52 Co1 C56 163.44(17) . . ?
C58 Co1 C56 68.96(15) . . ?
C53 Co1 C56 154.36(17) . . ?
C55 Co1 C56 40.86(15) . . ?
C57 Co1 C56 40.77(15) . . ?
C54 Co1 C56 69.15(14) . . ?
C50 Co1 C56 107.00(16) . . ?
C202 C201 C206 120.0 . . ?
C202 C201 C207 120.6(5) . . ?
C206 C201 C207 119.4(5) . . ?
C203 C202 C201 120.0 . . ?
C203 C202 H202 120.0 . . ?
C201 C202 H202 120.0 . . ?
C202 C203 C204 120.0 . . ?
C202 C203 H203 120.0 . . ?
C204 C203 H203 120.0 . . ?
C205 C204 C203 120.0 . . ?
C205 C204 H204 120.0 . . ?
C203 C204 H204 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
C204 C205 H205 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 H206 120.0 . . ?
C201 C206 H206 120.0 . . ?
C201 C207 H20D 109.5 . . ?
C201 C207 H20E 109.5 . . ?
H20D C207 H20E 109.5 . . ?
C201 C207 H20F 109.5 . . ?
H20D C207 H20F 109.5 . . ?
H20E C207 H20F 109.5 . . ?
C21A C20A C25A 120.0 . . ?
C21A C20A C26A 109.9(13) . . ?
C25A C20A C26A 129.7(13) . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22D 120.0 . . ?
C21A C22A H22D 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23D 120.0 . . ?
C24A C23A H23D 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24D 120.0 . . ?
C23A C24A H24D 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C20A C25A H25A 120.0 . . ?
C20A C26A H26D 109.5 . . ?
C20A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C20A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?

_refine_diff_density_max         2.046
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.091


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_3_neumo_jfr247a_0ma
_database_code_depnum_ccdc_archive 'CCDC 1826886'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H144 Ce K N2 O22 Si4'
_chemical_formula_weight         1609.40

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   25.933(3)
_cell_length_b                   26.147(3)
_cell_length_c                   26.188(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17757(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      2.353
_cell_measurement_theta_max      24.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             6904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.254
_exptl_absorpt_coefficient_mu    0.675
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_T_max  0.7457
_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                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            196396
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.352
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             39176
_reflns_number_gt                36244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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.
;

_vrf_PLAT412_3_neumo_jfr247a_0ma 
;
PROBLEM: Short Intra XH3 .. XHn   H46A   ..  H40F  ..  1.65 Ang.  
RESPONSE: There is a disorder of the silanol ligand.
;

_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep/POV-Ray
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          'Refined as a 2-component twin.,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)+(0.0163P)²+21.8611P] 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_abs_structure_details 
;
 Flack x determined using 15141 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.048(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         39176
_refine_ls_number_parameters     1797
_refine_ls_number_restraints     1809
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3016(3) 0.1231(3) 0.0670(2) 0.0269(13) Uani 1 1 d . U . . .
C2 C 0.2478(3) 0.1013(3) 0.0592(3) 0.0455(19) Uani 1 1 d . U . . .
H2A H 0.2393 0.0783 0.0875 0.068 Uiso 1 1 calc R U . . .
H2B H 0.2466 0.0823 0.0270 0.068 Uiso 1 1 calc R U . . .
H2C H 0.2227 0.1294 0.0581 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3135(3) 0.1605(3) 0.0240(3) 0.0382(17) Uani 1 1 d . U . . .
H3A H 0.3483 0.1744 0.0286 0.057 Uiso 1 1 calc R U . . .
H3B H 0.2884 0.1885 0.0246 0.057 Uiso 1 1 calc R U . . .
H3C H 0.3115 0.1428 -0.0089 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3405(3) 0.0804(3) 0.0672(3) 0.0435(18) Uani 1 1 d . U . . .
H4A H 0.3747 0.0941 0.0754 0.065 Uiso 1 1 calc R U . . .
H4B H 0.3416 0.0643 0.0334 0.065 Uiso 1 1 calc R U . . .
H4C H 0.3307 0.0548 0.0928 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4255(2) 0.2377(2) 0.1246(2) 0.0199(12) Uani 1 1 d . U . . .
C6 C 0.4432(2) 0.2577(3) 0.0723(2) 0.0289(13) Uani 1 1 d . U . . .
H6A H 0.4146 0.2755 0.0555 0.043 Uiso 1 1 calc R U . . .
H6B H 0.4543 0.2289 0.0510 0.043 Uiso 1 1 calc R U . . .
H6C H 0.4721 0.2814 0.0769 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4693(3) 0.2085(3) 0.1498(3) 0.0355(16) Uani 1 1 d . U . . .
H7A H 0.4579 0.1956 0.1831 0.053 Uiso 1 1 calc R U . . .
H7B H 0.4989 0.2313 0.1545 0.053 Uiso 1 1 calc R U . . .
H7C H 0.4794 0.1796 0.1281 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4074(3) 0.2820(3) 0.1570(3) 0.0371(17) Uani 1 1 d . U . . .
H8A H 0.3981 0.2696 0.1911 0.056 Uiso 1 1 calc R U . . .
H8B H 0.3772 0.2979 0.1410 0.056 Uiso 1 1 calc R U . . .
H8C H 0.4351 0.3073 0.1599 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3739(3) 0.0940(3) 0.2181(3) 0.0285(14) Uani 1 1 d . U . . .
C10 C 0.4071(3) 0.0478(3) 0.2095(3) 0.0395(17) Uani 1 1 d . U . . .
H10A H 0.3945 0.0290 0.1796 0.059 Uiso 1 1 calc R U . . .
H10B H 0.4056 0.0256 0.2396 0.059 Uiso 1 1 calc R U . . .
H10C H 0.4428 0.0585 0.2036 0.059 Uiso 1 1 calc R U . . .
C11 C 0.3914(3) 0.1240(3) 0.2650(3) 0.0369(16) Uani 1 1 d . U . . .
H11A H 0.3728 0.1566 0.2665 0.055 Uiso 1 1 calc R U . . .
H11B H 0.4285 0.1305 0.2628 0.055 Uiso 1 1 calc R U . . .
H11C H 0.3840 0.1041 0.2958 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3175(2) 0.0783(3) 0.2221(3) 0.0369(17) Uani 1 1 d . U . . .
H12A H 0.2962 0.1087 0.2282 0.055 Uiso 1 1 calc R U . . .
H12B H 0.3132 0.0543 0.2505 0.055 Uiso 1 1 calc R U . . .
H12C H 0.3067 0.0619 0.1902 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3386(2) 0.4174(2) 0.2713(2) 0.0214(12) Uani 1 1 d . U . . .
C14 C 0.3686(3) 0.4668(2) 0.2797(3) 0.0339(16) Uani 1 1 d . U . . .
H14A H 0.3580 0.4823 0.3121 0.051 Uiso 1 1 calc R U . . .
H14B H 0.3615 0.4906 0.2517 0.051 Uiso 1 1 calc R U . . .
H14C H 0.4056 0.4593 0.2808 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3561(3) 0.3920(3) 0.2223(3) 0.0354(17) Uani 1 1 d . U . . .
H15A H 0.3404 0.3581 0.2196 0.053 Uiso 1 1 calc R U . . .
H15B H 0.3937 0.3887 0.2225 0.053 Uiso 1 1 calc R U . . .
H15C H 0.3455 0.4130 0.1931 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2811(2) 0.4280(2) 0.2701(3) 0.0294(14) Uani 1 1 d . U . . .
H16A H 0.2626 0.3964 0.2616 0.044 Uiso 1 1 calc R U . . .
H16B H 0.2737 0.4541 0.2443 0.044 Uiso 1 1 calc R U . . .
H16C H 0.2699 0.4402 0.3037 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4168(2) 0.2909(3) 0.3632(3) 0.0329(16) Uani 1 1 d . U . . .
C18 C 0.4263(3) 0.2425(3) 0.3913(4) 0.051(2) Uani 1 1 d . U . . .
H18A H 0.4034 0.2158 0.3782 0.076 Uiso 1 1 calc R U . . .
H18B H 0.4196 0.2478 0.4277 0.076 Uiso 1 1 calc R U . . .
H18C H 0.4623 0.2320 0.3865 0.076 Uiso 1 1 calc R U . . .
C19 C 0.4492(4) 0.3330(4) 0.3805(6) 0.096(4) Uani 1 1 d . U . . .
H19A H 0.4340 0.3656 0.3695 0.144 Uiso 1 1 calc R U . . .
H19B H 0.4837 0.3295 0.3657 0.144 Uiso 1 1 calc R U . . .
H19C H 0.4516 0.3323 0.4178 0.144 Uiso 1 1 calc R U . . .
C20 C 0.4265(4) 0.2810(4) 0.3063(4) 0.074(3) Uani 1 1 d . U . . .
H20A H 0.4186 0.3120 0.2868 0.110 Uiso 1 1 calc R U . . .
H20B H 0.4043 0.2530 0.2946 0.110 Uiso 1 1 calc R U . . .
H20C H 0.4627 0.2717 0.3011 0.110 Uiso 1 1 calc R U . . .
C21 C 0.2708(3) 0.3707(2) 0.4190(2) 0.0260(13) Uani 1 1 d . U . . .
C22 C 0.2178(3) 0.3940(4) 0.4228(3) 0.055(2) Uani 1 1 d . U . . .
H22A H 0.2118 0.4163 0.3933 0.083 Uiso 1 1 calc R U . . .
H22B H 0.2153 0.4142 0.4542 0.083 Uiso 1 1 calc R U . . .
H22C H 0.1918 0.3668 0.4234 0.083 Uiso 1 1 calc R U . . .
C23 C 0.2797(4) 0.3310(3) 0.4595(3) 0.047(2) Uani 1 1 d . U . . .
H23A H 0.3137 0.3154 0.4545 0.070 Uiso 1 1 calc R U . . .
H23B H 0.2530 0.3046 0.4571 0.070 Uiso 1 1 calc R U . . .
H23C H 0.2783 0.3472 0.4932 0.070 Uiso 1 1 calc R U . . .
C24 C 0.3108(3) 0.4136(3) 0.4241(3) 0.0411(18) Uani 1 1 d . U . . .
H24A H 0.3456 0.3989 0.4229 0.062 Uiso 1 1 calc R U . . .
H24B H 0.3058 0.4314 0.4566 0.062 Uiso 1 1 calc R U . . .
H24C H 0.3066 0.4378 0.3958 0.062 Uiso 1 1 calc R U . . .
C25 C 0.2471(2) 0.1440(2) 0.3947(2) 0.0265(13) Uani 1 1 d . U . . .
C26 C 0.2493(3) 0.1069(3) 0.4383(3) 0.0430(18) Uani 1 1 d . U . . .
H26A H 0.2547 0.0722 0.4251 0.065 Uiso 1 1 calc R U . . .
H26B H 0.2168 0.1082 0.4574 0.065 Uiso 1 1 calc R U . . .
H26C H 0.2779 0.1160 0.4610 0.065 Uiso 1 1 calc R U . . .
C27 C 0.2411(4) 0.1977(3) 0.4161(4) 0.073(3) Uani 1 1 d . U . . .
H27A H 0.2398 0.2224 0.3880 0.109 Uiso 1 1 calc R U . . .
H27B H 0.2706 0.2056 0.4382 0.109 Uiso 1 1 calc R U . . .
H27C H 0.2092 0.1998 0.4361 0.109 Uiso 1 1 calc R U . . .
C28 C 0.2948(3) 0.1423(4) 0.3632(4) 0.067(3) Uani 1 1 d . U . . .
H28A H 0.2885 0.1591 0.3304 0.101 Uiso 1 1 calc R U . . .
H28B H 0.3048 0.1066 0.3573 0.101 Uiso 1 1 calc R U . . .
