# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ydkr
_database_code_depnum_ccdc_archive 'CCDC 1478663'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H88 K2 O7 Zr'
_chemical_formula_sum            'C61 H88 K2 O7 Zr'
_chemical_formula_weight         1102.73

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   16.976(3)
_cell_length_b                   17.780(3)
_cell_length_c                   20.404(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6158.5(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    16957
_cell_measurement_theta_min      3.1221
_cell_measurement_theta_max      27.4739

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.361
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9105
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotationg Anode'
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'

_diffrn_measurement_method       dtproprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            51412
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.122
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14001
_reflns_number_gt                12420
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

_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       'CrystalClear (Rigaku Inc., 2009)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+1.0196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14001
_refine_ls_number_parameters     731
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.61542(2) 0.75748(2) 0.12871(2) 0.02280(11) Uani 1 1 d . . . . .
O1 O 0.66908(18) 0.64977(16) 0.12788(16) 0.0271(7) Uani 1 1 d . . . . .
O2 O 0.71106(18) 0.83128(16) 0.13430(15) 0.0251(6) Uani 1 1 d . . . . .
O3 O 0.51463(16) 0.74816(19) 0.18698(13) 0.0248(6) Uani 1 1 d . . . . .
C1 C 0.6648(2) 0.7412(3) 0.23484(19) 0.0228(8) Uani 1 1 d . . . . .
C2 C 0.5499(3) 0.6966(3) 0.0345(2) 0.0293(10) Uani 1 1 d . . . . .
H1 H 0.558(3) 0.644(3) 0.029(3) 0.042(16) Uiso 1 1 d . . . . .
C3 C 0.6119(3) 0.7449(3) 0.0069(2) 0.0317(10) Uani 1 1 d . . . . .
H2 H 0.652(3) 0.720(3) -0.021(2) 0.027(13) Uiso 1 1 d . . . . .
C4 C 0.6054(3) 0.8205(3) 0.0189(2) 0.0321(11) Uani 1 1 d . . . . .
H3 H 0.654(4) 0.853(4) 0.004(3) 0.07(2) Uiso 1 1 d . . . . .
C5 C 0.5395(3) 0.8457(3) 0.0577(3) 0.0301(11) Uani 1 1 d . . . . .
H4 H 0.537(3) 0.900(3) 0.068(2) 0.023(12) Uiso 1 1 d . . . . .
C6 C 0.7174(3) 0.6278(3) 0.1778(2) 0.0257(10) Uani 1 1 d . . . . .
C7 C 0.7617(3) 0.5605(3) 0.1748(2) 0.0289(10) Uani 1 1 d . . . . .
C8 C 0.8115(3) 0.5455(3) 0.2273(3) 0.0363(12) Uani 1 1 d . . . . .
H5 H 0.8415 0.5004 0.2262 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8201(3) 0.5925(3) 0.2815(3) 0.0387(12) Uani 1 1 d . . . . .
C10 C 0.7752(3) 0.6582(3) 0.2828(2) 0.0308(11) Uani 1 1 d . . . . .
H6 H 0.7812 0.6922 0.3183 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7217(3) 0.6751(3) 0.2329(2) 0.0239(9) Uani 1 1 d . . . . .
C12 C 0.7556(3) 0.5063(3) 0.1158(3) 0.0320(11) Uani 1 1 d . . . . .
C13 C 0.7855(3) 0.5457(3) 0.0537(3) 0.0401(13) Uani 1 1 d . . . . .
H7 H 0.8402 0.5617 0.0603 0.060 Uiso 1 1 calc R U . . .
H8 H 0.7527 0.5898 0.0446 0.060 Uiso 1 1 calc R U . . .
H9 H 0.7829 0.5108 0.0166 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6704(3) 0.4824(3) 0.1054(3) 0.0407(13) Uani 1 1 d . . . . .
H10 H 0.6680 0.4443 0.0707 0.061 Uiso 1 1 calc R U . . .
H11 H 0.6389 0.5262 0.0924 0.061 Uiso 1 1 calc R U . . .
H12 H 0.6493 0.4614 0.1462 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8042(3) 0.4351(3) 0.1263(3) 0.0460(13) Uani 1 1 d . . . . .
H13 H 0.7891 0.4116 0.1679 0.069 Uiso 1 1 calc R U . . .
H14 H 0.8603 0.4481 0.1275 0.069 Uiso 1 1 calc R U . . .
H15 H 0.7945 0.3999 0.0903 0.069 Uiso 1 1 calc R U . . .
C16 C 0.8736(4) 0.5711(4) 0.3398(3) 0.0524(16) Uani 1 1 d . . . . .
C17B C 0.9396(8) 0.6404(9) 0.3484(8) 0.067(3) Uani 0.5 1 d . U P A 2
H16 H 0.9122 0.6874 0.3591 0.100 Uiso 0.5 1 calc R U P A 2
H17 H 0.9688 0.6468 0.3074 0.100 Uiso 0.5 1 calc R U P A 2
H18 H 0.9763 0.6277 0.3838 0.100 Uiso 0.5 1 calc R U P A 2
C18B C 0.9270(10) 0.5050(10) 0.3261(9) 0.067(4) Uani 0.5 1 d . U P A 2
H19 H 0.9670 0.5014 0.3605 0.101 Uiso 0.5 1 calc R U P A 2
H20 H 0.9528 0.5120 0.2835 0.101 Uiso 0.5 1 calc R U P A 2
H21 H 0.8958 0.4586 0.3252 0.101 Uiso 0.5 1 calc R U P A 2
C19B C 0.8307(9) 0.5706(10) 0.4003(7) 0.067(3) Uani 0.5 1 d . U P A 2
H22 H 0.7859 0.5361 0.3966 0.101 Uiso 0.5 1 calc R U P A 2
H23 H 0.8116 0.6214 0.4097 0.101 Uiso 0.5 1 calc R U P A 2
H24 H 0.8654 0.5538 0.4358 0.101 Uiso 0.5 1 calc R U P A 2
C17A C 0.8696(9) 0.6241(9) 0.3955(7) 0.065(3) Uani 0.5 1 d . U P A 1
H25 H 0.9012 0.6047 0.4319 0.098 Uiso 0.5 1 calc R U P A 1
H26 H 0.8147 0.6295 0.4096 0.098 Uiso 0.5 1 calc R U P A 1
H27 H 0.8901 0.6732 0.3818 0.098 Uiso 0.5 1 calc R U P A 1
C18A C 0.9510(9) 0.5493(11) 0.3174(8) 0.064(4) Uani 0.5 1 d . U P A 1
H28 H 0.9754 0.5914 0.2941 0.096 Uiso 0.5 1 calc R U P A 1
H29 H 0.9465 0.5061 0.2878 0.096 Uiso 0.5 1 calc R U P A 1
H30 H 0.9837 0.5356 0.3552 0.096 Uiso 0.5 1 calc R U P A 1
C19A C 0.8294(8) 0.4924(8) 0.3708(7) 0.066(3) Uani 0.5 1 d . U P A 1
H31 H 0.8554 0.4779 0.4117 0.099 Uiso 0.5 1 calc R U P A 1
H32 H 0.8337 0.4513 0.3390 0.099 Uiso 0.5 1 calc R U P A 1
H33 H 0.7737 0.5030 0.3793 0.099 Uiso 0.5 1 calc R U P A 1
C20 C 0.5194(3) 0.7335(2) 0.2527(2) 0.0239(9) Uani 1 1 d . . . . .
C21 C 0.4511(3) 0.7277(3) 0.2922(2) 0.0271(10) Uani 1 1 d . . . . .
C22 C 0.4622(3) 0.7079(3) 0.3579(2) 0.0305(11) Uani 1 1 d . . . . .
H34 H 0.4169 0.7025 0.3848 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5356(3) 0.6957(3) 0.3861(2) 0.0295(10) Uani 1 1 d . . . . .
C24 C 0.6016(3) 0.7030(2) 0.3458(2) 0.0271(10) Uani 1 1 d . . . . .
H35 H 0.6523 0.6932 0.3635 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5951(3) 0.7246(2) 0.2800(2) 0.0225(9) Uani 1 1 d . . . . .
C26 C 0.3677(2) 0.7419(3) 0.2643(2) 0.0301(10) Uani 1 1 d . . . . .
C27 C 0.3463(3) 0.6822(4) 0.2129(3) 0.0384(13) Uani 1 1 d . . . . .
H36 H 0.358(3) 0.630(4) 0.229(3) 0.053(18) Uiso 1 1 d . . . . .
H37 H 0.295(4) 0.692(3) 0.198(3) 0.051(18) Uiso 1 1 d . . . . .
H38 H 0.384(3) 0.693(3) 0.175(3) 0.041(15) Uiso 1 1 d . . . . .
C28 C 0.3628(3) 0.8202(3) 0.2324(3) 0.0355(12) Uani 1 1 d . . . . .
H39 H 0.4008 0.8233 0.1963 0.053 Uiso 1 1 calc R U . . .
H40 H 0.3751 0.8588 0.2651 0.053 Uiso 1 1 calc R U . . .
H41 H 0.3095 0.8284 0.2154 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3044(3) 0.7390(3) 0.3188(3) 0.0399(12) Uani 1 1 d . . . . .
H42 H 0.2527 0.7511 0.3001 0.060 Uiso 1 1 calc R U . . .
H43 H 0.3174 0.7756 0.3531 0.060 Uiso 1 1 calc R U . . .
H44 H 0.3028 0.6884 0.3378 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5443(3) 0.6731(3) 0.4588(2) 0.0355(12) Uani 1 1 d . . . . .
C31 C 0.5402(5) 0.5869(3) 0.4639(3) 0.0601(19) Uani 1 1 d . . . . .
H45 H 0.4902 0.5692 0.4456 0.090 Uiso 1 1 calc R U . . .
H46 H 0.5438 0.5720 0.5101 0.090 Uiso 1 1 calc R U . . .
H47 H 0.5840 0.5647 0.4394 0.090 Uiso 1 1 calc R U . . .
C32 C 0.4782(4) 0.7078(4) 0.5003(3) 0.0572(18) Uani 1 1 d . . . . .
H48 H 0.4782 0.7625 0.4946 0.086 Uiso 1 1 calc R U . . .
H49 H 0.4869 0.6956 0.5466 0.086 Uiso 1 1 calc R U . . .
H50 H 0.4273 0.6873 0.4863 0.086 Uiso 1 1 calc R U . . .
C33 C 0.6206(4) 0.7026(4) 0.4876(3) 0.0594(18) Uani 1 1 d . . . . .
H51 H 0.6653 0.6782 0.4659 0.089 Uiso 1 1 calc R U . . .
H52 H 0.6221 0.6916 0.5347 0.089 Uiso 1 1 calc R U . . .
H53 H 0.6237 0.7571 0.4809 0.089 Uiso 1 1 calc R U . . .
C34 C 0.7271(3) 0.8593(3) 0.1955(2) 0.0240(9) Uani 1 1 d . . . . .
C35 C 0.7624(3) 0.9307(3) 0.2041(2) 0.0257(10) Uani 1 1 d . . . . .
C36 C 0.7777(3) 0.9529(3) 0.2689(2) 0.0273(10) Uani 1 1 d . . . . .
H54 H 0.8019 1.0004 0.2757 0.033 Uiso 1 1 calc R U . . .
C37 C 0.7597(3) 0.9097(3) 0.3235(2) 0.0285(10) Uani 1 1 d . . . . .
C38 C 0.7225(3) 0.8414(3) 0.3129(2) 0.0265(10) Uani 1 1 d . . . . .
H55 H 0.7080 0.8116 0.3497 0.032 Uiso 1 1 calc R U . . .
C39 C 0.7058(3) 0.8149(2) 0.2501(2) 0.0226(9) Uani 1 1 d . . . . .
C40 C 0.7764(3) 0.9842(3) 0.1458(2) 0.0286(10) Uani 1 1 d . . . . .
C41 C 0.6952(3) 1.0071(3) 0.1185(3) 0.0361(12) Uani 1 1 d . . . . .
H56 H 0.6666 0.9620 0.1045 0.054 Uiso 1 1 calc R U . . .
H57 H 0.7023 1.0408 0.0810 0.054 Uiso 1 1 calc R U . . .
H58 H 0.6651 1.0329 0.1527 0.054 Uiso 1 1 calc R U . . .
C42 C 0.8263(3) 0.9464(3) 0.0922(3) 0.0371(12) Uani 1 1 d . . . . .
H59 H 0.8755 0.9278 0.1114 0.056 Uiso 1 1 calc R U . . .
H60 H 0.8383 0.9830 0.0577 0.056 Uiso 1 1 calc R U . . .
H61 H 0.7969 0.9042 0.0733 0.056 Uiso 1 1 calc R U . . .
C43 C 0.8205(4) 1.0558(3) 0.1665(3) 0.0420(13) Uani 1 1 d . . . . .
H62 H 0.7885 1.0840 0.1980 0.063 Uiso 1 1 calc R U . . .
H63 H 0.8306 1.0870 0.1279 0.063 Uiso 1 1 calc R U . . .
H64 H 0.8707 1.0419 0.1869 0.063 Uiso 1 1 calc R U . . .
C44 C 0.7836(3) 0.9373(3) 0.3919(2) 0.0340(11) Uani 1 1 d . . . . .
C45 C 0.7499(4) 1.0163(3) 0.4050(3) 0.0472(15) Uani 1 1 d . . . . .
H65 H 0.6922 1.0145 0.4027 0.071 Uiso 1 1 calc R U . . .
H66 H 0.7698 1.0514 0.3719 0.071 Uiso 1 1 calc R U . . .
H67 H 0.7661 1.0332 0.4486 0.071 Uiso 1 1 calc R U . . .
C46 C 0.8738(3) 0.9403(3) 0.3958(3) 0.0452(14) Uani 1 1 d . . . . .
H68 H 0.8897 0.9580 0.4393 0.068 Uiso 1 1 calc R U . . .
H69 H 0.8939 0.9750 0.3624 0.068 Uiso 1 1 calc R U . . .
H70 H 0.8954 0.8900 0.3882 0.068 Uiso 1 1 calc R U . . .
C47 C 0.7543(4) 0.8843(3) 0.4455(3) 0.0506(16) Uani 1 1 d . . . . .
H71 H 0.6967 0.8810 0.4435 0.076 Uiso 1 1 calc R U . . .
H72 H 0.7702 0.9037 0.4884 0.076 Uiso 1 1 calc R U . . .
H73 H 0.7771 0.8342 0.4389 0.076 Uiso 1 1 calc R U . . .
K1 K 0.50653(7) 0.59842(6) 0.15185(6) 0.0401(3) Uani 1 1 d . . . . .
C48 C 0.4746(4) 0.4419(3) 0.0392(3) 0.0469(14) Uani 1 1 d . . . . .
H74 H 0.5262 0.4175 0.0358 0.070 Uiso 1 1 calc R U . . .
H75 H 0.4734 0.4862 0.0107 0.070 Uiso 1 1 calc R U . . .
H76 H 0.4334 0.4065 0.0257 0.070 Uiso 1 1 calc R U . . .
O4 O 0.4612(2) 0.4645(2) 0.10549(18) 0.0374(8) Uani 1 1 d . . . . .
C49 C 0.4714(3) 0.4035(3) 0.1502(3) 0.0367(12) Uani 1 1 d . . . . .
H77 H 0.5249 0.3821 0.1454 0.044 Uiso 1 1 calc R U . . .
H78 H 0.4326 0.3634 0.1405 0.044 Uiso 1 1 calc R U . . .
C50 C 0.4600(3) 0.4314(3) 0.2189(3) 0.0353(12) Uani 1 1 d . . . . .
H79 H 0.4078 0.4559 0.2231 0.042 Uiso 1 1 calc R U . . .
H80 H 0.4623 0.3888 0.2501 0.042 Uiso 1 1 calc R U . . .
O5 O 0.5210(2) 0.48418(19) 0.23310(17) 0.0362(8) Uani 1 1 d . . . . .
C51 C 0.5254(5) 0.5028(4) 0.3012(3) 0.0498(16) Uani 1 1 d . . . . .
H81 H 0.566(5) 0.537(5) 0.305(4) 0.09(3) Uiso 1 1 d . . . . .
H82 H 0.530(4) 0.459(4) 0.330(3) 0.06(2) Uiso 1 1 d . . . . .
H83 H 0.471(4) 0.525(4) 0.316(3) 0.07(2) Uiso 1 1 d . . . . .
K2 K 0.83974(7) 0.73452(7) 0.10816(6) 0.0422(3) Uani 1 1 d . . . . .
C52 C 1.0099(4) 0.6021(4) 0.1271(5) 0.076(2) Uani 1 1 d . . . . .
H84 H 1.0603 0.5997 0.1038 0.113 Uiso 1 1 calc R U . . .
H85 H 0.9700 0.5738 0.1026 0.113 Uiso 1 1 calc R U . . .
H86 H 1.0159 0.5802 0.1709 0.113 Uiso 1 1 calc R U . . .
O6 O 0.9859(2) 0.6778(2) 0.1328(3) 0.0574(11) Uani 1 1 d . . . . .
C53 C 1.0440(3) 0.7233(4) 0.1613(3) 0.0541(17) Uani 1 1 d . . . . .
H87 H 1.0952 0.7146 0.1393 0.065 Uiso 1 1 calc R U . . .
H88 H 1.0499 0.7105 0.2083 0.065 Uiso 1 1 calc R U . . .
C54 C 1.0205(4) 0.8038(4) 0.1543(3) 0.0569(17) Uani 1 1 d . . . . .
H89 H 1.0595 0.8358 0.1771 0.068 Uiso 1 1 calc R U . . .
H90 H 1.0211 0.8175 0.1073 0.068 Uiso 1 1 calc R U . . .
O7 O 0.9437(3) 0.8185(3) 0.1806(2) 0.0530(11) Uani 1 1 d . . . . .
C55 C 0.9422(4) 0.8218(5) 0.2497(3) 0.077(2) Uani 1 1 d . . . . .
H91 H 0.9528 0.7717 0.2677 0.115 Uiso 1 1 calc R U . . .
H92 H 0.8902 0.8389 0.2644 0.115 Uiso 1 1 calc R U . . .
H93 H 0.9826 0.8570 0.2651 0.115 Uiso 1 1 calc R U . . .
C56 C 0.4695(3) 0.7275(3) 0.0345(2) 0.0280(10) Uani 1 1 d . . . . .
C57 C 0.4642(3) 0.8064(3) 0.0480(2) 0.0257(10) Uani 1 1 d . . . . .
C58 C 0.3902(3) 0.8390(3) 0.0533(2) 0.0337(11) Uani 1 1 d . . . . .
H94 H 0.3861 0.8919 0.0591 0.040 Uiso 1 1 calc R U . . .
C59 C 0.3215(3) 0.7956(3) 0.0503(3) 0.0402(13) Uani 1 1 d . . . . .
H95 H 0.2716 0.8186 0.0567 0.048 Uiso 1 1 calc R U . . .
C60 C 0.3262(3) 0.7193(3) 0.0380(3) 0.0361(12) Uani 1 1 d . . . . .
H96 H 0.2797 0.6896 0.0366 0.043 Uiso 1 1 calc R U . . .
C61 C 0.4000(3) 0.6861(3) 0.0278(3) 0.0379(12) Uani 1 1 d . . . . .
H97 H 0.4029 0.6345 0.0160 0.045 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O3 2.090(3) . ?
Zr1 O2 2.091(3) . ?
Zr1 O1 2.121(3) . ?
Zr1 C1 2.340(4) . ?
Zr1 C2 2.470(5) . ?
Zr1 C5 2.493(5) . ?
Zr1 C3 2.496(4) . ?
Zr1 C4 2.511(5) . ?
Zr1 K1 3.4114(13) . ?
Zr1 K2 3.8529(13) . ?
O1 C6 1.364(6) . ?
O1 K1 2.947(3) . ?
O1 K2 3.290(3) . ?
O2 C34 1.372(5) . ?
O2 K2 2.831(3) . ?
O3 C20 1.368(5) . ?
O3 K1 2.761(3) . ?
C1 C39 1.516(6) . ?
C1 C11 1.521(6) . ?
C1 C25 1.529(6) . ?
C2 C3 1.470(7) . ?
C2 C56 1.472(7) . ?
C2 K1 3.054(5) . ?
C3 C4 1.371(8) . ?
C4 C5 1.441(7) . ?
C5 C57 1.471(6) . ?
C6 C11 1.406(7) . ?
C6 C7 1.415(7) . ?
C6 K2 3.151(5) . ?
C7 C8 1.390(7) . ?
C7 C12 1.545(7) . ?
C8 C9 1.393(8) . ?
C9 C10 1.395(7) . ?
C9 C16 1.545(7) . ?
C10 C11 1.397(6) . ?
C11 K2 3.407(5) . ?
C12 C14 1.523(8) . ?
C12 C15 1.527(7) . ?
C12 C13 1.534(7) . ?
C16 C19B 1.433(15) . ?
C16 C18A 1.444(16) . ?
C16 C17A 1.478(15) . ?
C16 C18B 1.510(16) . ?
C16 C17B 1.675(16) . ?
C16 C19A 1.708(15) . ?
C20 C25 1.408(6) . ?
C20 C21 1.417(6) . ?
C20 K1 3.171(4) . ?
C21 C22 1.398(7) . ?
C21 C26 1.547(6) . ?
C22 C23 1.389(7) . ?
C23 C24 1.396(6) . ?
C23 C30 1.543(7) . ?
C24 C25 1.401(6) . ?
C26 C27 1.536(7) . ?
C26 C28 1.539(7) . ?
C26 C29 1.548(6) . ?
C27 K1 3.342(6) . ?
C30 C33 1.517(8) . ?
C30 C32 1.536(8) . ?
C30 C31 1.537(8) . ?
C34 C39 1.413(6) . ?
C34 C35 1.414(7) . ?
C34 K2 3.428(5) . ?
C35 C36 1.403(6) . ?
C35 C40 1.542(7) . ?
C36 C37 1.387(7) . ?
C37 C38 1.386(7) . ?
C37 C44 1.533(7) . ?
C38 C39 1.395(6) . ?
C40 C43 1.536(7) . ?
C40 C42 1.539(7) . ?
C40 C41 1.540(7) . ?
C44 C47 1.527(7) . ?
C44 C46 1.535(7) . ?
C44 C45 1.540(8) . ?
K1 O5 2.633(4) . ?
K1 O4 2.675(4) . ?
K1 C50 3.363(5) . ?
K1 C56 3.376(5) . ?
K1 C61 3.480(5) . ?
K1 C51 3.505(7) . ?
C48 O4 1.429(7) . ?
O4 C49 1.428(6) . ?
C49 C50 1.499(7) . ?
C50 O5 1.428(6) . ?
O5 C51 1.431(7) . ?
K2 O6 2.726(4) . ?
K2 O7 2.744(5) . ?
K2 C60 3.102(6) 3_565 ?
K2 C61 3.275(5) 3_565 ?
K2 C59 3.291(6) 3_565 ?
K2 C54 3.438(7) . ?
C52 O6 1.411(7) . ?
O6 C53 1.401(7) . ?
C53 C54 1.493(9) . ?
C54 O7 1.435(8) . ?
O7 C55 1.412(7) . ?
C56 C61 1.396(7) . ?
C56 C57 1.432(7) . ?
C57 C58 1.388(7) . ?
C58 C59 1.400(8) . ?
C59 C60 1.381(7) . ?
C59 K2 3.291(6) 3_465 ?
C60 C61 1.401(8) . ?
C60 K2 3.102(6) 3_465 ?
C61 K2 3.275(5) 3_465 ?