H28C H 0.3227 0.1601 0.3812 0.101 Uiso 1 1 calc R U . . .
C29 C 0.1053(2) 0.2453(2) 0.3403(3) 0.0322(14) Uani 1 1 d . U . . .
C30 C 0.1409(4) 0.2896(3) 0.3389(5) 0.085(4) Uani 1 1 d . U . . .
H30A H 0.1513 0.2985 0.3738 0.128 Uiso 1 1 calc R U . . .
H30B H 0.1234 0.3189 0.3233 0.128 Uiso 1 1 calc R U . . .
H30C H 0.1715 0.2808 0.3188 0.128 Uiso 1 1 calc R U . . .
C31 C 0.0824(4) 0.2384(4) 0.2861(3) 0.071(3) Uani 1 1 d . U . . .
H31A H 0.0544 0.2133 0.2874 0.107 Uiso 1 1 calc R U . . .
H31B H 0.1093 0.2263 0.2629 0.107 Uiso 1 1 calc R U . . .
H31C H 0.0689 0.2712 0.2739 0.107 Uiso 1 1 calc R U . . .
C32 C 0.0618(4) 0.2513(4) 0.3771(4) 0.064(3) Uani 1 1 d . U . . .
H32A H 0.0396 0.2210 0.3755 0.097 Uiso 1 1 calc R U . . .
H32B H 0.0417 0.2818 0.3682 0.097 Uiso 1 1 calc R U . . .
H32C H 0.0756 0.2551 0.4118 0.097 Uiso 1 1 calc R U . . .
C33 C 0.1457(2) 0.0876(2) 0.2521(2) 0.0240(13) Uani 1 1 d . U . . .
C34 C 0.1871(3) 0.0497(3) 0.2708(3) 0.0401(17) Uani 1 1 d . U . . .
H34A H 0.1748 0.0322 0.3016 0.060 Uiso 1 1 calc R U . . .
H34B H 0.2189 0.0684 0.2787 0.060 Uiso 1 1 calc R U . . .
H34C H 0.1940 0.0244 0.2441 0.060 Uiso 1 1 calc R U . . .
C35 C 0.1638(3) 0.1129(3) 0.2046(3) 0.0447(19) Uani 1 1 d . U . . .
H35A H 0.1379 0.1377 0.1932 0.067 Uiso 1 1 calc R U . . .
H35B H 0.1690 0.0871 0.1779 0.067 Uiso 1 1 calc R U . . .
H35C H 0.1964 0.1306 0.2112 0.067 Uiso 1 1 calc R U . . .
C36 C 0.0961(3) 0.0578(3) 0.2445(3) 0.0404(18) Uani 1 1 d . U . . .
H36A H 0.0684 0.0813 0.2344 0.061 Uiso 1 1 calc R U . . .
H36B H 0.0866 0.0407 0.2765 0.061 Uiso 1 1 calc R U . . .
H36C H 0.1011 0.0321 0.2178 0.061 Uiso 1 1 calc R U . . .
C37 C 0.1259(3) 0.4195(3) 0.1925(4) 0.0518(13) Uani 1 1 d . U . . .
C41 C 0.0861(3) 0.2669(3) 0.1212(3) 0.0352(16) Uani 1 1 d . U . . .
C42 C 0.0400(3) 0.2483(5) 0.1509(4) 0.073(3) Uani 1 1 d . U . . .
H42A H 0.0517 0.2315 0.1823 0.110 Uiso 1 1 calc R U . . .
H42B H 0.0205 0.2238 0.1302 0.110 Uiso 1 1 calc R U . . .
H42C H 0.0178 0.2773 0.1596 0.110 Uiso 1 1 calc R U . . .
C43 C 0.0696(4) 0.2928(4) 0.0727(3) 0.062(3) Uani 1 1 d . U . . .
H43A H 0.1000 0.3070 0.0554 0.093 Uiso 1 1 calc R U . . .
H43B H 0.0455 0.3205 0.0808 0.093 Uiso 1 1 calc R U . . .
H43C H 0.0527 0.2679 0.0503 0.093 Uiso 1 1 calc R U . . .
C44 C 0.1226(4) 0.2239(4) 0.1093(4) 0.063(3) Uani 1 1 d . U . . .
H44A H 0.1493 0.2360 0.0858 0.095 Uiso 1 1 calc R U . . .
H44B H 0.1035 0.1957 0.0934 0.095 Uiso 1 1 calc R U . . .
H44C H 0.1387 0.2119 0.1409 0.095 Uiso 1 1 calc R U . . .
C45 C 0.2337(3) 0.3474(3) 0.0738(3) 0.0416(17) Uani 1 1 d . U . . .
C46 C 0.2622(4) 0.3867(5) 0.1021(5) 0.099(4) Uani 1 1 d . U . . .
H46A H 0.2377 0.4102 0.1184 0.149 Uiso 1 1 calc R U . . .
H46B H 0.2843 0.4059 0.0785 0.149 Uiso 1 1 calc R U . . .
H46C H 0.2836 0.3704 0.1283 0.149 Uiso 1 1 calc R U . . .
C47 C 0.2632(5) 0.2981(5) 0.0726(5) 0.097(4) Uani 1 1 d . U . . .
H47A H 0.2391 0.2694 0.0706 0.145 Uiso 1 1 calc R U . . .
H47B H 0.2840 0.2951 0.1037 0.145 Uiso 1 1 calc R U . . .
H47C H 0.2859 0.2977 0.0427 0.145 Uiso 1 1 calc R U . . .
C48 C 0.2228(4) 0.3612(5) 0.0199(4) 0.084(4) Uani 1 1 d . U . . .
H48A H 0.1964 0.3382 0.0061 0.126 Uiso 1 1 calc R U . . .
H48B H 0.2544 0.3581 -0.0003 0.126 Uiso 1 1 calc R U . . .
H48C H 0.2102 0.3966 0.0183 0.126 Uiso 1 1 calc R U . . .
C49 C 0.8677(2) 0.2688(3) 0.4239(2) 0.0282(14) Uani 1 1 d . U . . .
C50 C 0.8353(3) 0.2220(3) 0.4071(3) 0.0358(16) Uani 1 1 d . U . . .
H50A H 0.8010 0.2334 0.3963 0.054 Uiso 1 1 calc R U . . .
H50B H 0.8318 0.1982 0.4359 0.054 Uiso 1 1 calc R U . . .
H50C H 0.8525 0.2047 0.3786 0.054 Uiso 1 1 calc R U . . .
C51 C 0.9210(2) 0.2516(3) 0.4389(2) 0.0309(14) Uani 1 1 d . U . . .
H51A H 0.9417 0.2813 0.4489 0.046 Uiso 1 1 calc R U . . .
H51B H 0.9374 0.2344 0.4099 0.046 Uiso 1 1 calc R U . . .
H51C H 0.9187 0.2277 0.4677 0.046 Uiso 1 1 calc R U . . .
C52 C 0.8414(3) 0.2971(3) 0.4664(3) 0.0432(19) Uani 1 1 d . U . . .
H52A H 0.8625 0.3265 0.4765 0.065 Uiso 1 1 calc R U . . .
H52B H 0.8370 0.2742 0.4957 0.065 Uiso 1 1 calc R U . . .
H52C H 0.8076 0.3091 0.4548 0.065 Uiso 1 1 calc R U . . .
C53 C 0.9195(2) 0.3807(3) 0.2958(3) 0.0286(14) Uani 1 1 d . U . . .
C54 C 0.9207(3) 0.4071(3) 0.2431(3) 0.0397(17) Uani 1 1 d . U . . .
H54A H 0.9187 0.3811 0.2162 0.059 Uiso 1 1 calc R U . . .
H54B H 0.9529 0.4264 0.2395 0.059 Uiso 1 1 calc R U . . .
H54C H 0.8913 0.4304 0.2401 0.059 Uiso 1 1 calc R U . . .
C55 C 0.9254(3) 0.4191(3) 0.3384(3) 0.0439(18) Uani 1 1 d . U . . .
H55A H 0.9221 0.4017 0.3713 0.066 Uiso 1 1 calc R U . . .
H55B H 0.8984 0.4452 0.3354 0.066 Uiso 1 1 calc R U . . .
H55C H 0.9593 0.4354 0.3360 0.066 Uiso 1 1 calc R U . . .
C56 C 0.9614(3) 0.3402(3) 0.2990(4) 0.051(2) Uani 1 1 d . U . . .
H56A H 0.9590 0.3224 0.3318 0.077 Uiso 1 1 calc R U . . .
H56B H 0.9953 0.3566 0.2960 0.077 Uiso 1 1 calc R U . . .
H56C H 0.9570 0.3156 0.2711 0.077 Uiso 1 1 calc R U . . .
C57 C 0.7739(3) 0.4136(3) 0.3782(3) 0.0321(15) Uani 1 1 d . U . . .
C58 C 0.7260(3) 0.3845(4) 0.3971(4) 0.059(2) Uani 1 1 d . U . . .
H58A H 0.7320 0.3721 0.4319 0.088 Uiso 1 1 calc R U . . .
H58B H 0.7193 0.3553 0.3745 0.088 Uiso 1 1 calc R U . . .
H58C H 0.6961 0.4074 0.3969 0.088 Uiso 1 1 calc R U . . .
C59 C 0.7664(4) 0.4315(4) 0.3250(4) 0.066(3) Uani 1 1 d . U . . .
H59A H 0.7921 0.4578 0.3170 0.099 Uiso 1 1 calc R U . . .
H59B H 0.7317 0.4459 0.3213 0.099 Uiso 1 1 calc R U . . .
H59C H 0.7704 0.4026 0.3015 0.099 Uiso 1 1 calc R U . . .
C60 C 0.7836(4) 0.4556(4) 0.4159(4) 0.076(3) Uani 1 1 d . U . . .
H60A H 0.8110 0.4780 0.4031 0.114 Uiso 1 1 calc R U . . .
H60B H 0.7942 0.4408 0.4486 0.114 Uiso 1 1 calc R U . . .
H60C H 0.7520 0.4755 0.4207 0.114 Uiso 1 1 calc R U . . .
C61 C 0.6943(2) 0.0806(2) 0.3838(2) 0.0240(13) Uani 1 1 d . U . . .
C62 C 0.6504(3) 0.0808(3) 0.4238(3) 0.0399(17) Uani 1 1 d . U . . .
H62A H 0.6568 0.1078 0.4489 0.060 Uiso 1 1 calc R U . . .
H62B H 0.6491 0.0476 0.4411 0.060 Uiso 1 1 calc R U . . .
H62C H 0.6174 0.0872 0.4067 0.060 Uiso 1 1 calc R U . . .
C63 C 0.6839(3) 0.0397(2) 0.3441(3) 0.0305(15) Uani 1 1 d . U . . .
H63A H 0.7116 0.0398 0.3187 0.046 Uiso 1 1 calc R U . . .
H63B H 0.6509 0.0466 0.3272 0.046 Uiso 1 1 calc R U . . .
H63C H 0.6824 0.0061 0.3608 0.046 Uiso 1 1 calc R U . . .
C64 C 0.7456(3) 0.0710(3) 0.4104(3) 0.051(2) Uani 1 1 d . U . . .
H64A H 0.7734 0.0713 0.3852 0.076 Uiso 1 1 calc R U . . .
H64B H 0.7446 0.0377 0.4276 0.076 Uiso 1 1 calc R U . . .
H64C H 0.7516 0.0980 0.4357 0.076 Uiso 1 1 calc R U . . .
C65 C 0.6282(3) 0.2347(3) 0.4162(3) 0.0301(14) Uani 1 1 d . U . . .
C66 C 0.5926(4) 0.2256(4) 0.4617(3) 0.059(2) Uani 1 1 d . U . . .
H66A H 0.6026 0.1939 0.4791 0.089 Uiso 1 1 calc R U . . .
H66B H 0.5569 0.2227 0.4498 0.089 Uiso 1 1 calc R U . . .
H66C H 0.5954 0.2543 0.4856 0.089 Uiso 1 1 calc R U . . .
C67 C 0.6122(3) 0.2826(3) 0.3879(3) 0.0421(19) Uani 1 1 d . U . . .
H67A H 0.6338 0.2868 0.3575 0.063 Uiso 1 1 calc R U . . .
H67B H 0.6165 0.3124 0.4103 0.063 Uiso 1 1 calc R U . . .
H67C H 0.5760 0.2798 0.3777 0.063 Uiso 1 1 calc R U . . .
C68 C 0.6836(3) 0.2369(3) 0.4338(3) 0.0468(19) Uani 1 1 d . U . . .
H68A H 0.7062 0.2427 0.4043 0.070 Uiso 1 1 calc R U . . .
H68B H 0.6929 0.2045 0.4502 0.070 Uiso 1 1 calc R U . . .
H68C H 0.6878 0.2650 0.4583 0.070 Uiso 1 1 calc R U . . .
C69 C 0.5779(2) 0.1478(2) 0.2670(2) 0.0208(11) Uani 1 1 d . U . . .
C70 C 0.5408(2) 0.1865(3) 0.2892(3) 0.0304(15) Uani 1 1 d . U . . .
H70A H 0.5262 0.1730 0.3210 0.046 Uiso 1 1 calc R U . . .
H70B H 0.5130 0.1930 0.2647 0.046 Uiso 1 1 calc R U . . .
H70C H 0.5592 0.2184 0.2963 0.046 Uiso 1 1 calc R U . . .
C71 C 0.6036(2) 0.1690(3) 0.2189(2) 0.0293(15) Uani 1 1 d . U . . .
H71A H 0.6289 0.1443 0.2062 0.044 Uiso 1 1 calc R U . . .
H71B H 0.6211 0.2013 0.2270 0.044 Uiso 1 1 calc R U . . .
H71C H 0.5774 0.1751 0.1926 0.044 Uiso 1 1 calc R U . . .
C72 C 0.5492(3) 0.0981(2) 0.2538(3) 0.0309(15) Uani 1 1 d . U . . .
H72A H 0.5738 0.0729 0.2405 0.046 Uiso 1 1 calc R U . . .
H72B H 0.5229 0.1052 0.2278 0.046 Uiso 1 1 calc R U . . .
H72C H 0.5326 0.0845 0.2846 0.046 Uiso 1 1 calc R U . . .
C73 C 0.5895(3) 0.3685(2) 0.2288(3) 0.0295(14) Uani 1 1 d . U . . .
C74 C 0.5717(3) 0.3134(3) 0.2295(4) 0.052(2) Uani 1 1 d . U . . .
H74A H 0.6015 0.2908 0.2346 0.078 Uiso 1 1 calc R U . . .
H74B H 0.5551 0.3051 0.1969 0.078 Uiso 1 1 calc R U . . .
H74C H 0.5470 0.3084 0.2574 0.078 Uiso 1 1 calc R U . . .
C75 C 0.5454(3) 0.4050(3) 0.2187(3) 0.0395(18) Uani 1 1 d . U . . .
H75A H 0.5585 0.4402 0.2178 0.059 Uiso 1 1 calc R U . . .
H75B H 0.5197 0.4018 0.2460 0.059 Uiso 1 1 calc R U . . .
H75C H 0.5294 0.3967 0.1859 0.059 Uiso 1 1 calc R U . . .
C76 C 0.6156(3) 0.3822(3) 0.2799(3) 0.050(2) Uani 1 1 d . U . . .
H76A H 0.6255 0.4183 0.2797 0.074 Uiso 1 1 calc R U . . .
H76B H 0.6463 0.3609 0.2845 0.074 Uiso 1 1 calc R U . . .
H76C H 0.5914 0.3759 0.3080 0.074 Uiso 1 1 calc R U . . .
C77 C 0.6310(2) 0.2979(3) 0.0813(3) 0.0279(14) Uani 1 1 d . U . . .
C78 C 0.6089(3) 0.2443(3) 0.0735(3) 0.0451(19) Uani 1 1 d . U . . .
H78A H 0.6367 0.2191 0.0761 0.068 Uiso 1 1 calc R U . . .
H78B H 0.5929 0.2421 0.0396 0.068 Uiso 1 1 calc R U . . .
H78C H 0.5829 0.2374 0.0997 0.068 Uiso 1 1 calc R U . . .
C79 C 0.5884(3) 0.3376(3) 0.0793(3) 0.0390(17) Uani 1 1 d . U . . .
H79A H 0.6030 0.3715 0.0860 0.058 Uiso 1 1 calc R U . . .
H79B H 0.5623 0.3296 0.1052 0.058 Uiso 1 1 calc R U . . .
H79C H 0.5724 0.3373 0.0454 0.058 Uiso 1 1 calc R U . . .
C80 C 0.6718(3) 0.3101(3) 0.0412(3) 0.0404(18) Uani 1 1 d . U . . .
H80A H 0.6866 0.3439 0.0482 0.061 Uiso 1 1 calc R U . . .
H80B H 0.6560 0.3101 0.0072 0.061 Uiso 1 1 calc R U . . .
H80C H 0.6991 0.2842 0.0425 0.061 Uiso 1 1 calc R U . . .
C81 C 0.7409(2) 0.4212(2) 0.1487(2) 0.0231(12) Uani 1 1 d . U . . .
C82 C 0.7094(3) 0.4621(3) 0.1746(4) 0.046(2) Uani 1 1 d . U . . .
H82A H 0.6982 0.4499 0.2082 0.070 Uiso 1 1 calc R U . . .
H82B H 0.6790 0.4700 0.1537 0.070 Uiso 1 1 calc R U . . .
H82C H 0.7303 0.4930 0.1787 0.070 Uiso 1 1 calc R U . . .
C83 C 0.7616(3) 0.4418(3) 0.0979(3) 0.0385(16) Uani 1 1 d . U . . .
H83A H 0.7820 0.4152 0.0809 0.058 Uiso 1 1 calc R U . . .
H83B H 0.7835 0.4717 0.1043 0.058 Uiso 1 1 calc R U . . .
H83C H 0.7327 0.4517 0.0759 0.058 Uiso 1 1 calc R U . . .
C84 C 0.7852(3) 0.4050(3) 0.1823(3) 0.0358(16) Uani 1 1 d . U . . .
H84A H 0.8090 0.3835 0.1626 0.054 Uiso 1 1 calc R U . . .
H84B H 0.7720 0.3855 0.2115 0.054 Uiso 1 1 calc R U . . .
H84C H 0.8035 0.4354 0.1947 0.054 Uiso 1 1 calc R U . . .
C85 C 0.7559(2) 0.0973(2) 0.1644(2) 0.0241(12) Uani 1 1 d . U . . .
C86 C 0.7259(3) 0.1375(3) 0.1356(3) 0.0304(15) Uani 1 1 d . U . . .
H86A H 0.7254 0.1693 0.1554 0.046 Uiso 1 1 calc R U . . .
H86B H 0.6905 0.1255 0.1303 0.046 Uiso 1 1 calc R U . . .
H86C H 0.7423 0.1436 0.1025 0.046 Uiso 1 1 calc R U . . .
C87 C 0.7593(3) 0.0478(2) 0.1329(3) 0.0357(16) Uani 1 1 d . U . . .
H87A H 0.7795 0.0223 0.1517 0.053 Uiso 1 1 calc R U . . .
H87B H 0.7761 0.0550 0.1002 0.053 Uiso 1 1 calc R U . . .
H87C H 0.7245 0.0345 0.1268 0.053 Uiso 1 1 calc R U . . .
C88 C 0.7327(3) 0.0870(3) 0.2165(3) 0.0331(15) Uani 1 1 d . U . . .
H88A H 0.7542 0.0622 0.2349 0.050 Uiso 1 1 calc R U . . .
H88B H 0.6979 0.0731 0.2123 0.050 Uiso 1 1 calc R U . . .
H88C H 0.7310 0.1189 0.2359 0.050 Uiso 1 1 calc R U . . .
C89 C 0.8516(2) 0.2456(2) 0.1130(2) 0.0244(12) Uani 1 1 d . U . . .
C90 C 0.7997(3) 0.2709(3) 0.1049(3) 0.0387(17) Uani 1 1 d . U . . .
H90A H 0.7819 0.2744 0.1378 0.058 Uiso 1 1 calc R U . . .
H90B H 0.7788 0.2499 0.0818 0.058 Uiso 1 1 calc R U . . .
H90C H 0.8047 0.3049 0.0898 0.058 Uiso 1 1 calc R U . . .
C91 C 0.8804(3) 0.2427(3) 0.0621(3) 0.0355(15) Uani 1 1 d . U . . .
H91A H 0.9127 0.2238 0.0668 0.053 Uiso 1 1 calc R U . . .
H91B H 0.8881 0.2773 0.0500 0.053 Uiso 1 1 calc R U . . .
H91C H 0.8589 0.2250 0.0368 0.053 Uiso 1 1 calc R U . . .
C92 C 0.8828(3) 0.2743(3) 0.1526(3) 0.0375(17) Uani 1 1 d . U . . .
H92A H 0.9148 0.2557 0.1595 0.056 Uiso 1 1 calc R U . . .
H92B H 0.8627 0.2773 0.1842 0.056 Uiso 1 1 calc R U . . .
H92C H 0.8910 0.3086 0.1397 0.056 Uiso 1 1 calc R U . . .
C93 C 0.9080(2) 0.1491(3) 0.2577(3) 0.0299(14) Uani 1 1 d . U . . .
C94 C 0.9192(3) 0.2008(3) 0.2817(3) 0.0393(17) Uani 1 1 d . U . . .
H94A H 0.9462 0.2182 0.2622 0.059 Uiso 1 1 calc R U . . .
H94B H 0.9307 0.1960 0.3170 0.059 Uiso 1 1 calc R U . . .
H94C H 0.8878 0.2217 0.2814 0.059 Uiso 1 1 calc R U . . .
C95 C 0.8695(3) 0.1200(3) 0.2878(3) 0.049(2) Uani 1 1 d . U . . .
H95A H 0.8598 0.0889 0.2691 0.073 Uiso 1 1 calc R U . . .
H95B H 0.8388 0.1412 0.2933 0.073 Uiso 1 1 calc R U . . .
H95C H 0.8844 0.1105 0.3209 0.073 Uiso 1 1 calc R U . . .
C96 C 0.9582(3) 0.1197(4) 0.2520(3) 0.057(2) Uani 1 1 d . U . . .
H96A H 0.9511 0.0856 0.2383 0.085 Uiso 1 1 calc R U . . .
H96B H 0.9749 0.1166 0.2854 0.085 Uiso 1 1 calc R U . . .
H96C H 0.9811 0.1382 0.2286 0.085 Uiso 1 1 calc R U . . .
C101 C 0.0870(3) 0.5343(3) 0.3774(3) 0.0351(16) Uani 1 1 d . U . . .
H10D H 0.1159 0.5512 0.3593 0.042 Uiso 1 1 calc R U . . .
H10E H 0.0585 0.5300 0.3526 0.042 Uiso 1 1 calc R U . . .
C102 C 0.1042(3) 0.4827(3) 0.3951(3) 0.0361(17) Uani 1 1 d . U . . .
H10F H 0.1178 0.4629 0.3658 0.043 Uiso 1 1 calc R U . . .
H10G H 0.1322 0.4865 0.4205 0.043 Uiso 1 1 calc R U . . .
C103 C 0.0751(3) 0.4052(3) 0.4298(3) 0.0370(16) Uani 1 1 d . U . . .
H10H H 0.1031 0.4049 0.4555 0.044 Uiso 1 1 calc R U . . .