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
O3 Zr1 O2 130.88(12) . . ?
O3 Zr1 O1 106.54(13) . . ?
O2 Zr1 O1 103.51(12) . . ?
O3 Zr1 C1 75.94(12) . . ?
O2 Zr1 C1 75.47(13) . . ?
O1 Zr1 C1 75.03(14) . . ?
O3 Zr1 C2 92.26(14) . . ?
O2 Zr1 C2 131.82(15) . . ?
O1 Zr1 C2 77.97(15) . . ?
C1 Zr1 C2 145.80(17) . . ?
O3 Zr1 C5 87.55(15) . . ?
O2 Zr1 C5 92.19(14) . . ?
O1 Zr1 C5 141.75(15) . . ?
C1 Zr1 C5 143.18(16) . . ?
C2 Zr1 C5 65.85(17) . . ?
O3 Zr1 C3 122.65(13) . . ?
O2 Zr1 C3 97.42(15) . . ?
O1 Zr1 C3 85.51(15) . . ?
C1 Zr1 C3 156.78(15) . . ?
C2 Zr1 C3 34.43(16) . . ?
C5 Zr1 C3 57.68(17) . . ?
O3 Zr1 C4 119.17(14) . . ?
O2 Zr1 C4 79.69(14) . . ?
O1 Zr1 C4 115.17(15) . . ?
C1 Zr1 C4 154.85(16) . . ?
C2 Zr1 C4 58.05(17) . . ?
C5 Zr1 C4 33.47(16) . . ?
C3 Zr1 C4 31.78(17) . . ?
O3 Zr1 K1 53.99(9) . . ?
O2 Zr1 K1 159.00(9) . . ?
O1 Zr1 K1 59.02(9) . . ?
C1 Zr1 K1 87.90(11) . . ?
C2 Zr1 K1 60.05(12) . . ?
C5 Zr1 K1 108.77(11) . . ?
C3 Zr1 K1 92.90(12) . . ?
C4 Zr1 K1 117.19(12) . . ?
O3 Zr1 K2 149.62(8) . . ?
O2 Zr1 K2 45.96(9) . . ?
O1 Zr1 K2 58.59(9) . . ?
C1 Zr1 K2 74.54(10) . . ?
C2 Zr1 K2 108.29(12) . . ?
C5 Zr1 K2 120.94(12) . . ?
C3 Zr1 K2 84.61(11) . . ?
C4 Zr1 K2 90.99(12) . . ?
K1 Zr1 K2 117.57(3) . . ?
C6 O1 Zr1 120.7(3) . . ?
C6 O1 K1 110.5(3) . . ?
Zr1 O1 K1 82.89(10) . . ?
C6 O1 K2 72.1(2) . . ?
Zr1 O1 K2 88.03(10) . . ?
K1 O1 K2 170.58(11) . . ?
C34 O2 Zr1 115.6(3) . . ?
C34 O2 K2 103.8(2) . . ?
Zr1 O2 K2 101.98(11) . . ?
C20 O3 Zr1 121.6(2) . . ?
C20 O3 K1 94.3(2) . . ?
Zr1 O3 K1 88.25(11) . . ?
C39 C1 C11 112.4(3) . . ?
C39 C1 C25 113.5(4) . . ?
C11 C1 C25 111.0(4) . . ?
C39 C1 Zr1 104.3(3) . . ?
C11 C1 Zr1 107.4(3) . . ?
C25 C1 Zr1 107.7(3) . . ?
C3 C2 C56 116.5(4) . . ?
C3 C2 Zr1 73.7(3) . . ?
C56 C2 Zr1 104.8(3) . . ?
C3 C2 K1 143.8(3) . . ?
C56 C2 K1 89.4(3) . . ?
Zr1 C2 K1 75.46(13) . . ?
C4 C3 C2 116.6(4) . . ?
C4 C3 Zr1 74.7(3) . . ?
C2 C3 Zr1 71.8(2) . . ?
C3 C4 C5 117.7(5) . . ?
C3 C4 Zr1 73.5(3) . . ?
C5 C4 Zr1 72.6(3) . . ?
C4 C5 C57 116.9(4) . . ?
C4 C5 Zr1 73.9(3) . . ?
C57 C5 Zr1 103.2(3) . . ?
O1 C6 C11 117.2(4) . . ?
O1 C6 C7 122.0(4) . . ?
C11 C6 C7 120.8(4) . . ?
O1 C6 K2 83.6(2) . . ?
C11 C6 K2 88.0(3) . . ?
C7 C6 K2 98.0(3) . . ?
C8 C7 C6 116.9(5) . . ?
C8 C7 C12 121.4(4) . . ?
C6 C7 C12 121.6(4) . . ?
C7 C8 C9 124.0(5) . . ?
C8 C9 C10 117.4(5) . . ?
C8 C9 C16 121.6(5) . . ?
C10 C9 C16 120.9(5) . . ?
C9 C10 C11 121.5(5) . . ?
C10 C11 C6 119.2(4) . . ?
C10 C11 C1 124.1(4) . . ?
C6 C11 C1 116.7(4) . . ?
C10 C11 K2 103.2(3) . . ?
C6 C11 K2 67.6(3) . . ?
C1 C11 K2 98.9(2) . . ?
C14 C12 C15 107.6(4) . . ?
C14 C12 C13 109.1(5) . . ?
C15 C12 C13 108.4(4) . . ?
C14 C12 C7 110.3(4) . . ?
C15 C12 C7 111.8(5) . . ?
C13 C12 C7 109.6(4) . . ?
C18A C16 C17A 117.2(10) . . ?
C19B C16 C18B 117.4(10) . . ?
C19B C16 C9 111.5(7) . . ?
C18A C16 C9 111.0(8) . . ?
C17A C16 C9 114.0(6) . . ?
C18B C16 C9 113.7(8) . . ?
C19B C16 C17B 104.7(10) . . ?
C18B C16 C17B 101.0(10) . . ?
C9 C16 C17B 107.0(6) . . ?
C18A C16 C19A 107.3(10) . . ?
C17A C16 C19A 102.5(9) . . ?
C9 C16 C19A 103.2(6) . . ?
O3 C20 C25 117.6(4) . . ?
O3 C20 C21 121.5(4) . . ?
C25 C20 C21 120.9(4) . . ?
O3 C20 K1 60.3(2) . . ?
C25 C20 K1 103.5(3) . . ?
C21 C20 K1 104.9(3) . . ?
C22 C21 C20 116.9(4) . . ?
C22 C21 C26 121.2(4) . . ?
C20 C21 C26 121.9(4) . . ?
C23 C22 C21 123.9(4) . . ?
C22 C23 C24 117.4(4) . . ?
C22 C23 C30 121.7(4) . . ?
C24 C23 C30 120.9(4) . . ?
C23 C24 C25 121.8(4) . . ?
C24 C25 C20 118.8(4) . . ?
C24 C25 C1 124.7(4) . . ?
C20 C25 C1 116.5(4) . . ?
C27 C26 C28 108.9(4) . . ?
C27 C26 C21 110.8(4) . . ?
C28 C26 C21 110.6(4) . . ?
C27 C26 C29 107.7(4) . . ?
C28 C26 C29 107.3(4) . . ?
C21 C26 C29 111.4(4) . . ?
C26 C27 K1 111.8(3) . . ?
C33 C30 C32 105.7(5) . . ?
C33 C30 C31 110.9(5) . . ?
C32 C30 C31 109.2(5) . . ?
C33 C30 C23 111.4(4) . . ?
C32 C30 C23 110.9(4) . . ?
C31 C30 C23 108.7(4) . . ?
O2 C34 C39 117.7(4) . . ?
O2 C34 C35 121.6(4) . . ?
C39 C34 C35 120.8(4) . . ?
O2 C34 K2 53.3(2) . . ?
C39 C34 K2 101.0(3) . . ?
C35 C34 K2 114.1(3) . . ?
C36 C35 C34 116.6(4) . . ?
C36 C35 C40 121.6(4) . . ?
C34 C35 C40 121.5(4) . . ?
C37 C36 C35 124.1(4) . . ?
C38 C37 C36 117.4(4) . . ?
C38 C37 C44 122.8(4) . . ?
C36 C37 C44 119.7(4) . . ?
C37 C38 C39 122.1(4) . . ?
C38 C39 C34 118.9(4) . . ?
C38 C39 C1 125.1(4) . . ?
C34 C39 C1 116.0(4) . . ?
C43 C40 C42 106.8(4) . . ?
C43 C40 C41 108.5(4) . . ?
C42 C40 C41 110.6(4) . . ?
C43 C40 C35 112.0(4) . . ?
C42 C40 C35 111.3(4) . . ?
C41 C40 C35 107.7(4) . . ?
C47 C44 C37 111.6(4) . . ?
C47 C44 C46 108.0(5) . . ?
C37 C44 C46 108.8(4) . . ?
C47 C44 C45 108.5(5) . . ?
C37 C44 C45 110.6(4) . . ?
C46 C44 C45 109.2(5) . . ?
O5 K1 O4 64.07(11) . . ?
O5 K1 O3 125.16(11) . . ?
O4 K1 O3 164.71(11) . . ?
O5 K1 O1 104.84(11) . . ?
O4 K1 O1 119.09(11) . . ?
O3 K1 O1 72.40(9) . . ?
O5 K1 C2 155.82(14) . . ?
O4 K1 C2 107.53(13) . . ?
O3 K1 C2 68.90(11) . . ?
O1 K1 C2 57.78(11) . . ?
O5 K1 C20 99.75(11) . . ?
O4 K1 C20 157.48(12) . . ?
O3 K1 C20 25.49(9) . . ?
O1 K1 C20 78.95(10) . . ?
C2 K1 C20 93.37(13) . . ?
O5 K1 C27 100.67(14) . . ?
O4 K1 C27 107.14(14) . . ?
O3 K1 C27 60.91(12) . . ?
O1 K1 C27 133.29(13) . . ?
C2 K1 C27 103.51(15) . . ?
C20 K1 C27 58.44(13) . . ?
O5 K1 C50 23.79(12) . . ?
O4 K1 C50 44.79(12) . . ?
O3 K1 C50 139.25(12) . . ?
O1 K1 C50 124.13(12) . . ?
C2 K1 C50 151.69(14) . . ?
C20 K1 C50 114.91(12) . . ?
C27 K1 C50 92.91(15) . . ?
O5 K1 C56 171.22(12) . . ?
O4 K1 C56 107.50(12) . . ?
O3 K1 C56 62.48(10) . . ?
O1 K1 C56 81.15(10) . . ?
C2 K1 C56 25.84(12) . . ?
C20 K1 C56 87.61(11) . . ?
C27 K1 C56 79.03(14) . . ?
C50 K1 C56 147.64(13) . . ?
O5 K1 Zr1 132.54(9) . . ?
O4 K1 Zr1 147.65(9) . . ?
O3 K1 Zr1 37.76(6) . . ?
O1 K1 Zr1 38.09(6) . . ?
C2 K1 Zr1 44.49(9) . . ?
C20 K1 Zr1 54.85(8) . . ?
C27 K1 Zr1 97.07(11) . . ?
C50 K1 Zr1 156.28(10) . . ?
C56 K1 Zr1 55.90(8) . . ?
O5 K1 C61 148.44(13) . . ?
O4 K1 C61 89.57(12) . . ?
O3 K1 C61 77.44(11) . . ?
O1 K1 C61 103.11(11) . . ?
C2 K1 C61 45.46(13) . . ?
C20 K1 C61 99.70(12) . . ?
C27 K1 C61 69.42(15) . . ?
C50 K1 C61 124.70(13) . . ?
C56 K1 C61 23.43(11) . . ?
Zr1 K1 C61 79.00(9) . . ?
O5 K1 C51 21.53(13) . . ?
O4 K1 C51 84.37(14) . . ?
O3 K1 C51 103.74(13) . . ?
O1 K1 C51 102.05(15) . . ?
C2 K1 C51 159.58(17) . . ?
C20 K1 C51 78.28(14) . . ?
C27 K1 C51 88.10(17) . . ?
C50 K1 C51 40.51(15) . . ?
C56 K1 C51 164.52(14) . . ?
Zr1 K1 C51 118.22(13) . . ?
C61 K1 C51 153.85(16) . . ?
C49 O4 C48 111.8(4) . . ?
C49 O4 K1 114.6(3) . . ?
C48 O4 K1 122.6(3) . . ?
O4 C49 C50 109.2(4) . . ?
O4 C49 K1 43.8(2) . . ?
C50 C49 K1 71.7(3) . . ?
O5 C50 C49 108.3(4) . . ?
O5 C50 K1 48.1(2) . . ?
C49 C50 K1 83.2(3) . . ?
C50 O5 C51 112.8(5) . . ?
C50 O5 K1 108.1(3) . . ?
C51 O5 K1 116.0(4) . . ?
O5 C51 K1 42.5(3) . . ?
O6 K2 O7 61.09(13) . . ?
O6 K2 O2 153.20(13) . . ?
O7 K2 O2 93.66(11) . . ?
O6 K2 C60 110.06(15) . 3_565 ?
O7 K2 C60 114.95(15) . 3_565 ?
O2 K2 C60 87.89(12) . 3_565 ?
O6 K2 C6 107.10(13) . . ?
O7 K2 C6 120.58(13) . . ?
O2 K2 C6 76.84(11) . . ?
C60 K2 C6 122.93(14) 3_565 . ?
O6 K2 C61 91.79(14) . 3_565 ?
O7 K2 C61 91.19(14) . 3_565 ?
O2 K2 C61 97.99(11) . 3_565 ?
C60 K2 C61 25.20(14) 3_565 3_565 ?
C6 K2 C61 147.86(14) . 3_565 ?
O6 K2 O1 127.56(11) . . ?
O7 K2 O1 138.55(11) . . ?
O2 K2 O1 64.90(8) . . ?
C60 K2 O1 99.98(12) 3_565 . ?
C6 K2 O1 24.33(10) . . ?
C61 K2 O1 125.16(12) 3_565 . ?
O6 K2 C59 101.95(15) . 3_565 ?
O7 K2 C59 132.71(14) . 3_565 ?
O2 K2 C59 102.19(13) . 3_565 ?
C60 K2 C59 24.71(13) 3_565 3_565 ?
C6 K2 C59 106.41(14) . 3_565 ?
C61 K2 C59 42.94(14) 3_565 3_565 ?
O1 K2 C59 87.86(12) . 3_565 ?
O6 K2 C11 106.43(13) . . ?
O7 K2 C11 98.31(13) . . ?
O2 K2 C11 66.03(10) . . ?
C60 K2 C11 139.16(13) 3_565 . ?
C6 K2 C11 24.37(11) . . ?
C61 K2 C11 161.75(13) 3_565 . ?
O1 K2 C11 41.31(10) . . ?
C59 K2 C11 128.89(13) 3_565 . ?
O6 K2 C34 130.65(14) . . ?
O7 K2 C34 74.12(12) . . ?
O2 K2 C34 22.86(10) . . ?
C60 K2 C34 106.70(13) 3_565 . ?
C6 K2 C34 77.74(12) . . ?
C61 K2 C34 109.62(12) 3_565 . ?
O1 K2 C34 75.03(10) . . ?
C59 K2 C34 124.27(13) 3_565 . ?
C11 K2 C34 58.95(11) . . ?
O6 K2 C54 43.05(15) . . ?
O7 K2 C54 23.60(14) . . ?
O2 K2 C54 114.81(14) . . ?
C60 K2 C54 103.57(16) 3_565 . ?
C6 K2 C54 132.89(15) . . ?
C61 K2 C54 78.38(16) 3_565 . ?
O1 K2 C54 156.43(14) . . ?
C59 K2 C54 114.28(15) 3_565 . ?
C11 K2 C54 115.57(14) . . ?
C34 K2 C54 97.12(14) . . ?
O6 K2 Zr1 156.78(11) . . ?
O7 K2 Zr1 121.28(9) . . ?
O2 K2 Zr1 32.06(6) . . ?
C60 K2 Zr1 90.19(10) 3_565 . ?
C6 K2 Zr1 50.45(9) . . ?
C61 K2 Zr1 110.82(10) 3_565 . ?
O1 K2 Zr1 33.37(5) . . ?
C59 K2 Zr1 91.77(10) 3_565 . ?
C11 K2 Zr1 50.96(8) . . ?
C34 K2 Zr1 47.43(8) . . ?
C54 K2 Zr1 144.55(12) . . ?
C53 O6 C52 112.5(5) . . ?
C53 O6 K2 120.2(3) . . ?
C52 O6 K2 126.9(4) . . ?
O6 C53 C54 109.0(5) . . ?
O7 C54 C53 112.5(6) . . ?
O7 C54 K2 49.9(3) . . ?
C53 C54 K2 85.5(4) . . ?
C55 O7 C54 113.4(5) . . ?
C55 O7 K2 123.3(4) . . ?
C54 O7 K2 106.5(3) . . ?
C61 C56 C57 118.8(5) . . ?
C61 C56 C2 126.0(5) . . ?
C57 C56 C2 115.0(4) . . ?
C61 C56 K1 82.5(3) . . ?
C57 C56 K1 122.7(3) . . ?
C2 C56 K1 64.7(3) . . ?
C58 C57 C56 118.7(5) . . ?
C58 C57 C5 125.3(4) . . ?
C56 C57 C5 115.9(4) . . ?
C57 C58 C59 121.4(5) . . ?
C60 C59 C58 120.0(5) . . ?
C60 C59 K2 69.9(3) . 3_465 ?
C58 C59 K2 93.1(3) . 3_465 ?
C59 C60 C61 119.5(5) . . ?
C59 C60 K2 85.3(4) . 3_465 ?
C61 C60 K2 84.3(3) . 3_465 ?
C56 C61 C60 121.3(5) . . ?
C56 C61 K2 96.9(3) . 3_465 ?
C60 C61 K2 70.5(3) . 3_465 ?
C56 C61 K1 74.1(3) . . ?
C60 C61 K1 123.0(4) . . ?
K2 C61 K1 166.24(19) 3_465 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C56 C2 C3 C4 37.0(6) . . . . ?
Zr1 C2 C3 C4 -61.7(4) . . . . ?
K1 C2 C3 C4 -94.4(6) . . . . ?
C56 C2 C3 Zr1 98.7(4) . . . . ?
K1 C2 C3 Zr1 -32.7(5) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
Zr1 C3 C4 C5 -59.5(4) . . . . ?
C2 C3 C4 Zr1 60.1(4) . . . . ?
C3 C4 C5 C57 -37.0(6) . . . . ?
Zr1 C4 C5 C57 -97.0(4) . . . . ?
C3 C4 C5 Zr1 60.0(4) . . . . ?
Zr1 O1 C6 C11 8.0(5) . . . . ?
K1 O1 C6 C11 -86.0(4) . . . . ?
K2 O1 C6 C11 84.5(4) . . . . ?
Zr1 O1 C6 C7 -171.9(3) . . . . ?
K1 O1 C6 C7 94.1(4) . . . . ?
K2 O1 C6 C7 -95.4(4) . . . . ?
Zr1 O1 C6 K2 -76.5(2) . . . . ?
K1 O1 C6 K2 -170.42(13) . . . . ?
O1 C6 C7 C8 177.3(4) . . . . ?
C11 C6 C7 C8 -2.6(7) . . . . ?
K2 C6 C7 C8 89.9(5) . . . . ?
O1 C6 C7 C12 -2.3(7) . . . . ?
C11 C6 C7 C12 177.8(4) . . . . ?
K2 C6 C7 C12 -89.7(4) . . . . ?
C6 C7 C8 C9 -0.3(8) . . . . ?
C12 C7 C8 C9 179.4(5) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
C7 C8 C9 C16 177.2(5) . . . . ?
C8 C9 C10 C11 2.2(8) . . . . ?
C16 C9 C10 C11 -174.6(5) . . . . ?
C9 C10 C11 C6 -4.9(7) . . . . ?
C9 C10 C11 C1 173.1(5) . . . . ?
C9 C10 C11 K2 -76.4(5) . . . . ?
O1 C6 C11 C10 -174.8(4) . . . . ?
C7 C6 C11 C10 5.1(7) . . . . ?
K2 C6 C11 C10 -93.0(4) . . . . ?
O1 C6 C11 C1 7.1(6) . . . . ?
C7 C6 C11 C1 -173.0(4) . . . . ?
K2 C6 C11 C1 88.8(4) . . . . ?
O1 C6 C11 K2 -81.7(4) . . . . ?
C7 C6 C11 K2 98.2(4) . . . . ?
C39 C1 C11 C10 51.6(6) . . . . ?
C25 C1 C11 C10 -76.7(6) . . . . ?
Zr1 C1 C11 C10 165.8(4) . . . . ?
C39 C1 C11 C6 -130.3(4) . . . . ?
C25 C1 C11 C6 101.4(5) . . . . ?
Zr1 C1 C11 C6 -16.1(5) . . . . ?
C39 C1 C11 K2 -61.0(3) . . . . ?
C25 C1 C11 K2 170.7(3) . . . . ?
Zr1 C1 C11 K2 53.2(2) . . . . ?
C8 C7 C12 C14 124.3(5) . . . . ?
C6 C7 C12 C14 -56.1(6) . . . . ?
C8 C7 C12 C15 4.6(7) . . . . ?
C6 C7 C12 C15 -175.7(5) . . . . ?
C8 C7 C12 C13 -115.6(6) . . . . ?
C6 C7 C12 C13 64.1(6) . . . . ?
C8 C9 C16 C19B -123.3(10) . . . . ?
C10 C9 C16 C19B 53.4(12) . . . . ?
C8 C9 C16 C18A 50.6(11) . . . . ?
C10 C9 C16 C18A -132.7(10) . . . . ?
C8 C9 C16 C17A -174.4(10) . . . . ?
C10 C9 C16 C17A 2.2(12) . . . . ?
C8 C9 C16 C18B 12.2(12) . . . . ?
C10 C9 C16 C18B -171.2(9) . . . . ?
C8 C9 C16 C17B 122.8(8) . . . . ?
C10 C9 C16 C17B -60.5(9) . . . . ?
C8 C9 C16 C19A -64.0(8) . . . . ?
C10 C9 C16 C19A 112.6(8) . . . . ?
Zr1 O3 C20 C25 -0.3(5) . . . . ?
K1 O3 C20 C25 90.3(4) . . . . ?
Zr1 O3 C20 C21 179.6(3) . . . . ?
K1 O3 C20 C21 -89.8(4) . . . . ?
Zr1 O3 C20 K1 -90.6(2) . . . . ?
O3 C20 C21 C22 176.0(4) . . . . ?
C25 C20 C21 C22 -4.1(7) . . . . ?
K1 C20 C21 C22 112.1(4) . . . . ?
O3 C20 C21 C26 -3.5(7) . . . . ?
C25 C20 C21 C26 176.4(4) . . . . ?
K1 C20 C21 C26 -67.5(4) . . . . ?
C20 C21 C22 C23 1.6(7) . . . . ?
C26 C21 C22 C23 -178.8(4) . . . . ?
C21 C22 C23 C24 -0.7(7) . . . . ?
C21 C22 C23 C30 -179.3(4) . . . . ?
C22 C23 C24 C25 2.3(7) . . . . ?
C30 C23 C24 C25 -179.1(4) . . . . ?
C23 C24 C25 C20 -4.7(7) . . . . ?
C23 C24 C25 C1 173.7(4) . . . . ?
O3 C20 C25 C24 -174.5(4) . . . . ?
C21 C20 C25 C24 5.6(6) . . . . ?
K1 C20 C25 C24 -111.2(4) . . . . ?
O3 C20 C25 C1 7.0(6) . . . . ?
C21 C20 C25 C1 -173.0(4) . . . . ?
K1 C20 C25 C1 70.2(4) . . . . ?
C39 C1 C25 C24 -72.7(6) . . . . ?
C11 C1 C25 C24 55.0(6) . . . . ?
Zr1 C1 C25 C24 172.3(3) . . . . ?
C39 C1 C25 C20 105.8(4) . . . . ?
C11 C1 C25 C20 -126.5(4) . . . . ?
Zr1 C1 C25 C20 -9.2(5) . . . . ?
C22 C21 C26 C27 -114.3(5) . . . . ?
C20 C21 C26 C27 65.3(6) . . . . ?
C22 C21 C26 C28 124.9(5) . . . . ?
C20 C21 C26 C28 -55.5(6) . . . . ?
C22 C21 C26 C29 5.6(6) . . . . ?
C20 C21 C26 C29 -174.9(4) . . . . ?
C28 C26 C27 K1 101.1(4) . . . . ?
C21 C26 C27 K1 -20.8(5) . . . . ?
C29 C26 C27 K1 -142.9(3) . . . . ?
C22 C23 C30 C33 -149.3(5) . . . . ?
C24 C23 C30 C33 32.1(7) . . . . ?
C22 C23 C30 C32 -31.9(7) . . . . ?
C24 C23 C30 C32 149.5(5) . . . . ?
C22 C23 C30 C31 88.2(6) . . . . ?
C24 C23 C30 C31 -90.3(6) . . . . ?
Zr1 O2 C34 C39 27.7(5) . . . . ?
K2 O2 C34 C39 -83.0(4) . . . . ?
Zr1 O2 C34 C35 -151.1(4) . . . . ?
K2 O2 C34 C35 98.1(4) . . . . ?
Zr1 O2 C34 K2 110.8(2) . . . . ?
O2 C34 C35 C36 -178.6(4) . . . . ?
C39 C34 C35 C36 2.6(7) . . . . ?
K2 C34 C35 C36 -118.1(4) . . . . ?
O2 C34 C35 C40 6.8(7) . . . . ?
C39 C34 C35 C40 -172.1(4) . . . . ?
K2 C34 C35 C40 67.2(5) . . . . ?
C34 C35 C36 C37 -0.6(7) . . . . ?
C40 C35 C36 C37 174.0(5) . . . . ?
C35 C36 C37 C38 -1.7(7) . . . . ?
C35 C36 C37 C44 176.3(5) . . . . ?
C36 C37 C38 C39 2.2(7) . . . . ?
C44 C37 C38 C39 -175.8(5) . . . . ?
C37 C38 C39 C34 -0.3(7) . . . . ?
C37 C38 C39 C1 -179.6(4) . . . . ?
O2 C34 C39 C38 178.9(4) . . . . ?
C35 C34 C39 C38 -2.2(7) . . . . ?
K2 C34 C39 C38 124.7(4) . . . . ?
O2 C34 C39 C1 -1.7(6) . . . . ?
C35 C34 C39 C1 177.1(4) . . . . ?
K2 C34 C39 C1 -55.9(4) . . . . ?
C11 C1 C39 C38 -85.1(5) . . . . ?
C25 C1 C39 C38 41.9(6) . . . . ?
Zr1 C1 C39 C38 158.8(4) . . . . ?
C11 C1 C39 C34 95.6(5) . . . . ?
C25 C1 C39 C34 -137.4(4) . . . . ?
Zr1 C1 C39 C34 -20.5(4) . . . . ?
C36 C35 C40 C43 9.6(6) . . . . ?
C34 C35 C40 C43 -176.0(4) . . . . ?
C36 C35 C40 C42 129.0(5) . . . . ?
C34 C35 C40 C42 -56.6(6) . . . . ?
C36 C35 C40 C41 -109.6(5) . . . . ?
C34 C35 C40 C41 64.8(6) . . . . ?
C38 C37 C44 C47 -5.5(7) . . . . ?
C36 C37 C44 C47 176.6(5) . . . . ?
C38 C37 C44 C46 113.7(5) . . . . ?
C36 C37 C44 C46 -64.3(6) . . . . ?
C38 C37 C44 C45 -126.4(5) . . . . ?
C36 C37 C44 C45 55.7(6) . . . . ?
C48 O4 C49 C50 177.6(5) . . . . ?
K1 O4 C49 C50 32.4(5) . . . . ?
C48 O4 C49 K1 145.3(5) . . . . ?
O4 C49 C50 O5 -64.5(5) . . . . ?
K1 C49 C50 O5 -41.6(3) . . . . ?
O4 C49 C50 K1 -22.9(4) . . . . ?
C49 C50 O5 C51 -168.0(5) . . . . ?
K1 C50 O5 C51 129.6(5) . . . . ?
C49 C50 O5 K1 62.4(4) . . . . ?
C50 O5 C51 K1 -125.5(5) . . . . ?
C52 O6 C53 C54 169.6(6) . . . . ?
K2 O6 C53 C54 -17.3(6) . . . . ?
O6 C53 C54 O7 54.8(7) . . . . ?
O6 C53 C54 K2 11.8(4) . . . . ?
C53 C54 O7 C55 76.1(7) . . . . ?
K2 C54 O7 C55 138.8(6) . . . . ?
C53 C54 O7 K2 -62.7(6) . . . . ?
C3 C2 C56 C61 147.7(5) . . . . ?
Zr1 C2 C56 C61 -133.3(5) . . . . ?
K1 C2 C56 C61 -58.6(5) . . . . ?
C3 C2 C56 C57 -37.7(6) . . . . ?
Zr1 C2 C56 C57 41.3(5) . . . . ?
K1 C2 C56 C57 116.1(4) . . . . ?
C3 C2 C56 K1 -153.7(4) . . . . ?
Zr1 C2 C56 K1 -74.79(18) . . . . ?
C61 C56 C57 C58 -0.7(7) . . . . ?
C2 C56 C57 C58 -175.7(4) . . . . ?
K1 C56 C57 C58 -100.8(5) . . . . ?
C61 C56 C57 C5 177.0(4) . . . . ?
C2 C56 C57 C5 2.0(6) . . . . ?
K1 C56 C57 C5 76.9(5) . . . . ?
C4 C5 C57 C58 -147.4(5) . . . . ?
Zr1 C5 C57 C58 134.1(4) . . . . ?
C4 C5 C57 C56 35.1(6) . . . . ?
Zr1 C5 C57 C56 -43.4(5) . . . . ?
C56 C57 C58 C59 4.6(7) . . . . ?
C5 C57 C58 C59 -172.9(5) . . . . ?
C57 C58 C59 C60 -3.8(8) . . . . ?
C57 C58 C59 K2 -72.4(5) . . . 3_465 ?
C58 C59 C60 C61 -0.9(9) . . . . ?
K2 C59 C60 C61 80.8(5) 3_465 . . . ?
C58 C59 C60 K2 -81.7(5) . . . 3_465 ?
C57 C56 C61 C60 -4.0(7) . . . . ?
C2 C56 C61 C60 170.4(5) . . . . ?
K1 C56 C61 C60 119.3(5) . . . . ?
C57 C56 C61 K2 67.3(5) . . . 3_465 ?
C2 C56 C61 K2 -118.3(4) . . . 3_465 ?
K1 C56 C61 K2 -169.38(17) . . . 3_465 ?
C57 C56 C61 K1 -123.3(4) . . . . ?
C2 C56 C61 K1 51.1(4) . . . . ?
C59 C60 C61 C56 4.8(8) . . . . ?
K2 C60 C61 C56 86.2(5) 3_465 . . . ?
C59 C60 C61 K2 -81.4(5) . . . 3_465 ?
C59 C60 C61 K1 95.5(6) . . . . ?
K2 C60 C61 K1 176.9(3) 3_465 . . . ?

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-4

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1478664'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-06-10 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         'C61 H102 K N O6 Si2 Zr, (C5 H12)'
_chemical_formula_sum            'C66 H114 K N O6 Si2 Zr'
_chemical_formula_weight         1204.08

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'
N N 0.0061 0.0033 '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'
Zr Zr -2.9673 0.5597 '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                   18.5178(9)
_cell_length_b                   17.2279(7)
_cell_length_c                   22.3406(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.825(3)
_cell_angle_gamma                90
_cell_volume                     7118.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13623
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.291
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9105
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotationg Anode'
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'

_diffrn_measurement_method       dtproprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            72124
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.002
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16217
_reflns_number_gt                11667
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrystalClear (Rigaku Inc., 2009)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16217
_refine_ls_number_parameters     805
_refine_ls_number_restraints     612
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.2727
_refine_ls_wR_factor_gt          0.2271
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.50220(2) 0.22923(2) 0.18633(2) 0.03957(14) Uani 1 1 d . . . . .
O1 O 0.52800(12) 0.32056(13) 0.24455(10) 0.0444(5) Uani 1 1 d . . . . .
O2 O 0.43447(11) 0.13484(12) 0.18717(9) 0.0422(5) Uani 1 1 d . . . . .
O3 O 0.61143(11) 0.19755(14) 0.18871(10) 0.0467(5) Uani 1 1 d . . . . .
C1 C 0.52280(15) 0.17128(17) 0.27947(13) 0.0376(6) Uani 1 1 d . . . . .
N1 N 0.51300(16) 0.24010(16) 0.08997(12) 0.0466(6) Uani 1 1 d . . . . .
C2 C 0.49464(15) 0.30983(19) 0.29752(14) 0.0414(7) Uani 1 1 d . . . . .
C3 C 0.48698(16) 0.23228(17) 0.31723(13) 0.0384(7) Uani 1 1 d . . . . .
C4 C 0.44714(17) 0.21836(19) 0.36673(14) 0.0416(7) Uani 1 1 d . . . . .
H4 H 0.4409 0.1662 0.3793 0.050 Uiso 1 1 calc R U . . .
C5 C 0.41592(17) 0.27698(19) 0.39874(14) 0.0433(7) Uani 1 1 d . . . . .
C6 C 0.42777(17) 0.3539(2) 0.38007(15) 0.0472(7) Uani 1 1 d . . . . .
H6 H 0.4092 0.3950 0.4031 0.057 Uiso 1 1 calc R U . . .
C7 C 0.46517(17) 0.37265(19) 0.32966(15) 0.0447(7) Uani 1 1 d . . . . .
C8 C 0.4719(2) 0.4569(2) 0.30777(17) 0.0542(8) Uani 1 1 d . . . . .
C9 C 0.4258(2) 0.4681(2) 0.25045(18) 0.0612(9) Uani 1 1 d . . . . .
H9A H 0.4441 0.4350 0.2189 0.092 Uiso 1 1 calc R U . . .
H9B H 0.4280 0.5226 0.2380 0.092 Uiso 1 1 calc R U . . .
H9C H 0.3756 0.4540 0.2574 0.092 Uiso 1 1 calc R U . . .
C10 C 0.5512(2) 0.4780(2) 0.2980(2) 0.0673(11) Uani 1 1 d . . . . .
H10A H 0.5690 0.4464 0.2653 0.101 Uiso 1 1 calc R U . . .
H10B H 0.5806 0.4679 0.3348 0.101 Uiso 1 1 calc R U . . .
H10C H 0.5545 0.5331 0.2876 0.101 Uiso 1 1 calc R U . . .
C11 C 0.4454(3) 0.5158(2) 0.35451(19) 0.0681(11) Uani 1 1 d . . . . .
H11A H 0.4528 0.5688 0.3400 0.102 Uiso 1 1 calc R U . . .
H11B H 0.4729 0.5084 0.3927 0.102 Uiso 1 1 calc R U . . .
H11C H 0.3939 0.5074 0.3603 0.102 Uiso 1 1 calc R U . . .
C12 C 0.3721(2) 0.2638(2) 0.45485(16) 0.0516(8) Uani 1 1 d D . . . .
C13 C 0.4113(2) 0.2984(2) 0.50971(16) 0.0601(9) Uani 1 1 d D . . . .
H13A H 0.4134 0.3550 0.5055 0.090 Uiso 1 1 calc R U . . .
H13B H 0.4605 0.2774 0.5136 0.090 Uiso 1 1 calc R U . . .
H13C H 0.3853 0.2852 0.5455 0.090 Uiso 1 1 calc R U . . .
C14 C 0.2978(2) 0.3003(3) 0.4451(2) 0.0734(12) Uani 1 1 d D . . . .
H14A H 0.2690 0.2896 0.4798 0.110 Uiso 1 1 calc R U . . .
H14B H 0.2736 0.2783 0.4090 0.110 Uiso 1 1 calc R U . . .
H14C H 0.3030 0.3565 0.4402 0.110 Uiso 1 1 calc R U . . .
C15 C 0.3620(2) 0.1776(2) 0.46740(18) 0.0633(10) Uani 1 1 d D . . . .
H15A H 0.3303 0.1712 0.5009 0.095 Uiso 1 1 calc R U . . .
H15B H 0.4091 0.1538 0.4777 0.095 Uiso 1 1 calc R U . . .
H15C H 0.3401 0.1522 0.4317 0.095 Uiso 1 1 calc R U . . .
C16 C 0.43596(16) 0.08104(19) 0.23186(13) 0.0412(6) Uani 1 1 d . . . . .
C17 C 0.48450(16) 0.09404(19) 0.28096(13) 0.0405(6) Uani 1 1 d . . . . .
C18 C 0.49383(17) 0.03717(19) 0.32496(14) 0.0446(7) Uani 1 1 d . . . . .
H18 H 0.5281 0.0457 0.3574 0.054 Uiso 1 1 calc R U . . .
C19 C 0.45521(17) -0.0308(2) 0.32305(15) 0.0469(7) Uani 1 1 d . . . . .
C20 C 0.40320(18) -0.0400(2) 0.27654(15) 0.0489(7) Uani 1 1 d . . . . .
H20 H 0.3742 -0.0855 0.2762 0.059 Uiso 1 1 calc R U . . .
C21 C 0.39119(16) 0.01376(19) 0.23031(14) 0.0444(7) Uani 1 1 d . . . . .
C22 C 0.33296(18) -0.0009(2) 0.17982(15) 0.0504(8) Uani 1 1 d . . . . .
C23 C 0.3712(2) -0.0208(2) 0.12277(17) 0.0633(10) Uani 1 1 d . . . . .
H23A H 0.4014 0.0231 0.1116 0.095 Uiso 1 1 calc R U . . .
H23B H 0.3351 -0.0315 0.0903 0.095 Uiso 1 1 calc R U . . .
H23C H 0.4017 -0.0667 0.1298 0.095 Uiso 1 1 calc R U . . .
C24 C 0.2848(2) 0.0693(2) 0.16953(18) 0.0584(9) Uani 1 1 d . . . . .
H24A H 0.2581 0.0793 0.2055 0.088 Uiso 1 1 calc R U . . .
H24B H 0.2505 0.0594 0.1355 0.088 Uiso 1 1 calc R U . . .
H24C H 0.3145 0.1146 0.1609 0.088 Uiso 1 1 calc R U . . .
C25 C 0.2836(2) -0.0686(2) 0.19454(18) 0.0624(10) Uani 1 1 d . . . . .
H25A H 0.3121 -0.1165 0.1981 0.094 Uiso 1 1 calc R U . . .
H25B H 0.2459 -0.0745 0.1625 0.094 Uiso 1 1 calc R U . . .
H25C H 0.2610 -0.0584 0.2325 0.094 Uiso 1 1 calc R U . . .
C26 C 0.4695(4) -0.0913(5) 0.3743(4) 0.0578(11) Uani 0.767(10) 1 d D U P A 1
C27 C 0.5463(4) -0.1220(4) 0.3696(3) 0.0665(16) Uani 0.767(10) 1 d D U P A 1
H27A H 0.5588 -0.1551 0.4042 0.100 Uiso 0.767(10) 1 calc R U P A 1
H27B H 0.5801 -0.0783 0.3688 0.100 Uiso 0.767(10) 1 calc R U P A 1
H27C H 0.5492 -0.1523 0.3327 0.100 Uiso 0.767(10) 1 calc R U P A 1
C28 C 0.4607(4) -0.0551(4) 0.4353(3) 0.0707(16) Uani 0.767(10) 1 d D U P A 1
H28A H 0.4108 -0.0373 0.4383 0.106 Uiso 0.767(10) 1 calc R U P A 1
H28B H 0.4937 -0.0108 0.4405 0.106 Uiso 0.767(10) 1 calc R U P A 1
H28C H 0.4721 -0.0937 0.4666 0.106 Uiso 0.767(10) 1 calc R U P A 1
C29 C 0.4178(4) -0.1589(4) 0.3697(4) 0.0788(18) Uani 0.767(10) 1 d D U P A 1
H29A H 0.4248 -0.1918 0.4054 0.118 Uiso 0.767(10) 1 calc R U P A 1
H29B H 0.4271 -0.1894 0.3339 0.118 Uiso 0.767(10) 1 calc R U P A 1
H29C H 0.3680 -0.1396 0.3670 0.118 Uiso 0.767(10) 1 calc R U P A 1
C526 C 0.4677(12) -0.0956(16) 0.3702(13) 0.065(2) Uani 0.233(10) 1 d D U P A 2
C527 C 0.5472(11) -0.1019(15) 0.3895(11) 0.066(3) Uani 0.233(10) 1 d D U P A 2
H52A H 0.5599 -0.0607 0.4185 0.099 Uiso 0.233(10) 1 calc R U P A 2
H52B H 0.5765 -0.0964 0.3544 0.099 Uiso 0.233(10) 1 calc R U P A 2
H52C H 0.5566 -0.1526 0.4082 0.099 Uiso 0.233(10) 1 calc R U P A 2
C528 C 0.4210(12) -0.0779(13) 0.4218(9) 0.075(3) Uani 0.233(10) 1 d D U P A 2
H52D H 0.3706 -0.0904 0.4104 0.112 Uiso 0.233(10) 1 calc R U P A 2
H52E H 0.4250 -0.0226 0.4318 0.112 Uiso 0.233(10) 1 calc R U P A 2
H52F H 0.4371 -0.1091 0.4566 0.112 Uiso 0.233(10) 1 calc R U P A 2
C529 C 0.4461(12) -0.1758(11) 0.3463(9) 0.065(3) Uani 0.233(10) 1 d D U P A 2
H52G H 0.4516 -0.2140 0.3787 0.097 Uiso 0.233(10) 1 calc R U P A 2
H52H H 0.4773 -0.1902 0.3139 0.097 Uiso 0.233(10) 1 calc R U P A 2
H52I H 0.3956 -0.1747 0.3310 0.097 Uiso 0.233(10) 1 calc R U P A 2
C30 C 0.64591(17) 0.17848(19) 0.24154(14) 0.0440(7) Uani 1 1 d . . . . .
C31 C 0.60394(17) 0.16655(19) 0.29139(14) 0.0427(7) Uani 1 1 d . . . . .
C32 C 0.63786(17) 0.15034(19) 0.34695(14) 0.0455(7) Uani 1 1 d . . . . .
H32 H 0.6091 0.1434 0.3806 0.055 Uiso 1 1 calc R U . . .
C33 C 0.71232(18) 0.14400(19) 0.35470(16) 0.0488(8) Uani 1 1 d . . . . .
C34 C 0.75272(17) 0.1572(2) 0.30476(16) 0.0501(8) Uani 1 1 d . . . . .
H34 H 0.8039 0.1540 0.3096 0.060 Uiso 1 1 calc R U . . .
C35 C 0.72249(18) 0.1749(2) 0.24827(16) 0.0492(7) Uani 1 1 d . . . . .
C36 C 0.76934(19) 0.1926(2) 0.19371(17) 0.0565(9) Uani 1 1 d . . . . .
C37 C 0.7571(2) 0.2765(2) 0.1740(2) 0.0661(11) Uani 1 1 d . . . . .
H37A H 0.7713 0.3114 0.2072 0.099 Uiso 1 1 calc R U . . .
H37B H 0.7058 0.2843 0.1626 0.099 Uiso 1 1 calc R U . . .
H37C H 0.7862 0.2878 0.1396 0.099 Uiso 1 1 calc R U . . .
C38 C 0.7497(2) 0.1374(3) 0.14146(19) 0.0756(12) Uani 1 1 d . . . . .
H38A H 0.6986 0.1442 0.1289 0.113 Uiso 1 1 calc R U . . .
H38B H 0.7580 0.0836 0.1544 0.113 Uiso 1 1 calc R U . . .
H38C H 0.7798 0.1491 0.1078 0.113 Uiso 1 1 calc R U . . .
C39 C 0.8509(2) 0.1826(3) 0.2106(2) 0.0745(12) Uani 1 1 d . . . . .
H39A H 0.8786 0.1873 0.1744 0.112 Uiso 1 1 calc R U . . .
H39B H 0.8593 0.1312 0.2285 0.112 Uiso 1 1 calc R U . . .
H39C H 0.8665 0.2228 0.2394 0.112 Uiso 1 1 calc R U . . .
C40 C 0.75095(19) 0.1225(2) 0.41481(17) 0.0554(8) Uani 1 1 d . . . . .
C41 C 0.6965(3) 0.1015(3) 0.46329(19) 0.0806(13) Uani 1 1 d . . . . .
H41A H 0.7232 0.0880 0.5008 0.121 Uiso 1 1 calc R U . . .
H41B H 0.6670 0.0572 0.4496 0.121 Uiso 1 1 calc R U . . .
H41C H 0.6651 0.1462 0.4700 0.121 Uiso 1 1 calc R U . . .
C42 C 0.7993(3) 0.0516(3) 0.4079(2) 0.0936(17) Uani 1 1 d . . . . .
H42A H 0.8359 0.0631 0.3789 0.140 Uiso 1 1 calc R U . . .
H42B H 0.7699 0.0074 0.3936 0.140 Uiso 1 1 calc R U . . .
H42C H 0.8233 0.0387 0.4467 0.140 Uiso 1 1 calc R U . . .
C43 C 0.7957(2) 0.1897(3) 0.4403(2) 0.0759(12) Uani 1 1 d . . . . .
H43A H 0.8318 0.2046 0.4118 0.114 Uiso 1 1 calc R U . . .
H43B H 0.8201 0.1739 0.4783 0.114 Uiso 1 1 calc R U . . .
H43C H 0.7639 0.2340 0.4473 0.114 Uiso 1 1 calc R U . . .
Si1 Si 0.49821(7) 0.16194(6) 0.04292(4) 0.0581(3) Uani 1 1 d . . . . .
C44 C 0.5405(2) 0.0726(2) 0.0755(2) 0.0674(10) Uani 1 1 d . . . . .
H44A H 0.5932 0.0765 0.0743 0.101 Uiso 1 1 calc R U . . .
H44B H 0.5236 0.0273 0.0523 0.101 Uiso 1 1 calc R U . . .
H44C H 0.5271 0.0669 0.1172 0.101 Uiso 1 1 calc R U . . .
C45 C 0.3995(3) 0.1459(3) 0.0273(2) 0.0739(12) Uani 1 1 d . . . . .
H45A H 0.3751 0.1438 0.0652 0.111 Uiso 1 1 calc R U . . .
H45B H 0.3920 0.0968 0.0058 0.111 Uiso 1 1 calc R U . . .
H45C H 0.3795 0.1886 0.0028 0.111 Uiso 1 1 calc R U . . .
C46 C 0.5372(5) 0.1719(4) -0.0338(3) 0.125(3) Uani 1 1 d . . . . .
H46A H 0.5246 0.2229 -0.0506 0.188 Uiso 1 1 calc R U . . .
H46B H 0.5173 0.1311 -0.0603 0.188 Uiso 1 1 calc R U . . .
H46C H 0.5900 0.1668 -0.0299 0.188 Uiso 1 1 calc R U . . .
Si2 Si 0.55097(6) 0.32409(6) 0.06308(4) 0.0513(2) Uani 1 1 d . . . . .
C47 C 0.6431(2) 0.3102(3) 0.03285(19) 0.0734(12) Uani 1 1 d . . . . .
H47A H 0.6703 0.2721 0.0575 0.110 Uiso 1 1 calc R U . . .
H47B H 0.6691 0.3598 0.0339 0.110 Uiso 1 1 calc R U . . .
H47C H 0.6380 0.2916 -0.0086 0.110 Uiso 1 1 calc R U . . .
C48 C 0.4936(2) 0.3736(3) 0.0033(2) 0.0725(11) Uani 1 1 d . . . . .
H48A H 0.4780 0.3358 -0.0274 0.109 Uiso 1 1 calc R U . . .
H48B H 0.5216 0.4148 -0.0150 0.109 Uiso 1 1 calc R U . . .
H48C H 0.4511 0.3963 0.0211 0.109 Uiso 1 1 calc R U . . .
C49 C 0.5621(3) 0.3985(3) 0.12455(19) 0.0729(12) Uani 1 1 d . . . . .
H49A H 0.5169 0.4031 0.1452 0.109 Uiso 1 1 calc R U . . .
H49B H 0.5742 0.4488 0.1072 0.109 Uiso 1 1 calc R U . . .
H49C H 0.6010 0.3824 0.1532 0.109 Uiso 1 1 calc R U . . .
O4 O 0.39043(13) 0.29130(14) 0.17768(10) 0.0493(5) Uani 1 1 d D U . . .
C50 C 0.3568(2) 0.3259(2) 0.12383(18) 0.0611(9) Uani 1 1 d D U . . .
H50A H 0.3835 0.3121 0.0880 0.073 Uiso 1 1 calc R U . . .
H50B H 0.3546 0.3831 0.1273 0.073 Uiso 1 1 calc R U . . .
C51 C 0.2816(2) 0.2908(3) 0.1206(2) 0.0809(12) Uani 1 1 d D U . . .
H51A H 0.2471 0.3240 0.0970 0.097 Uiso 1 1 calc R U . . .
H51B H 0.2817 0.2383 0.1026 0.097 Uiso 1 1 calc R U . . .
C52 C 0.2631(2) 0.2876(3) 0.18593(17) 0.0616(9) Uani 1 1 d D U . . .
H552 H 0.2290 0.2446 0.1928 0.074 Uiso 1 1 calc R U . . .
H553 H 0.2409 0.3369 0.1983 0.074 Uiso 1 1 calc R U . . .
C53 C 0.33432(19) 0.2742(2) 0.22058(16) 0.0519(8) Uani 1 1 d D U . . .
H53A H 0.3391 0.3092 0.2557 0.062 Uiso 1 1 calc R U . . .
H53B H 0.3382 0.2198 0.2347 0.062 Uiso 1 1 calc R U . . .
K1 K 0.66310(4) 0.32872(5) 0.30774(4) 0.0643(3) Uani 1 1 d . . . . .
O5 O 0.6650(7) 0.3596(6) 0.4250(5) 0.075(2) Uani 0.547(8) 1 d D U P B 1
C54 C 0.6109(12) 0.3326(11) 0.4621(8) 0.084(2) Uani 0.547(8) 1 d D U P B 1
H54A H 0.6297 0.2897 0.4879 0.101 Uiso 0.547(8) 1 calc R U P B 1
H54B H 0.5686 0.3135 0.4376 0.101 Uiso 0.547(8) 1 calc R U P B 1
C55 C 0.5898(6) 0.4003(6) 0.4996(5) 0.098(2) Uani 0.547(8) 1 d D U P B 1
H55A H 0.5431 0.4224 0.4842 0.118 Uiso 0.547(8) 1 calc R U P B 1
H55B H 0.5849 0.3841 0.5418 0.118 Uiso 0.547(8) 1 calc R U P B 1
C56 C 0.6477(6) 0.4571(6) 0.4954(5) 0.089(2) Uani 0.547(8) 1 d D U P B 1
H56A H 0.6693 0.4694 0.5357 0.107 Uiso 0.547(8) 1 calc R U P B 1
H56B H 0.6289 0.5057 0.4768 0.107 Uiso 0.547(8) 1 calc R U P B 1
C57 C 0.7032(5) 0.4204(6) 0.4571(5) 0.075(2) Uani 0.547(8) 1 d D U P B 1
H57A H 0.7223 0.4589 0.4290 0.090 Uiso 0.547(8) 1 calc R U P B 1
H57B H 0.7439 0.3990 0.4823 0.090 Uiso 0.547(8) 1 calc R U P B 1
O505 O 0.6564(9) 0.3790(7) 0.4184(6) 0.074(2) Uani 0.453(8) 1 d D U P B 2
C554 C 0.6125(15) 0.3386(14) 0.4576(8) 0.083(2) Uani 0.453(8) 1 d D U P B 2
H55C H 0.6190 0.2818 0.4533 0.099 Uiso 0.453(8) 1 calc R U P B 2
H55D H 0.5609 0.3514 0.4492 0.099 Uiso 0.453(8) 1 calc R U P B 2
C555 C 0.6373(8) 0.3649(7) 0.5199(5) 0.088(2) Uani 0.453(8) 1 d D U P B 2
H55E H 0.5953 0.3759 0.5443 0.106 Uiso 0.453(8) 1 calc R U P B 2
H55F H 0.6676 0.3246 0.5404 0.106 Uiso 0.453(8) 1 calc R U P B 2
C556 C 0.6795(9) 0.4359(8) 0.5111(5) 0.094(2) Uani 0.453(8) 1 d D U P B 2
H55G H 0.7286 0.4302 0.5302 0.113 Uiso 0.453(8) 1 calc R U P B 2
H55H H 0.6557 0.4808 0.5295 0.113 Uiso 0.453(8) 1 calc R U P B 2
C557 C 0.6840(9) 0.4482(8) 0.4468(5) 0.086(2) Uani 0.453(8) 1 d D U P B 2
H55I H 0.6547 0.4937 0.4337 0.104 Uiso 0.453(8) 1 calc R U P B 2
H55J H 0.7348 0.4571 0.4366 0.104 Uiso 0.453(8) 1 calc R U P B 2
O6 O 0.7860(8) 0.4209(12) 0.3082(9) 0.078(2) Uani 0.340(7) 1 d D U P B 1
C58 C 0.8282(8) 0.4016(11) 0.3621(7) 0.084(2) Uani 0.340(7) 1 d D U P B 1
H58A H 0.8060 0.3575 0.3828 0.101 Uiso 0.340(7) 1 calc R U P B 1
H58B H 0.8305 0.4466 0.3897 0.101 Uiso 0.340(7) 1 calc R U P B 1
C59 C 0.9020(8) 0.3806(10) 0.3444(7) 0.089(3) Uani 0.340(7) 1 d D U P B 1
H59A H 0.9393 0.4002 0.3739 0.107 Uiso 0.340(7) 1 calc R U P B 1
H59B H 0.9073 0.3236 0.3405 0.107 Uiso 0.340(7) 1 calc R U P B 1
C60 C 0.9069(9) 0.4200(13) 0.2852(7) 0.086(2) Uani 0.340(7) 1 d D U P B 1
H60A H 0.9161 0.3813 0.2537 0.103 Uiso 0.340(7) 1 calc R U P B 1
H60B H 0.9473 0.4577 0.2870 0.103 Uiso 0.340(7) 1 calc R U P B 1
C61 C 0.8379(8) 0.4605(10) 0.2710(8) 0.081(2) Uani 0.340(7) 1 d D U P B 1
H61A H 0.8235 0.4556 0.2279 0.097 Uiso 0.340(7) 1 calc R U P B 1
H61B H 0.8417 0.5163 0.2815 0.097 Uiso 0.340(7) 1 calc R U P B 1
O506 O 0.7830(4) 0.4033(5) 0.3050(4) 0.0771(18) Uani 0.660(7) 1 d D U P B 2
C558 C 0.8463(4) 0.3749(5) 0.3386(4) 0.0865(18) Uani 0.660(7) 1 d D U P B 2
H55K H 0.8486 0.3175 0.3368 0.104 Uiso 0.660(7) 1 calc R U P B 2
H55L H 0.8453 0.3909 0.3811 0.104 Uiso 0.660(7) 1 calc R U P B 2
C559 C 0.9099(5) 0.4101(6) 0.3099(5) 0.0895(18) Uani 0.660(7) 1 d D U P B 2
H55M H 0.9492 0.4223 0.3401 0.107 Uiso 0.660(7) 1 calc R U P B 2
H55N H 0.9288 0.3751 0.2792 0.107 Uiso 0.660(7) 1 calc R U P B 2
C560 C 0.8794(4) 0.4805(4) 0.2828(4) 0.0794(18) Uani 0.660(7) 1 d D U P B 2
H56C H 0.9075 0.4968 0.2484 0.095 Uiso 0.660(7) 1 calc R U P B 2
H56D H 0.8798 0.5232 0.3125 0.095 Uiso 0.660(7) 1 calc R U P B 2
C561 C 0.8017(5) 0.4601(5) 0.2619(4) 0.0857(19) Uani 0.660(7) 1 d D U P B 2
H56E H 0.7696 0.5060 0.2631 0.103 Uiso 0.660(7) 1 calc R U P B 2
H56F H 0.7995 0.4384 0.2209 0.103 Uiso 0.660(7) 1 calc R U P B 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
Zr1 O2 2.054(2) . ?
Zr1 O1 2.082(2) . ?
Zr1 O3 2.093(2) . ?
Zr1 N1 2.180(3) . ?
Zr1 C1 2.323(3) . ?
Zr1 O4 2.329(2) . ?
Zr1 C2 2.855(3) . ?
Zr1 K1 4.2868(9) . ?
O1 C2 1.374(4) . ?
O1 K1 2.815(2) . ?
O2 C16 1.362(4) . ?
O3 C30 1.354(4) . ?
C1 C17 1.509(4) . ?
C1 C31 1.515(4) . ?
C1 C3 1.520(4) . ?
N1 Si1 1.722(3) . ?
N1 Si2 1.729(3) . ?
C2 C3 1.416(5) . ?
C2 C7 1.422(4) . ?
C2 K1 3.134(3) . ?
C3 C4 1.380(4) . ?
C4 C5 1.381(5) . ?
C5 C6 1.409(5) . ?
C5 C12 1.543(5) . ?
C6 C7 1.389(4) . ?
C7 C8 1.538(5) . ?
C8 C9 1.515(6) . ?
C8 C10 1.540(5) . ?
C8 C11 1.553(5) . ?
C12 C13 1.516(5) . ?
C12 C14 1.517(5) . ?
C12 C15 1.525(5) . ?
C16 C17 1.401(4) . ?
C16 C21 1.424(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.372(5) . ?
C19 C20 1.391(5) . ?
C19 C26 1.561(10) . ?
C19 C526 1.54(3) . ?
C20 C21 1.397(5) . ?
C21 C22 1.542(4) . ?
C22 C24 1.514(5) . ?
C22 C23 1.527(5) . ?
C22 C25 1.528(5) . ?
C26 C29 1.508(8) . ?
C26 C27 1.525(7) . ?
C26 C28 1.516(8) . ?
C526 C529 1.528(16) . ?
C526 C528 1.505(16) . ?
C526 C527 1.518(16) . ?
C30 C31 1.404(4) . ?
C30 C35 1.420(4) . ?
C30 K1 2.990(3) . ?
C31 C32 1.391(4) . ?
C31 K1 3.017(3) . ?
C32 C33 1.386(5) . ?
C33 C34 1.392(5) . ?
C33 C40 1.535(5) . ?
C33 K1 3.459(3) . ?
C34 C35 1.389(5) . ?
C34 K1 3.391(4) . ?
C35 C36 1.561(5) . ?
C35 K1 3.185(3) . ?
C36 C37 1.525(6) . ?
C36 C39 1.549(5) . ?
C36 C38 1.535(6) . ?
C40 C43 1.518(6) . ?
C40 C42 1.528(6) . ?
C40 C41 1.558(6) . ?
Si1 C44 1.860(4) . ?
Si1 C45 1.864(5) . ?
Si1 C46 1.899(5) . ?
Si2 C48 1.871(4) . ?
Si2 C49 1.883(4) . ?
Si2 C47 1.881(4) . ?
O4 C50 1.455(4) . ?
O4 C53 1.478(4) . ?
C50 C51 1.517(6) . ?
C51 C52 1.517(6) . ?
C52 C53 1.513(5) . ?
K1 O506 2.568(7) . ?
K1 O505 2.628(12) . ?
K1 O5 2.671(11) . ?
K1 O6 2.774(16) . ?
K1 C58 3.470(16) . ?
O5 C54 1.411(11) . ?
O5 C57 1.436(10) . ?
C54 C55 1.498(14) . ?
C55 C56 1.459(11) . ?
C56 C57 1.508(10) . ?
O505 C554 1.408(11) . ?
O505 C557 1.433(11) . ?
C554 C555 1.514(15) . ?
C555 C556 1.469(12) . ?
C556 C557 1.458(12) . ?
O6 C58 1.442(13) . ?
O6 C61 1.471(13) . ?
C58 C59 1.485(14) . ?
C59 C60 1.495(13) . ?
C60 C61 1.477(14) . ?
O506 C558 1.446(9) . ?
O506 C561 1.428(9) . ?
C558 C559 1.496(10) . ?
C559 C560 1.458(10) . ?
C560 C561 1.531(10) . ?

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 Zr1 O1 135.55(8) . . ?
O2 Zr1 O3 112.52(9) . . ?
O1 Zr1 O3 89.40(9) . . ?
O2 Zr1 N1 99.37(10) . . ?
O1 Zr1 N1 121.51(10) . . ?
O3 Zr1 N1 84.95(10) . . ?
O2 Zr1 C1 74.03(9) . . ?
O1 Zr1 C1 75.08(9) . . ?
O3 Zr1 C1 75.48(9) . . ?
N1 Zr1 C1 154.52(10) . . ?
O2 Zr1 O4 79.85(8) . . ?
O1 Zr1 O4 83.13(9) . . ?
O3 Zr1 O4 167.27(9) . . ?
N1 Zr1 O4 90.17(9) . . ?
C1 Zr1 O4 112.19(9) . . ?
O2 Zr1 C2 108.71(9) . . ?
O1 Zr1 C2 26.94(8) . . ?
O3 Zr1 C2 101.15(9) . . ?
N1 Zr1 C2 145.92(10) . . ?
C1 Zr1 C2 56.12(10) . . ?
O4 Zr1 C2 76.55(8) . . ?
O2 Zr1 K1 135.75(6) . . ?
O1 Zr1 K1 34.06(6) . . ?
O3 Zr1 K1 56.46(6) . . ?
N1 Zr1 K1 119.72(8) . . ?
C1 Zr1 K1 61.75(7) . . ?
O4 Zr1 K1 117.13(6) . . ?
C2 Zr1 K1 46.95(6) . . ?
C2 O1 Zr1 109.71(18) . . ?
C2 O1 K1 90.06(16) . . ?
Zr1 O1 K1 121.46(9) . . ?
C16 O2 Zr1 123.73(18) . . ?
C30 O3 Zr1 119.92(18) . . ?
C17 C1 C31 114.3(2) . . ?
C17 C1 C3 112.3(2) . . ?
C31 C1 C3 113.3(2) . . ?
C17 C1 Zr1 110.01(18) . . ?
C31 C1 Zr1 107.36(19) . . ?
C3 C1 Zr1 98.23(18) . . ?
Si1 N1 Si2 119.83(16) . . ?
Si1 N1 Zr1 121.08(15) . . ?
Si2 N1 Zr1 118.27(15) . . ?
O1 C2 C3 116.8(3) . . ?
O1 C2 C7 122.2(3) . . ?
C3 C2 C7 120.9(3) . . ?
O1 C2 Zr1 43.35(13) . . ?
C3 C2 Zr1 79.73(18) . . ?
C7 C2 Zr1 147.7(2) . . ?
O1 C2 K1 63.94(14) . . ?
C3 C2 K1 100.95(19) . . ?
C7 C2 K1 106.83(19) . . ?
Zr1 C2 K1 91.30(8) . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 C1 126.1(3) . . ?
C2 C3 C1 115.2(3) . . ?
C5 C4 C3 122.8(3) . . ?
C4 C5 C6 117.3(3) . . ?
C4 C5 C12 124.3(3) . . ?
C6 C5 C12 118.3(3) . . ?
C7 C6 C5 123.4(3) . . ?
C6 C7 C2 116.8(3) . . ?
C6 C7 C8 121.9(3) . . ?
C2 C7 C8 121.2(3) . . ?
C9 C8 C10 110.5(3) . . ?
C9 C8 C7 109.8(3) . . ?
C10 C8 C7 111.1(3) . . ?
C9 C8 C11 107.6(3) . . ?
C10 C8 C11 106.0(3) . . ?
C7 C8 C11 111.7(3) . . ?
C13 C12 C14 110.4(3) . . ?
C13 C12 C15 107.0(3) . . ?
C14 C12 C15 108.1(3) . . ?
C13 C12 C5 110.4(3) . . ?
C14 C12 C5 109.4(3) . . ?
C15 C12 C5 111.5(3) . . ?
O2 C16 C17 117.0(3) . . ?
O2 C16 C21 123.1(3) . . ?
C17 C16 C21 119.9(3) . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 C1 126.4(3) . . ?
C16 C17 C1 114.1(3) . . ?
C19 C18 C17 122.2(3) . . ?
C20 C19 C18 117.5(3) . . ?
C20 C19 C26 123.9(4) . . ?
C18 C19 C26 118.6(4) . . ?
C20 C19 C526 120.2(9) . . ?
C18 C19 C526 122.4(9) . . ?
C19 C20 C21 123.8(3) . . ?
C20 C21 C16 116.8(3) . . ?
C20 C21 C22 120.8(3) . . ?
C16 C21 C22 122.4(3) . . ?
C24 C22 C23 110.3(3) . . ?
C24 C22 C21 111.4(3) . . ?
C23 C22 C21 108.1(3) . . ?
C24 C22 C25 106.7(3) . . ?
C23 C22 C25 108.4(3) . . ?
C21 C22 C25 111.8(3) . . ?
C29 C26 C27 108.6(6) . . ?
C29 C26 C28 106.4(6) . . ?
C27 C26 C28 110.3(6) . . ?
C29 C26 C19 112.5(6) . . ?
C27 C26 C19 107.8(6) . . ?
C28 C26 C19 111.3(6) . . ?
C529 C526 C528 107.5(18) . . ?
C529 C526 C527 105.5(17) . . ?
C528 C526 C527 113(2) . . ?
C529 C526 C19 112.8(18) . . ?
C528 C526 C19 107.6(17) . . ?
C527 C526 C19 110.9(18) . . ?
O3 C30 C31 118.1(3) . . ?
O3 C30 C35 121.9(3) . . ?
C31 C30 C35 119.9(3) . . ?
O3 C30 K1 104.79(19) . . ?
C31 C30 K1 77.53(18) . . ?
C35 C30 K1 84.5(2) . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 C1 124.6(3) . . ?
C30 C31 C1 115.8(3) . . ?
C32 C31 K1 86.1(2) . . ?
C30 C31 K1 75.44(18) . . ?
C1 C31 K1 108.82(19) . . ?
C31 C32 C33 122.0(3) . . ?
C34 C33 C32 117.2(3) . . ?
C34 C33 C40 119.7(3) . . ?
C32 C33 C40 123.1(3) . . ?
C34 C33 K1 75.6(2) . . ?
C32 C33 K1 69.14(19) . . ?
C40 C33 K1 126.3(2) . . ?
C35 C34 C33 123.7(3) . . ?
C35 C34 K1 69.59(19) . . ?
C33 C34 K1 81.0(2) . . ?
C34 C35 C30 117.5(3) . . ?
C34 C35 C36 122.5(3) . . ?
C30 C35 C36 120.0(3) . . ?
C34 C35 K1 86.3(2) . . ?
C30 C35 K1 69.15(18) . . ?
C36 C35 K1 112.3(2) . . ?
C37 C36 C39 107.8(3) . . ?
C37 C36 C38 110.0(4) . . ?
C39 C36 C38 107.9(3) . . ?
C37 C36 C35 109.3(3) . . ?
C39 C36 C35 111.2(3) . . ?
C38 C36 C35 110.6(3) . . ?
C43 C40 C33 111.5(3) . . ?
C43 C40 C42 109.7(4) . . ?
C33 C40 C42 110.8(3) . . ?
C43 C40 C41 106.0(4) . . ?
C33 C40 C41 112.0(3) . . ?
C42 C40 C41 106.7(4) . . ?
N1 Si1 C44 110.91(17) . . ?
N1 Si1 C45 110.80(18) . . ?
C44 Si1 C45 109.9(2) . . ?
N1 Si1 C46 115.1(2) . . ?
C44 Si1 C46 104.8(3) . . ?
C45 Si1 C46 105.0(3) . . ?
N1 Si2 C48 113.78(18) . . ?
N1 Si2 C49 110.39(16) . . ?
C48 Si2 C49 104.3(2) . . ?
N1 Si2 C47 114.21(19) . . ?
C48 Si2 C47 107.2(2) . . ?
C49 Si2 C47 106.2(2) . . ?
C50 O4 C53 109.4(3) . . ?
C50 O4 Zr1 126.8(2) . . ?
C53 O4 Zr1 120.32(19) . . ?
O4 C50 C51 103.4(3) . . ?
C52 C51 C50 102.6(4) . . ?
C51 C52 C53 105.4(3) . . ?
O4 C53 C52 105.1(3) . . ?
O506 K1 O505 86.5(4) . . ?
O5 K1 O6 84.9(5) . . ?
O506 K1 O1 139.56(19) . . ?
O505 K1 O1 113.9(4) . . ?
O5 K1 O1 118.0(3) . . ?
O6 K1 O1 137.6(3) . . ?
O506 K1 C30 119.5(3) . . ?
O505 K1 C30 137.9(3) . . ?
O5 K1 C30 130.8(3) . . ?
O6 K1 C30 124.4(5) . . ?
O1 K1 C30 68.80(8) . . ?
O506 K1 C31 140.3(2) . . ?
O505 K1 C31 112.7(3) . . ?
O5 K1 C31 106.9(3) . . ?
O6 K1 C31 145.4(4) . . ?
O1 K1 C31 65.45(8) . . ?
C30 K1 C31 27.04(8) . . ?
O506 K1 C2 155.3(2) . . ?
O505 K1 C2 90.5(4) . . ?
O5 K1 C2 93.3(3) . . ?
O6 K1 C2 150.8(4) . . ?
O1 K1 C2 26.01(7) . . ?
C30 K1 C2 78.04(8) . . ?
C31 K1 C2 62.66(8) . . ?
O506 K1 C35 95.1(3) . . ?
O505 K1 C35 134.4(3) . . ?
O5 K1 C35 125.9(3) . . ?
O6 K1 C35 100.2(5) . . ?
O1 K1 C35 93.78(8) . . ?
C30 K1 C35 26.35(8) . . ?
C31 K1 C35 46.33(9) . . ?
C2 K1 C35 104.25(9) . . ?
O506 K1 C34 90.6(2) . . ?
O505 K1 C34 110.6(3) . . ?
O5 K1 C34 102.1(3) . . ?
O6 K1 C34 95.6(4) . . ?
O1 K1 C34 111.74(8) . . ?
C30 K1 C34 43.65(8) . . ?
C31 K1 C34 50.64(8) . . ?
C2 K1 C34 113.23(9) . . ?
C35 K1 C34 24.12(9) . . ?
O506 K1 C33 104.6(2) . . ?
O505 K1 C33 92.4(3) . . ?
O5 K1 C33 84.0(2) . . ?
O6 K1 C33 108.8(4) . . ?
O1 K1 C33 108.70(8) . . ?
C30 K1 C33 51.22(8) . . ?
C31 K1 C33 43.39(8) . . ?
C2 K1 C33 99.97(9) . . ?
C35 K1 C33 43.08(9) . . ?
C34 K1 C33 23.43(8) . . ?
O5 K1 C58 67.4(4) . . ?
O6 K1 C58 23.5(3) . . ?
O1 K1 C58 160.0(3) . . ?
C30 K1 C58 123.9(3) . . ?
C31 K1 C58 133.3(3) . . ?
C2 K1 C58 156.9(3) . . ?
C35 K1 C58 97.5(3) . . ?
C34 K1 C58 84.2(3) . . ?
C33 K1 C58 90.7(3) . . ?
C54 O5 C57 107.0(8) . . ?
C54 O5 K1 122.4(9) . . ?
C57 O5 K1 128.1(8) . . ?
O5 C54 C55 106.6(10) . . ?
C56 C55 C54 105.8(8) . . ?
C55 C56 C57 106.2(7) . . ?
O5 C57 C56 104.9(8) . . ?
C554 O505 C557 109.9(10) . . ?
C554 O505 K1 118.6(8) . . ?
C557 O505 K1 131.2(9) . . ?
O505 C554 C555 105.4(11) . . ?
O505 C554 K1 40.9(6) . . ?
C555 C554 K1 143.6(11) . . ?
C556 C555 C554 105.4(9) . . ?
C555 C556 C557 108.1(9) . . ?
O505 C557 C556 106.2(9) . . ?
C58 O6 C61 103.6(11) . . ?
C58 O6 K1 106.4(10) . . ?
C61 O6 K1 145.4(13) . . ?
O6 C58 C59 107.6(12) . . ?
O6 C58 K1 50.1(8) . . ?
C59 C58 K1 128.6(12) . . ?
C60 C59 C58 102.8(10) . . ?
C59 C60 C61 108.4(11) . . ?
C60 C61 O6 104.0(11) . . ?
C558 O506 C561 111.4(7) . . ?
C558 O506 K1 119.9(5) . . ?
C561 O506 K1 126.7(6) . . ?
O506 C558 C559 106.0(7) . . ?
O506 C558 K1 39.2(4) . . ?
C559 C558 K1 141.2(6) . . ?
C560 C559 C558 102.6(7) . . ?
C559 C560 C561 106.0(7) . . ?
O506 C561 C560 101.9(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O1 C2 C3 34.3(3) . . . . ?
K1 O1 C2 C3 -89.4(2) . . . . ?
Zr1 O1 C2 C7 -142.1(2) . . . . ?
K1 O1 C2 C7 94.2(3) . . . . ?
K1 O1 C2 Zr1 -123.69(14) . . . . ?
Zr1 O1 C2 K1 123.69(14) . . . . ?
O1 C2 C3 C4 -173.2(3) . . . . ?
C7 C2 C3 C4 3.2(4) . . . . ?
Zr1 C2 C3 C4 -150.1(3) . . . . ?
K1 C2 C3 C4 120.6(2) . . . . ?
O1 C2 C3 C1 5.1(4) . . . . ?
C7 C2 C3 C1 -178.5(3) . . . . ?
Zr1 C2 C3 C1 28.2(2) . . . . ?
K1 C2 C3 C1 -61.1(2) . . . . ?
C17 C1 C3 C4 27.2(4) . . . . ?
C31 C1 C3 C4 -104.1(3) . . . . ?
Zr1 C1 C3 C4 142.9(3) . . . . ?
C17 C1 C3 C2 -150.9(3) . . . . ?
C31 C1 C3 C2 77.7(3) . . . . ?
Zr1 C1 C3 C2 -35.3(3) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C1 C3 C4 C5 -179.8(3) . . . . ?
C3 C4 C5 C6 -1.8(5) . . . . ?
C3 C4 C5 C12 -179.0(3) . . . . ?
C4 C5 C6 C7 3.9(5) . . . . ?
C12 C5 C6 C7 -178.7(3) . . . . ?
C5 C6 C7 C2 -2.4(5) . . . . ?
C5 C6 C7 C8 175.0(3) . . . . ?
O1 C2 C7 C6 175.0(3) . . . . ?
C3 C2 C7 C6 -1.2(4) . . . . ?
Zr1 C2 C7 C6 122.8(4) . . . . ?
K1 C2 C7 C6 -115.6(3) . . . . ?
O1 C2 C7 C8 -2.4(5) . . . . ?
C3 C2 C7 C8 -178.7(3) . . . . ?
Zr1 C2 C7 C8 -54.6(5) . . . . ?
K1 C2 C7 C8 67.0(3) . . . . ?
C6 C7 C8 C9 -108.5(4) . . . . ?
C2 C7 C8 C9 68.8(4) . . . . ?
C6 C7 C8 C10 128.9(4) . . . . ?
C2 C7 C8 C10 -53.8(4) . . . . ?
C6 C7 C8 C11 10.7(5) . . . . ?
C2 C7 C8 C11 -172.0(3) . . . . ?
C4 C5 C12 C13 113.9(4) . . . . ?
C6 C5 C12 C13 -63.3(4) . . . . ?
C4 C5 C12 C14 -124.5(4) . . . . ?
C6 C5 C12 C14 58.3(4) . . . . ?
C4 C5 C12 C15 -4.9(5) . . . . ?
C6 C5 C12 C15 177.9(3) . . . . ?
Zr1 O2 C16 C17 3.2(4) . . . . ?
Zr1 O2 C16 C21 -176.7(2) . . . . ?
O2 C16 C17 C18 -173.3(3) . . . . ?
C21 C16 C17 C18 6.5(4) . . . . ?
O2 C16 C17 C1 6.0(4) . . . . ?
C21 C16 C17 C1 -174.1(3) . . . . ?
C31 C1 C17 C18 47.6(4) . . . . ?
C3 C1 C17 C18 -83.2(4) . . . . ?
Zr1 C1 C17 C18 168.5(3) . . . . ?
C31 C1 C17 C16 -131.7(3) . . . . ?
C3 C1 C17 C16 97.5(3) . . . . ?
Zr1 C1 C17 C16 -10.8(3) . . . . ?
C16 C17 C18 C19 -2.2(5) . . . . ?
C1 C17 C18 C19 178.6(3) . . . . ?
C17 C18 C19 C20 -2.9(5) . . . . ?
C17 C18 C19 C26 179.8(4) . . . . ?
C17 C18 C19 C526 177.3(10) . . . . ?
C18 C19 C20 C21 3.7(5) . . . . ?
C26 C19 C20 C21 -179.1(4) . . . . ?
C526 C19 C20 C21 -176.4(10) . . . . ?
C19 C20 C21 C16 0.5(5) . . . . ?
C19 C20 C21 C22 179.3(3) . . . . ?
O2 C16 C21 C20 174.2(3) . . . . ?
C17 C16 C21 C20 -5.6(4) . . . . ?
O2 C16 C21 C22 -4.6(5) . . . . ?
C17 C16 C21 C22 175.6(3) . . . . ?
C20 C21 C22 C24 131.1(3) . . . . ?
C16 C21 C22 C24 -50.1(4) . . . . ?
C20 C21 C22 C23 -107.5(4) . . . . ?
C16 C21 C22 C23 71.3(4) . . . . ?
C20 C21 C22 C25 11.8(5) . . . . ?
C16 C21 C22 C25 -169.4(3) . . . . ?
C20 C19 C26 C29 -3.2(8) . . . . ?
C18 C19 C26 C29 173.9(5) . . . . ?
C20 C19 C26 C27 116.5(5) . . . . ?
C18 C19 C26 C27 -66.4(6) . . . . ?
C20 C19 C26 C28 -122.5(5) . . . . ?
C18 C19 C26 C28 54.6(6) . . . . ?
C20 C19 C526 C529 25.7(19) . . . . ?
C18 C19 C526 C529 -154.5(13) . . . . ?
C20 C19 C526 C528 -92.8(15) . . . . ?
C18 C19 C526 C528 87.1(16) . . . . ?
C20 C19 C526 C527 143.8(14) . . . . ?
C18 C19 C526 C527 -36.4(18) . . . . ?
Zr1 O3 C30 C31 11.7(4) . . . . ?
Zr1 O3 C30 C35 -164.6(2) . . . . ?
Zr1 O3 C30 K1 -71.8(2) . . . . ?
O3 C30 C31 C32 -177.1(3) . . . . ?
C35 C30 C31 C32 -0.8(5) . . . . ?
K1 C30 C31 C32 -76.8(3) . . . . ?
O3 C30 C31 C1 3.9(4) . . . . ?
C35 C30 C31 C1 -179.8(3) . . . . ?
K1 C30 C31 C1 104.2(2) . . . . ?
O3 C30 C31 K1 -100.3(3) . . . . ?
C35 C30 C31 K1 76.1(3) . . . . ?
C17 C1 C31 C32 -71.5(4) . . . . ?
C3 C1 C31 C32 58.9(4) . . . . ?
Zr1 C1 C31 C32 166.2(3) . . . . ?
C17 C1 C31 C30 107.5(3) . . . . ?
C3 C1 C31 C30 -122.2(3) . . . . ?
Zr1 C1 C31 C30 -14.8(3) . . . . ?
C17 C1 C31 K1 -170.01(19) . . . . ?
C3 C1 C31 K1 -39.7(3) . . . . ?
Zr1 C1 C31 K1 67.67(18) . . . . ?
C30 C31 C32 C33 -1.3(5) . . . . ?
C1 C31 C32 C33 177.6(3) . . . . ?
K1 C31 C32 C33 -72.1(3) . . . . ?
C31 C32 C33 C34 2.2(5) . . . . ?
C31 C32 C33 C40 -177.1(3) . . . . ?
C31 C32 C33 K1 62.4(3) . . . . ?
C32 C33 C34 C35 -1.1(5) . . . . ?
C40 C33 C34 C35 178.2(3) . . . . ?
K1 C33 C34 C35 -58.0(3) . . . . ?
C32 C33 C34 K1 56.9(3) . . . . ?
C40 C33 C34 K1 -123.8(3) . . . . ?
C33 C34 C35 C30 -0.8(5) . . . . ?
K1 C34 C35 C30 -64.2(3) . . . . ?
C33 C34 C35 C36 177.5(3) . . . . ?
K1 C34 C35 C36 114.2(3) . . . . ?
C33 C34 C35 K1 63.3(3) . . . . ?
O3 C30 C35 C34 178.0(3) . . . . ?
C31 C30 C35 C34 1.8(5) . . . . ?
K1 C30 C35 C34 74.0(3) . . . . ?
O3 C30 C35 C36 -0.4(5) . . . . ?
C31 C30 C35 C36 -176.6(3) . . . . ?
K1 C30 C35 C36 -104.4(3) . . . . ?
O3 C30 C35 K1 104.0(3) . . . . ?
C31 C30 C35 K1 -72.2(3) . . . . ?
C34 C35 C36 C37 -115.3(4) . . . . ?
C30 C35 C36 C37 63.1(4) . . . . ?
K1 C35 C36 C37 -15.0(4) . . . . ?
C34 C35 C36 C39 3.6(5) . . . . ?
C30 C35 C36 C39 -178.1(3) . . . . ?
K1 C35 C36 C39 103.9(3) . . . . ?
C34 C35 C36 C38 123.5(4) . . . . ?
C30 C35 C36 C38 -58.2(4) . . . . ?
K1 C35 C36 C38 -136.2(3) . . . . ?
C34 C33 C40 C43 67.5(5) . . . . ?
C32 C33 C40 C43 -113.3(4) . . . . ?
K1 C33 C40 C43 -26.1(4) . . . . ?
C34 C33 C40 C42 -54.9(5) . . . . ?
C32 C33 C40 C42 124.3(4) . . . . ?
K1 C33 C40 C42 -148.5(3) . . . . ?
C34 C33 C40 C41 -174.0(4) . . . . ?
C32 C33 C40 C41 5.3(5) . . . . ?
K1 C33 C40 C41 92.5(4) . . . . ?
Si2 N1 Si1 C44 126.4(2) . . . . ?
Zr1 N1 Si1 C44 -43.0(2) . . . . ?
Si2 N1 Si1 C45 -111.3(2) . . . . ?
Zr1 N1 Si1 C45 79.3(2) . . . . ?
Si2 N1 Si1 C46 7.6(4) . . . . ?
Zr1 N1 Si1 C46 -161.8(3) . . . . ?
Si1 N1 Si2 C48 64.1(3) . . . . ?
Zr1 N1 Si2 C48 -126.2(2) . . . . ?
Si1 N1 Si2 C49 -179.0(2) . . . . ?
Zr1 N1 Si2 C49 -9.3(3) . . . . ?
Si1 N1 Si2 C47 -59.4(3) . . . . ?
Zr1 N1 Si2 C47 110.3(2) . . . . ?
C53 O4 C50 C51 -29.5(4) . . . . ?
Zr1 O4 C50 C51 129.2(3) . . . . ?
O4 C50 C51 C52 37.4(4) . . . . ?
C50 C51 C52 C53 -32.1(5) . . . . ?
C50 O4 C53 C52 9.3(4) . . . . ?
Zr1 O4 C53 C52 -151.0(2) . . . . ?
C51 C52 C53 O4 14.8(4) . . . . ?
C57 O5 C54 C55 29.8(19) . . . . ?
K1 O5 C54 C55 -133.7(12) . . . . ?
O5 C54 C55 C56 -17(2) . . . . ?
C54 C55 C56 C57 -1.9(16) . . . . ?
C54 O5 C57 C56 -30.7(16) . . . . ?
K1 O5 C57 C56 131.6(10) . . . . ?
C55 C56 C57 O5 19.5(13) . . . . ?
C557 O505 C554 C555 -23(2) . . . . ?
K1 O505 C554 C555 163.2(13) . . . . ?
C557 O505 C554 K1 173.6(19) . . . . ?
O505 C554 C555 C556 16(2) . . . . ?
K1 C554 C555 C556 35(3) . . . . ?
C554 C555 C556 C557 -4(2) . . . . ?
C554 O505 C557 C556 21(2) . . . . ?
K1 O505 C557 C556 -166.4(13) . . . . ?
C555 C556 C557 O505 -9.9(19) . . . . ?
C61 O6 C58 C59 -36.6(19) . . . . ?
K1 O6 C58 C59 126.1(13) . . . . ?
C61 O6 C58 K1 -163(2) . . . . ?
O6 C58 C59 C60 23(2) . . . . ?
K1 C58 C59 C60 75.4(17) . . . . ?
C58 C59 C60 C61 0(2) . . . . ?
C59 C60 C61 O6 -21(2) . . . . ?
C58 O6 C61 C60 35(2) . . . . ?
K1 O6 C61 C60 -115(2) . . . . ?
C561 O506 C558 C559 -6.5(12) . . . . ?
K1 O506 C558 C559 158.4(7) . . . . ?
C561 O506 C558 K1 -164.9(13) . . . . ?
O506 C558 C559 C560 25.7(11) . . . . ?
K1 C558 C559 C560 47.5(13) . . . . ?
C558 C559 C560 C561 -34.9(10) . . . . ?
C558 O506 C561 C560 -14.5(11) . . . . ?
K1 O506 C561 C560 -178.2(7) . . . . ?
C559 C560 C561 O506 31.0(10) . . . . ?