H10I H 0.0876 0.3872 0.3989 0.044 Uiso 1 1 calc R U . . .
C104 C 0.0290(3) 0.3783(3) 0.4505(3) 0.0358(16) Uani 1 1 d . U . . .
H10J H -0.0004 0.3823 0.4267 0.043 Uiso 1 1 calc R U . . .
H10K H 0.0364 0.3414 0.4543 0.043 Uiso 1 1 calc R U . . .
C107 C 0.1151(3) 0.5898(3) 0.4451(3) 0.0326(15) Uani 1 1 d . U . . .
H10L H 0.1306 0.6163 0.4229 0.039 Uiso 1 1 calc R U . . .
H10M H 0.1410 0.5625 0.4501 0.039 Uiso 1 1 calc R U . . .
C108 C 0.1022(3) 0.6131(3) 0.4960(3) 0.0344(15) Uani 1 1 d . U . . .
H10N H 0.1327 0.6314 0.5096 0.041 Uiso 1 1 calc R U . . .
H10O H 0.0739 0.6382 0.4918 0.041 Uiso 1 1 calc R U . . .
C109 C 0.0762(3) 0.5959(3) 0.5800(3) 0.0315(15) Uani 1 1 d . U . . .
H10P H 0.0458 0.6188 0.5782 0.038 Uiso 1 1 calc R U . . .
H10Q H 0.1060 0.6161 0.5922 0.038 Uiso 1 1 calc R U . . .
C110 C 0.0657(3) 0.5527(3) 0.6161(3) 0.0351(16) Uani 1 1 d . U . . .
H11D H 0.0943 0.5277 0.6149 0.042 Uiso 1 1 calc R U . . .
H11E H 0.0629 0.5658 0.6515 0.042 Uiso 1 1 calc R U . . .
C111 C 0.0071(3) 0.4884(3) 0.6364(3) 0.0338(16) Uani 1 1 d . U . . .
H11F H 0.0098 0.5008 0.6720 0.041 Uiso 1 1 calc R U . . .
H11G H 0.0316 0.4597 0.6318 0.041 Uiso 1 1 calc R U . . .
C112 C -0.0473(3) 0.4710(3) 0.6253(3) 0.0404(17) Uani 1 1 d . U . . .
H11H H -0.0581 0.4461 0.6517 0.049 Uiso 1 1 calc R U . . .
H11I H -0.0708 0.5008 0.6273 0.049 Uiso 1 1 calc R U . . .
C113 C 0.0377(3) 0.6092(3) 0.3974(3) 0.0359(16) Uani 1 1 d . U . . .
H11J H 0.0545 0.6221 0.3660 0.043 Uiso 1 1 calc R U . . .
H11K H 0.0359 0.6379 0.4221 0.043 Uiso 1 1 calc R U . . .
C114 C -0.0170(3) 0.5918(3) 0.3845(3) 0.0355(15) Uani 1 1 d . U . . .
H11L H -0.0359 0.6196 0.3669 0.043 Uiso 1 1 calc R U . . .
H11M H -0.0158 0.5618 0.3615 0.043 Uiso 1 1 calc R U . . .
C115 C -0.0948(3) 0.5648(3) 0.4222(3) 0.0394(17) Uani 1 1 d . U . . .
H11N H -0.0961 0.5338 0.4005 0.047 Uiso 1 1 calc R U . . .
H11O H -0.1125 0.5929 0.4039 0.047 Uiso 1 1 calc R U . . .
C116 C -0.1213(3) 0.5548(3) 0.4708(3) 0.0379(17) Uani 1 1 d . U . . .
H11P H -0.1178 0.5849 0.4934 0.045 Uiso 1 1 calc R U . . .
H11Q H -0.1584 0.5490 0.4643 0.045 Uiso 1 1 calc R U . . .
C117 C -0.1260(2) 0.4992(3) 0.5402(3) 0.0404(15) Uani 1 1 d . U . . .
H11R H -0.1636 0.4979 0.5335 0.049 Uiso 1 1 calc R U . . .
H11S H -0.1195 0.5260 0.5661 0.049 Uiso 1 1 calc R U . . .
C118 C -0.1083(3) 0.4490(3) 0.5600(3) 0.0438(18) Uani 1 1 d . U . . .
H11T H -0.1147 0.4227 0.5335 0.053 Uiso 1 1 calc R U . . .
H11U H -0.1294 0.4400 0.5902 0.053 Uiso 1 1 calc R U . . .
C119 C -0.0246(3) 0.3728(3) 0.5233(3) 0.0422(19) Uani 1 1 d . U . . .
H11V H -0.0157 0.3361 0.5260 0.051 Uiso 1 1 calc R U . . .
H11W H -0.0566 0.3760 0.5029 0.051 Uiso 1 1 calc R U . . .
C120 C -0.0330(3) 0.3950(3) 0.5759(3) 0.0454(19) Uani 1 1 d . U . . .
H12D H -0.0578 0.3731 0.5947 0.055 Uiso 1 1 calc R U . . .
H12E H 0.0000 0.3945 0.5948 0.055 Uiso 1 1 calc R U . . .
C201 C 0.6097(2) 0.4591(2) 0.5986(3) 0.0255(14) Uani 1 1 d . U . . .
H20D H 0.6382 0.4658 0.5744 0.031 Uiso 1 1 calc R U . . .
H20E H 0.6241 0.4402 0.6281 0.031 Uiso 1 1 calc R U . . .
C202 C 0.5880(3) 0.5097(2) 0.6172(2) 0.0293(14) Uani 1 1 d . U . . .
H20F H 0.5574 0.5036 0.6390 0.035 Uiso 1 1 calc R U . . .
H20G H 0.6142 0.5280 0.6377 0.035 Uiso 1 1 calc R U . . .
C203 C 0.5614(3) 0.5906(2) 0.5894(3) 0.0290(15) Uani 1 1 d . U . . .
H20H H 0.5909 0.6064 0.6075 0.035 Uiso 1 1 calc R U . . .
H20I H 0.5313 0.5903 0.6127 0.035 Uiso 1 1 calc R U . . .
C204 C 0.5491(2) 0.6203(2) 0.5421(3) 0.0303(15) Uani 1 1 d . U . . .
H20J H 0.5450 0.6570 0.5504 0.036 Uiso 1 1 calc R U . . .
H20K H 0.5774 0.6168 0.5170 0.036 Uiso 1 1 calc R U . . .
C205 C 0.4877(3) 0.6290(2) 0.4761(3) 0.0285(14) Uani 1 1 d . U . . .
H20L H 0.5125 0.6222 0.4482 0.034 Uiso 1 1 calc R U . . .
H20M H 0.4879 0.6661 0.4835 0.034 Uiso 1 1 calc R U . . .
C206 C 0.4343(3) 0.6124(3) 0.4603(3) 0.0304(14) Uani 1 1 d . U . . .
H20N H 0.4108 0.6155 0.4899 0.036 Uiso 1 1 calc R U . . .
H20O H 0.4216 0.6356 0.4332 0.036 Uiso 1 1 calc R U . . .
C207 C 0.4508(3) 0.5586(3) 0.3877(2) 0.0309(15) Uani 1 1 d . U . . .
H20P H 0.4796 0.5832 0.3833 0.037 Uiso 1 1 calc R U . . .
H20Q H 0.4223 0.5694 0.3649 0.037 Uiso 1 1 calc R U . . .
C208 C 0.4688(2) 0.5057(3) 0.3723(2) 0.0294(14) Uani 1 1 d . U . . .
H20R H 0.4415 0.4803 0.3797 0.035 Uiso 1 1 calc R U . . .
H20S H 0.4762 0.5048 0.3352 0.035 Uiso 1 1 calc R U . . .
C209 C 0.5378(3) 0.4491(2) 0.3799(2) 0.0260(13) Uani 1 1 d . U . . .
H20T H 0.5469 0.4546 0.3436 0.031 Uiso 1 1 calc R U . . .
H20U H 0.5139 0.4197 0.3821 0.031 Uiso 1 1 calc R U . . .
C210 C 0.5859(2) 0.4387(3) 0.4110(2) 0.0261(14) Uani 1 1 d . U . . .
H21A H 0.6063 0.4113 0.3947 0.031 Uiso 1 1 calc R U . . .
H21B H 0.6074 0.4699 0.4126 0.031 Uiso 1 1 calc R U . . .
C211 C 0.6155(2) 0.4097(2) 0.4913(2) 0.0257(13) Uani 1 1 d . U . . .
H21C H 0.6374 0.4401 0.4973 0.031 Uiso 1 1 calc R U . . .
H21D H 0.6362 0.3837 0.4730 0.031 Uiso 1 1 calc R U . . .
C212 C 0.5968(2) 0.3884(2) 0.5418(3) 0.0266(13) Uani 1 1 d . U . . .
H21E H 0.5729 0.3596 0.5351 0.032 Uiso 1 1 calc R U . . .
H21F H 0.6267 0.3747 0.5610 0.032 Uiso 1 1 calc R U . . .
C213 C 0.5394(3) 0.4005(3) 0.6129(3) 0.0300(14) Uani 1 1 d . U . . .
H21G H 0.5313 0.4249 0.6407 0.036 Uiso 1 1 calc R U . . .
H21H H 0.5597 0.3720 0.6277 0.036 Uiso 1 1 calc R U . . .
C214 C 0.4897(2) 0.3797(2) 0.5906(3) 0.0279(14) Uani 1 1 d . U . . .
H21I H 0.4974 0.3581 0.5606 0.034 Uiso 1 1 calc R U . . .
H21J H 0.4718 0.3584 0.6163 0.034 Uiso 1 1 calc R U . . .
C215 C 0.4085(3) 0.4039(3) 0.5582(3) 0.0308(15) Uani 1 1 d . U . . .
H21K H 0.3924 0.3810 0.5837 0.037 Uiso 1 1 calc R U . . .
H21L H 0.4125 0.3847 0.5258 0.037 Uiso 1 1 calc R U . . .
C216 C 0.3757(3) 0.4493(3) 0.5499(3) 0.0351(16) Uani 1 1 d . U . . .
H21M H 0.3398 0.4387 0.5430 0.042 Uiso 1 1 calc R U . . .
H21N H 0.3758 0.4711 0.5808 0.042 Uiso 1 1 calc R U . . .
C217 C 0.3652(3) 0.5214(3) 0.4964(3) 0.0350(16) Uani 1 1 d . U . . .
H21O H 0.3718 0.5484 0.5221 0.042 Uiso 1 1 calc R U . . .
H21P H 0.3281 0.5125 0.4976 0.042 Uiso 1 1 calc R U . . .
C218 C 0.3793(3) 0.5403(3) 0.4442(3) 0.0322(15) Uani 1 1 d . U . . .
H21Q H 0.3754 0.5120 0.4194 0.039 Uiso 1 1 calc R U . . .
H21R H 0.3551 0.5679 0.4343 0.039 Uiso 1 1 calc R U . . .
K1 K 0.00896(5) 0.50743(5) 0.49583(5) 0.0207(3) Uani 1 1 d . U . . .
K2 K 0.50293(5) 0.49320(5) 0.50798(5) 0.0188(3) Uani 1 1 d . U . . .
N1 N 0.0694(2) 0.5680(2) 0.4194(2) 0.0273(12) Uani 1 1 d . U . . .
N2 N -0.0526(2) 0.4471(2) 0.5747(2) 0.0348(13) Uani 1 1 d . U . . .
N3 N 0.5705(2) 0.4267(2) 0.5731(2) 0.0235(11) Uani 1 1 d . U . . .
N4 N 0.4328(2) 0.5601(2) 0.4416(2) 0.0256(11) Uani 1 1 d . U . . .
O1 O 0.31824(17) 0.20427(17) 0.19544(17) 0.0292(10) Uani 1 1 d . U . . .