_refine_diff_density_max         2.518
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_ydkr
_database_code_depnum_ccdc_archive 'CCDC 1478665'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H104 K N O6 Si Zr, 0.5(C10 H8)'
_chemical_formula_sum            'C72 H108 K N O6 Si Zr'
_chemical_formula_weight         1242.00

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'
N N 0.0061 0.0033 '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'
Zr Zr -2.9673 0.5597 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   47.946(13)
_cell_length_b                   14.776(4)
_cell_length_c                   20.070(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.033(3)
_cell_angle_gamma                90
_cell_volume                     14140(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12335
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             5344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.279
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9105
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotationg Anode'
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'

_diffrn_measurement_method       dtproprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            82629
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16156
_reflns_number_gt                9758
_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       'CrystalClear (Rigaku Inc., 2009)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0997P)²+44.5895P] 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         16156
_refine_ls_number_parameters     855
_refine_ls_number_restraints     519
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2371
_refine_ls_wR_factor_gt          0.1759
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.14842(2) 0.21274(3) 0.57695(2) 0.03858(13) Uani 1 1 d . . . . .
O1 O 0.16446(6) 0.3366(2) 0.60993(14) 0.0418(7) Uani 1 1 d . . . . .
O2 O 0.15461(6) 0.2517(2) 0.47935(13) 0.0401(6) Uani 1 1 d . . . . .
O3 O 0.11995(6) 0.1928(2) 0.64426(14) 0.0448(7) Uani 1 1 d . . . . .
N1 N 0.18456(8) 0.1473(3) 0.63104(17) 0.0447(8) Uani 1 1 d . . . . .
C1 C 0.11175(9) 0.3124(3) 0.54385(19) 0.0377(9) Uani 1 1 d . . . . .
C2 C 0.15145(9) 0.4141(3) 0.5884(2) 0.0405(9) Uani 1 1 d . . . . .
C3 C 0.16477(9) 0.4995(3) 0.5962(2) 0.0446(10) Uani 1 1 d . . . . .
C4 C 0.14906(9) 0.5762(3) 0.5752(2) 0.0445(10) Uani 1 1 d . . . . .
H1 H 0.1577 0.6339 0.5812 0.053 Uiso 1 1 calc R U . . .
C5 C 0.12125(9) 0.5720(3) 0.5457(2) 0.0410(9) Uani 1 1 d . . . . .
C6 C 0.10936(9) 0.4863(3) 0.53562(19) 0.0388(9) Uani 1 1 d . . . . .
H2 H 0.0907 0.4816 0.5146 0.047 Uiso 1 1 calc R U . . .
C7 C 0.12394(8) 0.4067(3) 0.55546(18) 0.0357(8) Uani 1 1 d . . . . .
C8 C 0.19541(10) 0.5084(3) 0.6265(2) 0.0494(11) Uani 1 1 d . . . . .
C9 C 0.21442(10) 0.4536(4) 0.5839(3) 0.0553(12) Uani 1 1 d . . . . .
H95 H 0.2338 0.4564 0.6047 0.083 Uiso 1 1 calc R U . . .
H96 H 0.2133 0.4793 0.5387 0.083 Uiso 1 1 calc R U . . .
H97 H 0.2082 0.3905 0.5814 0.083 Uiso 1 1 calc R U . . .
C10 C 0.19914(11) 0.4743(4) 0.6982(2) 0.0590(13) Uani 1 1 d . . . . .
H98 H 0.1882 0.5121 0.7260 0.088 Uiso 1 1 calc R U . . .
H99 H 0.2190 0.4772 0.7155 0.088 Uiso 1 1 calc R U . . .
H100 H 0.1926 0.4115 0.6995 0.088 Uiso 1 1 calc R U . . .
C11 C 0.20603(11) 0.6075(4) 0.6282(3) 0.0680(15) Uani 1 1 d . . . . .
H101 H 0.1942 0.6446 0.6545 0.102 Uiso 1 1 calc R U . . .
H102 H 0.2051 0.6311 0.5824 0.102 Uiso 1 1 calc R U . . .
H103 H 0.2255 0.6095 0.6489 0.102 Uiso 1 1 calc R U . . .
C12 C 0.10534(10) 0.6597(3) 0.5260(2) 0.0524(12) Uani 1 1 d . . . . .
C13 C 0.12012(14) 0.7100(4) 0.4717(3) 0.0696(15) Uani 1 1 d . . . . .
H59 H 0.1202 0.6714 0.4320 0.104 Uiso 1 1 calc R U . . .
H60 H 0.1395 0.7241 0.4893 0.104 Uiso 1 1 calc R U . . .
H61 H 0.1101 0.7663 0.4594 0.104 Uiso 1 1 calc R U . . .
C14 C 0.10580(15) 0.7230(4) 0.5861(3) 0.0766(18) Uani 1 1 d . . . . .
H62 H 0.0966 0.7802 0.5722 0.115 Uiso 1 1 calc R U . . .
H63 H 0.1253 0.7348 0.6041 0.115 Uiso 1 1 calc R U . . .
H64 H 0.0958 0.6947 0.6208 0.115 Uiso 1 1 calc R U . . .
C15 C 0.07559(12) 0.6438(4) 0.4975(4) 0.0808(19) Uani 1 1 d . . . . .
H65 H 0.0753 0.6053 0.4577 0.121 Uiso 1 1 calc R U . . .
H66 H 0.0666 0.7019 0.4851 0.121 Uiso 1 1 calc R U . . .
H67 H 0.0654 0.6138 0.5311 0.121 Uiso 1 1 calc R U . . .
C16 C 0.13069(9) 0.2671(3) 0.43834(19) 0.0380(9) Uani 1 1 d . . . . .
C17 C 0.12970(9) 0.2557(3) 0.3682(2) 0.0409(9) Uani 1 1 d . . . . .
C18 C 0.10293(10) 0.2568(3) 0.3325(2) 0.0475(11) Uani 1 1 d . . . . .
H3 H 0.1016 0.2496 0.2852 0.057 Uiso 1 1 calc R U . . .
C19 C 0.07827(10) 0.2680(3) 0.3622(2) 0.0492(11) Uani 1 1 d . . . . .
C20 C 0.08097(9) 0.2875(3) 0.4308(2) 0.0414(9) Uani 1 1 d . . . . .
H4 H 0.0644 0.2988 0.4517 0.050 Uiso 1 1 calc R U . . .
C21 C 0.10649(8) 0.2914(3) 0.46957(19) 0.0355(8) Uani 1 1 d . . . . .
C22 C 0.15608(10) 0.2385(3) 0.3321(2) 0.0471(10) Uani 1 1 d . . . . .
C23 C 0.17838(11) 0.3103(4) 0.3493(3) 0.0560(12) Uani 1 1 d . . . . .
H104 H 0.1708 0.3699 0.3358 0.084 Uiso 1 1 calc R U . . .
H105 H 0.1948 0.2973 0.3255 0.084 Uiso 1 1 calc R U . . .
H106 H 0.1839 0.3099 0.3977 0.084 Uiso 1 1 calc R U . . .
C24 C 0.14953(13) 0.2422(4) 0.2551(2) 0.0646(14) Uani 1 1 d . . . . .
H107 H 0.1409 0.3005 0.2421 0.097 Uiso 1 1 calc R U . . .
H108 H 0.1366 0.1931 0.2403 0.097 Uiso 1 1 calc R U . . .
H109 H 0.1670 0.2352 0.2341 0.097 Uiso 1 1 calc R U . . .
C25 C 0.16907(11) 0.1456(3) 0.3502(3) 0.0577(13) Uani 1 1 d . . . . .
H110 H 0.1861 0.1377 0.3277 0.087 Uiso 1 1 calc R U . . .
H111 H 0.1556 0.0979 0.3358 0.087 Uiso 1 1 calc R U . . .
H112 H 0.1739 0.1419 0.3988 0.087 Uiso 1 1 calc R U . . .
C26 C 0.04953(11) 0.2579(4) 0.3225(3) 0.0610(14) Uani 1 1 d . . . . .
C27 C 0.03070(13) 0.3357(5) 0.3354(3) 0.090(2) Uani 1 1 d . . . . .
H68 H 0.0266 0.3343 0.3822 0.135 Uiso 1 1 calc R U . . .
H69 H 0.0131 0.3307 0.3059 0.135 Uiso 1 1 calc R U . . .
H70 H 0.0400 0.3928 0.3265 0.135 Uiso 1 1 calc R U . . .
C28 C 0.05132(14) 0.2528(7) 0.2467(3) 0.109(3) Uani 1 1 d . . . . .
H71 H 0.0325 0.2438 0.2235 0.164 Uiso 1 1 calc R U . . .
H72 H 0.0634 0.2022 0.2369 0.164 Uiso 1 1 calc R U . . .
H73 H 0.0592 0.3094 0.2314 0.164 Uiso 1 1 calc R U . . .
C29 C 0.03663(15) 0.1704(6) 0.3443(5) 0.115(3) Uani 1 1 d . . . . .
H74 H 0.0337 0.1744 0.3918 0.172 Uiso 1 1 calc R U . . .
H75 H 0.0493 0.1198 0.3375 0.172 Uiso 1 1 calc R U . . .
H76 H 0.0186 0.1605 0.3176 0.172 Uiso 1 1 calc R U . . .
C30 C 0.09412(9) 0.2316(3) 0.6390(2) 0.0454(10) Uani 1 1 d . . . . .
C31 C 0.07402(11) 0.2113(4) 0.6832(2) 0.0538(12) Uani 1 1 d . . . . .
C32 C 0.04831(11) 0.2551(4) 0.6725(3) 0.0610(13) Uani 1 1 d . . . . .
H5 H 0.0346 0.2418 0.7020 0.073 Uiso 1 1 calc R U . . .
C33 C 0.04140(10) 0.3177(4) 0.6211(3) 0.0563(12) Uani 1 1 d . . . . .
C34 C 0.06198(9) 0.3364(3) 0.5797(2) 0.0448(10) Uani 1 1 d . . . . .
H6 H 0.0581 0.3801 0.5452 0.054 Uiso 1 1 calc R U . . .
C35 C 0.08796(9) 0.2943(3) 0.5863(2) 0.0409(9) Uani 1 1 d . . . . .
C36 C 0.08091(12) 0.1485(4) 0.7441(3) 0.0663(15) Uani 1 1 d . . . . .
C37 C 0.10455(18) 0.1917(5) 0.7908(3) 0.097(2) Uani 1 1 d . . . . .
H77 H 0.1203 0.2061 0.7653 0.146 Uiso 1 1 calc R U . . .
H78 H 0.1107 0.1493 0.8269 0.146 Uiso 1 1 calc R U . . .
H79 H 0.0977 0.2474 0.8100 0.146 Uiso 1 1 calc R U . . .
C38 C 0.09003(13) 0.0545(4) 0.7221(3) 0.0692(16) Uani 1 1 d . . . . .
H80 H 0.0753 0.0287 0.6900 0.104 Uiso 1 1 calc R U . . .
H81 H 0.0931 0.0148 0.7613 0.104 Uiso 1 1 calc R U . . .
H82 H 0.1075 0.0598 0.7009 0.104 Uiso 1 1 calc R U . . .
C39 C 0.05569(16) 0.1335(6) 0.7834(4) 0.111(3) Uani 1 1 d . . . . .
H83 H 0.0505 0.1909 0.8032 0.166 Uiso 1 1 calc R U . . .
H84 H 0.0605 0.0891 0.8190 0.166 Uiso 1 1 calc R U . . .
H85 H 0.0398 0.1109 0.7531 0.166 Uiso 1 1 calc R U . . .
C40 C 0.01342(12) 0.3688(5) 0.6134(4) 0.0856(17) Uani 1 1 d . U . . .
C41 C 0.01738(17) 0.4592(6) 0.6460(6) 0.139(3) Uani 1 1 d . U . . .
H86 H -0.0001 0.4937 0.6388 0.209 Uiso 1 1 calc R U . . .
H87 H 0.0323 0.4921 0.6264 0.209 Uiso 1 1 calc R U . . .
H88 H 0.0226 0.4513 0.6942 0.209 Uiso 1 1 calc R U . . .
C42 C -0.00956(12) 0.3171(5) 0.6425(3) 0.0857(19) Uani 1 1 d . U . . .
H89 H -0.0046 0.3090 0.6907 0.129 Uiso 1 1 calc R U . . .
H90 H -0.0118 0.2578 0.6208 0.129 Uiso 1 1 calc R U . . .
H91 H -0.0272 0.3510 0.6348 0.129 Uiso 1 1 calc R U . . .
C43 C 0.00308(14) 0.3829(7) 0.5385(4) 0.121(3) Uani 1 1 d . U . . .
H92 H 0.0023 0.3243 0.5154 0.182 Uiso 1 1 calc R U . . .
H93 H 0.0161 0.4231 0.5182 0.182 Uiso 1 1 calc R U . . .
H94 H -0.0157 0.4101 0.5344 0.182 Uiso 1 1 calc R U . . .
Si1 Si 0.20429(3) 0.16415(10) 0.70609(7) 0.0554(4) Uani 1 1 d . . . . .
C44 C 0.21549(13) 0.0553(4) 0.7496(3) 0.0700(16) Uani 1 1 d . . . . .
H41 H 0.1991 0.0259 0.7657 0.105 Uiso 1 1 calc R U . . .
H42 H 0.2294 0.0683 0.7877 0.105 Uiso 1 1 calc R U . . .
H43 H 0.2237 0.0151 0.7182 0.105 Uiso 1 1 calc R U . . .
C45 C 0.23744(13) 0.2296(5) 0.6987(3) 0.0778(18) Uani 1 1 d . . . . .
H44 H 0.2502 0.1932 0.6744 0.117 Uiso 1 1 calc R U . . .
H45 H 0.2465 0.2436 0.7436 0.117 Uiso 1 1 calc R U . . .
H46 H 0.2329 0.2860 0.6743 0.117 Uiso 1 1 calc R U . . .
C46 C 0.18279(14) 0.2285(4) 0.7610(3) 0.0746(18) Uani 1 1 d . . . . .
H47 H 0.1741 0.2802 0.7362 0.112 Uiso 1 1 calc R U . . .
H48 H 0.1947 0.2502 0.8003 0.112 Uiso 1 1 calc R U . . .
H49 H 0.1681 0.1891 0.7754 0.112 Uiso 1 1 calc R U . . .
C47 C 0.18966(9) 0.0753(3) 0.5868(2) 0.0409(9) Uani 1 1 d . . . . .
C48 C 0.20597(9) 0.0891(3) 0.5329(2) 0.0444(10) Uani 1 1 d . . . . .
C49 C 0.20898(10) 0.0189(4) 0.4882(2) 0.0555(12) Uani 1 1 d . . . . .
H7 H 0.2197 0.0292 0.4517 0.067 Uiso 1 1 calc R U . . .
C50 C 0.19706(12) -0.0655(4) 0.4946(3) 0.0611(13) Uani 1 1 d . . . . .
C51 C 0.18147(11) -0.0782(4) 0.5483(3) 0.0601(13) Uani 1 1 d . . . . .
H8 H 0.1733 -0.1359 0.5539 0.072 Uiso 1 1 calc R U . . .
C52 C 0.17721(10) -0.0111(3) 0.5939(2) 0.0467(10) Uani 1 1 d . . . . .
C53 C 0.21982(10) 0.1787(3) 0.5225(3) 0.0513(11) Uani 1 1 d . . . . .
H50 H 0.2325 0.1939 0.5625 0.077 Uiso 1 1 calc R U . . .
H51 H 0.2055 0.2257 0.5147 0.077 Uiso 1 1 calc R U . . .
H52 H 0.2305 0.1747 0.4837 0.077 Uiso 1 1 calc R U . . .
C54 C 0.15896(11) -0.0298(4) 0.6484(3) 0.0636(14) Uani 1 1 d . . . . .
H53 H 0.1431 -0.0677 0.6308 0.095 Uiso 1 1 calc R U . . .
H54 H 0.1519 0.0275 0.6647 0.095 Uiso 1 1 calc R U . . .
H55 H 0.1699 -0.0613 0.6853 0.095 Uiso 1 1 calc R U . . .
C55 C 0.19992(16) -0.1390(5) 0.4437(4) 0.100(2) Uani 1 1 d . . . . .
H56 H 0.2011 -0.1980 0.4662 0.150 Uiso 1 1 calc R U . . .
H57 H 0.2170 -0.1288 0.4217 0.150 Uiso 1 1 calc R U . . .
H58 H 0.1835 -0.1381 0.4101 0.150 Uiso 1 1 calc R U . . .
O4 O 0.1206(9) 0.103(4) 0.521(2) 0.031(5) Uani 0.173(11) 1 d D U P A 1
C56 C 0.1294(5) 0.043(3) 0.470(2) 0.038(5) Uani 0.173(11) 1 d D U P A 1
H56A H 0.1370 -0.0144 0.4896 0.045 Uiso 0.173(11) 1 calc R U P A 1
H56B H 0.1436 0.0723 0.4449 0.045 Uiso 0.173(11) 1 calc R U P A 1
C57 C 0.1025(4) 0.0285(17) 0.4267(10) 0.040(5) Uani 0.173(11) 1 d D U P A 1
H57A H 0.0983 0.0806 0.3963 0.048 Uiso 0.173(11) 1 calc R U P A 1
H57B H 0.1035 -0.0270 0.3995 0.048 Uiso 0.173(11) 1 calc R U P A 1
C58 C 0.0810(5) 0.019(2) 0.4728(14) 0.041(5) Uani 0.173(11) 1 d D U P A 1
H58A H 0.0796 -0.0437 0.4886 0.049 Uiso 0.173(11) 1 calc R U P A 1
H58B H 0.0624 0.0393 0.4516 0.049 Uiso 0.173(11) 1 calc R U P A 1
C59 C 0.0917(9) 0.082(3) 0.5294(17) 0.032(5) Uani 0.173(11) 1 d D U P A 1
H59A H 0.0804 0.1379 0.5280 0.039 Uiso 0.173(11) 1 calc R U P A 1
H59B H 0.0905 0.0518 0.5731 0.039 Uiso 0.173(11) 1 calc R U P A 1
O504 O 0.1229(2) 0.0950(9) 0.5247(6) 0.050(2) Uani 0.827(11) 1 d D U P A 2
C556 C 0.12935(18) 0.0530(8) 0.4627(5) 0.058(2) Uani 0.827(11) 1 d D U P A 2
H55A H 0.1496 0.0396 0.4639 0.070 Uiso 0.827(11) 1 calc R U P A 2
H55B H 0.1236 0.0921 0.4237 0.070 Uiso 0.827(11) 1 calc R U P A 2
C557 C 0.11241(15) -0.0319(5) 0.4605(4) 0.0674(19) Uani 0.827(11) 1 d D U P A 2
H55C H 0.1093 -0.0561 0.4143 0.081 Uiso 0.827(11) 1 calc R U P A 2
H55D H 0.1218 -0.0787 0.4902 0.081 Uiso 0.827(11) 1 calc R U P A 2
C558 C 0.08583(17) -0.0039(6) 0.4844(5) 0.074(2) Uani 0.827(11) 1 d D U P A 2
H55E H 0.0767 -0.0552 0.5053 0.088 Uiso 0.827(11) 1 calc R U P A 2
H55F H 0.0728 0.0204 0.4472 0.088 Uiso 0.827(11) 1 calc R U P A 2
C559 C 0.0945(3) 0.0680(8) 0.5347(5) 0.061(3) Uani 0.827(11) 1 d D U P A 2
H55G H 0.0816 0.1205 0.5284 0.073 Uiso 0.827(11) 1 calc R U P A 2
H55H H 0.0939 0.0443 0.5807 0.073 Uiso 0.827(11) 1 calc R U P A 2
K1 K 0.15360(3) 0.45817(8) 0.43942(6) 0.0625(3) Uani 1 1 d . . . . .
O5 O 0.20010(8) 0.5284(2) 0.4038(2) 0.0655(10) Uani 1 1 d D . . . .
C60 C 0.20238(11) 0.6227(4) 0.4199(3) 0.0677(15) Uani 1 1 d D . . . .
H17 H 0.1956 0.6347 0.4640 0.081 Uiso 1 1 calc R U . . .
H18 H 0.1912 0.6594 0.3855 0.081 Uiso 1 1 calc R U . . .
C61 C 0.23324(12) 0.6452(4) 0.4217(3) 0.0754(17) Uani 1 1 d D . . . .
H19 H 0.2360 0.7085 0.4074 0.090 Uiso 1 1 calc R U . . .
H20 H 0.2430 0.6364 0.4672 0.090 Uiso 1 1 calc R U . . .
C62 C 0.24357(12) 0.5800(4) 0.3732(3) 0.0667(14) Uani 1 1 d D . . . .
H21 H 0.2639 0.5680 0.3838 0.080 Uiso 1 1 calc R U . . .
H22 H 0.2401 0.6026 0.3266 0.080 Uiso 1 1 calc R U . . .
C63 C 0.22632(11) 0.4961(4) 0.3835(3) 0.0628(13) Uani 1 1 d D . . . .
H23 H 0.2231 0.4609 0.3414 0.075 Uiso 1 1 calc R U . . .
H24 H 0.2360 0.4570 0.4186 0.075 Uiso 1 1 calc R U . . .
O6 O 0.1226(4) 0.5291(16) 0.3449(7) 0.078(2) Uani 0.484(12) 1 d D U P B 1
C64 C 0.1379(3) 0.5816(11) 0.3005(7) 0.081(2) Uani 0.484(12) 1 d D U P B 1
H25 H 0.1574 0.5597 0.3003 0.097 Uiso 0.484(12) 1 calc R U P B 1
H26 H 0.1381 0.6467 0.3122 0.097 Uiso 0.484(12) 1 calc R U P B 1
C65 C 0.1210(3) 0.5638(13) 0.2358(6) 0.090(3) Uani 0.484(12) 1 d D U P B 1
H27 H 0.1202 0.6195 0.2082 0.108 Uiso 0.484(12) 1 calc R U P B 1
H28 H 0.1302 0.5161 0.2113 0.108 Uiso 0.484(12) 1 calc R U P B 1
C66 C 0.0928(3) 0.5357(14) 0.2442(7) 0.094(2) Uani 0.484(12) 1 d D U P B 1
H29 H 0.0882 0.4773 0.2213 0.113 Uiso 0.484(12) 1 calc R U P B 1
H30 H 0.0790 0.5818 0.2266 0.113 Uiso 0.484(12) 1 calc R U P B 1
C67 C 0.0935(4) 0.5261(16) 0.3196(7) 0.084(2) Uani 0.484(12) 1 d D U P B 1
H31 H 0.0831 0.5763 0.3385 0.100 Uiso 0.484(12) 1 calc R U P B 1
H32 H 0.0850 0.4680 0.3314 0.100 Uiso 0.484(12) 1 calc R U P B 1
O506 O 0.1216(3) 0.5411(15) 0.3376(6) 0.077(2) Uani 0.516(12) 1 d D U P B 2
C564 C 0.1318(3) 0.5555(11) 0.2737(7) 0.084(2) Uani 0.516(12) 1 d D U P B 2
H33 H 0.1507 0.5286 0.2729 0.101 Uiso 0.516(12) 1 calc R U P B 2
H34 H 0.1328 0.6209 0.2638 0.101 Uiso 0.516(12) 1 calc R U P B 2
C565 C 0.1113(3) 0.5102(13) 0.2245(6) 0.097(3) Uani 0.516(12) 1 d D U P B 2
H35 H 0.1060 0.5518 0.1866 0.117 Uiso 0.516(12) 1 calc R U P B 2
H36 H 0.1201 0.4559 0.2066 0.117 Uiso 0.516(12) 1 calc R U P B 2
C566 C 0.0876(3) 0.4851(12) 0.2537(6) 0.094(3) Uani 0.516(12) 1 d D U P B 2
H37 H 0.0840 0.4195 0.2475 0.113 Uiso 0.516(12) 1 calc R U P B 2
H38 H 0.0710 0.5190 0.2335 0.113 Uiso 0.516(12) 1 calc R U P B 2
C567 C 0.0936(3) 0.5075(15) 0.3272(7) 0.083(2) Uani 0.516(12) 1 d D U P B 2
H39 H 0.0803 0.5537 0.3401 0.099 Uiso 0.516(12) 1 calc R U P B 2
H40 H 0.0917 0.4526 0.3547 0.099 Uiso 0.516(12) 1 calc R U P B 2
C71 C -0.0007(3) 1.1219(9) 0.5059(6) 0.154(3) Uani 1 1 d . U . . .
H113 H 0.0079 1.1681 0.5339 0.185 Uiso 1 1 calc R U . . .
C72 C 0.0051(2) 1.0306(8) 0.5205(6) 0.133(3) Uani 1 1 d . U . . .
C73 C 0.0225(2) 1.0144(9) 0.5807(6) 0.147(3) Uani 1 1 d . U . . .
H114 H 0.0283 1.0619 0.6109 0.177 Uiso 1 1 calc R U . . .
C74 C 0.0308(2) 0.9251(9) 0.5934(6) 0.153(3) Uani 1 1 d . U . . .
H115 H 0.0440 0.9117 0.6308 0.184 Uiso 1 1 calc R U . . .
C75 C 0.0198(3) 0.8549(10) 0.5516(7) 0.165(4) Uani 1 1 d . U . . .
H116 H 0.0248 0.7937 0.5611 0.199 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O3 2.040(3) . ?
Zr1 O1 2.068(3) . ?
Zr1 O2 2.093(3) . ?
Zr1 N1 2.173(3) . ?
Zr1 O504 2.312(8) . ?
Zr1 O4 2.31(3) . ?
Zr1 C1 2.336(4) . ?
Zr1 C47 2.827(4) . ?
O1 C2 1.353(5) . ?
O2 C16 1.359(5) . ?
O2 K1 3.153(3) . ?
O3 C30 1.358(5) . ?
N1 C47 1.424(5) . ?
N1 Si1 1.711(4) . ?
C1 C35 1.517(6) . ?
C1 C21 1.518(5) . ?
C1 C7 1.519(6) . ?
C2 C3 1.416(6) . ?
C2 C7 1.416(5) . ?
C2 K1 3.072(4) . ?
C3 C4 1.400(6) . ?
C3 C8 1.535(6) . ?
C3 K1 3.194(4) . ?
C4 C5 1.402(6) . ?
C4 K1 3.262(4) . ?
C5 C6 1.394(6) . ?
C5 C12 1.536(6) . ?
C5 K1 3.237(4) . ?
C6 C7 1.404(6) . ?
C6 K1 3.043(4) . ?
C7 K1 2.953(4) . ?
C8 C10 1.519(7) . ?
C8 C9 1.542(7) . ?
C8 C11 1.549(7) . ?
C12 C15 1.498(7) . ?
C12 C14 1.526(7) . ?
C12 C13 1.550(8) . ?
C16 C17 1.414(5) . ?
C16 C21 1.421(6) . ?
C16 K1 3.028(4) . ?
C17 C18 1.403(6) . ?
C17 C22 1.543(6) . ?
C17 K1 3.459(4) . ?
C18 C19 1.389(7) . ?
C19 C20 1.399(6) . ?
C19 C26 1.525(6) . ?
C20 C21 1.381(6) . ?
C21 K1 3.439(4) . ?
C22 C23 1.520(7) . ?
C22 C25 1.536(7) . ?
C22 C24 1.544(6) . ?
C26 C27 1.501(8) . ?
C26 C29 1.517(10) . ?
C26 C28 1.534(8) . ?
C30 C31 1.409(6) . ?
C30 C35 1.414(6) . ?
C31 C32 1.389(7) . ?
C31 C36 1.543(7) . ?
C32 C33 1.399(7) . ?
C33 C34 1.384(6) . ?
C33 C40 1.533(7) . ?
C34 C35 1.386(6) . ?
C36 C39 1.528(8) . ?
C36 C37 1.532(9) . ?
C36 C38 1.535(8) . ?
C40 C41 1.491(12) . ?
C40 C42 1.508(8) . ?
C40 C43 1.547(10) . ?
Si1 C46 1.849(6) . ?
Si1 C45 1.879(7) . ?
Si1 C44 1.881(6) . ?
C47 C48 1.415(6) . ?
C47 C52 1.422(6) . ?
C48 C49 1.389(7) . ?
C48 C53 1.505(6) . ?
C49 C50 1.383(8) . ?
C50 C51 1.387(8) . ?
C50 C55 1.508(7) . ?
C51 C52 1.378(7) . ?
C52 C54 1.497(7) . ?
O4 C59 1.444(15) . ?
O4 C56 1.448(15) . ?
C56 C57 1.493(16) . ?
C57 C58 1.461(15) . ?
C58 C59 1.511(15) . ?
O504 C556 1.453(7) . ?
O504 C559 1.455(7) . ?
C556 C557 1.493(10) . ?
C557 C558 1.467(9) . ?
C558 C559 1.495(8) . ?
K1 O6 2.513(16) . ?
K1 O5 2.626(4) . ?
K1 O506 2.715(16) . ?
K1 C64 3.350(14) . ?
O5 C60 1.433(6) . ?
O5 C63 1.442(6) . ?
C60 C61 1.513(7) . ?
C61 C62 1.491(7) . ?
C62 C63 1.516(7) . ?
O6 C67 1.434(13) . ?
O6 C64 1.440(13) . ?
C64 C65 1.482(13) . ?
C65 C66 1.439(13) . ?
C66 C67 1.518(13) . ?
O506 C567 1.424(12) . ?
O506 C564 1.437(12) . ?
C564 C565 1.476(13) . ?
C565 C566 1.384(13) . ?
C566 C567 1.509(13) . ?
C71 C72 1.402(15) . ?
C71 C75 1.439(15) 5_576 ?
C72 C72 1.283(19) 5_576 ?
C72 C73 1.414(15) . ?
C73 C74 1.393(15) . ?
C74 C75 1.401(15) . ?
C75 C71 1.439(15) 5_576 ?