O2 O 0.29985(16) 0.14932(17) 0.11446(16) 0.0243(9) Uani 1 1 d . U . . .
O3 O 0.38320(17) 0.20446(17) 0.11347(16) 0.0219(9) Uani 1 1 d . U . . .
O4 O 0.38139(16) 0.12576(15) 0.17316(16) 0.0239(9) Uani 1 1 d . U . . .
O5 O 0.30234(18) 0.29828(17) 0.28843(18) 0.0312(10) Uani 1 1 d . U . . .
O6 O 0.35186(15) 0.38508(15) 0.31361(16) 0.0195(9) Uani 1 1 d . U . . .
O7 O 0.36450(16) 0.30546(17) 0.37201(17) 0.0262(10) Uani 1 1 d . U . . .
O8 O 0.27330(15) 0.34695(16) 0.37059(16) 0.0217(9) Uani 1 1 d . U . . .
O9 O 0.21066(17) 0.19498(17) 0.28443(18) 0.0287(10) Uani 1 1 d . U . . .
O10 O 0.20245(15) 0.13163(18) 0.36505(17) 0.0265(10) Uani 1 1 d . U . . .
O11 O 0.13146(18) 0.19994(17) 0.35206(19) 0.0311(11) Uani 1 1 d . U . . .
O12 O 0.13577(18) 0.12305(17) 0.29275(17) 0.0281(10) Uani 1 1 d . U . . .
O13 O 0.20785(19) 0.2938(2) 0.1850(2) 0.0485(15) Uani 1 1 d . U . . .
O14 O 0.1623(2) 0.3796(2) 0.1890(2) 0.0514(14) Uani 1 1 d . U . . .
O15 O 0.1102(2) 0.3045(2) 0.1534(2) 0.0459(13) Uani 1 1 d . U . . .
O16 O 0.18406(18) 0.34015(19) 0.09681(19) 0.0358(11) Uani 1 1 d . U . . .
O17 O 0.78989(16) 0.30162(16) 0.32101(17) 0.0264(10) Uani 1 1 d . U . . .
O18 O 0.87049(17) 0.35626(17) 0.29696(17) 0.0275(10) Uani 1 1 d . U . . .
O19 O 0.87585(15) 0.30146(16) 0.37994(16) 0.0205(9) Uani 1 1 d . U . . .
O20 O 0.81671(16) 0.38036(16) 0.38148(16) 0.0247(9) Uani 1 1 d . U . . .
O21 O 0.68526(18) 0.21217(16) 0.30675(18) 0.0310(11) Uani 1 1 d . U . . .
O22 O 0.69833(15) 0.12883(16) 0.36011(17) 0.0238(9) Uani 1 1 d . U . . .
O23 O 0.61937(17) 0.19191(16) 0.38291(17) 0.0265(10) Uani 1 1 d . U . . .
O24 O 0.61639(15) 0.13351(15) 0.30333(16) 0.0218(9) Uani 1 1 d . U . . .
O25 O 0.70343(16) 0.31325(16) 0.21577(16) 0.0250(9) Uani 1 1 d . U . . .
O26 O 0.62599(16) 0.37643(16) 0.18909(16) 0.0227(9) Uani 1 1 d . U . . .
O27 O 0.65402(17) 0.29595(16) 0.13120(16) 0.0245(9) Uani 1 1 d . U . . .
O28 O 0.70911(17) 0.37882(16) 0.13559(17) 0.0234(9) Uani 1 1 d . U . . .
O29 O 0.79762(15) 0.20398(15) 0.22045(16) 0.0223(9) Uani 1 1 d . U . . .
O30 O 0.80864(15) 0.11278(15) 0.17238(16) 0.0220(9) Uani 1 1 d . U . . .
O31 O 0.84205(17) 0.19348(15) 0.12781(16) 0.0233(9) Uani 1 1 d . U . . .
O32 O 0.89030(16) 0.15858(17) 0.20605(16) 0.0245(9) Uani 1 1 d . U . . .
O101 O 0.06221(18) 0.45620(18) 0.41732(19) 0.0313(11) Uani 1 1 d . U . . .
O102 O 0.01636(17) 0.39988(16) 0.49889(18) 0.0295(10) Uani 1 1 d . U . . .
O103 O 0.08708(18) 0.57508(17) 0.53045(18) 0.0297(10) Uani 1 1 d . U . . .
O104 O 0.01897(18) 0.52893(18) 0.60146(18) 0.0308(10) Uani 1 1 d . U . . .
O105 O -0.09973(16) 0.51107(17) 0.4951(2) 0.0358(11) Uani 1 1 d . U . . .
O106 O -0.04303(18) 0.57849(19) 0.43115(18) 0.0331(11) Uani 1 1 d . U . . .
O201 O 0.57400(16) 0.53967(16) 0.57420(17) 0.0243(9) Uani 1 1 d . U . . .
O202 O 0.50229(16) 0.60072(15) 0.52099(17) 0.0236(9) Uani 1 1 d . U . . .
O203 O 0.57131(16) 0.42354(16) 0.46136(16) 0.0239(9) Uani 1 1 d . U . . .
O204 O 0.51413(15) 0.49349(17) 0.40019(16) 0.0247(9) Uani 1 1 d . U . . .
O205 O 0.45798(16) 0.42108(16) 0.57608(17) 0.0262(10) Uani 1 1 d . U . . .
O206 O 0.39578(17) 0.47730(18) 0.50733(17) 0.0295(10) Uani 1 1 d . U . . .
Si1 Si 0.34508(6) 0.17239(6) 0.15169(6) 0.0185(3) Uani 1 1 d . U . . .
Si2 Si 0.32274(6) 0.33313(6) 0.33410(6) 0.0188(3) Uani 1 1 d . U . . .
Si3 Si 0.17293(6) 0.16474(6) 0.32149(6) 0.0165(3) Uani 1 1 d . U . . .
Si4 Si 0.16774(7) 0.32807(7) 0.15591(7) 0.0274(4) Uani 1 1 d . U . . .
Si5 Si 0.83586(6) 0.33407(6) 0.34412(6) 0.0164(3) Uani 1 1 d . U . . .
Si6 Si 0.65572(6) 0.16889(6) 0.33737(7) 0.0186(3) Uani 1 1 d . U . . .
Si7 Si 0.67443(6) 0.34041(6) 0.16987(6) 0.0175(3) Uani 1 1 d . U . . .
Si8 Si 0.83234(6) 0.16950(6) 0.18464(6) 0.0154(3) Uani 1 1 d . U . . .
Ce1 Ce 0.25746(2) 0.24851(2) 0.23688(2) 0.01754(7) Uani 1 1 d . U . . .
Ce2 Ce 0.74512(2) 0.25626(2) 0.26439(2) 0.01362(6) Uani 1 1 d . U . . .
C38 C 0.1511(4) 0.4665(4) 0.2123(5) 0.0518(13) Uani 0.731(8) 1 d . U P A 1
H38A H 0.1722 0.4819 0.1853 0.078 Uiso 0.731(8) 1 calc R U P A 1
H38B H 0.1732 0.4576 0.2414 0.078 Uiso 0.731(8) 1 calc R U P A 1
H38C H 0.1247 0.4909 0.2233 0.078 Uiso 0.731(8) 1 calc R U P A 1
C39 C 0.0832(4) 0.4003(4) 0.2287(5) 0.0518(13) Uani 0.731(8) 1 d . U P A 1
H39A H 0.0684 0.3686 0.2151 0.078 Uiso 0.731(8) 1 calc R U P A 1
H39B H 0.0561 0.4264 0.2315 0.078 Uiso 0.731(8) 1 calc R U P A 1
H39C H 0.0979 0.3938 0.2625 0.078 Uiso 0.731(8) 1 calc R U P A 1
C40 C 0.1032(5) 0.4293(5) 0.1401(5) 0.0518(13) Uani 0.731(8) 1 d . U P A 1
H40A H 0.0862 0.3982 0.1278 0.078 Uiso 0.731(8) 1 calc R U P A 1
H40B H 0.1308 0.4389 0.1165 0.078 Uiso 0.731(8) 1 calc R U P A 1
H40C H 0.0780 0.4571 0.1423 0.078 Uiso 0.731(8) 1 calc R U P A 1
C38A C 0.1220(12) 0.4260(12) 0.2477(13) 0.0518(13) Uani 0.269(8) 1 d . U P A 2
H38D H 0.1232 0.3925 0.2644 0.078 Uiso 0.269(8) 1 calc R U P A 2
H38E H 0.0893 0.4429 0.2560 0.078 Uiso 0.269(8) 1 calc R U P A 2
H38F H 0.1507 0.4471 0.2598 0.078 Uiso 0.269(8) 1 calc R U P A 2
C39A C 0.0761(12) 0.4316(12) 0.1681(14) 0.0518(13) Uani 0.269(8) 1 d . U P A 2
H39D H 0.0724 0.4116 0.1367 0.078 Uiso 0.269(8) 1 calc R U P A 2
H39E H 0.0748 0.4682 0.1600 0.078 Uiso 0.269(8) 1 calc R U P A 2
H39F H 0.0479 0.4231 0.1916 0.078 Uiso 0.269(8) 1 calc R U P A 2
C40A C 0.1681(12) 0.4580(12) 0.1714(14) 0.0518(13) Uani 0.269(8) 1 d . U P A 2
H40D H 0.1846 0.4756 0.2001 0.078 Uiso 0.269(8) 1 calc R U P A 2
H40E H 0.1515 0.4833 0.1491 0.078 Uiso 0.269(8) 1 calc R U P A 2
H40F H 0.1941 0.4390 0.1520 0.078 Uiso 0.269(8) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.421(7) . ?
C1 C4 1.505(10) . ?
C1 C2 1.522(9) . ?
C1 C3 1.524(9) . ?
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 O3 1.429(7) . ?
C5 C8 1.511(9) . ?
C5 C7 1.521(8) . ?
C5 C6 1.537(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 O4 1.452(7) . ?
C9 C10 1.502(10) . ?
C9 C12 1.524(9) . ?
C9 C11 1.525(10) . ?
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 O6 1.436(7) . ?
C13 C15 1.514(9) . ?
C13 C16 1.517(8) . ?
C13 C14 1.522(8) . ?
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 O7 1.427(7) . ?
C17 C19 1.458(12) . ?
C17 C18 1.484(9) . ?
C17 C20 1.533(12) . ?
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 O8 1.413(7) . ?
C21 C23 1.501(9) . ?
C21 C22 1.509(10) . ?
C21 C24 1.533(9) . ?
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 O10 1.431(7) . ?
C25 C28 1.487(10) . ?
C25 C26 1.500(9) . ?
C25 C27 1.521(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 O11 1.401(7) . ?
C29 C30 1.481(11) . ?
C29 C32 1.492(10) . ?
C29 C31 1.549(11) . ?
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 O12 1.434(7) . ?
C33 C35 1.486(9) . ?
C33 C36 1.518(9) . ?
C33 C34 1.542(9) . ?
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 . ?
C37 O14 1.410(9) . ?
C37 C38A 1.46(3) . ?
C37 C39A 1.48(3) . ?
C37 C38 1.486(14) . ?
C37 C40 1.514(15) . ?
C37 C39 1.540(14) . ?
C37 C40A 1.59(3) . ?
C41 O15 1.438(9) . ?
C41 C43 1.500(11) . ?
C41 C44 1.502(11) . ?
C41 C42 1.508(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O16 1.434(8) . ?
C45 C46 1.468(13) . ?
C45 C48 1.484(12) . ?
C45 C47 1.498(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O19 1.449(7) . ?
C49 C52 1.501(9) . ?
C49 C51 1.507(8) . ?
C49 C50 1.549(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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 . ?
C53 O18 1.423(7) . ?
C53 C55 1.508(10) . ?
C53 C56 1.520(9) . ?
C53 C54 1.542(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 O20 1.412(8) . ?
C57 C59 1.482(11) . ?
C57 C60 1.500(11) . ?
C57 C58 1.539(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 O22 1.410(7) . ?
C61 C63 1.515(9) . ?
C61 C64 1.523(9) . ?
C61 C62 1.547(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 O23 1.436(8) . ?
C65 C68 1.511(9) . ?
C65 C67 1.514(10) . ?
C65 C66 1.527(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 O24 1.429(7) . ?
C69 C70 1.511(8) . ?
C69 C71 1.531(9) . ?
C69 C72 1.537(8) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 O26 1.420(8) . ?
C73 C75 1.513(9) . ?
C73 C74 1.515(9) . ?
C73 C76 1.540(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 O27 1.439(8) . ?
C77 C79 1.516(10) . ?
C77 C80 1.525(9) . ?
C77 C78 1.526(9) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 O28 1.423(7) . ?
C81 C82 1.507(9) . ?
C81 C84 1.510(9) . ?
C81 C83 1.533(9) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 O30 1.440(7) . ?
C85 C86 1.510(9) . ?
C85 C88 1.515(9) . ?
C85 C87 1.538(8) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 O31 1.438(7) . ?
C89 C92 1.515(9) . ?
C89 C90 1.515(9) . ?
C89 C91 1.531(8) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 O32 1.450(8) . ?
C93 C95 1.483(11) . ?
C93 C94 1.520(9) . ?
C93 C96 1.520(9) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C101 N1 1.481(9) . ?
C101 C102 1.496(10) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 O101 1.415(8) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 O101 1.414(8) . ?
C103 C104 1.488(10) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 O102 1.425(8) . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C107 N1 1.479(9) . ?
C107 C108 1.503(10) . ?
C107 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C108 O103 1.398(8) . ?
C108 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C109 O103 1.436(8) . ?
C109 C110 1.498(10) . ?
C109 H10P 0.9900 . ?
C109 H10Q 0.9900 . ?
C110 O104 1.416(8) . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 O104 1.433(7) . ?
C111 C112 1.512(10) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 N2 1.471(10) . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
C113 N1 1.472(9) . ?
C113 C114 1.528(10) . ?
C113 H11J 0.9900 . ?
C113 H11K 0.9900 . ?
C114 O106 1.438(8) . ?
C114 H11L 0.9900 . ?
C114 H11M 0.9900 . ?
C115 O106 1.409(8) . ?
C115 C116 1.468(11) . ?
C115 H11N 0.9900 . ?
C115 H11O 0.9900 . ?
C116 O105 1.423(8) . ?
C116 H11P 0.9900 . ?
C116 H11Q 0.9900 . ?
C117 O105 1.400(8) . ?
C117 C118 1.483(11) . ?
C117 H11R 0.9900 . ?
C117 H11S 0.9900 . ?
C118 N2 1.495(9) . ?
C118 H11T 0.9900 . ?
C118 H11U 0.9900 . ?
C119 O102 1.427(8) . ?
C119 C120 1.511(11) . ?
C119 H11V 0.9900 . ?
C119 H11W 0.9900 . ?
C120 N2 1.454(9) . ?
C120 H12D 0.9900 . ?
C120 H12E 0.9900 . ?
C201 N3 1.481(8) . ?
C201 C202 1.519(9) . ?
C201 H20D 0.9900 . ?
C201 H20E 0.9900 . ?
C202 O201 1.419(8) . ?
C202 H20F 0.9900 . ?
C202 H20G 0.9900 . ?
C203 O201 1.428(7) . ?
C203 C204 1.498(10) . ?
C203 H20H 0.9900 . ?
C203 H20I 0.9900 . ?
C204 O202 1.427(7) . ?
C204 H20J 0.9900 . ?
C204 H20K 0.9900 . ?
C205 O202 1.439(8) . ?
C205 C206 1.508(9) . ?
C205 H20L 0.9900 . ?
C205 H20M 0.9900 . ?
C206 N4 1.453(8) . ?
C206 H20N 0.9900 . ?
C206 H20O 0.9900 . ?
C207 N4 1.487(8) . ?
C207 C208 1.515(10) . ?
C207 H20P 0.9900 . ?
C207 H20Q 0.9900 . ?
C208 O204 1.420(7) . ?
C208 H20R 0.9900 . ?
C208 H20S 0.9900 . ?
C209 O204 1.415(7) . ?
C209 C210 1.514(9) . ?
C209 H20T 0.9900 . ?
C209 H20U 0.9900 . ?
C210 O203 1.427(7) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 O203 1.435(7) . ?
C211 C212 1.514(9) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 N3 1.464(8) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 N3 1.486(8) . ?
C213 C214 1.515(9) . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 O205 1.412(8) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 O205 1.439(7) . ?
C215 C216 1.477(10) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 O206 1.432(8) . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 O206 1.428(8) . ?
C217 C218 1.499(10) . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C218 N4 1.484(8) . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
K1 O101 2.816(5) . ?
K1 O102 2.820(5) . ?
K1 O105 2.820(4) . ?
K1 O104 2.835(5) . ?
K1 O103 2.838(5) . ?
K1 O106 2.853(5) . ?
K1 N1 2.995(6) . ?
K1 N2 3.050(6) . ?
K2 O201 2.807(4) . ?
K2 O206 2.810(4) . ?
K2 O203 2.820(4) . ?
K2 O202 2.832(4) . ?
K2 O204 2.838(4) . ?
K2 O205 2.845(4) . ?
K2 N3 3.000(5) . ?
K2 N4 3.064(5) . ?
O1 Si1 1.579(5) . ?
O1 Ce1 2.236(4) . ?
O2 Si1 1.640(4) . ?
O3 Si1 1.638(5) . ?
O4 Si1 1.640(4) . ?
O5 Si2 1.594(5) . ?
O5 Ce1 2.207(4) . ?
O6 Si2 1.644(4) . ?
O7 Si2 1.638(4) . ?
O8 Si2 1.639(4) . ?
O9 Si3 1.589(4) . ?
O9 Ce1 2.232(4) . ?
O10 Si3 1.624(4) . ?
O11 Si3 1.626(5) . ?
O12 Si3 1.638(5) . ?
O13 Si4 1.570(5) . ?
O13 Ce1 2.215(5) . ?
O14 Si4 1.608(6) . ?
O15 Si4 1.615(6) . ?
O16 Si4 1.635(5) . ?
O17 Si5 1.584(4) . ?
O17 Ce2 2.226(4) . ?
O18 Si5 1.633(5) . ?
O19 Si5 1.638(4) . ?
O20 Si5 1.634(4) . ?
O21 Si6 1.584(4) . ?
O21 Ce2 2.229(4) . ?
O22 Si6 1.635(4) . ?
O23 Si6 1.635(5) . ?
O24 Si6 1.640(4) . ?
O25 Si7 1.586(4) . ?
O25 Ce2 2.238(4) . ?
O26 Si7 1.649(4) . ?
O27 Si7 1.630(4) . ?
O28 Si7 1.620(5) . ?
O29 Si8 1.582(4) . ?
O29 Ce2 2.246(4) . ?
O30 Si8 1.637(4) . ?
O31 Si8 1.634(5) . ?
O32 Si8 1.629(4) . ?
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 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 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
O2 C1 C4 112.2(5) . . ?
O2 C1 C2 105.5(5) . . ?
C4 C1 C2 109.8(6) . . ?
O2 C1 C3 110.0(5) . . ?
C4 C1 C3 110.1(6) . . ?
C2 C1 C3 109.1(6) . . ?
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 . . ?
O3 C5 C8 110.1(5) . . ?
O3 C5 C7 110.9(5) . . ?
C8 C5 C7 112.0(6) . . ?
O3 C5 C6 104.8(5) . . ?
C8 C5 C6 109.4(5) . . ?
C7 C5 C6 109.5(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 . . ?
O4 C9 C10 105.2(5) . . ?
O4 C9 C12 109.7(5) . . ?
C10 C9 C12 110.1(6) . . ?
O4 C9 C11 108.7(5) . . ?
C10 C9 C11 111.4(6) . . ?
C12 C9 C11 111.5(6) . . ?
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 . . ?
O6 C13 C15 108.9(5) . . ?
O6 C13 C16 110.9(5) . . ?
C15 C13 C16 110.9(5) . . ?
O6 C13 C14 105.4(5) . . ?
C15 C13 C14 110.0(5) . . ?
C16 C13 C14 110.5(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 . . ?
O7 C17 C19 107.2(6) . . ?
O7 C17 C18 107.8(5) . . ?
C19 C17 C18 113.2(8) . . ?
O7 C17 C20 111.0(6) . . ?
C19 C17 C20 109.6(9) . . ?
C18 C17 C20 108.1(7) . . ?
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 . . ?
O8 C21 C23 108.8(5) . . ?
O8 C21 C22 106.1(6) . . ?
C23 C21 C22 111.9(6) . . ?
O8 C21 C24 111.6(5) . . ?
C23 C21 C24 109.9(6) . . ?
C22 C21 C24 108.4(6) . . ?
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 . . ?
O10 C25 C28 111.5(6) . . ?
O10 C25 C26 107.3(5) . . ?
C28 C25 C26 111.8(6) . . ?
O10 C25 C27 109.0(6) . . ?
C28 C25 C27 108.5(8) . . ?
C26 C25 C27 108.6(7) . . ?
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 . . ?
O11 C29 C30 111.5(6) . . ?
O11 C29 C32 108.2(6) . . ?
C30 C29 C32 113.9(8) . . ?
O11 C29 C31 106.7(6) . . ?
C30 C29 C31 107.9(8) . . ?
C32 C29 C31 108.3(7) . . ?
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 . . ?
O12 C33 C35 113.0(5) . . ?
O12 C33 C36 106.1(5) . . ?
C35 C33 C36 112.7(6) . . ?
O12 C33 C34 107.8(5) . . ?
C35 C33 C34 109.4(6) . . ?
C36 C33 C34 107.6(5) . . ?
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 . . ?
O14 C37 C38A 101.5(13) . . ?
O14 C37 C39A 135.8(15) . . ?
C38A C37 C39A 110.0(19) . . ?
O14 C37 C38 109.8(7) . . ?
O14 C37 C40 109.0(8) . . ?
C38 C37 C40 110.3(9) . . ?
O14 C37 C39 106.4(7) . . ?
C38 C37 C39 111.7(9) . . ?
C40 C37 C39 109.5(9) . . ?
O14 C37 C40A 89.1(12) . . ?
C38A C37 C40A 108.6(19) . . ?
C39A C37 C40A 108.4(19) . . ?
O15 C41 C43 108.1(6) . . ?
O15 C41 C44 111.0(7) . . ?
C43 C41 C44 110.0(7) . . ?
O15 C41 C42 105.3(6) . . ?
C43 C41 C42 111.0(7) . . ?
C44 C41 C42 111.3(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O16 C45 C46 109.3(7) . . ?
O16 C45 C48 105.1(6) . . ?
C46 C45 C48 113.9(9) . . ?
O16 C45 C47 110.7(7) . . ?
C46 C45 C47 110.8(9) . . ?
C48 C45 C47 106.7(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O19 C49 C52 111.4(5) . . ?
O19 C49 C51 104.4(5) . . ?
C52 C49 C51 111.8(6) . . ?
O19 C49 C50 108.6(5) . . ?
C52 C49 C50 110.8(6) . . ?
C51 C49 C50 109.6(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O18 C53 C55 111.9(6) . . ?
O18 C53 C56 108.9(5) . . ?
C55 C53 C56 110.5(7) . . ?
O18 C53 C54 103.8(5) . . ?
C55 C53 C54 111.3(6) . . ?
C56 C53 C54 110.2(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O20 C57 C59 110.8(6) . . ?