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
O3 Zr1 O1 99.69(12) . . ?
O3 Zr1 O2 146.11(11) . . ?
O1 Zr1 O2 88.34(11) . . ?
O3 Zr1 N1 99.15(13) . . ?
O1 Zr1 N1 89.07(13) . . ?
O2 Zr1 N1 113.95(12) . . ?
O3 Zr1 O504 80.4(3) . . ?
O1 Zr1 O504 166.5(4) . . ?
O2 Zr1 O504 84.4(4) . . ?
N1 Zr1 O504 104.3(4) . . ?
O3 Zr1 O4 80.0(12) . . ?
O1 Zr1 O4 162.2(16) . . ?
O2 Zr1 O4 82.6(14) . . ?
N1 Zr1 O4 108.6(15) . . ?
O3 Zr1 C1 75.13(13) . . ?
O1 Zr1 C1 77.07(13) . . ?
O2 Zr1 C1 74.73(13) . . ?
N1 Zr1 C1 163.67(14) . . ?
O504 Zr1 C1 89.9(4) . . ?
O4 Zr1 C1 85.8(15) . . ?
O3 Zr1 C47 111.22(12) . . ?
O1 Zr1 C47 112.33(12) . . ?
O2 Zr1 C47 95.51(12) . . ?
N1 Zr1 C47 29.56(12) . . ?
O504 Zr1 C47 79.8(3) . . ?
O4 Zr1 C47 83.9(14) . . ?
C1 Zr1 C47 166.62(13) . . ?
C2 O1 Zr1 120.2(2) . . ?
C16 O2 Zr1 114.8(2) . . ?
C16 O2 K1 72.2(2) . . ?
Zr1 O2 K1 120.30(12) . . ?
C30 O3 Zr1 123.7(3) . . ?
C47 N1 Si1 122.9(3) . . ?
C47 N1 Zr1 101.6(2) . . ?
Si1 N1 Zr1 135.5(2) . . ?
C35 C1 C21 117.3(3) . . ?
C35 C1 C7 112.0(3) . . ?
C21 C1 C7 111.1(3) . . ?
C35 C1 Zr1 108.5(3) . . ?
C21 C1 Zr1 101.1(3) . . ?
C7 C1 Zr1 105.6(2) . . ?
O1 C2 C3 122.1(4) . . ?
O1 C2 C7 117.3(4) . . ?
C3 C2 C7 120.5(4) . . ?
O1 C2 K1 115.4(3) . . ?
C3 C2 K1 81.8(3) . . ?
C7 C2 K1 71.8(2) . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 C8 120.8(4) . . ?
C2 C3 C8 121.4(4) . . ?
C4 C3 K1 80.2(2) . . ?
C2 C3 K1 72.2(2) . . ?
C8 C3 K1 117.4(3) . . ?
C3 C4 C5 123.3(4) . . ?
C3 C4 K1 74.8(2) . . ?
C5 C4 K1 76.6(2) . . ?
C6 C5 C4 117.2(4) . . ?
C6 C5 C12 123.0(4) . . ?
C4 C5 C12 119.7(4) . . ?
C6 C5 K1 69.5(2) . . ?
C4 C5 K1 78.5(2) . . ?
C12 C5 K1 121.9(3) . . ?
C5 C6 C7 122.4(4) . . ?
C5 C6 K1 85.1(3) . . ?
C7 C6 K1 72.9(2) . . ?
C6 C7 C2 118.6(4) . . ?
C6 C7 C1 123.5(3) . . ?
C2 C7 C1 117.9(4) . . ?
C6 C7 K1 80.0(2) . . ?
C2 C7 K1 81.1(2) . . ?
C1 C7 K1 108.9(2) . . ?
C10 C8 C3 111.1(4) . . ?
C10 C8 C9 109.5(4) . . ?
C3 C8 C9 109.4(4) . . ?
C10 C8 C11 106.7(4) . . ?
C3 C8 C11 112.9(4) . . ?
C9 C8 C11 107.3(4) . . ?
C15 C12 C14 109.4(5) . . ?
C15 C12 C5 113.1(4) . . ?
C14 C12 C5 110.3(4) . . ?
C15 C12 C13 107.1(5) . . ?
C14 C12 C13 107.1(5) . . ?
C5 C12 C13 109.5(4) . . ?
O2 C16 C17 121.4(4) . . ?
O2 C16 C21 116.8(3) . . ?
C17 C16 C21 121.7(4) . . ?
O2 C16 K1 82.5(2) . . ?
C17 C16 K1 95.3(3) . . ?
C21 C16 K1 94.2(3) . . ?
C18 C17 C16 116.1(4) . . ?
C18 C17 C22 120.9(4) . . ?
C16 C17 C22 123.0(4) . . ?
C18 C17 K1 116.5(3) . . ?
C16 C17 K1 60.7(2) . . ?
C22 C17 K1 94.8(3) . . ?
C19 C18 C17 123.8(4) . . ?
C18 C19 C20 116.9(4) . . ?
C18 C19 C26 121.8(4) . . ?
C20 C19 C26 121.3(4) . . ?
C21 C20 C19 123.2(4) . . ?
C20 C21 C16 117.2(4) . . ?
C20 C21 C1 127.5(4) . . ?
C16 C21 C1 115.2(3) . . ?
C20 C21 K1 119.3(3) . . ?
C16 C21 K1 61.4(2) . . ?
C1 C21 K1 88.9(2) . . ?
C23 C22 C25 108.2(4) . . ?
C23 C22 C17 111.7(4) . . ?
C25 C22 C17 111.6(4) . . ?
C23 C22 C24 105.5(4) . . ?
C25 C22 C24 107.7(4) . . ?
C17 C22 C24 111.9(4) . . ?
C27 C26 C29 109.4(6) . . ?
C27 C26 C19 111.2(5) . . ?
C29 C26 C19 107.8(5) . . ?
C27 C26 C28 107.7(5) . . ?
C29 C26 C28 108.1(6) . . ?
C19 C26 C28 112.4(5) . . ?
O3 C30 C31 122.7(4) . . ?
O3 C30 C35 116.9(4) . . ?
C31 C30 C35 120.5(4) . . ?
C32 C31 C30 117.3(4) . . ?
C32 C31 C36 121.0(4) . . ?
C30 C31 C36 121.5(4) . . ?
C31 C32 C33 124.0(5) . . ?
C34 C33 C32 116.5(5) . . ?
C34 C33 C40 120.8(5) . . ?
C32 C33 C40 122.5(5) . . ?
C33 C34 C35 122.9(4) . . ?
C34 C35 C30 118.7(4) . . ?
C34 C35 C1 126.0(4) . . ?
C30 C35 C1 115.2(4) . . ?
C39 C36 C37 108.6(6) . . ?
C39 C36 C38 106.4(5) . . ?
C37 C36 C38 109.8(5) . . ?
C39 C36 C31 112.4(5) . . ?
C37 C36 C31 108.5(5) . . ?
C38 C36 C31 111.1(4) . . ?
C41 C40 C42 110.4(7) . . ?
C41 C40 C33 109.1(6) . . ?
C42 C40 C33 112.2(5) . . ?
C41 C40 C43 108.6(8) . . ?
C42 C40 C43 105.8(6) . . ?
C33 C40 C43 110.6(5) . . ?
N1 Si1 C46 107.9(2) . . ?
N1 Si1 C45 113.5(2) . . ?
C46 Si1 C45 108.2(3) . . ?
N1 Si1 C44 112.9(2) . . ?
C46 Si1 C44 108.2(3) . . ?
C45 Si1 C44 105.9(3) . . ?
C48 C47 C52 118.5(4) . . ?
C48 C47 N1 120.9(4) . . ?
C52 C47 N1 120.4(4) . . ?
C48 C47 Zr1 106.4(3) . . ?
C52 C47 Zr1 110.7(3) . . ?
N1 C47 Zr1 48.84(19) . . ?
C49 C48 C47 119.3(4) . . ?
C49 C48 C53 119.4(4) . . ?
C47 C48 C53 121.3(4) . . ?
C50 C49 C48 122.8(5) . . ?
C49 C50 C51 117.1(5) . . ?
C49 C50 C55 121.3(6) . . ?
C51 C50 C55 121.6(6) . . ?
C52 C51 C50 123.2(5) . . ?
C51 C52 C47 119.1(4) . . ?
C51 C52 C54 119.4(5) . . ?
C47 C52 C54 121.5(4) . . ?
C59 O4 C56 107.7(15) . . ?
C59 O4 Zr1 127(2) . . ?
C56 O4 Zr1 125(2) . . ?
O4 C56 C57 101.7(18) . . ?
C58 C57 C56 105.5(15) . . ?
C57 C58 C59 102.3(13) . . ?
O4 C59 C58 107.4(13) . . ?
C556 O504 C559 106.6(5) . . ?
C556 O504 Zr1 124.1(7) . . ?
C559 O504 Zr1 127.1(6) . . ?
O504 C556 C557 102.8(7) . . ?
C558 C557 C556 104.0(6) . . ?
C557 C558 C559 103.4(6) . . ?
O504 C559 C558 107.4(6) . . ?
O6 K1 O5 94.7(4) . . ?
O5 K1 O506 92.6(3) . . ?
O6 K1 C7 114.0(4) . . ?
O5 K1 C7 144.07(13) . . ?
O506 K1 C7 115.4(3) . . ?
O6 K1 C16 101.4(5) . . ?
O5 K1 C16 133.16(12) . . ?
O506 K1 C16 103.8(4) . . ?
C7 K1 C16 63.97(11) . . ?
O6 K1 C6 91.5(4) . . ?
O5 K1 C6 141.95(13) . . ?
O506 K1 C6 92.2(4) . . ?
C7 K1 C6 27.04(11) . . ?
C16 K1 C6 81.68(12) . . ?
O6 K1 C2 138.2(4) . . ?
O5 K1 C2 117.73(13) . . ?
O506 K1 C2 138.9(4) . . ?
C7 K1 C2 27.09(11) . . ?
C16 K1 C2 76.13(12) . . ?
C6 K1 C2 46.73(11) . . ?
O6 K1 O2 126.0(5) . . ?
O5 K1 O2 117.43(10) . . ?
O506 K1 O2 128.3(4) . . ?
C7 K1 O2 63.01(10) . . ?
C16 K1 O2 25.29(9) . . ?
C6 K1 O2 87.93(10) . . ?
C2 K1 O2 63.18(10) . . ?
O6 K1 C3 133.5(5) . . ?
O5 K1 C3 97.68(13) . . ?
O506 K1 C3 132.7(5) . . ?
C7 K1 C3 46.95(11) . . ?
C16 K1 C3 102.04(12) . . ?
C6 K1 C3 53.48(11) . . ?
C2 K1 C3 26.02(11) . . ?
O2 K1 C3 86.46(10) . . ?
O6 K1 C5 89.7(5) . . ?
O5 K1 C5 116.99(12) . . ?
O506 K1 C5 89.4(4) . . ?
C7 K1 C5 46.39(11) . . ?
C16 K1 C5 106.87(12) . . ?
C6 K1 C5 25.41(11) . . ?
C2 K1 C5 53.22(11) . . ?
O2 K1 C5 109.30(10) . . ?
C3 K1 C5 45.08(11) . . ?
O6 K1 C4 108.8(6) . . ?
O5 K1 C4 98.60(13) . . ?
O506 K1 C4 107.8(5) . . ?
C7 K1 C4 53.05(12) . . ?
C16 K1 C4 116.64(12) . . ?
C6 K1 C4 44.34(11) . . ?
C2 K1 C4 44.62(12) . . ?
O2 K1 C4 107.78(10) . . ?
C3 K1 C4 25.02(11) . . ?
C5 K1 C4 24.92(11) . . ?
O6 K1 C64 23.3(3) . . ?
O5 K1 C64 71.4(2) . . ?
C7 K1 C64 135.4(3) . . ?
C16 K1 C64 116.9(3) . . ?
C6 K1 C64 110.1(3) . . ?
C2 K1 C64 153.9(3) . . ?
O2 K1 C64 137.2(3) . . ?
C3 K1 C64 135.7(3) . . ?
C5 K1 C64 100.6(3) . . ?
C4 K1 C64 112.1(3) . . ?
C60 O5 C63 109.7(4) . . ?
C60 O5 K1 111.7(3) . . ?
C63 O5 K1 137.4(3) . . ?
O5 C60 C61 105.7(4) . . ?
O5 C60 K1 45.4(2) . . ?
C61 C60 K1 146.2(4) . . ?
C62 C61 C60 103.5(5) . . ?
C61 C62 C63 102.5(4) . . ?
O5 C63 C62 105.8(4) . . ?
C67 O6 C64 109.8(12) . . ?
C67 O6 K1 136.9(11) . . ?
C64 O6 K1 113.1(10) . . ?
O6 C64 C65 100.3(10) . . ?
O6 C64 K1 43.6(8) . . ?
C65 C64 K1 133.4(10) . . ?
C66 C65 C64 112.5(10) . . ?
C65 C66 C67 102.8(10) . . ?
O6 C67 C66 105.5(10) . . ?
C567 O506 C564 108.9(10) . . ?
C567 O506 K1 113.7(12) . . ?
C564 O506 K1 121.3(12) . . ?
O506 C564 C565 105.4(10) . . ?
C566 C565 C564 110.9(10) . . ?
C565 C566 C567 105.9(10) . . ?
O506 C567 C566 107.5(10) . . ?
O506 C567 K1 44.6(9) . . ?
C566 C567 K1 129.5(11) . . ?
C72 C71 C75 119.5(13) . 5_576 ?
C72 C72 C71 119.4(16) 5_576 . ?
C72 C72 C73 125.4(17) 5_576 . ?
C71 C72 C73 115.3(11) . . ?
C74 C73 C72 116.6(12) . . ?
C73 C74 C75 120.7(12) . . ?
C74 C75 C71 118.1(13) . 5_576 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O1 C2 C3 -164.6(3) . . . . ?
Zr1 O1 C2 C7 13.5(5) . . . . ?
Zr1 O1 C2 K1 -68.2(3) . . . . ?
O1 C2 C3 C4 -176.9(4) . . . . ?
C7 C2 C3 C4 5.0(6) . . . . ?
K1 C2 C3 C4 68.2(4) . . . . ?
O1 C2 C3 C8 3.2(6) . . . . ?
C7 C2 C3 C8 -174.9(4) . . . . ?
K1 C2 C3 C8 -111.8(4) . . . . ?
O1 C2 C3 K1 114.9(4) . . . . ?
C7 C2 C3 K1 -63.2(3) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C8 C3 C4 C5 178.4(4) . . . . ?
K1 C3 C4 C5 62.2(4) . . . . ?
C2 C3 C4 K1 -63.7(4) . . . . ?
C8 C3 C4 K1 116.2(4) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
K1 C4 C5 C6 59.6(3) . . . . ?
C3 C4 C5 C12 178.3(4) . . . . ?
K1 C4 C5 C12 -120.3(4) . . . . ?
C3 C4 C5 K1 -61.4(4) . . . . ?
C4 C5 C6 C7 1.8(6) . . . . ?
C12 C5 C6 C7 -178.4(4) . . . . ?
K1 C5 C6 C7 66.2(4) . . . . ?
C4 C5 C6 K1 -64.4(4) . . . . ?
C12 C5 C6 K1 115.4(4) . . . . ?
C5 C6 C7 C2 1.6(6) . . . . ?
K1 C6 C7 C2 74.1(3) . . . . ?
C5 C6 C7 C1 -178.7(4) . . . . ?
K1 C6 C7 C1 -106.2(4) . . . . ?
C5 C6 C7 K1 -72.5(4) . . . . ?
O1 C2 C7 C6 176.8(3) . . . . ?
C3 C2 C7 C6 -5.1(6) . . . . ?
K1 C2 C7 C6 -73.5(3) . . . . ?
O1 C2 C7 C1 -3.0(5) . . . . ?
C3 C2 C7 C1 175.2(4) . . . . ?
K1 C2 C7 C1 106.8(3) . . . . ?
O1 C2 C7 K1 -109.8(3) . . . . ?
C3 C2 C7 K1 68.4(4) . . . . ?
C35 C1 C7 C6 -68.6(5) . . . . ?
C21 C1 C7 C6 64.7(5) . . . . ?
Zr1 C1 C7 C6 173.5(3) . . . . ?
C35 C1 C7 C2 111.1(4) . . . . ?
C21 C1 C7 C2 -115.6(4) . . . . ?
Zr1 C1 C7 C2 -6.8(4) . . . . ?
C35 C1 C7 K1 -159.1(3) . . . . ?
C21 C1 C7 K1 -25.8(4) . . . . ?
Zr1 C1 C7 K1 83.0(2) . . . . ?
C4 C3 C8 C10 118.0(5) . . . . ?
C2 C3 C8 C10 -62.1(6) . . . . ?
K1 C3 C8 C10 -147.1(3) . . . . ?
C4 C3 C8 C9 -121.1(5) . . . . ?
C2 C3 C8 C9 58.8(6) . . . . ?
K1 C3 C8 C9 -26.2(5) . . . . ?
C4 C3 C8 C11 -1.8(6) . . . . ?
C2 C3 C8 C11 178.1(4) . . . . ?
K1 C3 C8 C11 93.1(4) . . . . ?
C6 C5 C12 C15 2.3(7) . . . . ?
C4 C5 C12 C15 -177.9(5) . . . . ?
K1 C5 C12 C15 87.2(5) . . . . ?
C6 C5 C12 C14 125.2(5) . . . . ?
C4 C5 C12 C14 -54.9(6) . . . . ?
K1 C5 C12 C14 -149.8(4) . . . . ?
C6 C5 C12 C13 -117.2(5) . . . . ?
C4 C5 C12 C13 62.7(5) . . . . ?
K1 C5 C12 C13 -32.2(5) . . . . ?
Zr1 O2 C16 C17 -152.5(3) . . . . ?
K1 O2 C16 C17 91.6(4) . . . . ?
Zr1 O2 C16 C21 24.8(5) . . . . ?
K1 O2 C16 C21 -91.0(3) . . . . ?
Zr1 O2 C16 K1 115.82(17) . . . . ?
O2 C16 C17 C18 168.4(4) . . . . ?
C21 C16 C17 C18 -8.8(6) . . . . ?
K1 C16 C17 C18 -107.2(4) . . . . ?
O2 C16 C17 C22 -8.8(7) . . . . ?
C21 C16 C17 C22 173.9(4) . . . . ?
K1 C16 C17 C22 75.6(4) . . . . ?
O2 C16 C17 K1 -84.4(4) . . . . ?
C21 C16 C17 K1 98.3(4) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C22 C17 C18 C19 177.1(4) . . . . ?
K1 C17 C18 C19 -68.8(5) . . . . ?
C17 C18 C19 C20 6.2(7) . . . . ?
C17 C18 C19 C26 -172.8(5) . . . . ?
C18 C19 C20 C21 -3.4(7) . . . . ?
C26 C19 C20 C21 175.6(5) . . . . ?
C19 C20 C21 C16 -5.0(6) . . . . ?
C19 C20 C21 C1 179.6(4) . . . . ?
C19 C20 C21 K1 65.8(5) . . . . ?
O2 C16 C21 C20 -166.0(4) . . . . ?
C17 C16 C21 C20 11.4(6) . . . . ?
K1 C16 C21 C20 110.3(3) . . . . ?
O2 C16 C21 C1 9.9(5) . . . . ?
C17 C16 C21 C1 -172.7(4) . . . . ?
K1 C16 C21 C1 -73.8(3) . . . . ?
O2 C16 C21 K1 83.7(3) . . . . ?
C17 C16 C21 K1 -98.9(4) . . . . ?
C35 C1 C21 C20 24.2(6) . . . . ?
C7 C1 C21 C20 -106.4(5) . . . . ?
Zr1 C1 C21 C20 141.9(4) . . . . ?
C35 C1 C21 C16 -151.2(4) . . . . ?
C7 C1 C21 C16 78.2(4) . . . . ?
Zr1 C1 C21 C16 -33.5(4) . . . . ?
C35 C1 C21 K1 151.3(3) . . . . ?
C7 C1 C21 K1 20.7(3) . . . . ?
Zr1 C1 C21 K1 -90.99(16) . . . . ?
C18 C17 C22 C23 129.1(5) . . . . ?
C16 C17 C22 C23 -53.8(6) . . . . ?
K1 C17 C22 C23 4.1(4) . . . . ?
C18 C17 C22 C25 -109.8(5) . . . . ?
C16 C17 C22 C25 67.4(6) . . . . ?
K1 C17 C22 C25 125.3(3) . . . . ?
C18 C17 C22 C24 11.0(6) . . . . ?
C16 C17 C22 C24 -171.9(4) . . . . ?
K1 C17 C22 C24 -114.0(4) . . . . ?
C18 C19 C26 C27 -131.8(6) . . . . ?
C20 C19 C26 C27 49.2(7) . . . . ?
C18 C19 C26 C29 108.2(6) . . . . ?
C20 C19 C26 C29 -70.8(7) . . . . ?
C18 C19 C26 C28 -10.9(8) . . . . ?
C20 C19 C26 C28 170.1(6) . . . . ?
Zr1 O3 C30 C31 174.9(4) . . . . ?
Zr1 O3 C30 C35 -4.9(6) . . . . ?
O3 C30 C31 C32 -179.8(5) . . . . ?
C35 C30 C31 C32 0.0(8) . . . . ?
O3 C30 C31 C36 4.7(8) . . . . ?
C35 C30 C31 C36 -175.5(5) . . . . ?
C30 C31 C32 C33 -0.2(9) . . . . ?
C36 C31 C32 C33 175.4(6) . . . . ?
C31 C32 C33 C34 -0.8(9) . . . . ?
C31 C32 C33 C40 -176.4(6) . . . . ?
C32 C33 C34 C35 2.0(8) . . . . ?
C40 C33 C34 C35 177.6(6) . . . . ?
C33 C34 C35 C30 -2.1(7) . . . . ?
C33 C34 C35 C1 -178.8(5) . . . . ?
O3 C30 C35 C34 -179.1(4) . . . . ?
C31 C30 C35 C34 1.1(7) . . . . ?
O3 C30 C35 C1 -2.1(6) . . . . ?
C31 C30 C35 C1 178.1(4) . . . . ?
C21 C1 C35 C34 -63.0(6) . . . . ?
C7 C1 C35 C34 67.2(5) . . . . ?
Zr1 C1 C35 C34 -176.6(4) . . . . ?
C21 C1 C35 C30 120.3(4) . . . . ?
C7 C1 C35 C30 -109.5(4) . . . . ?
Zr1 C1 C35 C30 6.7(4) . . . . ?
C32 C31 C36 C39 6.6(9) . . . . ?
C30 C31 C36 C39 -178.0(6) . . . . ?
C32 C31 C36 C37 -113.5(6) . . . . ?
C30 C31 C36 C37 61.9(7) . . . . ?
C32 C31 C36 C38 125.8(6) . . . . ?
C30 C31 C36 C38 -58.9(7) . . . . ?
C34 C33 C40 C41 -79.4(8) . . . . ?
C32 C33 C40 C41 96.0(8) . . . . ?
C34 C33 C40 C42 157.9(6) . . . . ?
C32 C33 C40 C42 -26.7(10) . . . . ?
C34 C33 C40 C43 40.0(9) . . . . ?
C32 C33 C40 C43 -144.6(7) . . . . ?
C47 N1 Si1 C46 -156.3(4) . . . . ?
Zr1 N1 Si1 C46 22.4(4) . . . . ?
C47 N1 Si1 C45 83.8(4) . . . . ?
Zr1 N1 Si1 C45 -97.5(4) . . . . ?
C47 N1 Si1 C44 -36.8(5) . . . . ?
Zr1 N1 Si1 C44 142.0(3) . . . . ?
Si1 N1 C47 C48 -95.9(5) . . . . ?
Zr1 N1 C47 C48 85.0(4) . . . . ?
Si1 N1 C47 C52 87.3(5) . . . . ?
Zr1 N1 C47 C52 -91.8(4) . . . . ?
Si1 N1 C47 Zr1 179.1(4) . . . . ?
C52 C47 C48 C49 1.0(6) . . . . ?
N1 C47 C48 C49 -175.9(4) . . . . ?
Zr1 C47 C48 C49 -124.5(4) . . . . ?
C52 C47 C48 C53 -179.8(4) . . . . ?
N1 C47 C48 C53 3.4(6) . . . . ?
Zr1 C47 C48 C53 54.8(5) . . . . ?
C47 C48 C49 C50 -1.2(7) . . . . ?
C53 C48 C49 C50 179.5(5) . . . . ?
C48 C49 C50 C51 0.3(8) . . . . ?
C48 C49 C50 C55 177.8(5) . . . . ?
C49 C50 C51 C52 0.8(8) . . . . ?
C55 C50 C51 C52 -176.6(5) . . . . ?
C50 C51 C52 C47 -1.0(8) . . . . ?
C50 C51 C52 C54 177.2(5) . . . . ?
C48 C47 C52 C51 0.1(6) . . . . ?
N1 C47 C52 C51 177.0(4) . . . . ?
Zr1 C47 C52 C51 123.4(4) . . . . ?
C48 C47 C52 C54 -178.1(4) . . . . ?
N1 C47 C52 C54 -1.2(6) . . . . ?
Zr1 C47 C52 C54 -54.8(5) . . . . ?
C59 O4 C56 C57 30(5) . . . . ?
Zr1 O4 C56 C57 -149(4) . . . . ?
O4 C56 C57 C58 -40(4) . . . . ?
C56 C57 C58 C59 33(3) . . . . ?
C56 O4 C59 C58 -11(5) . . . . ?
Zr1 O4 C59 C58 169(4) . . . . ?
C57 C58 C59 O4 -14(4) . . . . ?
C559 O504 C556 C557 -30.5(12) . . . . ?
Zr1 O504 C556 C557 165.4(8) . . . . ?
O504 C556 C557 C558 40.2(10) . . . . ?
C556 C557 C558 C559 -33.8(9) . . . . ?
C556 O504 C559 C558 9.9(13) . . . . ?
Zr1 O504 C559 C558 173.4(9) . . . . ?
C557 C558 C559 O504 15.2(11) . . . . ?
C63 O5 C60 C61 -10.6(6) . . . . ?
K1 O5 C60 C61 159.3(4) . . . . ?
C63 O5 C60 K1 -169.9(5) . . . . ?
O5 C60 C61 C62 29.2(6) . . . . ?
K1 C60 C61 C62 56.2(9) . . . . ?
C60 C61 C62 C63 -35.5(6) . . . . ?
C60 O5 C63 C62 -12.0(6) . . . . ?
K1 O5 C63 C62 -178.0(4) . . . . ?
C61 C62 C63 O5 29.7(6) . . . . ?
C67 O6 C64 C65 -30(2) . . . . ?
K1 O6 C64 C65 145.4(12) . . . . ?
C67 O6 C64 K1 -176(3) . . . . ?
O6 C64 C65 C66 22(2) . . . . ?
K1 C64 C65 C66 55(2) . . . . ?
C64 C65 C66 C67 -6(2) . . . . ?
C64 O6 C67 C66 28(3) . . . . ?
K1 O6 C67 C66 -146.0(18) . . . . ?
C65 C66 C67 O6 -13(2) . . . . ?
C567 O506 C564 C565 -12(2) . . . . ?
K1 O506 C564 C565 122.6(13) . . . . ?
O506 C564 C565 C566 11(2) . . . . ?
C564 C565 C566 C567 -5(2) . . . . ?
C564 O506 C567 C566 10(3) . . . . ?
K1 O506 C567 C566 -129.0(13) . . . . ?
C564 O506 C567 K1 139(2) . . . . ?
C565 C566 C567 O506 -3(2) . . . . ?
C565 C566 C567 K1 -48(2) . . . . ?
C75 C71 C72 C72 5(2) 5_576 . . 5_576 ?
C75 C71 C72 C73 -175.6(11) 5_576 . . . ?
C72 C72 C73 C74 5(2) 5_576 . . . ?
C71 C72 C73 C74 -174.3(11) . . . . ?
C72 C73 C74 C75 -6.4(18) . . . . ?
C73 C74 C75 C71 2.4(19) . . . 5_576 ?

_refine_diff_density_max         1.114
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.084

_shelxl_version_number           2013-4

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1478666'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-06-10 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         'C65 H90 K2 O5 Zr, 0.5(C5 H12), 0.5(C4 H8 O)'
_chemical_formula_sum            'C69.50 H100 K2 O5.50 Zr'
_chemical_formula_weight         1192.91

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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                   22.405(4)
_cell_length_b                   17.330(3)
_cell_length_c                   35.658(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.581(2)
_cell_angle_gamma                90
_cell_volume                     13780(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    18662
_cell_measurement_theta_min      3.0034
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       Chip
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             5112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.326
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9105
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotationg Anode'
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'