O20 C57 C60 106.1(6) . . ?
C59 C57 C60 114.2(8) . . ?
O20 C57 C58 108.1(6) . . ?
C59 C57 C58 110.7(7) . . ?
C60 C57 C58 106.6(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O22 C61 C63 110.1(5) . . ?
O22 C61 C64 106.4(5) . . ?
C63 C61 C64 110.8(6) . . ?
O22 C61 C62 110.4(5) . . ?
C63 C61 C62 109.7(6) . . ?
C64 C61 C62 109.4(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O23 C65 C68 111.5(5) . . ?
O23 C65 C67 107.8(5) . . ?
C68 C65 C67 112.2(6) . . ?
O23 C65 C66 104.9(6) . . ?
C68 C65 C66 110.1(7) . . ?
C67 C65 C66 110.2(6) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O24 C69 C70 111.3(5) . . ?
O24 C69 C71 109.7(5) . . ?
C70 C69 C71 110.6(5) . . ?
O24 C69 C72 105.5(5) . . ?
C70 C69 C72 110.2(5) . . ?
C71 C69 C72 109.4(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O26 C73 C75 106.5(5) . . ?
O26 C73 C74 110.5(6) . . ?
C75 C73 C74 111.8(6) . . ?
O26 C73 C76 108.1(6) . . ?
C75 C73 C76 109.7(6) . . ?
C74 C73 C76 110.1(7) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O27 C77 C79 111.0(5) . . ?
O27 C77 C80 110.1(5) . . ?
C79 C77 C80 109.8(6) . . ?
O27 C77 C78 104.2(6) . . ?
C79 C77 C78 110.5(6) . . ?
C80 C77 C78 111.2(6) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O28 C81 C82 110.3(5) . . ?
O28 C81 C84 111.2(5) . . ?
C82 C81 C84 110.5(6) . . ?
O28 C81 C83 105.6(5) . . ?
C82 C81 C83 109.4(6) . . ?
C84 C81 C83 109.8(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O30 C85 C86 111.5(5) . . ?
O30 C85 C88 107.3(5) . . ?
C86 C85 C88 111.6(5) . . ?
O30 C85 C87 105.1(5) . . ?
C86 C85 C87 110.3(6) . . ?
C88 C85 C87 110.8(5) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O31 C89 C92 112.2(5) . . ?
O31 C89 C90 107.4(5) . . ?
C92 C89 C90 110.7(6) . . ?
O31 C89 C91 105.7(5) . . ?
C92 C89 C91 111.1(5) . . ?
C90 C89 C91 109.5(5) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O32 C93 C95 111.8(6) . . ?
O32 C93 C94 107.1(5) . . ?
C95 C93 C94 111.5(6) . . ?
O32 C93 C96 105.4(5) . . ?
C95 C93 C96 111.7(7) . . ?
C94 C93 C96 109.0(6) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N1 C101 C102 113.4(6) . . ?
N1 C101 H10D 108.9 . . ?
C102 C101 H10D 108.9 . . ?
N1 C101 H10E 108.9 . . ?
C102 C101 H10E 108.9 . . ?
H10D C101 H10E 107.7 . . ?
O101 C102 C101 109.8(6) . . ?
O101 C102 H10F 109.7 . . ?
C101 C102 H10F 109.7 . . ?
O101 C102 H10G 109.7 . . ?
C101 C102 H10G 109.7 . . ?
H10F C102 H10G 108.2 . . ?
O101 C103 C104 109.9(6) . . ?
O101 C103 H10H 109.7 . . ?
C104 C103 H10H 109.7 . . ?
O101 C103 H10I 109.7 . . ?
C104 C103 H10I 109.7 . . ?
H10H C103 H10I 108.2 . . ?
O102 C104 C103 108.8(6) . . ?
O102 C104 H10J 109.9 . . ?
C103 C104 H10J 109.9 . . ?
O102 C104 H10K 109.9 . . ?
C103 C104 H10K 109.9 . . ?
H10J C104 H10K 108.3 . . ?
N1 C107 C108 112.5(6) . . ?
N1 C107 H10L 109.1 . . ?
C108 C107 H10L 109.1 . . ?
N1 C107 H10M 109.1 . . ?
C108 C107 H10M 109.1 . . ?
H10L C107 H10M 107.8 . . ?
O103 C108 C107 110.3(6) . . ?
O103 C108 H10N 109.6 . . ?
C107 C108 H10N 109.6 . . ?
O103 C108 H10O 109.6 . . ?
C107 C108 H10O 109.6 . . ?
H10N C108 H10O 108.1 . . ?
O103 C109 C110 108.7(6) . . ?
O103 C109 H10P 110.0 . . ?
C110 C109 H10P 110.0 . . ?
O103 C109 H10Q 110.0 . . ?
C110 C109 H10Q 110.0 . . ?
H10P C109 H10Q 108.3 . . ?
O104 C110 C109 108.4(6) . . ?
O104 C110 H11D 110.0 . . ?
C109 C110 H11D 110.0 . . ?
O104 C110 H11E 110.0 . . ?
C109 C110 H11E 110.0 . . ?
H11D C110 H11E 108.4 . . ?
O104 C111 C112 107.5(6) . . ?
O104 C111 H11F 110.2 . . ?
C112 C111 H11F 110.2 . . ?
O104 C111 H11G 110.2 . . ?
C112 C111 H11G 110.2 . . ?
H11F C111 H11G 108.5 . . ?
N2 C112 C111 112.9(6) . . ?
N2 C112 H11H 109.0 . . ?
C111 C112 H11H 109.0 . . ?
N2 C112 H11I 109.0 . . ?
C111 C112 H11I 109.0 . . ?
H11H C112 H11I 107.8 . . ?
N1 C113 C114 112.7(6) . . ?
N1 C113 H11J 109.0 . . ?
C114 C113 H11J 109.0 . . ?
N1 C113 H11K 109.0 . . ?
C114 C113 H11K 109.0 . . ?
H11J C113 H11K 107.8 . . ?
O106 C114 C113 108.6(5) . . ?
O106 C114 H11L 110.0 . . ?
C113 C114 H11L 110.0 . . ?
O106 C114 H11M 110.0 . . ?
C113 C114 H11M 110.0 . . ?
H11L C114 H11M 108.4 . . ?
O106 C115 C116 110.3(6) . . ?
O106 C115 H11N 109.6 . . ?
C116 C115 H11N 109.6 . . ?
O106 C115 H11O 109.6 . . ?
C116 C115 H11O 109.6 . . ?
H11N C115 H11O 108.1 . . ?
O105 C116 C115 110.3(6) . . ?
O105 C116 H11P 109.6 . . ?
C115 C116 H11P 109.6 . . ?
O105 C116 H11Q 109.6 . . ?
C115 C116 H11Q 109.6 . . ?
H11P C116 H11Q 108.1 . . ?
O105 C117 C118 109.9(6) . . ?
O105 C117 H11R 109.7 . . ?
C118 C117 H11R 109.7 . . ?
O105 C117 H11S 109.7 . . ?
C118 C117 H11S 109.7 . . ?
H11R C117 H11S 108.2 . . ?
C117 C118 N2 114.8(6) . . ?
C117 C118 H11T 108.6 . . ?
N2 C118 H11T 108.6 . . ?
C117 C118 H11U 108.6 . . ?
N2 C118 H11U 108.6 . . ?
H11T C118 H11U 107.6 . . ?
O102 C119 C120 109.0(6) . . ?
O102 C119 H11V 109.9 . . ?
C120 C119 H11V 109.9 . . ?
O102 C119 H11W 109.9 . . ?
C120 C119 H11W 109.9 . . ?
H11V C119 H11W 108.3 . . ?
N2 C120 C119 112.9(7) . . ?
N2 C120 H12D 109.0 . . ?
C119 C120 H12D 109.0 . . ?
N2 C120 H12E 109.0 . . ?
C119 C120 H12E 109.0 . . ?
H12D C120 H12E 107.8 . . ?
N3 C201 C202 112.8(5) . . ?
N3 C201 H20D 109.0 . . ?
C202 C201 H20D 109.0 . . ?
N3 C201 H20E 109.0 . . ?
C202 C201 H20E 109.0 . . ?
H20D C201 H20E 107.8 . . ?
O201 C202 C201 108.8(5) . . ?
O201 C202 H20F 109.9 . . ?
C201 C202 H20F 109.9 . . ?
O201 C202 H20G 109.9 . . ?
C201 C202 H20G 109.9 . . ?
H20F C202 H20G 108.3 . . ?
O201 C203 C204 107.5(5) . . ?
O201 C203 H20H 110.2 . . ?
C204 C203 H20H 110.2 . . ?
O201 C203 H20I 110.2 . . ?
C204 C203 H20I 110.2 . . ?
H20H C203 H20I 108.5 . . ?
O202 C204 C203 108.4(5) . . ?
O202 C204 H20J 110.0 . . ?
C203 C204 H20J 110.0 . . ?
O202 C204 H20K 110.0 . . ?
C203 C204 H20K 110.0 . . ?
H20J C204 H20K 108.4 . . ?
O202 C205 C206 108.5(5) . . ?
O202 C205 H20L 110.0 . . ?
C206 C205 H20L 110.0 . . ?
O202 C205 H20M 110.0 . . ?
C206 C205 H20M 110.0 . . ?
H20L C205 H20M 108.4 . . ?
N4 C206 C205 112.8(5) . . ?
N4 C206 H20N 109.0 . . ?
C205 C206 H20N 109.0 . . ?
N4 C206 H20O 109.0 . . ?
C205 C206 H20O 109.0 . . ?
H20N C206 H20O 107.8 . . ?
N4 C207 C208 111.9(5) . . ?
N4 C207 H20P 109.2 . . ?
C208 C207 H20P 109.2 . . ?
N4 C207 H20Q 109.2 . . ?
C208 C207 H20Q 109.2 . . ?
H20P C207 H20Q 107.9 . . ?
O204 C208 C207 108.9(5) . . ?
O204 C208 H20R 109.9 . . ?
C207 C208 H20R 109.9 . . ?
O204 C208 H20S 109.9 . . ?
C207 C208 H20S 109.9 . . ?
H20R C208 H20S 108.3 . . ?
O204 C209 C210 107.6(5) . . ?
O204 C209 H20T 110.2 . . ?
C210 C209 H20T 110.2 . . ?
O204 C209 H20U 110.2 . . ?
C210 C209 H20U 110.2 . . ?
H20T C209 H20U 108.5 . . ?
O203 C210 C209 109.2(5) . . ?
O203 C210 H21A 109.8 . . ?
C209 C210 H21A 109.8 . . ?
O203 C210 H21B 109.8 . . ?
C209 C210 H21B 109.8 . . ?
H21A C210 H21B 108.3 . . ?
O203 C211 C212 108.3(5) . . ?
O203 C211 H21C 110.0 . . ?
C212 C211 H21C 110.0 . . ?
O203 C211 H21D 110.0 . . ?
C212 C211 H21D 110.0 . . ?
H21C C211 H21D 108.4 . . ?
N3 C212 C211 112.7(5) . . ?
N3 C212 H21E 109.1 . . ?
C211 C212 H21E 109.1 . . ?
N3 C212 H21F 109.1 . . ?
C211 C212 H21F 109.1 . . ?
H21E C212 H21F 107.8 . . ?
N3 C213 C214 110.9(5) . . ?
N3 C213 H21G 109.5 . . ?
C214 C213 H21G 109.5 . . ?
N3 C213 H21H 109.5 . . ?
C214 C213 H21H 109.5 . . ?
H21G C213 H21H 108.0 . . ?
O205 C214 C213 109.0(5) . . ?
O205 C214 H21I 109.9 . . ?
C213 C214 H21I 109.9 . . ?
O205 C214 H21J 109.9 . . ?
C213 C214 H21J 109.9 . . ?
H21I C214 H21J 108.3 . . ?
O205 C215 C216 108.1(5) . . ?
O205 C215 H21K 110.1 . . ?
C216 C215 H21K 110.1 . . ?
O205 C215 H21L 110.1 . . ?
C216 C215 H21L 110.1 . . ?
H21K C215 H21L 108.4 . . ?
O206 C216 C215 108.4(5) . . ?
O206 C216 H21M 110.0 . . ?
C215 C216 H21M 110.0 . . ?
O206 C216 H21N 110.0 . . ?
C215 C216 H21N 110.0 . . ?
H21M C216 H21N 108.4 . . ?
O206 C217 C218 108.2(6) . . ?
O206 C217 H21O 110.0 . . ?
C218 C217 H21O 110.0 . . ?
O206 C217 H21P 110.0 . . ?
C218 C217 H21P 110.0 . . ?
H21O C217 H21P 108.4 . . ?
N4 C218 C217 112.7(5) . . ?
N4 C218 H21Q 109.0 . . ?
C217 C218 H21Q 109.0 . . ?
N4 C218 H21R 109.0 . . ?
C217 C218 H21R 109.0 . . ?
H21Q C218 H21R 107.8 . . ?
O101 K1 O102 60.85(14) . . ?
O101 K1 O105 120.08(15) . . ?
O102 K1 O105 95.85(14) . . ?
O101 K1 O104 139.64(14) . . ?
O102 K1 O104 99.42(14) . . ?
O105 K1 O104 95.25(15) . . ?
O101 K1 O103 100.35(14) . . ?
O102 K1 O103 124.32(14) . . ?
O105 K1 O103 133.99(14) . . ?
O104 K1 O103 59.96(13) . . ?
O101 K1 O106 96.20(15) . . ?
O102 K1 O106 134.31(15) . . ?
O105 K1 O106 60.11(14) . . ?
O104 K1 O106 119.58(14) . . ?
O103 K1 O106 96.96(14) . . ?
O101 K1 N1 60.45(15) . . ?
O102 K1 N1 120.70(15) . . ?
O105 K1 N1 120.02(16) . . ?
O104 K1 N1 119.99(16) . . ?
O103 K1 N1 60.72(15) . . ?
O106 K1 N1 60.39(15) . . ?
O101 K1 N2 120.32(16) . . ?
O102 K1 N2 60.02(15) . . ?
O105 K1 N2 59.92(16) . . ?
O104 K1 N2 59.34(15) . . ?
O103 K1 N2 118.69(16) . . ?
O106 K1 N2 119.43(16) . . ?
N1 K1 N2 179.21(17) . . ?
O201 K2 O206 135.82(14) . . ?
O201 K2 O203 97.71(13) . . ?
O206 K2 O203 121.58(14) . . ?
O201 K2 O202 59.99(13) . . ?
O206 K2 O202 98.15(13) . . ?
O203 K2 O202 134.18(13) . . ?
O201 K2 O204 123.10(13) . . ?
O206 K2 O204 95.49(13) . . ?
O203 K2 O204 60.44(13) . . ?
O202 K2 O204 96.76(13) . . ?
O201 K2 O205 99.70(13) . . ?
O206 K2 O205 60.04(13) . . ?
O203 K2 O205 95.79(13) . . ?
O202 K2 O205 125.46(14) . . ?
O204 K2 O205 131.86(13) . . ?
O201 K2 N3 61.04(14) . . ?
O206 K2 N3 119.71(14) . . ?
O203 K2 N3 60.31(14) . . ?
O202 K2 N3 120.66(14) . . ?
O204 K2 N3 120.48(14) . . ?
O205 K2 N3 59.95(14) . . ?
O201 K2 N4 119.54(14) . . ?
O206 K2 N4 59.63(14) . . ?
O203 K2 N4 119.74(14) . . ?
O202 K2 N4 59.87(14) . . ?
O204 K2 N4 59.64(13) . . ?
O205 K2 N4 119.42(14) . . ?
N3 K2 N4 179.31(15) . . ?
C113 N1 C107 110.1(5) . . ?
C113 N1 C101 108.6(6) . . ?
C107 N1 C101 108.7(5) . . ?
C113 N1 K1 110.8(4) . . ?
C107 N1 K1 108.5(4) . . ?
C101 N1 K1 110.1(4) . . ?
C120 N2 C112 110.2(6) . . ?
C120 N2 C118 112.0(6) . . ?
C112 N2 C118 107.9(6) . . ?
C120 N2 K1 108.5(4) . . ?
C112 N2 K1 109.9(4) . . ?
C118 N2 K1 108.3(4) . . ?
C212 N3 C201 108.9(5) . . ?
C212 N3 C213 109.2(5) . . ?
C201 N3 C213 108.6(5) . . ?
C212 N3 K2 110.5(4) . . ?
C201 N3 K2 109.1(4) . . ?
C213 N3 K2 110.4(4) . . ?
C206 N4 C218 109.7(5) . . ?
C206 N4 C207 109.7(5) . . ?
C218 N4 C207 109.2(5) . . ?
C206 N4 K2 109.3(4) . . ?
C218 N4 K2 109.2(4) . . ?
C207 N4 K2 109.7(4) . . ?
Si1 O1 Ce1 159.4(3) . . ?
C1 O2 Si1 132.4(4) . . ?
C5 O3 Si1 130.5(4) . . ?
C9 O4 Si1 128.7(4) . . ?
Si2 O5 Ce1 166.2(3) . . ?
C13 O6 Si2 129.0(4) . . ?
C17 O7 Si2 130.4(4) . . ?
C21 O8 Si2 130.9(4) . . ?
Si3 O9 Ce1 171.0(3) . . ?
C25 O10 Si3 129.9(4) . . ?
C29 O11 Si3 133.7(5) . . ?
C33 O12 Si3 131.7(4) . . ?
Si4 O13 Ce1 171.0(4) . . ?
C37 O14 Si4 135.5(6) . . ?
C41 O15 Si4 133.4(5) . . ?
C45 O16 Si4 131.0(5) . . ?
Si5 O17 Ce2 158.9(3) . . ?
C53 O18 Si5 131.9(4) . . ?
C49 O19 Si5 132.0(4) . . ?
C57 O20 Si5 131.1(4) . . ?
Si6 O21 Ce2 163.3(3) . . ?
C61 O22 Si6 133.1(4) . . ?
C65 O23 Si6 129.6(4) . . ?
C69 O24 Si6 130.4(4) . . ?
Si7 O25 Ce2 163.4(3) . . ?
C73 O26 Si7 130.4(4) . . ?
C77 O27 Si7 132.4(4) . . ?
C81 O28 Si7 132.2(4) . . ?
Si8 O29 Ce2 174.5(3) . . ?
C85 O30 Si8 129.7(4) . . ?
C89 O31 Si8 129.4(4) . . ?
C93 O32 Si8 130.0(4) . . ?
C103 O101 C102 112.0(5) . . ?
C103 O101 K1 113.3(4) . . ?
C102 O101 K1 116.4(4) . . ?
C104 O102 C119 111.9(5) . . ?
C104 O102 K1 112.6(4) . . ?
C119 O102 K1 117.2(4) . . ?
C108 O103 C109 111.6(5) . . ?
C108 O103 K1 115.9(4) . . ?
C109 O103 K1 112.7(3) . . ?
C110 O104 C111 109.6(5) . . ?
C110 O104 K1 115.5(4) . . ?
C111 O104 K1 117.2(4) . . ?
C117 O105 C116 111.5(5) . . ?
C117 O105 K1 118.3(4) . . ?
C116 O105 K1 115.0(4) . . ?
C115 O106 C114 111.5(5) . . ?
C115 O106 K1 112.6(4) . . ?
C114 O106 K1 116.1(4) . . ?
C202 O201 C203 110.6(5) . . ?
C202 O201 K2 114.8(3) . . ?
C203 O201 K2 115.2(3) . . ?
C204 O202 C205 110.8(5) . . ?
C204 O202 K2 113.4(3) . . ?
C205 O202 K2 114.4(4) . . ?
C210 O203 C211 111.3(5) . . ?
C210 O203 K2 112.7(3) . . ?
C211 O203 K2 115.4(3) . . ?
C209 O204 C208 110.5(5) . . ?
C209 O204 K2 114.5(3) . . ?
C208 O204 K2 115.3(3) . . ?
C214 O205 C215 111.7(5) . . ?
C214 O205 K2 116.0(3) . . ?
C215 O205 K2 111.6(3) . . ?
C217 O206 C216 111.5(5) . . ?
C217 O206 K2 115.5(4) . . ?
C216 O206 K2 115.5(4) . . ?
O1 Si1 O3 116.1(2) . . ?
O1 Si1 O4 113.4(2) . . ?
O3 Si1 O4 104.1(2) . . ?
O1 Si1 O2 108.1(2) . . ?
O3 Si1 O2 104.9(2) . . ?
O4 Si1 O2 109.9(2) . . ?
O5 Si2 O7 115.0(3) . . ?
O5 Si2 O8 107.7(2) . . ?
O7 Si2 O8 105.1(2) . . ?
O5 Si2 O6 112.3(2) . . ?
O7 Si2 O6 105.0(2) . . ?
O8 Si2 O6 111.6(2) . . ?
O9 Si3 O10 113.8(2) . . ?
O9 Si3 O11 115.2(3) . . ?
O10 Si3 O11 105.5(3) . . ?
O9 Si3 O12 114.4(2) . . ?
O10 Si3 O12 104.2(2) . . ?
O11 Si3 O12 102.3(2) . . ?
O13 Si4 O14 106.0(3) . . ?
O13 Si4 O15 114.5(3) . . ?
O14 Si4 O15 105.1(3) . . ?
O13 Si4 O16 113.4(3) . . ?
O14 Si4 O16 111.7(3) . . ?
O15 Si4 O16 105.9(3) . . ?
O17 Si5 O18 108.4(2) . . ?
O17 Si5 O20 113.4(2) . . ?
O18 Si5 O20 110.9(2) . . ?
O17 Si5 O19 114.6(2) . . ?
O18 Si5 O19 105.7(2) . . ?
O20 Si5 O19 103.6(2) . . ?
O21 Si6 O22 108.4(2) . . ?
O21 Si6 O23 112.6(2) . . ?
O22 Si6 O23 111.1(2) . . ?
O21 Si6 O24 115.4(2) . . ?
O22 Si6 O24 104.9(2) . . ?
O23 Si6 O24 104.2(2) . . ?
O25 Si7 O28 115.7(2) . . ?
O25 Si7 O27 107.8(2) . . ?
O28 Si7 O27 106.2(2) . . ?
O25 Si7 O26 112.7(2) . . ?
O28 Si7 O26 103.8(2) . . ?
O27 Si7 O26 110.5(2) . . ?
O29 Si8 O32 114.9(2) . . ?
O29 Si8 O31 114.1(2) . . ?
O32 Si8 O31 103.8(2) . . ?
O29 Si8 O30 114.8(2) . . ?
O32 Si8 O30 104.8(2) . . ?
O31 Si8 O30 103.1(2) . . ?
O5 Ce1 O13 111.5(2) . . ?
O5 Ce1 O9 108.38(17) . . ?
O13 Ce1 O9 111.21(17) . . ?
O5 Ce1 O1 103.31(17) . . ?
O13 Ce1 O1 112.85(19) . . ?
O9 Ce1 O1 109.25(17) . . ?
O17 Ce2 O21 107.89(17) . . ?
O17 Ce2 O25 106.04(16) . . ?
O21 Ce2 O25 106.92(17) . . ?
O17 Ce2 O29 110.45(15) . . ?
O21 Ce2 O29 111.24(16) . . ?
O25 Ce2 O29 113.98(16) . . ?
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 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?

_refine_diff_density_max         1.326
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.065


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