_diffrn_measurement_method       dtproprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            148879
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.998
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             31474
_reflns_number_gt                26351
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrystalClear (Rigaku Inc., 2009)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1454P)²+35.1542P] 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         31474
_refine_ls_number_parameters     1478
_refine_ls_number_restraints     670
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2563
_refine_ls_wR_factor_gt          0.2401
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.003
_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
Zr1 Zr 0.66745(2) 0.72386(2) 0.21588(2) 0.02822(11) Uani 1 1 d . . . . .
O1 O 0.62871(12) 0.84065(16) 0.21144(8) 0.0307(6) Uani 1 1 d . . . . .
O2 O 0.75681(12) 0.75543(17) 0.21447(8) 0.0322(6) Uani 1 1 d . . . . .
O3 O 0.58883(12) 0.68211(17) 0.18492(8) 0.0329(6) Uani 1 1 d . . . . .
C1 C 0.67547(17) 0.7638(2) 0.15482(11) 0.0307(8) Uani 1 1 d . . . . .
C2 C 0.7025(2) 0.5973(3) 0.23206(13) 0.0388(10) Uani 1 1 d . . . . .
H2A H 0.6724 0.5607 0.2202 0.047 Uiso 1 1 calc R U . . .
H2B H 0.7397 0.5894 0.2196 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6555(2) 0.7536(3) 0.27919(12) 0.0415(10) Uani 1 1 d . . . . .
H3A H 0.6122 0.7622 0.2810 0.050 Uiso 1 1 calc R U . . .
H3B H 0.6670 0.7071 0.2944 0.050 Uiso 1 1 calc R U . . .
C4 C 0.60808(17) 0.8652(2) 0.17669(11) 0.0290(8) Uani 1 1 d . . . . .
C5 C 0.63067(18) 0.8276(2) 0.14555(11) 0.0302(8) Uani 1 1 d . . . . .
C6 C 0.6108(2) 0.8505(3) 0.10887(12) 0.0375(9) Uani 1 1 d . . . . .
H6 H 0.6255 0.8246 0.0882 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5699(2) 0.9109(3) 0.10194(13) 0.0432(11) Uani 1 1 d . . . . .
C8 C 0.5477(2) 0.9457(3) 0.13302(13) 0.0396(10) Uani 1 1 d . . . . .
H8 H 0.5195 0.9864 0.1286 0.047 Uiso 1 1 calc R U . . .
C9 C 0.56476(18) 0.9242(2) 0.17034(12) 0.0334(9) Uani 1 1 d . . . . .
C10 C 0.53577(18) 0.9622(2) 0.20306(12) 0.0354(9) Uani 1 1 d . . . . .
C11 C 0.58376(19) 1.0030(3) 0.22948(13) 0.0393(10) Uani 1 1 d . . . . .
H11A H 0.5991 1.0477 0.2166 0.059 Uiso 1 1 calc R U . . .
H11B H 0.6167 0.9672 0.2366 0.059 Uiso 1 1 calc R U . . .
H11C H 0.5661 1.0203 0.2521 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5042(2) 0.8993(3) 0.22439(14) 0.0456(11) Uani 1 1 d . . . . .
H12A H 0.5334 0.8596 0.2332 0.068 Uiso 1 1 calc R U . . .
H12B H 0.4721 0.8760 0.2075 0.068 Uiso 1 1 calc R U . . .
H12C H 0.4871 0.9225 0.2460 0.068 Uiso 1 1 calc R U . . .
C13 C 0.4887(2) 1.0233(3) 0.18969(15) 0.0484(12) Uani 1 1 d . . . . .
H13A H 0.4707 1.0443 0.2115 0.073 Uiso 1 1 calc R U . . .
H13B H 0.4574 0.9995 0.1723 0.073 Uiso 1 1 calc R U . . .
H13C H 0.5080 1.0650 0.1767 0.073 Uiso 1 1 calc R U . . .
C14 C 0.5497(4) 0.9419(6) 0.0626(3) 0.0609(16) Uani 0.702(6) 1 d D U P A 1
C15 C 0.4821(4) 0.9357(6) 0.0550(2) 0.0697(19) Uani 0.702(6) 1 d D U P A 1
H15A H 0.4700 0.8816 0.0568 0.105 Uiso 0.702(6) 1 calc R U P A 1
H15B H 0.4694 0.9552 0.0297 0.105 Uiso 0.702(6) 1 calc R U P A 1
H15C H 0.4631 0.9663 0.0737 0.105 Uiso 0.702(6) 1 calc R U P A 1
C16 C 0.5681(5) 1.0265(5) 0.0600(2) 0.0728(19) Uani 0.702(6) 1 d D U P A 1
H16A H 0.5481 1.0569 0.0783 0.109 Uiso 0.702(6) 1 calc R U P A 1
H16B H 0.5562 1.0459 0.0346 0.109 Uiso 0.702(6) 1 calc R U P A 1
H16C H 0.6116 1.0310 0.0655 0.109 Uiso 0.702(6) 1 calc R U P A 1
C17 C 0.5785(4) 0.8973(5) 0.0320(2) 0.0613(18) Uani 0.702(6) 1 d D U P A 1
H17A H 0.6218 0.9067 0.0346 0.092 Uiso 0.702(6) 1 calc R U P A 1
H17B H 0.5612 0.9145 0.0072 0.092 Uiso 0.702(6) 1 calc R U P A 1
H17C H 0.5710 0.8420 0.0349 0.092 Uiso 0.702(6) 1 calc R U P A 1
C514 C 0.5529(9) 0.9358(12) 0.0606(8) 0.065(2) Uani 0.298(6) 1 d D U P A 2
C515 C 0.5047(9) 0.9974(12) 0.0580(6) 0.067(3) Uani 0.298(6) 1 d D U P A 2
H51A H 0.4701 0.9790 0.0703 0.101 Uiso 0.298(6) 1 calc R U P A 2
H51B H 0.4923 1.0085 0.0314 0.101 Uiso 0.298(6) 1 calc R U P A 2
H51C H 0.5206 1.0444 0.0706 0.101 Uiso 0.298(6) 1 calc R U P A 2
C516 C 0.6095(8) 0.9663(12) 0.0447(6) 0.069(3) Uani 0.298(6) 1 d D U P A 2
H51D H 0.5993 0.9849 0.0189 0.103 Uiso 0.298(6) 1 calc R U P A 2
H51E H 0.6391 0.9247 0.0446 0.103 Uiso 0.298(6) 1 calc R U P A 2
H51F H 0.6263 1.0089 0.0605 0.103 Uiso 0.298(6) 1 calc R U P A 2
C517 C 0.5320(10) 0.8668(11) 0.0354(6) 0.070(3) Uani 0.298(6) 1 d D U P A 2
H51G H 0.5045 0.8346 0.0485 0.106 Uiso 0.298(6) 1 calc R U P A 2
H51H H 0.5669 0.8360 0.0301 0.106 Uiso 0.298(6) 1 calc R U P A 2
H51I H 0.5113 0.8857 0.0117 0.106 Uiso 0.298(6) 1 calc R U P A 2
C18 C 0.78018(17) 0.7758(2) 0.18189(11) 0.0295(8) Uani 1 1 d . . . . .
C19 C 0.73900(18) 0.7866(2) 0.14988(11) 0.0301(8) Uani 1 1 d . . . . .
C20 C 0.7597(2) 0.8122(3) 0.11639(12) 0.0367(9) Uani 1 1 d . . . . .
H20 H 0.7317 0.8210 0.0950 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8204(2) 0.8253(3) 0.11351(12) 0.0377(9) Uani 1 1 d . . . . .
C22 C 0.86009(19) 0.8115(3) 0.14503(12) 0.0363(9) Uani 1 1 d . . . . .
H22 H 0.9017 0.8188 0.1430 0.044 Uiso 1 1 calc R U . . .
C23 C 0.84230(18) 0.7873(2) 0.17993(12) 0.0337(9) Uani 1 1 d . . . . .
C24 C 0.88942(18) 0.7713(3) 0.21321(13) 0.0362(9) Uani 1 1 d . . . . .
C25 C 0.8857(2) 0.6861(3) 0.22364(16) 0.0499(12) Uani 1 1 d . . . . .
H25A H 0.8452 0.6742 0.2300 0.075 Uiso 1 1 calc R U . . .
H25B H 0.9147 0.6751 0.2454 0.075 Uiso 1 1 calc R U . . .
H25C H 0.8950 0.6543 0.2022 0.075 Uiso 1 1 calc R U . . .
C26 C 0.8777(2) 0.8213(3) 0.24717(14) 0.0453(11) Uani 1 1 d . . . . .
H26A H 0.8789 0.8759 0.2402 0.068 Uiso 1 1 calc R U . . .
H26B H 0.9085 0.8110 0.2680 0.068 Uiso 1 1 calc R U . . .
H26C H 0.8381 0.8089 0.2551 0.068 Uiso 1 1 calc R U . . .
C27 C 0.9538(2) 0.7874(3) 0.20410(15) 0.0498(12) Uani 1 1 d . . . . .
H27A H 0.9631 0.7550 0.1829 0.075 Uiso 1 1 calc R U . . .
H27B H 0.9818 0.7755 0.2262 0.075 Uiso 1 1 calc R U . . .
H27C H 0.9577 0.8419 0.1974 0.075 Uiso 1 1 calc R U . . .
C28 C 0.8440(5) 0.8473(7) 0.0763(4) 0.0571(17) Uani 0.610(7) 1 d D U P B 1
C29 C 0.8823(5) 0.9194(6) 0.0817(2) 0.0595(19) Uani 0.610(7) 1 d D U P B 1
H29A H 0.8571 0.9631 0.0876 0.089 Uiso 0.610(7) 1 calc R U P B 1
H29B H 0.9009 0.9303 0.0585 0.089 Uiso 0.610(7) 1 calc R U P B 1
H29C H 0.9137 0.9114 0.1024 0.089 Uiso 0.610(7) 1 calc R U P B 1
C30 C 0.8826(5) 0.7807(6) 0.0639(3) 0.068(2) Uani 0.610(7) 1 d D U P B 1
H30A H 0.9217 0.7814 0.0789 0.102 Uiso 0.610(7) 1 calc R U P B 1
H30B H 0.8884 0.7867 0.0371 0.102 Uiso 0.610(7) 1 calc R U P B 1
H30C H 0.8625 0.7316 0.0677 0.102 Uiso 0.610(7) 1 calc R U P B 1
C31 C 0.7933(4) 0.8631(7) 0.0454(2) 0.069(2) Uani 0.610(7) 1 d D U P B 1
H31A H 0.7711 0.8153 0.0393 0.104 Uiso 0.610(7) 1 calc R U P B 1
H31B H 0.8103 0.8822 0.0228 0.104 Uiso 0.610(7) 1 calc R U P B 1
H31C H 0.7661 0.9020 0.0542 0.104 Uiso 0.610(7) 1 calc R U P B 1
C528 C 0.8427(8) 0.8505(10) 0.0751(7) 0.059(2) Uani 0.390(7) 1 d D U P B 2
C529 C 0.9094(6) 0.8688(11) 0.0783(4) 0.065(2) Uani 0.390(7) 1 d D U P B 2
H52A H 0.9323 0.8213 0.0835 0.098 Uiso 0.390(7) 1 calc R U P B 2
H52B H 0.9189 0.9057 0.0989 0.098 Uiso 0.390(7) 1 calc R U P B 2
H52C H 0.9198 0.8913 0.0546 0.098 Uiso 0.390(7) 1 calc R U P B 2
C530 C 0.8292(7) 0.7866(9) 0.0458(4) 0.064(2) Uani 0.390(7) 1 d D U P B 2
H53A H 0.8436 0.8023 0.0219 0.096 Uiso 0.390(7) 1 calc R U P B 2
H53B H 0.7859 0.7776 0.0421 0.096 Uiso 0.390(7) 1 calc R U P B 2
H53C H 0.8496 0.7390 0.0547 0.096 Uiso 0.390(7) 1 calc R U P B 2
C531 C 0.8072(7) 0.9217(9) 0.0594(4) 0.067(2) Uani 0.390(7) 1 d D U P B 2
H53D H 0.8155 0.9655 0.0766 0.100 Uiso 0.390(7) 1 calc R U P B 2
H53E H 0.7642 0.9101 0.0573 0.100 Uiso 0.390(7) 1 calc R U P B 2
H53F H 0.8194 0.9348 0.0346 0.100 Uiso 0.390(7) 1 calc R U P B 2
C32 C 0.61066(17) 0.6459(2) 0.15482(11) 0.0313(8) Uani 1 1 d . . . . .
C33 C 0.65750(17) 0.6860(2) 0.13823(11) 0.0296(8) Uani 1 1 d . . . . .
C34 C 0.68595(18) 0.6482(2) 0.11039(11) 0.0303(8) Uani 1 1 d . . . . .
H34 H 0.7184 0.6731 0.1001 0.036 Uiso 1 1 calc R U . . .
C35 C 0.66850(19) 0.5754(3) 0.09718(11) 0.0348(9) Uani 1 1 d . . . . .
C36 C 0.62010(19) 0.5406(2) 0.11213(11) 0.0345(9) Uani 1 1 d . . . . .
H36 H 0.6068 0.4919 0.1024 0.041 Uiso 1 1 calc R U . . .
C37 C 0.58976(19) 0.5738(2) 0.14097(12) 0.0340(9) Uani 1 1 d . . . . .
C38 C 0.5376(2) 0.5310(3) 0.15697(14) 0.0428(10) Uani 1 1 d . . . . .
C39 C 0.5561(2) 0.5053(3) 0.19736(15) 0.0506(12) Uani 1 1 d . . . . .
H39A H 0.5911 0.4714 0.1978 0.076 Uiso 1 1 calc R U . . .
H39B H 0.5228 0.4775 0.2071 0.076 Uiso 1 1 calc R U . . .
H39C H 0.5661 0.5507 0.2131 0.076 Uiso 1 1 calc R U . . .
C40 C 0.4821(2) 0.5840(3) 0.15714(17) 0.0554(14) Uani 1 1 d . . . . .
H40A H 0.4913 0.6269 0.1746 0.083 Uiso 1 1 calc R U . . .
H40B H 0.4483 0.5543 0.1652 0.083 Uiso 1 1 calc R U . . .
H40C H 0.4714 0.6043 0.1317 0.083 Uiso 1 1 calc R U . . .
C41 C 0.5184(3) 0.4589(3) 0.13381(17) 0.0580(14) Uani 1 1 d . . . . .
H41A H 0.5087 0.4734 0.1074 0.087 Uiso 1 1 calc R U . . .
H41B H 0.4831 0.4359 0.1436 0.087 Uiso 1 1 calc R U . . .
H41C H 0.5513 0.4214 0.1357 0.087 Uiso 1 1 calc R U . . .
C42 C 0.7006(2) 0.5391(3) 0.06506(12) 0.0417(10) Uani 1 1 d D . . . .
C43 C 0.6871(3) 0.5874(4) 0.02943(14) 0.0606(15) Uani 1 1 d D . . . .
H43A H 0.7071 0.5646 0.0089 0.091 Uiso 1 1 calc R U . . .
H43B H 0.7017 0.6402 0.0341 0.091 Uiso 1 1 calc R U . . .
H43C H 0.6437 0.5885 0.0225 0.091 Uiso 1 1 calc R U . . .
C44 C 0.6807(3) 0.4562(3) 0.05701(17) 0.0656(16) Uani 1 1 d D . . . .
H44A H 0.6913 0.4244 0.0794 0.098 Uiso 1 1 calc R U . . .
H44B H 0.7007 0.4360 0.0358 0.098 Uiso 1 1 calc R U . . .
H44C H 0.6371 0.4548 0.0506 0.098 Uiso 1 1 calc R U . . .
C45 C 0.7684(2) 0.5380(3) 0.07606(15) 0.0543(13) Uani 1 1 d D . . . .
H45A H 0.7771 0.5079 0.0992 0.081 Uiso 1 1 calc R U . . .
H45B H 0.7829 0.5910 0.0803 0.081 Uiso 1 1 calc R U . . .
H45C H 0.7886 0.5145 0.0557 0.081 Uiso 1 1 calc R U . . .
C46 C 0.71559(18) 0.5732(2) 0.27146(13) 0.0357(9) Uani 1 1 d . . . . .
C47 C 0.6736(2) 0.5343(3) 0.29128(15) 0.0444(11) Uani 1 1 d . . . . .
H47 H 0.6341 0.5277 0.2794 0.053 Uiso 1 1 calc R U . . .
C48 C 0.6866(2) 0.5053(3) 0.32708(15) 0.0493(12) Uani 1 1 d . . . . .
H48 H 0.6567 0.4783 0.3390 0.059 Uiso 1 1 calc R U . . .
C49 C 0.7431(3) 0.5154(3) 0.34567(15) 0.0529(13) Uani 1 1 d . . . . .
H49 H 0.7526 0.4946 0.3702 0.064 Uiso 1 1 calc R U . . .
C50 C 0.7856(2) 0.5562(3) 0.32807(15) 0.0525(12) Uani 1 1 d . . . . .
H50 H 0.8243 0.5645 0.3408 0.063 Uiso 1 1 calc R U . . .
C51 C 0.7719(2) 0.5854(3) 0.29166(14) 0.0408(10) Uani 1 1 d . . . . .
H51 H 0.8014 0.6142 0.2803 0.049 Uiso 1 1 calc R U . . .
C52 C 0.6878(2) 0.8195(3) 0.29753(11) 0.0361(9) Uani 1 1 d . . . . .
C53 C 0.7490(2) 0.8149(3) 0.30951(13) 0.0461(11) Uani 1 1 d . . . . .
H53 H 0.7692 0.7671 0.3075 0.055 Uiso 1 1 calc R U . . .
C54 C 0.7813(2) 0.8786(4) 0.32438(15) 0.0566(14) Uani 1 1 d . . . . .
H54 H 0.8230 0.8737 0.3320 0.068 Uiso 1 1 calc R U . . .
C55 C 0.7532(3) 0.9488(3) 0.32815(14) 0.0551(13) Uani 1 1 d . . . . .
H55 H 0.7750 0.9923 0.3383 0.066 Uiso 1 1 calc R U . . .
C56 C 0.6922(2) 0.9543(3) 0.31677(13) 0.0468(11) Uani 1 1 d . . . . .
H56 H 0.6722 1.0023 0.3190 0.056 Uiso 1 1 calc R U . . .
C57 C 0.6601(2) 0.8909(3) 0.30230(12) 0.0392(10) Uani 1 1 d . . . . .
H57 H 0.6183 0.8960 0.2954 0.047 Uiso 1 1 calc R U . . .
K1 K 0.73652(4) 0.91097(6) 0.23134(3) 0.0383(2) Uani 1 1 d . . . . .
K2 K 0.50271(5) 0.76594(7) 0.13758(3) 0.0485(3) Uani 1 1 d . . . . .
O4 O 0.38887(18) 0.8062(3) 0.12143(13) 0.0725(11) Uani 1 1 d D U . . .
C58 C 0.3393(3) 0.7566(4) 0.1095(2) 0.0708(15) Uani 1 1 d D U . . .
H58A H 0.3242 0.7308 0.1315 0.085 Uiso 1 1 calc R U . . .
H58B H 0.3517 0.7165 0.0921 0.085 Uiso 1 1 calc R U . . .
C59 C 0.2927(4) 0.8058(4) 0.0905(3) 0.100(2) Uani 1 1 d D U . . .
H59A H 0.2535 0.7957 0.1002 0.120 Uiso 1 1 calc R U . . .
H59B H 0.2887 0.7959 0.0630 0.120 Uiso 1 1 calc R U . . .
C60 C 0.3118(4) 0.8870(4) 0.0984(3) 0.098(2) Uani 1 1 d D U . . .
H60A H 0.3230 0.9125 0.0753 0.118 Uiso 1 1 calc R U . . .
H60B H 0.2793 0.9169 0.1085 0.118 Uiso 1 1 calc R U . . .
C61 C 0.3646(3) 0.8807(4) 0.1270(2) 0.0747(16) Uani 1 1 d D U . . .
H61A H 0.3944 0.9213 0.1231 0.090 Uiso 1 1 calc R U . . .
H61B H 0.3522 0.8856 0.1528 0.090 Uiso 1 1 calc R U . . .
O5 O 0.4770(5) 0.6744(8) 0.0714(3) 0.078(2) Uani 0.407(7) 1 d D U P C 1
C62 C 0.5239(7) 0.6594(15) 0.0477(8) 0.080(3) Uani 0.407(7) 1 d D U P C 1
H62A H 0.5636 0.6625 0.0625 0.096 Uiso 0.407(7) 1 calc R U P C 1
H62B H 0.5227 0.6977 0.0270 0.096 Uiso 0.407(7) 1 calc R U P C 1
C63 C 0.5135(7) 0.5814(11) 0.0325(6) 0.088(3) Uani 0.407(7) 1 d D U P C 1
H63A H 0.5346 0.5423 0.0491 0.106 Uiso 0.407(7) 1 calc R U P C 1
H63B H 0.5269 0.5770 0.0070 0.106 Uiso 0.407(7) 1 calc R U P C 1
C64 C 0.4468(7) 0.5724(12) 0.0314(6) 0.099(3) Uani 0.407(7) 1 d D U P C 1
H64A H 0.4277 0.5794 0.0054 0.118 Uiso 0.407(7) 1 calc R U P C 1
H64B H 0.4365 0.5203 0.0403 0.118 Uiso 0.407(7) 1 calc R U P C 1
C65 C 0.4258(6) 0.6321(11) 0.0565(5) 0.092(3) Uani 0.407(7) 1 d D U P C 1
H65A H 0.3967 0.6668 0.0423 0.110 Uiso 0.407(7) 1 calc R U P C 1
H65B H 0.4059 0.6079 0.0772 0.110 Uiso 0.407(7) 1 calc R U P C 1
O505 O 0.4920(4) 0.7250(6) 0.0627(2) 0.073(2) Uani 0.593(7) 1 d D U P C 2
C562 C 0.5356(5) 0.6733(11) 0.0496(5) 0.080(2) Uani 0.593(7) 1 d D U P C 2
H56A H 0.5590 0.6482 0.0712 0.096 Uiso 0.593(7) 1 calc R U P C 2
H56B H 0.5636 0.7018 0.0348 0.096 Uiso 0.593(7) 1 calc R U P C 2
C563 C 0.5024(6) 0.6152(9) 0.0259(4) 0.094(3) Uani 0.593(7) 1 d D U P C 2
H56C H 0.5038 0.5644 0.0386 0.113 Uiso 0.593(7) 1 calc R U P C 2
H56D H 0.5195 0.6098 0.0014 0.113 Uiso 0.593(7) 1 calc R U P C 2
C564 C 0.4398(6) 0.6449(8) 0.0203(4) 0.100(3) Uani 0.593(7) 1 d D U P C 2
H56E H 0.4244 0.6429 -0.0066 0.120 Uiso 0.593(7) 1 calc R U P C 2
H56F H 0.4131 0.6138 0.0349 0.120 Uiso 0.593(7) 1 calc R U P C 2
C565 C 0.4427(5) 0.7260(7) 0.0340(3) 0.086(2) Uani 0.593(7) 1 d D U P C 2
H56G H 0.4502 0.7621 0.0135 0.103 Uiso 0.593(7) 1 calc R U P C 2
H56H H 0.4051 0.7409 0.0445 0.103 Uiso 0.593(7) 1 calc R U P C 2
Zr2 Zr 1.15985(2) 1.33952(2) 0.20620(2) 0.02804(11) Uani 1 1 d . . . . .
O6 O 1.07906(12) 1.37497(16) 0.17527(8) 0.0317(6) Uani 1 1 d . . . . .
O7 O 1.24985(12) 1.31253(16) 0.20427(8) 0.0309(6) Uani 1 1 d . . . . .
O8 O 1.12470(12) 1.22042(15) 0.20418(7) 0.0297(6) Uani 1 1 d . . . . .
C66 C 1.16758(17) 1.2943(2) 0.14573(11) 0.0292(8) Uani 1 1 d . . . . .
C67 C 1.1929(2) 1.4677(3) 0.22161(13) 0.0390(10) Uani 1 1 d . . . . .
H67A H 1.2291 1.4769 0.2083 0.047 Uiso 1 1 calc R U . . .
H67B H 1.1615 1.5031 0.2103 0.047 Uiso 1 1 calc R U . . .
C68 C 1.1486(2) 1.3135(3) 0.27001(12) 0.0377(9) Uani 1 1 d . . . . .
H68A H 1.1585 1.3616 0.2843 0.045 Uiso 1 1 calc R U . . .
H68B H 1.1055 1.3033 0.2719 0.045 Uiso 1 1 calc R U . . .
C69 C 1.10446(17) 1.4132(2) 0.14714(11) 0.0313(8) Uani 1 1 d . . . . .
C70 C 1.15219(17) 1.3746(2) 0.13152(11) 0.0288(8) Uani 1 1 d . . . . .
C71 C 1.18591(17) 1.4157(2) 0.10731(11) 0.0298(8) Uani 1 1 d . . . . .
H71 H 1.2191 1.3911 0.0977 0.036 Uiso 1 1 calc R U . . .
C72 C 1.17262(18) 1.4912(2) 0.09675(11) 0.0320(8) Uani 1 1 d . . . . .
C73 C 1.12257(18) 1.5256(2) 0.11036(11) 0.0329(8) Uani 1 1 d . . . . .
H73 H 1.1121 1.5766 0.1024 0.040 Uiso 1 1 calc R U . . .
C74 C 1.08669(18) 1.4883(2) 0.13540(11) 0.0332(9) Uani 1 1 d . . . . .
C75 C 1.0324(2) 1.5300(3) 0.14963(12) 0.0374(9) Uani 1 1 d . . . . .
C76 C 1.0457(2) 1.5552(3) 0.19069(14) 0.0469(11) Uani 1 1 d . . . . .
H76A H 1.0791 1.5919 0.1928 0.070 Uiso 1 1 calc R U . . .
H76B H 1.0564 1.5100 0.2064 0.070 Uiso 1 1 calc R U . . .
H76C H 1.0100 1.5799 0.1992 0.070 Uiso 1 1 calc R U . . .
C77 C 0.9763(2) 1.4771(3) 0.14609(16) 0.0512(13) Uani 1 1 d . . . . .
H77A H 0.9415 1.5064 0.1529 0.077 Uiso 1 1 calc R U . . .
H77B H 0.9833 1.4329 0.1631 0.077 Uiso 1 1 calc R U . . .
H77C H 0.9688 1.4588 0.1201 0.077 Uiso 1 1 calc R U . . .
C78 C 1.0146(2) 1.6028(3) 0.12624(16) 0.0525(13) Uani 1 1 d . . . . .
H78A H 1.0470 1.6409 0.1297 0.079 Uiso 1 1 calc R U . . .
H78B H 0.9779 1.6248 0.1347 0.079 Uiso 1 1 calc R U . . .
H78C H 1.0076 1.5890 0.0995 0.079 Uiso 1 1 calc R U . . .
C79 C 1.2091(2) 1.5333(3) 0.06873(12) 0.0381(9) Uani 1 1 d . . . . .
C80 C 1.2763(2) 1.5193(3) 0.07828(17) 0.0575(14) Uani 1 1 d . . . . .
H80A H 1.2884 1.5372 0.1040 0.086 Uiso 1 1 calc R U . . .
H80B H 1.2988 1.5477 0.0605 0.086 Uiso 1 1 calc R U . . .
H80C H 1.2848 1.4640 0.0765 0.086 Uiso 1 1 calc R U . . .
C81 C 1.1892(3) 1.5024(3) 0.02896(13) 0.0516(12) Uani 1 1 d . . . . .
H81A H 1.1975 1.4469 0.0280 0.077 Uiso 1 1 calc R U . . .
H81B H 1.2114 1.5292 0.0105 0.077 Uiso 1 1 calc R U . . .
H81C H 1.1462 1.5114 0.0231 0.077 Uiso 1 1 calc R U . . .
C82 C 1.1989(3) 1.6206(3) 0.06835(14) 0.0491(12) Uani 1 1 d . . . . .
H82A H 1.1573 1.6317 0.0588 0.074 Uiso 1 1 calc R U . . .
H82B H 1.2260 1.6452 0.0520 0.074 Uiso 1 1 calc R U . . .
H82C H 1.2068 1.6409 0.0940 0.074 Uiso 1 1 calc R U . . .
C83 C 1.27266(17) 1.2858(2) 0.17267(11) 0.0292(8) Uani 1 1 d . . . . .
C84 C 1.23144(17) 1.2699(2) 0.14141(11) 0.0285(8) Uani 1 1 d . . . . .
C85 C 1.25135(18) 1.2361(2) 0.10970(11) 0.0338(9) Uani 1 1 d . . . . .
H85 H 1.2229 1.2237 0.0891 0.041 Uiso 1 1 calc R U . . .
C86 C 1.3111(2) 1.2198(3) 0.10706(12) 0.0372(9) Uani 1 1 d . . . . .
C87 C 1.35174(19) 1.2408(3) 0.13768(12) 0.0362(9) Uani 1 1 d . . . . .
H87 H 1.3933 1.2323 0.1359 0.043 Uiso 1 1 calc R U . . .
C88 C 1.33442(18) 1.2737(2) 0.17066(12) 0.0331(9) Uani 1 1 d . . . . .
C89 C 1.38205(19) 1.2984(3) 0.20290(13) 0.0412(10) Uani 1 1 d . . . . .
C90 C 1.3714(2) 1.2588(4) 0.24003(13) 0.0540(14) Uani 1 1 d . . . . .
H90A H 1.3333 1.2765 0.2483 0.081 Uiso 1 1 calc R U . . .
H90B H 1.4042 1.2716 0.2592 0.081 Uiso 1 1 calc R U . . .
H90C H 1.3699 1.2028 0.2363 0.081 Uiso 1 1 calc R U . . .
C91 C 1.3778(2) 1.3858(3) 0.20691(17) 0.0586(15) Uani 1 1 d . . . . .
H91A H 1.3867 1.4104 0.1833 0.088 Uiso 1 1 calc R U . . .
H91B H 1.4069 1.4032 0.2275 0.088 Uiso 1 1 calc R U . . .
H91C H 1.3373 1.3999 0.2125 0.088 Uiso 1 1 calc R U . . .
C92 C 1.4461(2) 1.2797(4) 0.19400(15) 0.0534(13) Uani 1 1 d . . . . .
H92A H 1.4507 1.2237 0.1919 0.080 Uiso 1 1 calc R U . . .
H92B H 1.4748 1.2993 0.2143 0.080 Uiso 1 1 calc R U . . .
H92C H 1.4537 1.3042 0.1702 0.080 Uiso 1 1 calc R U . . .
C93 C 1.3342(3) 1.1849(4) 0.07147(15) 0.0577(13) Uani 1 1 d . U . . .
C94 C 1.2839(3) 1.1476(6) 0.0461(2) 0.104(2) Uani 1 1 d . U . . .
H94A H 1.3010 1.1172 0.0266 0.156 Uiso 1 1 calc R U . . .
H94B H 1.2577 1.1878 0.0342 0.156 Uiso 1 1 calc R U . . .
H94C H 1.2606 1.1137 0.0611 0.156 Uiso 1 1 calc R U . . .
C95 C 1.3667(4) 1.2480(5) 0.0513(2) 0.100(2) Uani 1 1 d . U . . .
H95A H 1.3992 1.2693 0.0686 0.150 Uiso 1 1 calc R U . . .
H95B H 1.3382 1.2891 0.0432 0.150 Uiso 1 1 calc R U . . .
H95C H 1.3833 1.2259 0.0293 0.150 Uiso 1 1 calc R U . . .
C96 C 1.3782(3) 1.1194(4) 0.08158(19) 0.0780(18) Uani 1 1 d . U . . .
H96A H 1.4142 1.1400 0.0960 0.117 Uiso 1 1 calc R U . . .
H96B H 1.3895 1.0951 0.0584 0.117 Uiso 1 1 calc R U . . .
H96C H 1.3594 1.0810 0.0968 0.117 Uiso 1 1 calc R U . . .
C97 C 1.10215(17) 1.1943(2) 0.16996(11) 0.0285(8) Uani 1 1 d . . . . .
C98 C 1.12196(17) 1.2315(2) 0.13777(11) 0.0299(8) Uani 1 1 d . . . . .
C99 C 1.10071(18) 1.2053(2) 0.10164(11) 0.0321(8) Uani 1 1 d . . . . .
H99 H 1.1145 1.2298 0.0803 0.038 Uiso 1 1 calc R U . . .
C100 C 1.06024(19) 1.1447(3) 0.09614(12) 0.0353(9) Uani 1 1 d . . . . .
C101 C 1.03971(18) 1.1118(2) 0.12834(12) 0.0338(9) Uani 1 1 d . . . . .
H101 H 1.0113 1.0711 0.1250 0.041 Uiso 1 1 calc R U . . .
C102 C 1.05845(17) 1.1352(2) 0.16531(11) 0.0314(8) Uani 1 1 d . . . . .
C103 C 1.03154(18) 1.0979(2) 0.19895(12) 0.0337(9) Uani 1 1 d . . . . .
C104 C 1.0023(2) 1.1613(3) 0.22090(13) 0.0425(10) Uani 1 1 d . . . . .
H10A H 1.0324 1.2003 0.2292 0.064 Uiso 1 1 calc R U . . .
H10B H 0.9860 1.1386 0.2429 0.064 Uiso 1 1 calc R U . . .
H10C H 0.9698 1.1855 0.2046 0.064 Uiso 1 1 calc R U . . .
C105 C 1.08097(19) 1.0573(3) 0.22461(13) 0.0392(10) Uani 1 1 d . . . . .
H10D H 1.0964 1.0133 0.2112 0.059 Uiso 1 1 calc R U . . .
H10E H 1.0644 1.0389 0.2474 0.059 Uiso 1 1 calc R U . . .
H10F H 1.1137 1.0937 0.2316 0.059 Uiso 1 1 calc R U . . .
C106 C 0.9841(2) 1.0374(3) 0.18711(14) 0.0457(11) Uani 1 1 d . . . . .
H10G H 0.9506 1.0618 0.1718 0.069 Uiso 1 1 calc R U . . .
H10H H 0.9695 1.0144 0.2096 0.069 Uiso 1 1 calc R U . . .
H10I H 1.0017 0.9972 0.1723 0.069 Uiso 1 1 calc R U . . .
C107 C 1.0408(3) 1.1127(4) 0.05650(14) 0.0604(13) Uani 1 1 d . U . . .
C108 C 1.0243(5) 1.1755(5) 0.0290(2) 0.110(2) Uani 1 1 d . U . . .
H10J H 1.0264 1.1561 0.0034 0.165 Uiso 1 1 calc R U . . .
H10K H 1.0522 1.2187 0.0337 0.165 Uiso 1 1 calc R U . . .
H10L H 0.9834 1.1930 0.0319 0.165 Uiso 1 1 calc R U . . .
C109 C 1.1001(4) 1.0818(5) 0.0405(2) 0.098(2) Uani 1 1 d . U . . .
H10M H 1.1179 1.0410 0.0570 0.146 Uiso 1 1 calc R U . . .
H10N H 1.1288 1.1243 0.0395 0.146 Uiso 1 1 calc R U . . .
H10O H 1.0902 1.0611 0.0151 0.146 Uiso 1 1 calc R U . . .
C110 C 0.9973(4) 1.0514(5) 0.0555(2) 0.103(2) Uani 1 1 d . U . . .
H11D H 0.9587 1.0722 0.0615 0.155 Uiso 1 1 calc R U . . .
H11E H 1.0109 1.0119 0.0740 0.155 Uiso 1 1 calc R U . . .
H11F H 0.9927 1.0284 0.0302 0.155 Uiso 1 1 calc R U . . .
C111 C 1.2076(2) 1.4926(2) 0.26073(13) 0.0374(9) Uani 1 1 d . . . . .
C112 C 1.2643(2) 1.4785(3) 0.28054(14) 0.0421(10) Uani 1 1 d . . . . .
H112 H 1.2939 1.4521 0.2682 0.051 Uiso 1 1 calc R U . . .
C113 C 1.2779(2) 1.5022(3) 0.31745(15) 0.0511(12) Uani 1 1 d . . . . .
H113 H 1.3163 1.4913 0.3301 0.061 Uiso 1 1 calc R U . . .
C114 C 1.2356(3) 1.5420(3) 0.33629(14) 0.0507(12) Uani 1 1 d . . . . .
H114 H 1.2453 1.5597 0.3614 0.061 Uiso 1 1 calc R U . . .
C115 C 1.1797(2) 1.5552(3) 0.31799(15) 0.0490(12) Uani 1 1 d . . . . .
H115 H 1.1501 1.5809 0.3308 0.059 Uiso 1 1 calc R U . . .
C116 C 1.1658(2) 1.5312(3) 0.28090(14) 0.0430(11) Uani 1 1 d . . . . .
H116 H 1.1269 1.5414 0.2688 0.052 Uiso 1 1 calc R U . . .
C117 C 1.1823(2) 1.2510(3) 0.28982(12) 0.0388(10) Uani 1 1 d . . . . .
C118 C 1.2435(2) 1.2601(3) 0.30294(13) 0.0443(11) Uani 1 1 d . . . . .
H118 H 1.2623 1.3086 0.3002 0.053 Uiso 1 1 calc R U . . .
C119 C 1.2768(2) 1.1989(4) 0.31984(14) 0.0541(13) Uani 1 1 d . . . . .
H119 H 1.3177 1.2067 0.3286 0.065 Uiso 1 1 calc R U . . .
C120 C 1.2514(3) 1.1280(3) 0.32397(14) 0.0560(14) Uani 1 1 d . . . . .
H120 H 1.2746 1.0867 0.3352 0.067 Uiso 1 1 calc R U . . .
C121 C 1.1917(3) 1.1171(3) 0.31165(13) 0.0486(12) Uani 1 1 d . . . . .
H121 H 1.1739 1.0678 0.3141 0.058 Uiso 1 1 calc R U . . .
C122 C 1.1572(2) 1.1780(3) 0.29552(12) 0.0400(10) Uani 1 1 d . . . . .
H122 H 1.1158 1.1698 0.2882 0.048 Uiso 1 1 calc R U . . .
K3 K 1.23581(4) 1.15835(5) 0.22755(3) 0.0377(2) Uani 1 1 d . . . . .
K4 K 0.99465(4) 1.29192(6) 0.12942(3) 0.0438(2) Uani 1 1 d . . . . .
O9 O 0.88097(18) 1.2577(3) 0.10702(14) 0.0734(12) Uani 1 1 d . U . . .
C123 C 0.8544(3) 1.1871(4) 0.1153(2) 0.0762(17) Uani 1 1 d . U . . .
H512 H 0.8622 1.1757 0.1425 0.091 Uiso 1 1 calc R U . . .
H513 H 0.8716 1.1449 0.1010 0.091 Uiso 1 1 calc R U . . .
C124 C 0.7910(3) 1.1926(5) 0.1049(3) 0.105(2) Uani 1 1 d . U . . .
H612 H 0.7685 1.1911 0.1274 0.125 Uiso 1 1 calc R U . . .
H613 H 0.7769 1.1500 0.0877 0.125 Uiso 1 1 calc R U . . .
C125 C 0.7831(3) 1.2703(5) 0.0850(3) 0.103(2) Uani 1 1 d . U . . .
H12E H 0.7825 1.2641 0.0574 0.124 Uiso 1 1 calc R U . . .
H12F H 0.7454 1.2956 0.0908 0.124 Uiso 1 1 calc R U . . .
C126 C 0.8343(3) 1.3143(4) 0.0998(2) 0.0672(14) Uani 1 1 d . U . . .
H12G H 0.8453 1.3529 0.0812 0.081 Uiso 1 1 calc R U . . .
H12H H 0.8263 1.3412 0.1233 0.081 Uiso 1 1 calc R U . . .
O10 O 0.98944(17) 1.3573(2) 0.05849(10) 0.0592(10) Uani 1 1 d . . . . .
C127 C 0.9419(3) 1.3626(4) 0.02867(16) 0.0670(16) Uani 1 1 d . . . . .
H12I H 0.9183 1.4102 0.0312 0.080 Uiso 1 1 calc R U . . .
H12J H 0.9148 1.3175 0.0291 0.080 Uiso 1 1 calc R U . . .
C128 C 0.9722(3) 1.3640(4) -0.00779(16) 0.0679(17) Uani 1 1 d . . . . .
H12K H 0.9720 1.3120 -0.0194 0.081 Uiso 1 1 calc R U . . .
H12L H 0.9518 1.4006 -0.0261 0.081 Uiso 1 1 calc R U . . .
C129 C 1.0359(3) 1.3902(4) 0.00446(15) 0.0604(14) Uani 1 1 d . . . . .
H12M H 1.0454 1.4385 -0.0085 0.073 Uiso 1 1 calc R U . . .
H12N H 1.0653 1.3501 -0.0010 0.073 Uiso 1 1 calc R U . . .
C130 C 1.0365(3) 1.4029(4) 0.04631(16) 0.0645(16) Uani 1 1 d . . . . .
H13D H 1.0755 1.3870 0.0594 0.077 Uiso 1 1 calc R U . . .
H13E H 1.0298 1.4581 0.0518 0.077 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O2 2.081(3) . ?
Zr1 O3 2.113(3) . ?
Zr1 O1 2.202(3) . ?
Zr1 C1 2.308(4) . ?
Zr1 C3 2.356(4) . ?
Zr1 C2 2.382(4) . ?
Zr1 C32 2.765(4) . ?
Zr1 C33 2.833(4) . ?
Zr1 K1 3.6123(12) . ?
O1 C4 1.348(5) . ?
O1 K1 2.737(3) . ?
O2 C18 1.366(5) . ?
O2 K1 2.809(3) . ?
O3 C32 1.374(5) . ?
O3 K2 2.837(3) . ?
C1 C5 1.508(6) . ?
C1 C19 1.504(5) . ?
C1 C33 1.511(6) . ?
C2 C46 1.468(6) . ?
C3 C52 1.471(6) . ?
C4 C9 1.413(5) . ?
C4 C5 1.423(5) . ?
C4 K2 3.136(4) . ?
C4 K1 3.408(4) . ?
C5 C6 1.398(6) . ?
C5 K2 3.047(4) . ?
C6 C7 1.397(6) . ?
C6 K2 3.090(5) . ?
C7 C8 1.396(6) . ?
C7 C14 1.530(13) . ?
C7 C514 1.55(3) . ?
C7 K2 3.250(5) . ?
C8 C9 1.399(6) . ?
C8 K2 3.284(5) . ?
C9 C10 1.538(6) . ?
C9 K2 3.241(4) . ?
C10 C13 1.537(6) . ?
C10 C11 1.532(6) . ?
C10 C12 1.539(6) . ?
C14 C15 1.517(11) . ?
C14 C16 1.527(11) . ?
C14 C17 1.528(10) . ?
C514 C515 1.513(16) . ?
C514 C516 1.534(16) . ?
C514 C517 1.542(15) . ?
C18 C19 1.408(6) . ?
C18 C23 1.414(5) . ?
C18 K1 3.145(4) . ?
C19 C20 1.395(6) . ?
C20 C21 1.393(6) . ?
C21 C22 1.384(6) . ?
C21 C28 1.523(17) . ?
C21 C528 1.56(3) . ?
C22 C23 1.407(6) . ?
C23 C24 1.535(6) . ?
C24 C27 1.535(6) . ?
C24 C26 1.532(6) . ?
C24 C25 1.526(6) . ?
C28 C29 1.518(12) . ?
C28 C30 1.533(12) . ?
C28 C31 1.529(12) . ?
C528 C529 1.520(15) . ?
C528 C530 1.533(15) . ?
C528 C531 1.543(15) . ?
C32 C37 1.407(6) . ?
C32 C33 1.434(6) . ?
C32 K2 3.204(4) . ?
C33 C34 1.394(5) . ?
C34 C35 1.389(6) . ?
C35 C36 1.391(6) . ?
C35 C42 1.545(6) . ?
C36 C37 1.409(6) . ?
C37 C38 1.540(6) . ?
C38 C39 1.525(7) . ?
C38 C40 1.547(7) . ?
C38 C41 1.535(6) . ?
C42 C43 1.527(6) . ?
C42 C44 1.524(7) . ?
C42 C45 1.532(6) . ?
C46 C47 1.403(6) . ?
C46 C51 1.407(6) . ?
C46 K1 3.014(4) 2_645 ?
C47 C48 1.377(7) . ?
C47 K1 3.097(5) 2_645 ?
C48 C49 1.381(8) . ?
C48 K1 3.267(5) 2_645 ?
C49 C50 1.384(8) . ?
C49 K1 3.357(5) 2_645 ?
C50 C51 1.399(7) . ?
C50 K1 3.296(6) 2_645 ?
C51 K1 3.133(5) 2_645 ?
C52 C57 1.403(6) . ?
C52 C53 1.398(7) . ?
C52 K1 3.127(4) . ?
C53 C54 1.396(8) . ?
C54 C55 1.384(8) . ?
C54 K1 3.418(5) . ?
C55 C56 1.390(8) . ?
C55 K1 3.498(5) . ?
C56 C57 1.385(7) . ?
C56 K1 3.379(5) . ?
K1 C46 3.014(4) 2_655 ?
K1 C47 3.097(5) 2_655 ?
K1 C51 3.133(5) 2_655 ?
K1 C48 3.267(5) 2_655 ?
K1 C50 3.296(6) 2_655 ?
K1 C49 3.357(5) 2_655 ?
K2 O4 2.653(4) . ?
K2 O505 2.752(7) . ?
K2 O5 2.855(11) . ?
O4 C61 1.422(7) . ?
O4 C58 1.436(7) . ?
C58 C59 1.464(9) . ?
C59 C60 1.490(10) . ?
C60 C61 1.487(9) . ?
O5 C65 1.420(14) . ?
O5 C62 1.435(15) . ?
C62 C63 1.468(15) . ?
C63 C64 1.500(16) . ?
C64 C65 1.475(16) . ?
O505 C565 1.431(11) . ?
O505 C562 1.435(12) . ?
C562 C563 1.470(13) . ?
C563 C564 1.490(13) . ?
C564 C565 1.487(14) . ?
Zr2 O7 2.078(3) . ?
Zr2 O6 2.117(3) . ?
Zr2 O8 2.208(3) . ?
Zr2 C66 2.316(4) . ?
Zr2 C68 2.357(4) . ?
Zr2 C67 2.389(4) . ?
Zr2 C69 2.664(4) . ?
Zr2 C70 2.721(4) . ?
Zr2 K3 3.6169(11) . ?
O6 C69 1.371(5) . ?
O6 K4 2.779(3) . ?
O7 C83 1.363(5) . ?
O7 K3 2.825(3) . ?
O8 C97 1.353(5) . ?
O8 K3 2.765(3) . ?
C66 C98 1.501(5) . ?
C66 C70 1.510(6) . ?
C66 C84 1.514(5) . ?
C67 C111 1.467(6) . ?
C68 C117 1.464(6) . ?
C69 C74 1.412(6) . ?
C69 C70 1.420(5) . ?
C69 K4 3.251(4) . ?
C70 C71 1.397(5) . ?
C71 C72 1.386(6) . ?
C72 C73 1.398(6) . ?
C72 C79 1.535(6) . ?
C73 C74 1.415(6) . ?
C74 C75 1.542(6) . ?
C75 C76 1.529(6) . ?
C75 C78 1.544(6) . ?
C75 C77 1.550(7) . ?
C79 C80 1.531(7) . ?
C79 C82 1.531(7) . ?
C79 C81 1.541(6) . ?
C83 C84 1.404(6) . ?
C83 C88 1.408(6) . ?
C83 K3 3.115(4) . ?
C84 C85 1.385(5) . ?
C85 C86 1.381(6) . ?
C86 C87 1.400(6) . ?
C86 C93 1.540(6) . ?
C87 C88 1.395(6) . ?
C88 C89 1.551(6) . ?
C89 C92 1.535(6) . ?
C89 C91 1.525(7) . ?
C89 C90 1.531(7) . ?
C93 C96 1.523(8) . ?
C93 C95 1.530(10) . ?
C93 C94 1.519(9) . ?
C97 C102 1.415(6) . ?
C97 C98 1.424(5) . ?
C97 K4 3.175(4) . ?
C97 K3 3.518(4) . ?
C98 C99 1.405(6) . ?
C98 K4 3.026(4) . ?
C99 C100 1.388(6) . ?
C100 C101 1.399(6) . ?
C100 C107 1.541(6) . ?
C100 K4 3.227(4) . ?
C101 C102 1.404(6) . ?
C102 C103 1.536(6) . ?
C102 K4 3.272(4) . ?
C103 C106 1.522(6) . ?
C103 C104 1.532(6) . ?
C103 C105 1.537(6) . ?
C107 C110 1.440(9) . ?
C107 C108 1.487(10) . ?
C107 C109 1.590(10) . ?
C111 C116 1.405(6) . ?
C111 C112 1.412(6) . ?
C111 K3 3.152(4) 2_755 ?
C112 C113 1.384(7) . ?
C112 K3 3.129(5) 2_755 ?
C113 C114 1.397(7) . ?
C113 K3 3.146(5) 2_755 ?
C114 C115 1.374(8) . ?
C114 K3 3.153(5) 2_755 ?
C115 C116 1.392(7) . ?
C115 K3 3.165(5) 2_755 ?
C116 K3 3.151(5) 2_755 ?
C117 C122 1.407(7) . ?
C117 C118 1.414(7) . ?
C117 K3 3.076(4) . ?
C118 C119 1.398(7) . ?
C119 C120 1.368(8) . ?
C119 K3 3.403(5) . ?
C120 C121 1.380(8) . ?
C120 K3 3.462(5) . ?
C121 C122 1.398(7) . ?
C121 K3 3.325(5) . ?
K3 C112 3.129(5) 2_745 ?
K3 C113 3.146(5) 2_745 ?
K3 C114 3.153(5) 2_745 ?
K3 C116 3.151(5) 2_745 ?
K3 C111 3.152(4) 2_745 ?
K3 C115 3.165(5) 2_745 ?
K4 O9 2.661(4) . ?
K4 O10 2.763(4) . ?
O9 C123 1.404(8) . ?
O9 C126 1.439(7) . ?
C123 C124 1.436(9) . ?
C124 C125 1.524(11) . ?
C125 C126 1.434(10) . ?
O10 C130 1.418(7) . ?
O10 C127 1.432(6) . ?
C127 C128 1.524(8) . ?
C128 C129 1.521(8) . ?
C129 C130 1.507(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
O2 Zr1 O3 146.34(11) . . ?
O2 Zr1 O1 97.47(11) . . ?
O3 Zr1 O1 88.54(11) . . ?
O2 Zr1 C1 74.63(12) . . ?
O3 Zr1 C1 75.36(13) . . ?
O1 Zr1 C1 73.90(12) . . ?
O2 Zr1 C3 99.48(14) . . ?
O3 Zr1 C3 114.14(14) . . ?
O1 Zr1 C3 77.71(14) . . ?
C1 Zr1 C3 149.84(16) . . ?
O2 Zr1 C2 87.28(14) . . ?
O3 Zr1 C2 92.86(14) . . ?
O1 Zr1 C2 169.22(13) . . ?
C1 Zr1 C2 116.79(15) . . ?
C3 Zr1 C2 91.99(16) . . ?
O2 Zr1 C32 118.66(11) . . ?
O3 Zr1 C32 28.97(10) . . ?
O1 Zr1 C32 104.16(11) . . ?
C1 Zr1 C32 58.40(13) . . ?
C3 Zr1 C32 140.81(15) . . ?
C2 Zr1 C32 81.75(14) . . ?
O2 Zr1 C33 91.24(11) . . ?
O3 Zr1 C33 55.10(11) . . ?
O1 Zr1 C33 98.60(10) . . ?
C1 Zr1 C33 32.17(13) . . ?
C3 Zr1 C33 169.01(15) . . ?
C2 Zr1 C33 90.94(14) . . ?
C32 Zr1 C33 29.65(11) . . ?
O2 Zr1 K1 50.85(8) . . ?
O3 Zr1 K1 135.23(8) . . ?
O1 Zr1 K1 49.14(7) . . ?
C1 Zr1 K1 78.65(10) . . ?
C3 Zr1 K1 75.17(12) . . ?
C2 Zr1 K1 131.56(12) . . ?
C32 Zr1 K1 135.75(9) . . ?
C33 Zr1 K1 110.41(8) . . ?
C4 O1 Zr1 117.0(2) . . ?
C4 O1 K1 108.2(2) . . ?
Zr1 O1 K1 93.38(10) . . ?
C18 O2 Zr1 122.5(2) . . ?
C18 O2 K1 91.0(2) . . ?
Zr1 O2 K1 94.07(10) . . ?
C32 O3 Zr1 102.9(2) . . ?
C32 O3 K2 92.4(2) . . ?
Zr1 O3 K2 128.29(13) . . ?
C5 C1 C19 113.6(3) . . ?
C5 C1 C33 114.9(3) . . ?
C19 C1 C33 114.0(3) . . ?
C5 C1 Zr1 108.4(2) . . ?
C19 C1 Zr1 110.5(3) . . ?
C33 C1 Zr1 93.4(2) . . ?
C46 C2 Zr1 121.7(3) . . ?
C52 C3 Zr1 119.9(3) . . ?
O1 C4 C9 123.0(4) . . ?
O1 C4 C5 117.2(3) . . ?
C9 C4 C5 119.9(4) . . ?
O1 C4 K2 114.3(2) . . ?
C9 C4 K2 81.4(2) . . ?
C5 C4 K2 73.2(2) . . ?
O1 C4 K1 49.70(18) . . ?
C9 C4 K1 116.9(3) . . ?
C5 C4 K1 102.0(2) . . ?
K2 C4 K1 159.89(14) . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 C1 123.9(4) . . ?
C4 C5 C1 116.4(3) . . ?
C6 C5 K2 78.6(3) . . ?
C4 C5 K2 80.2(2) . . ?
C1 C5 K2 111.3(2) . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 K2 75.1(2) . . ?
C7 C6 K2 83.8(3) . . ?
C8 C7 C6 117.5(4) . . ?
C8 C7 C14 118.7(5) . . ?
C6 C7 C14 123.8(5) . . ?
C8 C7 C514 124.1(8) . . ?
C6 C7 C514 118.4(8) . . ?
C8 C7 K2 79.0(3) . . ?
C6 C7 K2 70.9(3) . . ?
C14 C7 K2 121.6(5) . . ?
C514 C7 K2 120.5(8) . . ?
C7 C8 C9 123.7(4) . . ?
C7 C8 K2 76.3(3) . . ?
C9 C8 K2 75.9(3) . . ?
C8 C9 C4 117.7(4) . . ?
C8 C9 C10 120.7(4) . . ?
C4 C9 C10 121.5(4) . . ?
C8 C9 K2 79.4(3) . . ?
C4 C9 K2 73.1(2) . . ?
C10 C9 K2 116.0(3) . . ?
C13 C10 C11 107.0(4) . . ?
C13 C10 C9 112.8(4) . . ?
C11 C10 C9 110.0(3) . . ?
C13 C10 C12 107.9(4) . . ?
C11 C10 C12 110.6(4) . . ?
C9 C10 C12 108.6(3) . . ?
C15 C14 C16 109.1(8) . . ?
C15 C14 C7 109.8(8) . . ?
C16 C14 C7 109.5(8) . . ?
C15 C14 C17 108.7(8) . . ?
C16 C14 C17 108.0(8) . . ?
C7 C14 C17 111.6(7) . . ?
C515 C514 C516 110.2(17) . . ?
C515 C514 C517 109.7(17) . . ?
C516 C514 C517 105.5(16) . . ?
C515 C514 C7 111.4(16) . . ?
C516 C514 C7 108.2(16) . . ?
C517 C514 C7 111.7(16) . . ?
O2 C18 C19 116.6(3) . . ?
O2 C18 C23 122.6(4) . . ?
C19 C18 C23 120.7(4) . . ?
O2 C18 K1 63.25(19) . . ?
C19 C18 K1 98.1(2) . . ?
C23 C18 K1 106.5(3) . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 C1 125.5(4) . . ?
C18 C19 C1 115.0(3) . . ?
C21 C20 C19 121.5(4) . . ?
C22 C21 C20 117.8(4) . . ?
C22 C21 C28 120.0(5) . . ?
C20 C21 C28 121.9(5) . . ?
C22 C21 C528 121.6(7) . . ?
C20 C21 C528 120.5(7) . . ?
C21 C22 C23 123.7(4) . . ?
C22 C23 C18 116.8(4) . . ?
C22 C23 C24 120.3(4) . . ?
C18 C23 C24 122.8(4) . . ?
C27 C24 C26 107.6(4) . . ?
C27 C24 C25 107.6(4) . . ?
C26 C24 C25 109.7(4) . . ?
C27 C24 C23 113.2(4) . . ?
C26 C24 C23 110.5(4) . . ?
C25 C24 C23 108.3(4) . . ?
C29 C28 C21 109.6(9) . . ?
C29 C28 C30 109.2(10) . . ?
C21 C28 C30 108.5(9) . . ?
C29 C28 C31 108.3(10) . . ?
C21 C28 C31 112.2(9) . . ?
C30 C28 C31 109.0(10) . . ?
C529 C528 C530 109.2(15) . . ?
C529 C528 C531 109.2(15) . . ?
C530 C528 C531 105.7(14) . . ?
C529 C528 C21 112.8(13) . . ?
C530 C528 C21 109.7(13) . . ?
C531 C528 C21 110.1(13) . . ?
O3 C32 C37 123.3(4) . . ?
O3 C32 C33 115.5(3) . . ?
C37 C32 C33 121.2(4) . . ?
O3 C32 Zr1 48.17(17) . . ?
C37 C32 Zr1 145.3(3) . . ?
C33 C32 Zr1 77.8(2) . . ?
O3 C32 K2 62.21(19) . . ?
C37 C32 K2 106.9(3) . . ?
C33 C32 K2 100.1(2) . . ?
Zr1 C32 K2 96.59(12) . . ?
C34 C33 C32 118.0(4) . . ?
C34 C33 C1 125.1(4) . . ?
C32 C33 C1 116.7(3) . . ?
C34 C33 Zr1 143.8(3) . . ?
C32 C33 Zr1 72.6(2) . . ?
C1 C33 Zr1 54.4(2) . . ?
C35 C34 C33 122.3(4) . . ?
C34 C35 C36 117.9(4) . . ?
C34 C35 C42 119.0(4) . . ?
C36 C35 C42 123.0(4) . . ?
C35 C36 C37 123.5(4) . . ?
C36 C37 C32 116.8(4) . . ?
C36 C37 C38 120.7(4) . . ?
C32 C37 C38 122.5(4) . . ?
C37 C38 C39 110.2(4) . . ?
C37 C38 C40 110.8(4) . . ?
C39 C38 C40 108.3(4) . . ?
C37 C38 C41 112.1(4) . . ?
C39 C38 C41 107.9(4) . . ?
C40 C38 C41 107.6(4) . . ?
C43 C42 C44 109.2(4) . . ?
C43 C42 C45 109.4(4) . . ?
C44 C42 C45 107.6(4) . . ?
C43 C42 C35 108.9(4) . . ?
C44 C42 C35 112.0(4) . . ?
C45 C42 C35 109.7(4) . . ?
C47 C46 C51 115.2(4) . . ?
C47 C46 C2 122.6(4) . . ?
C51 C46 C2 122.2(4) . . ?
C47 C46 K1 80.1(3) . 2_645 ?
C51 C46 K1 81.6(3) . 2_645 ?
C2 C46 K1 105.8(3) . 2_645 ?
C48 C47 C46 123.4(5) . . ?
C48 C47 K1 84.6(3) . 2_645 ?
C46 C47 K1 73.4(2) . 2_645 ?
C49 C48 C47 120.0(5) . . ?
C49 C48 K1 81.6(3) . 2_645 ?
C47 C48 K1 70.6(3) . 2_645 ?
C48 C49 C50 119.0(5) . . ?
C48 C49 K1 74.4(3) . 2_645 ?
C50 C49 K1 75.5(3) . 2_645 ?
C49 C50 C51 120.5(5) . . ?
C49 C50 K1 80.5(3) . 2_645 ?
C51 C50 K1 71.0(3) . 2_645 ?
C50 C51 C46 121.7(4) . . ?
C50 C51 K1 84.1(3) . 2_645 ?
C46 C51 K1 72.1(2) . 2_645 ?
C57 C52 C53 116.4(4) . . ?
C57 C52 C3 122.4(4) . . ?
C53 C52 C3 121.1(4) . . ?
C57 C52 K1 80.5(3) . . ?
C53 C52 K1 81.7(3) . . ?
C3 C52 K1 104.5(3) . . ?
C54 C53 C52 121.9(5) . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 K1 81.7(3) . . ?
C53 C54 K1 70.6(3) . . ?
C54 C55 C56 118.5(5) . . ?
C54 C55 K1 75.2(3) . . ?
C56 C55 K1 73.6(3) . . ?
C57 C56 C55 120.9(5) . . ?
C57 C56 K1 71.0(3) . . ?
C55 C56 K1 83.2(3) . . ?
C56 C57 C52 121.7(4) . . ?
O1 K1 O2 70.99(8) . . ?
O1 K1 C46 135.63(11) . 2_655 ?
O2 K1 C46 145.33(10) . 2_655 ?
O1 K1 C47 145.05(12) . 2_655 ?
O2 K1 C47 118.92(11) . 2_655 ?
C46 K1 C47 26.50(11) 2_655 2_655 ?
O1 K1 C52 66.79(10) . . ?
O2 K1 C52 75.56(10) . . ?
C46 K1 C52 130.50(12) 2_655 . ?
C47 K1 C52 146.12(13) 2_655 . ?
O1 K1 C51 109.42(10) . 2_655 ?
O2 K1 C51 151.26(11) . 2_655 ?
C46 K1 C51 26.37(12) 2_655 2_655 ?
C47 K1 C51 44.77(12) 2_655 2_655 ?
C52 K1 C51 132.10(12) . 2_655 ?
O1 K1 C18 80.66(10) . . ?
O2 K1 C18 25.74(9) . . ?
C46 K1 C18 123.03(11) 2_655 . ?
C47 K1 C18 97.03(12) 2_655 . ?
C52 K1 C18 101.30(11) . . ?
C51 K1 C18 125.87(12) 2_655 . ?
O1 K1 C48 124.33(12) . 2_655 ?
O2 K1 C48 103.71(11) . 2_655 ?
C46 K1 C48 45.65(12) 2_655 2_655 ?
C47 K1 C48 24.80(13) 2_655 2_655 ?
C52 K1 C48 168.32(13) . 2_655 ?
C51 K1 C48 51.14(12) 2_655 2_655 ?
C18 K1 C48 78.64(11) . 2_655 ?
O1 K1 C50 95.73(11) . 2_655 ?
O2 K1 C50 127.77(12) . 2_655 ?
C46 K1 C50 45.43(13) 2_655 2_655 ?
C47 K1 C50 50.67(13) 2_655 2_655 ?
C52 K1 C50 146.18(13) . 2_655 ?
C51 K1 C50 24.97(13) 2_655 2_655 ?
C18 K1 C50 104.12(12) . 2_655 ?
C48 K1 C50 42.59(14) 2_655 2_655 ?
O1 K1 C49 102.40(11) . 2_655 ?
O2 K1 C49 107.72(11) . 2_655 ?
C46 K1 C49 52.62(12) 2_655 2_655 ?
C47 K1 C49 43.21(13) 2_655 2_655 ?
C52 K1 C49 167.46(13) . 2_655 ?
C51 K1 C49 43.55(13) 2_655 2_655 ?
C18 K1 C49 82.43(12) . 2_655 ?
C48 K1 C49 24.02(13) 2_655 2_655 ?
C50 K1 C49 24.00(13) 2_655 2_655 ?
O1 K1 C56 90.20(11) . . ?
O2 K1 C56 118.32(11) . . ?
C46 K1 C56 87.67(12) 2_655 . ?
C47 K1 C56 109.70(13) 2_655 . ?
C52 K1 C56 43.74(12) . . ?
C51 K1 C56 90.35(13) 2_655 . ?
C18 K1 C56 143.69(12) . . ?
C48 K1 C56 133.08(12) 2_655 . ?
C50 K1 C56 111.76(14) 2_655 . ?
C49 K1 C56 133.86(13) 2_655 . ?
O1 K1 C4 22.07(9) . . ?
O2 K1 C4 78.42(9) . . ?
C46 K1 C4 118.79(11) 2_655 . ?
C47 K1 C4 123.08(12) 2_655 . ?
C52 K1 C4 88.64(11) . . ?
C51 K1 C4 92.80(11) 2_655 . ?
C18 K1 C4 78.31(10) . . ?
C48 K1 C4 102.70(12) 2_655 . ?
C50 K1 C4 75.20(11) 2_655 . ?
C49 K1 C4 80.34(12) 2_655 . ?
C56 K1 C4 105.15(11) . . ?
O4 K2 O505 82.31(18) . . ?
O4 K2 O3 147.96(13) . . ?
O505 K2 O3 115.81(17) . . ?
O4 K2 O5 81.6(2) . . ?
O3 K2 O5 106.1(3) . . ?
O4 K2 C5 143.54(14) . . ?
O505 K2 C5 100.0(2) . . ?
O3 K2 C5 62.91(10) . . ?
O5 K2 C5 112.6(3) . . ?
O4 K2 C6 124.86(14) . . ?
O505 K2 C6 78.3(2) . . ?
O3 K2 C6 86.00(10) . . ?
O5 K2 C6 95.3(3) . . ?
C5 K2 C6 26.32(11) . . ?
O4 K2 C4 128.21(13) . . ?
O505 K2 C4 124.3(2) . . ?
O3 K2 C4 64.99(9) . . ?
O5 K2 C4 139.0(3) . . ?
C5 K2 C4 26.55(10) . . ?
C6 K2 C4 46.10(11) . . ?
O4 K2 C32 154.72(13) . . ?
O505 K2 C32 90.66(17) . . ?
O3 K2 C32 25.36(9) . . ?
O5 K2 C32 83.4(2) . . ?
C5 K2 C32 61.56(11) . . ?
C6 K2 C32 76.71(11) . . ?
C4 K2 C32 75.48(10) . . ?
O4 K2 C9 103.03(13) . . ?
O505 K2 C9 124.2(2) . . ?
O3 K2 C9 88.61(10) . . ?
O5 K2 C9 144.4(3) . . ?
C5 K2 C9 45.81(10) . . ?
C6 K2 C9 52.79(11) . . ?
C4 K2 C9 25.53(10) . . ?
C32 K2 C9 101.01(11) . . ?
O4 K2 C7 100.61(14) . . ?
O505 K2 C7 79.6(2) . . ?
O3 K2 C7 108.31(10) . . ?
O5 K2 C7 99.8(3) . . ?
C5 K2 C7 45.42(11) . . ?
C6 K2 C7 25.29(11) . . ?
C4 K2 C7 52.61(11) . . ?
C32 K2 C7 101.95(12) . . ?
C9 K2 C7 44.62(11) . . ?
O4 K2 C8 91.91(13) . . ?
O505 K2 C8 101.2(2) . . ?
O3 K2 C8 108.71(10) . . ?
O5 K2 C8 121.6(3) . . ?
C5 K2 C8 51.77(11) . . ?
C6 K2 C8 43.85(11) . . ?
C4 K2 C8 43.95(10) . . ?
C32 K2 C8 113.31(11) . . ?
C9 K2 C8 24.75(11) . . ?
C7 K2 C8 24.66(11) . . ?
C61 O4 C58 106.8(5) . . ?
C61 O4 K2 125.5(4) . . ?
C58 O4 K2 127.4(4) . . ?
O4 C58 C59 106.5(5) . . ?
C58 C59 C60 106.4(6) . . ?
C61 C60 C59 104.8(6) . . ?
O4 C61 C60 105.1(5) . . ?
C65 O5 C62 107.4(11) . . ?
C65 O5 K2 133.3(9) . . ?
C62 O5 K2 119.1(9) . . ?
O5 C62 C63 106.5(14) . . ?
C62 C63 C64 103.2(12) . . ?
C65 C64 C63 106.6(12) . . ?
O5 C65 C64 107.2(11) . . ?
C565 O505 C562 106.1(9) . . ?
C565 O505 K2 132.7(7) . . ?
C562 O505 K2 118.6(8) . . ?
O505 C562 C563 107.1(9) . . ?
C562 C563 C564 104.8(10) . . ?
C565 C564 C563 105.8(10) . . ?
O505 C565 C564 103.3(9) . . ?
O7 Zr2 O6 146.26(10) . . ?
O7 Zr2 O8 97.62(11) . . ?
O6 Zr2 O8 88.30(10) . . ?
O7 Zr2 C66 74.48(12) . . ?
O6 Zr2 C66 75.58(12) . . ?
O8 Zr2 C66 73.26(12) . . ?
O7 Zr2 C68 100.63(13) . . ?
O6 Zr2 C68 113.06(13) . . ?
O8 Zr2 C68 77.38(13) . . ?
C66 Zr2 C68 149.16(15) . . ?
O7 Zr2 C67 86.35(14) . . ?
O6 Zr2 C67 94.61(14) . . ?
O8 Zr2 C67 168.10(13) . . ?
C66 Zr2 C67 118.64(15) . . ?
C68 Zr2 C67 90.89(16) . . ?
O7 Zr2 C69 117.44(11) . . ?
O6 Zr2 C69 30.70(11) . . ?
O8 Zr2 C69 106.57(11) . . ?
C66 Zr2 C69 59.85(13) . . ?
C68 Zr2 C69 140.27(14) . . ?
C67 Zr2 C69 81.17(14) . . ?
O7 Zr2 C70 89.25(11) . . ?
O6 Zr2 C70 57.04(11) . . ?
O8 Zr2 C70 100.88(11) . . ?
C66 Zr2 C70 33.69(13) . . ?
C68 Zr2 C70 170.09(14) . . ?
C67 Zr2 C70 90.34(14) . . ?
C69 Zr2 C70 30.57(12) . . ?
O7 Zr2 K3 51.18(8) . . ?
O6 Zr2 K3 136.27(8) . . ?
O8 Zr2 K3 49.79(7) . . ?
C66 Zr2 K3 79.97(10) . . ?
C68 Zr2 K3 73.95(11) . . ?
C67 Zr2 K3 129.02(11) . . ?
C69 Zr2 K3 139.11(9) . . ?
C70 Zr2 K3 112.56(9) . . ?
C69 O6 Zr2 97.3(2) . . ?
C69 O6 K4 97.3(2) . . ?
Zr2 O6 K4 130.90(12) . . ?
C83 O7 Zr2 123.2(2) . . ?
C83 O7 K3 89.0(2) . . ?
Zr2 O7 K3 93.85(10) . . ?
C97 O8 Zr2 116.3(2) . . ?
C97 O8 K3 112.8(2) . . ?
Zr2 O8 K3 92.64(9) . . ?
C98 C66 C70 118.4(3) . . ?
C98 C66 C84 114.3(3) . . ?
C70 C66 C84 114.2(3) . . ?
C98 C66 Zr2 108.1(2) . . ?
C70 C66 Zr2 88.0(2) . . ?
C84 C66 Zr2 110.3(3) . . ?
C111 C67 Zr2 121.9(3) . . ?
C117 C68 Zr2 120.5(3) . . ?
O6 C69 C74 122.5(4) . . ?
O6 C69 C70 116.2(3) . . ?
C74 C69 C70 121.3(4) . . ?
O6 C69 Zr2 52.02(18) . . ?
C74 C69 Zr2 140.5(3) . . ?
C70 C69 Zr2 76.9(2) . . ?
O6 C69 K4 57.98(19) . . ?
C74 C69 K4 110.6(3) . . ?
C70 C69 K4 101.8(2) . . ?
Zr2 C69 K4 97.43(12) . . ?
C71 C70 C69 118.4(4) . . ?
C71 C70 C66 124.0(3) . . ?
C69 C70 C66 117.3(3) . . ?
C71 C70 Zr2 137.1(3) . . ?
C69 C70 Zr2 72.5(2) . . ?
C66 C70 Zr2 58.31(19) . . ?
C72 C71 C70 122.3(4) . . ?
C71 C72 C73 117.8(4) . . ?
C71 C72 C79 120.7(4) . . ?
C73 C72 C79 121.3(4) . . ?
C72 C73 C74 123.3(4) . . ?
C73 C74 C69 116.6(4) . . ?
C73 C74 C75 120.5(4) . . ?
C69 C74 C75 122.9(4) . . ?
C76 C75 C78 107.4(4) . . ?
C76 C75 C74 111.3(4) . . ?
C78 C75 C74 112.1(4) . . ?
C76 C75 C77 109.1(4) . . ?
C78 C75 C77 105.9(4) . . ?
C74 C75 C77 110.8(4) . . ?
C80 C79 C82 107.6(4) . . ?
C80 C79 C72 110.8(4) . . ?
C82 C79 C72 112.7(4) . . ?
C80 C79 C81 109.9(4) . . ?
C82 C79 C81 107.8(4) . . ?
C72 C79 C81 108.0(4) . . ?
O7 C83 C84 116.9(3) . . ?
O7 C83 C88 122.8(4) . . ?
C84 C83 C88 120.3(4) . . ?
O7 C83 K3 65.04(19) . . ?
C84 C83 K3 99.5(2) . . ?
C88 C83 K3 104.4(3) . . ?
C85 C84 C83 119.5(4) . . ?
C85 C84 C66 125.7(4) . . ?
C83 C84 C66 114.8(3) . . ?
C86 C85 C84 122.3(4) . . ?
C85 C86 C87 117.0(4) . . ?
C85 C86 C93 122.9(4) . . ?
C87 C86 C93 120.0(4) . . ?
C88 C87 C86 123.4(4) . . ?
C87 C88 C83 117.3(4) . . ?
C87 C88 C89 120.7(4) . . ?
C83 C88 C89 122.0(4) . . ?
C92 C89 C91 107.3(4) . . ?
C92 C89 C90 108.2(4) . . ?
C91 C89 C90 110.4(4) . . ?
C92 C89 C88 112.2(4) . . ?
C91 C89 C88 107.4(4) . . ?
C90 C89 C88 111.3(4) . . ?
C96 C93 C95 108.5(6) . . ?
C96 C93 C94 104.5(6) . . ?
C95 C93 C94 112.5(6) . . ?
C96 C93 C86 111.1(4) . . ?
C95 C93 C86 108.6(5) . . ?
C94 C93 C86 111.6(5) . . ?
O8 C97 C102 122.8(3) . . ?
O8 C97 C98 117.2(3) . . ?
C102 C97 C98 120.0(4) . . ?
O8 C97 K4 115.6(2) . . ?
C102 C97 K4 81.2(2) . . ?
C98 C97 K4 71.0(2) . . ?
O8 C97 K3 46.42(17) . . ?
C102 C97 K3 118.7(3) . . ?
C98 C97 K3 103.7(2) . . ?
K4 C97 K3 157.69(14) . . ?
C99 C98 C97 119.2(4) . . ?
C99 C98 C66 124.9(4) . . ?
C97 C98 C66 115.8(3) . . ?
C99 C98 K4 77.8(2) . . ?
C97 C98 K4 82.6(2) . . ?
C66 C98 K4 112.7(2) . . ?
C100 C99 C98 122.2(4) . . ?
C99 C100 C101 117.0(4) . . ?
C99 C100 C107 121.6(4) . . ?
C101 C100 C107 121.3(4) . . ?
C99 C100 K4 70.4(2) . . ?
C101 C100 K4 79.8(2) . . ?
C107 C100 K4 121.6(3) . . ?
C100 C101 C102 124.1(4) . . ?
C101 C102 C97 117.3(4) . . ?
C101 C102 C103 120.5(4) . . ?
C97 C102 C103 122.1(4) . . ?
C101 C102 K4 78.0(2) . . ?
C97 C102 K4 73.5(2) . . ?
C103 C102 K4 117.7(2) . . ?
C106 C103 C102 112.9(4) . . ?
C106 C103 C104 108.3(4) . . ?
C102 C103 C104 108.5(3) . . ?
C106 C103 C105 107.0(4) . . ?
C102 C103 C105 110.0(3) . . ?
C104 C103 C105 110.1(4) . . ?
C110 C107 C108 113.5(7) . . ?
C110 C107 C100 114.8(5) . . ?
C108 C107 C100 111.8(5) . . ?
C110 C107 C109 109.3(6) . . ?
C108 C107 C109 100.0(6) . . ?
C100 C107 C109 106.2(5) . . ?
C116 C111 C112 115.9(4) . . ?
C116 C111 C67 121.9(4) . . ?
C112 C111 C67 122.2(4) . . ?
C116 C111 K3 77.1(2) . 2_755 ?
C112 C111 K3 76.1(3) . 2_755 ?
C67 C111 K3 116.4(3) . 2_755 ?
C113 C112 C111 121.9(5) . . ?
C113 C112 K3 77.9(3) . 2_755 ?
C111 C112 K3 77.9(3) . 2_755 ?
C112 C113 C114 120.4(5) . . ?
C112 C113 K3 76.6(3) . 2_755 ?
C114 C113 K3 77.5(3) . 2_755 ?
C115 C114 C113 119.0(5) . . ?
C115 C114 K3 77.9(3) . 2_755 ?
C113 C114 K3 76.9(3) . 2_755 ?
C114 C115 C116 120.7(5) . . ?
C114 C115 K3 76.9(3) . 2_755 ?
C116 C115 K3 76.7(3) . 2_755 ?
C115 C116 C111 122.1(5) . . ?
C115 C116 K3 77.8(3) . 2_755 ?
C111 C116 K3 77.2(2) . 2_755 ?
C122 C117 C118 116.2(4) . . ?
C122 C117 C68 122.8(4) . . ?
C118 C117 C68 121.0(4) . . ?
C122 C117 K3 79.9(3) . . ?
C118 C117 K3 82.2(3) . . ?
C68 C117 K3 104.9(3) . . ?
C119 C118 C117 121.1(5) . . ?
C120 C119 C118 121.2(5) . . ?
C120 C119 K3 81.0(3) . . ?
C118 C119 K3 70.0(3) . . ?
C119 C120 C121 119.2(5) . . ?
C119 C120 K3 76.1(3) . . ?
C121 C120 K3 72.8(3) . . ?
C120 C121 C122 120.5(5) . . ?
C120 C121 K3 83.9(3) . . ?
C122 C121 K3 70.6(3) . . ?
C117 C122 C121 121.7(5) . . ?
O8 K3 O7 70.50(8) . . ?
O8 K3 C117 67.16(11) . . ?
O7 K3 C117 77.35(10) . . ?
O8 K3 C83 79.67(9) . . ?
O7 K3 C83 25.95(9) . . ?
C117 K3 C83 103.26(11) . . ?
O8 K3 C112 111.54(11) . 2_745 ?
O7 K3 C112 156.05(11) . 2_745 ?
C117 K3 C112 126.11(13) . 2_745 ?
C83 K3 C112 130.23(12) . 2_745 ?
O8 K3 C113 98.07(12) . 2_745 ?
O7 K3 C113 132.21(12) . 2_745 ?
C117 K3 C113 142.33(14) . 2_745 ?
C83 K3 C113 107.94(13) . 2_745 ?
C112 K3 C113 25.48(13) 2_745 2_745 ?
O8 K3 C114 105.75(12) . 2_745 ?
O7 K3 C114 110.87(11) . 2_745 ?
C117 K3 C114 167.35(14) . 2_745 ?
C83 K3 C114 85.10(12) . 2_745 ?
C112 K3 C114 45.18(13) 2_745 2_745 ?
C113 K3 C114 25.63(14) 2_745 2_745 ?
O8 K3 C116 149.39(12) . 2_745 ?
O7 K3 C116 122.30(11) . 2_745 ?
C117 K3 C116 139.39(13) . 2_745 ?
C83 K3 C116 101.83(11) . 2_745 ?
C112 K3 C116 44.70(12) 2_745 2_745 ?
C113 K3 C116 52.00(14) 2_745 2_745 ?
C114 K3 C116 44.82(14) 2_745 2_745 ?
O8 K3 C111 137.16(11) . 2_745 ?
O7 K3 C111 147.83(10) . 2_745 ?
C117 K3 C111 124.05(12) . 2_745 ?
C83 K3 C111 127.00(11) . 2_745 ?
C112 K3 C111 25.99(12) 2_745 2_745 ?
C113 K3 C111 45.69(13) 2_745 2_745 ?
C114 K3 C111 53.52(13) 2_745 2_745 ?
C116 K3 C111 25.76(11) 2_745 2_745 ?
O8 K3 C115 129.14(12) . 2_745 ?
O7 K3 C115 107.11(11) . 2_745 ?
C117 K3 C115 163.69(14) . 2_745 ?
C83 K3 C115 82.51(12) . 2_745 ?
C112 K3 C115 52.07(13) 2_745 2_745 ?
C113 K3 C115 44.44(14) 2_745 2_745 ?
C114 K3 C115 25.12(14) 2_745 2_745 ?
C116 K3 C115 25.46(13) 2_745 2_745 ?
C111 K3 C115 45.58(12) 2_745 2_745 ?
O8 K3 C121 91.01(11) . . ?
O7 K3 C121 121.33(11) . . ?
C117 K3 C121 44.80(12) . . ?
C83 K3 C121 147.07(12) . . ?
C112 K3 C121 82.61(13) 2_745 . ?
C113 K3 C121 104.60(14) 2_745 . ?
C114 K3 C121 127.79(13) 2_745 . ?
C116 K3 C121 102.00(12) 2_745 . ?
C111 K3 C121 80.52(12) 2_745 . ?
C115 K3 C121 125.90(13) 2_745 . ?
O8 K3 C119 111.18(11) . . ?
O7 K3 C119 93.54(12) . . ?
C117 K3 C119 44.07(13) . . ?
C83 K3 C119 113.47(13) . . ?
C112 K3 C119 107.01(14) 2_745 . ?
C113 K3 C119 132.44(15) 2_745 . ?
C114 K3 C119 140.86(14) 2_745 . ?
C116 K3 C119 96.41(14) 2_745 . ?
C111 K3 C119 89.60(13) 2_745 . ?
C115 K3 C119 119.62(14) 2_745 . ?
C121 K3 C119 41.25(14) . . ?
O9 K4 O10 82.11(13) . . ?
O9 K4 O6 150.34(13) . . ?
O10 K4 O6 106.97(10) . . ?
O9 K4 C98 144.86(14) . . ?
O10 K4 C98 100.81(12) . . ?
O6 K4 C98 62.63(10) . . ?
O9 K4 C97 132.79(13) . . ?
O10 K4 C97 126.72(12) . . ?
O6 K4 C97 64.24(9) . . ?
C98 K4 C97 26.42(10) . . ?
O9 K4 C100 99.79(13) . . ?
O10 K4 C100 88.16(12) . . ?
O6 K4 C100 108.52(10) . . ?
C98 K4 C100 45.88(11) . . ?
C97 K4 C100 52.66(10) . . ?
O9 K4 C69 152.47(13) . . ?
O10 K4 C69 82.91(11) . . ?
O6 K4 C69 24.73(9) . . ?
C98 K4 C69 61.08(11) . . ?
C97 K4 C69 74.33(11) . . ?
C100 K4 C69 102.68(11) . . ?
O9 K4 C102 107.53(13) . . ?
O10 K4 C102 132.56(12) . . ?
O6 K4 C102 87.33(10) . . ?
C98 K4 C102 45.75(10) . . ?
C97 K4 C102 25.31(10) . . ?
C100 K4 C102 44.78(11) . . ?
C69 K4 C102 99.63(10) . . ?
C123 O9 C126 108.4(5) . . ?
C123 O9 K4 123.0(4) . . ?
C126 O9 K4 124.0(4) . . ?
O9 C123 C124 108.5(6) . . ?
C123 C124 C125 104.2(6) . . ?
C126 C125 C124 104.3(7) . . ?
O9 C126 C125 104.2(6) . . ?
C130 O10 C127 104.9(4) . . ?
C130 O10 K4 122.8(3) . . ?
C127 O10 K4 131.9(3) . . ?
O10 C127 C128 105.9(5) . . ?
C129 C128 C127 104.1(4) . . ?
C128 C129 C130 104.1(5) . . ?
O10 C130 C129 106.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O1 C4 C9 157.3(3) . . . . ?
K1 O1 C4 C9 -99.0(4) . . . . ?
Zr1 O1 C4 C5 -21.1(4) . . . . ?
K1 O1 C4 C5 82.6(4) . . . . ?
Zr1 O1 C4 K2 61.8(3) . . . . ?
K1 O1 C4 K2 165.48(12) . . . . ?
Zr1 O1 C4 K1 -103.7(2) . . . . ?
O1 C4 C5 C6 179.9(4) . . . . ?
C9 C4 C5 C6 1.5(6) . . . . ?
K2 C4 C5 C6 70.8(4) . . . . ?
K1 C4 C5 C6 -129.4(4) . . . . ?
O1 C4 C5 C1 0.1(5) . . . . ?
C9 C4 C5 C1 -178.3(4) . . . . ?
K2 C4 C5 C1 -109.1(3) . . . . ?
K1 C4 C5 C1 50.7(4) . . . . ?
O1 C4 C5 K2 109.2(3) . . . . ?
C9 C4 C5 K2 -69.3(4) . . . . ?
K1 C4 C5 K2 159.82(13) . . . . ?
C19 C1 C5 C6 75.6(5) . . . . ?
C33 C1 C5 C6 -58.3(5) . . . . ?
Zr1 C1 C5 C6 -161.2(3) . . . . ?
C19 C1 C5 C4 -104.5(4) . . . . ?
C33 C1 C5 C4 121.6(4) . . . . ?
Zr1 C1 C5 C4 18.7(4) . . . . ?
C19 C1 C5 K2 166.0(2) . . . . ?
C33 C1 C5 K2 32.1(4) . . . . ?
Zr1 C1 C5 K2 -70.8(2) . . . . ?
C4 C5 C6 C7 1.1(7) . . . . ?
C1 C5 C6 C7 -179.0(4) . . . . ?
K2 C5 C6 C7 72.8(4) . . . . ?
C4 C5 C6 K2 -71.7(3) . . . . ?
C1 C5 C6 K2 108.2(4) . . . . ?
C5 C6 C7 C8 -2.3(7) . . . . ?
K2 C6 C7 C8 66.0(4) . . . . ?
C5 C6 C7 C14 175.9(6) . . . . ?
K2 C6 C7 C14 -115.8(6) . . . . ?
C5 C6 C7 C514 176.7(10) . . . . ?
K2 C6 C7 C514 -115.1(10) . . . . ?
C5 C6 C7 K2 -68.3(4) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C14 C7 C8 C9 -177.5(6) . . . . ?
C514 C7 C8 C9 -178.1(10) . . . . ?
K2 C7 C8 C9 62.3(4) . . . . ?
C6 C7 C8 K2 -61.6(4) . . . . ?
C14 C7 C8 K2 120.1(6) . . . . ?
C514 C7 C8 K2 119.6(10) . . . . ?
C7 C8 C9 C4 1.8(7) . . . . ?
K2 C8 C9 C4 64.4(3) . . . . ?
C7 C8 C9 C10 -176.5(4) . . . . ?
K2 C8 C9 C10 -114.0(4) . . . . ?
C7 C8 C9 K2 -62.5(5) . . . . ?
O1 C4 C9 C8 178.7(4) . . . . ?
C5 C4 C9 C8 -2.9(6) . . . . ?
K2 C4 C9 C8 -67.8(4) . . . . ?
K1 C4 C9 C8 121.1(4) . . . . ?
O1 C4 C9 C10 -2.9(6) . . . . ?
C5 C4 C9 C10 175.4(4) . . . . ?
K2 C4 C9 C10 110.5(4) . . . . ?
K1 C4 C9 C10 -60.5(4) . . . . ?
O1 C4 C9 K2 -113.4(4) . . . . ?
C5 C4 C9 K2 64.9(3) . . . . ?
K1 C4 C9 K2 -171.0(2) . . . . ?
C8 C9 C10 C13 -0.1(6) . . . . ?
C4 C9 C10 C13 -178.4(4) . . . . ?
K2 C9 C10 C13 -93.0(4) . . . . ?
C8 C9 C10 C11 -119.4(5) . . . . ?
C4 C9 C10 C11 62.3(5) . . . . ?
K2 C9 C10 C11 147.7(3) . . . . ?
C8 C9 C10 C12 119.4(5) . . . . ?
C4 C9 C10 C12 -58.9(5) . . . . ?
K2 C9 C10 C12 26.5(4) . . . . ?
C8 C7 C14 C15 -59.6(9) . . . . ?
C6 C7 C14 C15 122.2(7) . . . . ?
K2 C7 C14 C15 35.1(9) . . . . ?
C8 C7 C14 C16 60.2(9) . . . . ?
C6 C7 C14 C16 -117.9(7) . . . . ?
K2 C7 C14 C16 154.9(5) . . . . ?
C8 C7 C14 C17 179.8(7) . . . . ?
C6 C7 C14 C17 1.6(11) . . . . ?
K2 C7 C14 C17 -85.5(8) . . . . ?
C8 C7 C514 C515 -5.6(19) . . . . ?
C6 C7 C514 C515 175.6(12) . . . . ?
K2 C7 C514 C515 92.1(15) . . . . ?
C8 C7 C514 C516 115.7(12) . . . . ?
C6 C7 C514 C516 -63.2(15) . . . . ?
K2 C7 C514 C516 -146.7(10) . . . . ?
C8 C7 C514 C517 -128.6(13) . . . . ?
C6 C7 C514 C517 52.5(16) . . . . ?
K2 C7 C514 C517 -31.0(16) . . . . ?
Zr1 O2 C18 C19 9.9(5) . . . . ?
K1 O2 C18 C19 -85.6(3) . . . . ?
Zr1 O2 C18 C23 -171.4(3) . . . . ?
K1 O2 C18 C23 93.2(4) . . . . ?
Zr1 O2 C18 K1 95.5(2) . . . . ?
O2 C18 C19 C20 175.9(4) . . . . ?
C23 C18 C19 C20 -2.9(6) . . . . ?
K1 C18 C19 C20 111.8(4) . . . . ?
O2 C18 C19 C1 -7.8(5) . . . . ?
C23 C18 C19 C1 173.4(4) . . . . ?
K1 C18 C19 C1 -71.8(3) . . . . ?
C5 C1 C19 C20 -59.0(5) . . . . ?
C33 C1 C19 C20 75.3(5) . . . . ?
Zr1 C1 C19 C20 178.9(3) . . . . ?
C5 C1 C19 C18 124.9(4) . . . . ?
C33 C1 C19 C18 -100.8(4) . . . . ?
Zr1 C1 C19 C18 2.8(4) . . . . ?
C18 C19 C20 C21 1.9(6) . . . . ?
C1 C19 C20 C21 -174.0(4) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C19 C20 C21 C28 175.2(6) . . . . ?
C19 C20 C21 C528 177.3(8) . . . . ?
C20 C21 C22 C23 -1.9(7) . . . . ?
C28 C21 C22 C23 -176.8(6) . . . . ?
C528 C21 C22 C23 -178.7(8) . . . . ?
C21 C22 C23 C18 1.0(7) . . . . ?
C21 C22 C23 C24 178.4(4) . . . . ?
O2 C18 C23 C22 -177.2(4) . . . . ?
C19 C18 C23 C22 1.5(6) . . . . ?
K1 C18 C23 C22 -108.8(4) . . . . ?
O2 C18 C23 C24 5.4(6) . . . . ?
C19 C18 C23 C24 -175.9(4) . . . . ?
K1 C18 C23 C24 73.8(4) . . . . ?
C22 C23 C24 C27 2.2(6) . . . . ?
C18 C23 C24 C27 179.4(4) . . . . ?
C22 C23 C24 C26 122.9(4) . . . . ?
C18 C23 C24 C26 -59.9(5) . . . . ?
C22 C23 C24 C25 -117.0(5) . . . . ?
C18 C23 C24 C25 60.3(5) . . . . ?
C22 C21 C28 C29 -57.5(10) . . . . ?
C20 C21 C28 C29 127.9(8) . . . . ?
C22 C21 C28 C30 61.7(9) . . . . ?
C20 C21 C28 C30 -113.0(8) . . . . ?
C22 C21 C28 C31 -177.8(7) . . . . ?
C20 C21 C28 C31 7.6(11) . . . . ?
C22 C21 C528 C529 -8.4(16) . . . . ?
C20 C21 C528 C529 174.9(10) . . . . ?
C22 C21 C528 C530 113.6(11) . . . . ?
C20 C21 C528 C530 -63.1(13) . . . . ?
C22 C21 C528 C531 -130.6(10) . . . . ?
C20 C21 C528 C531 52.7(13) . . . . ?
Zr1 O3 C32 C37 137.1(4) . . . . ?
K2 O3 C32 C37 -92.7(4) . . . . ?
Zr1 O3 C32 C33 -42.1(4) . . . . ?
K2 O3 C32 C33 88.1(3) . . . . ?
K2 O3 C32 Zr1 130.22(17) . . . . ?
Zr1 O3 C32 K2 -130.22(17) . . . . ?
O3 C32 C33 C34 173.0(3) . . . . ?
C37 C32 C33 C34 -6.2(6) . . . . ?
Zr1 C32 C33 C34 142.2(3) . . . . ?
K2 C32 C33 C34 -123.1(3) . . . . ?
O3 C32 C33 C1 -2.1(5) . . . . ?
C37 C32 C33 C1 178.7(4) . . . . ?
Zr1 C32 C33 C1 -32.8(3) . . . . ?
K2 C32 C33 C1 61.8(3) . . . . ?
O3 C32 C33 Zr1 30.7(3) . . . . ?
C37 C32 C33 Zr1 -148.5(4) . . . . ?
K2 C32 C33 Zr1 94.63(12) . . . . ?
C5 C1 C33 C34 112.7(4) . . . . ?
C19 C1 C33 C34 -20.9(6) . . . . ?
Zr1 C1 C33 C34 -135.2(4) . . . . ?
C5 C1 C33 C32 -72.6(5) . . . . ?
C19 C1 C33 C32 153.7(4) . . . . ?
Zr1 C1 C33 C32 39.5(4) . . . . ?
C5 C1 C33 Zr1 -112.1(3) . . . . ?
C19 C1 C33 Zr1 114.3(4) . . . . ?
C32 C33 C34 C35 3.2(6) . . . . ?
C1 C33 C34 C35 177.8(4) . . . . ?
Zr1 C33 C34 C35 101.9(5) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C33 C34 C35 C42 177.4(4) . . . . ?
C34 C35 C36 C37 -2.9(6) . . . . ?
C42 C35 C36 C37 -178.9(4) . . . . ?
C35 C36 C37 C32 -0.1(6) . . . . ?
C35 C36 C37 C38 -178.3(4) . . . . ?
O3 C32 C37 C36 -174.4(4) . . . . ?
C33 C32 C37 C36 4.7(6) . . . . ?
Zr1 C32 C37 C36 -111.4(5) . . . . ?
K2 C32 C37 C36 118.1(3) . . . . ?
O3 C32 C37 C38 3.7(6) . . . . ?
C33 C32 C37 C38 -177.1(4) . . . . ?
Zr1 C32 C37 C38 66.7(7) . . . . ?
K2 C32 C37 C38 -63.7(5) . . . . ?
C36 C37 C38 C39 111.0(5) . . . . ?
C32 C37 C38 C39 -67.1(6) . . . . ?
C36 C37 C38 C40 -129.3(4) . . . . ?
C32 C37 C38 C40 52.6(6) . . . . ?
C36 C37 C38 C41 -9.1(6) . . . . ?
C32 C37 C38 C41 172.8(4) . . . . ?
C34 C35 C42 C43 -65.2(5) . . . . ?
C36 C35 C42 C43 110.7(5) . . . . ?
C34 C35 C42 C44 173.8(4) . . . . ?
C36 C35 C42 C44 -10.2(6) . . . . ?
C34 C35 C42 C45 54.4(5) . . . . ?
C36 C35 C42 C45 -129.6(5) . . . . ?
Zr1 C2 C46 C47 94.8(5) . . . . ?
Zr1 C2 C46 C51 -87.1(5) . . . . ?
Zr1 C2 C46 K1 -177.02(19) . . . 2_645 ?
C51 C46 C47 C48 -4.0(7) . . . . ?
C2 C46 C47 C48 174.1(4) . . . . ?
K1 C46 C47 C48 71.6(5) 2_645 . . . ?
C51 C46 C47 K1 -75.7(3) . . . 2_645 ?
C2 C46 C47 K1 102.5(4) . . . 2_645 ?
C46 C47 C48 C49 1.5(8) . . . . ?
K1 C47 C48 C49 67.6(5) 2_645 . . . ?
C46 C47 C48 K1 -66.1(4) . . . 2_645 ?
C47 C48 C49 C50 1.3(8) . . . . ?
K1 C48 C49 C50 63.1(5) 2_645 . . . ?
C47 C48 C49 K1 -61.8(4) . . . 2_645 ?
C48 C49 C50 C51 -1.4(8) . . . . ?
K1 C49 C50 C51 61.1(5) 2_645 . . . ?
C48 C49 C50 K1 -62.5(5) . . . 2_645 ?
C49 C50 C51 C46 -1.3(8) . . . . ?
K1 C50 C51 C46 64.7(4) 2_645 . . . ?
C49 C50 C51 K1 -66.0(5) . . . 2_645 ?
C47 C46 C51 C50 3.9(7) . . . . ?
C2 C46 C51 C50 -174.3(4) . . . . ?
K1 C46 C51 C50 -70.9(4) 2_645 . . . ?
C47 C46 C51 K1 74.8(3) . . . 2_645 ?
C2 C46 C51 K1 -103.4(4) . . . 2_645 ?
Zr1 C3 C52 C57 100.6(4) . . . . ?
Zr1 C3 C52 C53 -76.2(5) . . . . ?
Zr1 C3 C52 K1 12.8(4) . . . . ?
C57 C52 C53 C54 -1.9(7) . . . . ?
C3 C52 C53 C54 175.1(4) . . . . ?
K1 C52 C53 C54 73.1(4) . . . . ?
C52 C53 C54 C55 0.8(8) . . . . ?
C52 C53 C54 K1 -66.6(4) . . . . ?
C53 C54 C55 C56 -0.1(8) . . . . ?
K1 C54 C55 C56 61.6(4) . . . . ?
C53 C54 C55 K1 -61.7(4) . . . . ?
C54 C55 C56 C57 0.6(7) . . . . ?
K1 C55 C56 C57 63.0(4) . . . . ?
C54 C55 C56 K1 -62.5(5) . . . . ?
C55 C56 C57 C52 -1.8(7) . . . . ?
K1 C56 C57 C52 67.6(4) . . . . ?
C53 C52 C57 C56 2.4(6) . . . . ?
C3 C52 C57 C56 -174.6(4) . . . . ?
K1 C52 C57 C56 -73.3(4) . . . . ?
C61 O4 C58 C59 27.8(8) . . . . ?
K2 O4 C58 C59 -158.4(5) . . . . ?
O4 C58 C59 C60 -11.1(10) . . . . ?
C58 C59 C60 C61 -8.6(10) . . . . ?
C58 O4 C61 C60 -33.1(8) . . . . ?
K2 O4 C61 C60 153.0(5) . . . . ?
C59 C60 C61 O4 25.4(9) . . . . ?
C65 O5 C62 C63 -30(3) . . . . ?
K2 O5 C62 C63 145.7(14) . . . . ?
O5 C62 C63 C64 29(3) . . . . ?
C62 C63 C64 C65 -18(3) . . . . ?
C62 O5 C65 C64 18(2) . . . . ?
K2 O5 C65 C64 -156.7(13) . . . . ?
C63 C64 C65 O5 0(2) . . . . ?
C565 O505 C562 C563 -29.8(19) . . . . ?
K2 O505 C562 C563 134.3(12) . . . . ?
O505 C562 C563 C564 10(2) . . . . ?
C562 C563 C564 C565 11.8(19) . . . . ?
C562 O505 C565 C564 36.6(16) . . . . ?
K2 O505 C565 C564 -124.3(10) . . . . ?
C563 C564 C565 O505 -29.6(16) . . . . ?
Zr2 O6 C69 C74 -131.6(4) . . . . ?
K4 O6 C69 C74 95.4(4) . . . . ?
Zr2 O6 C69 C70 45.3(4) . . . . ?
K4 O6 C69 C70 -87.7(3) . . . . ?
K4 O6 C69 Zr2 -132.98(16) . . . . ?
Zr2 O6 C69 K4 132.98(16) . . . . ?
O6 C69 C70 C71 -169.7(3) . . . . ?
C74 C69 C70 C71 7.2(6) . . . . ?
Zr2 C69 C70 C71 -134.6(3) . . . . ?
K4 C69 C70 C71 130.3(3) . . . . ?
O6 C69 C70 C66 3.4(5) . . . . ?
C74 C69 C70 C66 -179.6(4) . . . . ?
Zr2 C69 C70 C66 38.5(3) . . . . ?
K4 C69 C70 C66 -56.5(4) . . . . ?
O6 C69 C70 Zr2 -35.1(3) . . . . ?
C74 C69 C70 Zr2 141.8(4) . . . . ?
K4 C69 C70 Zr2 -95.00(13) . . . . ?
C98 C66 C70 C71 -122.0(4) . . . . ?
C84 C66 C70 C71 17.1(5) . . . . ?
Zr2 C66 C70 C71 128.5(4) . . . . ?
C98 C66 C70 C69 65.2(5) . . . . ?
C84 C66 C70 C69 -155.6(3) . . . . ?
Zr2 C66 C70 C69 -44.3(3) . . . . ?
C98 C66 C70 Zr2 109.5(3) . . . . ?
C84 C66 C70 Zr2 -111.3(3) . . . . ?
C69 C70 C71 C72 -3.1(6) . . . . ?
C66 C70 C71 C72 -175.8(4) . . . . ?
Zr2 C70 C71 C72 -97.6(5) . . . . ?
C70 C71 C72 C73 -1.7(6) . . . . ?
C70 C71 C72 C79 -177.3(4) . . . . ?
C71 C72 C73 C74 2.6(6) . . . . ?
C79 C72 C73 C74 178.3(4) . . . . ?
C72 C73 C74 C69 1.3(6) . . . . ?
C72 C73 C74 C75 179.4(4) . . . . ?
O6 C69 C74 C73 170.5(4) . . . . ?
C70 C69 C74 C73 -6.2(6) . . . . ?
Zr2 C69 C74 C73 102.5(5) . . . . ?
K4 C69 C74 C73 -125.1(3) . . . . ?
O6 C69 C74 C75 -7.5(6) . . . . ?
C70 C69 C74 C75 175.7(4) . . . . ?
Zr2 C69 C74 C75 -75.6(6) . . . . ?
K4 C69 C74 C75 56.8(4) . . . . ?
C73 C74 C75 C76 -105.9(5) . . . . ?
C69 C74 C75 C76 72.1(5) . . . . ?
C73 C74 C75 C78 14.4(6) . . . . ?
C69 C74 C75 C78 -167.6(4) . . . . ?
C73 C74 C75 C77 132.5(4) . . . . ?
C69 C74 C75 C77 -49.5(6) . . . . ?
C71 C72 C79 C80 -44.6(6) . . . . ?
C73 C72 C79 C80 139.9(4) . . . . ?
C71 C72 C79 C82 -165.2(4) . . . . ?
C73 C72 C79 C82 19.3(6) . . . . ?
C71 C72 C79 C81 75.8(5) . . . . ?
C73 C72 C79 C81 -99.7(5) . . . . ?
Zr2 O7 C83 C84 -5.7(5) . . . . ?
K3 O7 C83 C84 88.2(3) . . . . ?
Zr2 O7 C83 C88 174.6(3) . . . . ?
K3 O7 C83 C88 -91.4(4) . . . . ?
Zr2 O7 C83 K3 -93.9(2) . . . . ?
O7 C83 C84 C85 -174.2(4) . . . . ?
C88 C83 C84 C85 5.5(6) . . . . ?
K3 C83 C84 C85 -107.4(4) . . . . ?
O7 C83 C84 C66 7.2(5) . . . . ?
C88 C83 C84 C66 -173.1(4) . . . . ?
K3 C83 C84 C66 74.0(3) . . . . ?
C98 C66 C84 C85 54.1(5) . . . . ?
C70 C66 C84 C85 -86.7(5) . . . . ?
Zr2 C66 C84 C85 176.1(3) . . . . ?
C98 C66 C84 C83 -127.4(4) . . . . ?
C70 C66 C84 C83 91.7(4) . . . . ?
Zr2 C66 C84 C83 -5.5(4) . . . . ?
C83 C84 C85 C86 -2.4(6) . . . . ?
C66 C84 C85 C86 176.0(4) . . . . ?
C84 C85 C86 C87 -1.7(7) . . . . ?
C84 C85 C86 C93 -177.7(5) . . . . ?
C85 C86 C87 C88 3.0(7) . . . . ?
C93 C86 C87 C88 179.1(5) . . . . ?
C86 C87 C88 C83 0.0(7) . . . . ?
C86 C87 C88 C89 -177.7(4) . . . . ?
O7 C83 C88 C87 175.5(4) . . . . ?
C84 C83 C88 C87 -4.2(6) . . . . ?
K3 C83 C88 C87 106.1(4) . . . . ?
O7 C83 C88 C89 -6.9(6) . . . . ?
C84 C83 C88 C89 173.4(4) . . . . ?
K3 C83 C88 C89 -76.2(4) . . . . ?
C87 C88 C89 C92 -2.0(6) . . . . ?
C83 C88 C89 C92 -179.5(4) . . . . ?
C87 C88 C89 C91 115.7(5) . . . . ?
C83 C88 C89 C91 -61.9(5) . . . . ?
C87 C88 C89 C90 -123.3(5) . . . . ?
C83 C88 C89 C90 59.1(6) . . . . ?
C85 C86 C93 C96 -134.7(6) . . . . ?
C87 C86 C93 C96 49.4(7) . . . . ?
C85 C86 C93 C95 106.0(6) . . . . ?
C87 C86 C93 C95 -69.9(7) . . . . ?
C85 C86 C93 C94 -18.6(8) . . . . ?
C87 C86 C93 C94 165.5(6) . . . . ?
Zr2 O8 C97 C102 -154.6(3) . . . . ?
K3 O8 C97 C102 100.1(4) . . . . ?
Zr2 O8 C97 C98 22.3(4) . . . . ?
K3 O8 C97 C98 -83.0(3) . . . . ?
Zr2 O8 C97 K4 -58.4(3) . . . . ?
K3 O8 C97 K4 -163.75(11) . . . . ?
Zr2 O8 C97 K3 105.3(2) . . . . ?
O8 C97 C98 C99 178.7(3) . . . . ?
C102 C97 C98 C99 -4.3(6) . . . . ?
K4 C97 C98 C99 -71.6(3) . . . . ?
K3 C97 C98 C99 131.0(3) . . . . ?
O8 C97 C98 C66 2.0(5) . . . . ?
C102 C97 C98 C66 179.0(3) . . . . ?
K4 C97 C98 C66 111.7(3) . . . . ?
K3 C97 C98 C66 -45.8(4) . . . . ?
O8 C97 C98 K4 -109.7(3) . . . . ?
C102 C97 C98 K4 67.3(3) . . . . ?
K3 C97 C98 K4 -157.41(13) . . . . ?
C70 C66 C98 C99 62.9(5) . . . . ?
C84 C66 C98 C99 -76.1(5) . . . . ?
Zr2 C66 C98 C99 160.7(3) . . . . ?
C70 C66 C98 C97 -120.5(4) . . . . ?
C84 C66 C98 C97 100.4(4) . . . . ?
Zr2 C66 C98 C97 -22.7(4) . . . . ?
C70 C66 C98 K4 -27.8(4) . . . . ?
C84 C66 C98 K4 -166.9(2) . . . . ?
Zr2 C66 C98 K4 70.0(3) . . . . ?
C97 C98 C99 C100 0.8(6) . . . . ?
C66 C98 C99 C100 177.3(4) . . . . ?
K4 C98 C99 C100 -73.4(4) . . . . ?
C98 C99 C100 C101 1.9(6) . . . . ?
C98 C99 C100 C107 -175.5(4) . . . . ?
C98 C99 C100 K4 68.8(4) . . . . ?
C99 C100 C101 C102 -1.4(6) . . . . ?
C107 C100 C101 C102 176.0(5) . . . . ?
K4 C100 C101 C102 -63.1(4) . . . . ?
C100 C101 C102 C97 -1.9(6) . . . . ?
C100 C101 C102 C103 177.5(4) . . . . ?
C100 C101 C102 K4 62.2(4) . . . . ?
O8 C97 C102 C101 -178.5(4) . . . . ?
C98 C97 C102 C101 4.7(6) . . . . ?
K4 C97 C102 C101 66.7(3) . . . . ?
K3 C97 C102 C101 -124.1(3) . . . . ?
O8 C97 C102 C103 2.2(6) . . . . ?
C98 C97 C102 C103 -174.7(4) . . . . ?
K4 C97 C102 C103 -112.7(4) . . . . ?
K3 C97 C102 C103 56.6(4) . . . . ?
O8 C97 C102 K4 114.9(4) . . . . ?
C98 C97 C102 K4 -62.0(3) . . . . ?
K3 C97 C102 K4 169.3(2) . . . . ?
C101 C102 C103 C106 -1.0(6) . . . . ?
C97 C102 C103 C106 178.3(4) . . . . ?
K4 C102 C103 C106 91.1(4) . . . . ?
C101 C102 C103 C104 -121.1(4) . . . . ?
C97 C102 C103 C104 58.3(5) . . . . ?
K4 C102 C103 C104 -28.9(4) . . . . ?
C101 C102 C103 C105 118.4(4) . . . . ?
C97 C102 C103 C105 -62.3(5) . . . . ?
K4 C102 C103 C105 -149.4(3) . . . . ?
C99 C100 C107 C110 -178.3(6) . . . . ?
C101 C100 C107 C110 4.4(9) . . . . ?
K4 C100 C107 C110 -93.1(7) . . . . ?
C99 C100 C107 C108 -47.2(8) . . . . ?
C101 C100 C107 C108 135.5(6) . . . . ?
K4 C100 C107 C108 38.0(7) . . . . ?
C99 C100 C107 C109 60.9(7) . . . . ?
C101 C100 C107 C109 -116.4(6) . . . . ?
K4 C100 C107 C109 146.1(4) . . . . ?
Zr2 C67 C111 C116 -96.0(5) . . . . ?
Zr2 C67 C111 C112 83.4(5) . . . . ?
Zr2 C67 C111 K3 173.18(17) . . . 2_755 ?
C116 C111 C112 C113 -0.6(7) . . . . ?
C67 C111 C112 C113 179.9(4) . . . . ?
K3 C111 C112 C113 67.3(4) 2_755 . . . ?
C116 C111 C112 K3 -67.9(4) . . . 2_755 ?
C67 C111 C112 K3 112.6(4) . . . 2_755 ?
C111 C112 C113 C114 -0.8(8) . . . . ?
K3 C112 C113 C114 66.5(4) 2_755 . . . ?
C111 C112 C113 K3 -67.3(4) . . . 2_755 ?
C112 C113 C114 C115 2.0(7) . . . . ?
K3 C113 C114 C115 68.0(4) 2_755 . . . ?
C112 C113 C114 K3 -66.0(4) . . . 2_755 ?
C113 C114 C115 C116 -1.8(7) . . . . ?
K3 C114 C115 C116 65.7(4) 2_755 . . . ?
C113 C114 C115 K3 -67.5(4) . . . 2_755 ?
C114 C115 C116 C111 0.4(7) . . . . ?
K3 C115 C116 C111 66.2(4) 2_755 . . . ?
C114 C115 C116 K3 -65.8(4) . . . 2_755 ?
C112 C111 C116 C115 0.8(7) . . . . ?
C67 C111 C116 C115 -179.7(4) . . . . ?
K3 C111 C116 C115 -66.6(4) 2_755 . . . ?
C112 C111 C116 K3 67.3(4) . . . 2_755 ?
C67 C111 C116 K3 -113.2(4) . . . 2_755 ?
Zr2 C68 C117 C122 -99.4(4) . . . . ?
Zr2 C68 C117 C118 77.8(5) . . . . ?
Zr2 C68 C117 K3 -11.9(4) . . . . ?
C122 C117 C118 C119 1.2(6) . . . . ?
C68 C117 C118 C119 -176.1(4) . . . . ?
K3 C117 C118 C119 -73.4(4) . . . . ?
C117 C118 C119 C120 0.6(7) . . . . ?
C117 C118 C119 K3 66.0(4) . . . . ?
C118 C119 C120 C121 -0.9(8) . . . . ?
K3 C119 C120 C121 -60.7(4) . . . . ?
C118 C119 C120 K3 59.9(4) . . . . ?
C119 C120 C121 C122 -0.7(7) . . . . ?
K3 C120 C121 C122 -63.2(4) . . . . ?
C119 C120 C121 K3 62.4(5) . . . . ?
C118 C117 C122 C121 -2.9(6) . . . . ?
C68 C117 C122 C121 174.5(4) . . . . ?
K3 C117 C122 C121 73.1(4) . . . . ?
C120 C121 C122 C117 2.7(7) . . . . ?
K3 C121 C122 C117 -67.5(4) . . . . ?
C126 O9 C123 C124 13.4(9) . . . . ?
K4 O9 C123 C124 170.2(6) . . . . ?
O9 C123 C124 C125 6.8(10) . . . . ?
C123 C124 C125 C126 -24.3(11) . . . . ?
C123 O9 C126 C125 -29.1(8) . . . . ?
K4 O9 C126 C125 174.4(5) . . . . ?
C124 C125 C126 O9 32.1(9) . . . . ?
C130 O10 C127 C128 36.6(7) . . . . ?
K4 O10 C127 C128 -150.3(4) . . . . ?
O10 C127 C128 C129 -21.2(7) . . . . ?
C127 C128 C129 C130 -1.0(7) . . . . ?
C127 O10 C130 C129 -37.6(7) . . . . ?
K4 O10 C130 C129 148.5(4) . . . . ?
C128 C129 C130 O10 23.3(7) . . . . ?

_refine_diff_density_max         1.484
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.078



