# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2266537'
loop_
_audit_author_name
_audit_author_address
'Pengyan Wu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H110 Cl2 N10 O30 Zr6'
_chemical_formula_weight         2598.23

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5715(15)
_cell_length_b                   15.2988(16)
_cell_length_c                   27.002(3)
_cell_angle_alpha                79.0630(10)
_cell_angle_beta                 76.5090(10)
_cell_angle_gamma                82.186(2)
_cell_volume                     5720.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.751
_cell_measurement_theta_max      28.232

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             2636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.651
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28700
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.785
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             19802
_reflns_number_gt                15088
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1038P)²+11.1640P] 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_number_reflns         19802
_refine_ls_number_parameters     1450
_refine_ls_number_restraints     1881
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1805
_refine_ls_wR_factor_gt          0.1667
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.142
_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 -0.64427(4) 0.00981(3) 0.37932(2) 0.01912(13) Uani 1 1 d . . . . .
Zr2 Zr -0.70851(3) 0.22509(3) 0.38996(2) 0.01797(13) Uani 1 1 d . . . . .
Zr3 Zr -0.58458(4) 0.42785(3) -0.34286(2) 0.02043(13) Uani 1 1 d . . . . .
Zr4 Zr -0.81356(4) 0.49665(4) -0.30137(2) 0.02347(14) Uani 1 1 d . . . . .
Zr5 Zr -0.47724(3) 0.15244(3) 0.35680(2) 0.01897(13) Uani 1 1 d . . . . .
Zr6 Zr -0.74778(4) 0.28106(3) -0.31217(2) 0.02153(14) Uani 1 1 d . . . . .
Cl1 Cl -0.56757(11) 0.28080(10) -0.48478(5) 0.0315(3) Uani 1 1 d . . . . .
O12 O -0.4988(3) 0.2697(2) 0.29976(13) 0.0242(8) Uani 1 1 d . . . . .
O7W O -0.5185(3) 0.0283(2) 0.40350(14) 0.0234(8) Uani 1 1 d D . . . .
O16 O -0.6369(3) 0.2189(2) -0.27261(14) 0.0267(8) Uani 1 1 d . . . . .
O4W O -0.7083(2) 0.3922(2) -0.29137(13) 0.0208(8) Uani 1 1 d . . . . .
O8W O -0.5760(3) 0.2216(2) 0.41175(13) 0.0219(8) Uani 1 1 d D . . . .
O18 O -0.5856(3) 0.5041(2) -0.28243(13) 0.0234(8) Uani 1 1 d . . . . .
O11 O -0.6523(3) 0.3167(2) 0.32025(13) 0.0242(8) Uani 1 1 d . . . . .
O6W O -0.7249(3) 0.0931(2) 0.43149(13) 0.0225(8) Uani 1 1 d D . . . .
O8 O -0.8001(3) 0.1933(3) 0.34428(14) 0.0251(8) Uani 1 1 d . . . . .
O3W O -0.6964(3) 0.5233(2) -0.36349(13) 0.0257(8) Uani 1 1 d D . . . .
O15 O -0.5269(3) 0.3151(2) -0.28948(14) 0.0257(8) Uani 1 1 d . . . . .
O17 O -0.7376(3) 0.5491(3) -0.25449(14) 0.0278(9) Uani 1 1 d . . . . .
O4 O -0.3664(3) 0.2927(4) 0.04013(17) 0.0511(13) Uani 1 1 d . . . . .
O14 O -0.8369(3) 0.2774(3) -0.23470(14) 0.0289(9) Uani 1 1 d . . . . .
O2W O -0.6366(3) 0.3305(3) -0.37315(13) 0.0251(8) Uani 1 1 d D . . . .
O7 O -0.7526(3) 0.0519(2) 0.33344(14) 0.0248(8) Uani 1 1 d . . . . .
O1W O -0.8428(3) 0.3912(3) -0.33441(15) 0.0307(9) Uani 1 1 d D . . . .
O5W O -0.6116(2) 0.1391(2) 0.34746(12) 0.0189(7) Uani 1 1 d . . . . .
O13 O -0.8821(3) 0.4216(3) -0.22861(14) 0.0307(9) Uani 1 1 d . . . . .
O10 O -0.5511(3) -0.0134(2) 0.30641(14) 0.0258(8) Uani 1 1 d . . . . .
O9 O -0.4406(3) 0.0815(3) 0.28999(14) 0.0257(8) Uani 1 1 d . . . . .
O6 O -1.0573(3) 0.4207(3) 0.03098(16) 0.0454(12) Uani 1 1 d . . . . .
C38 C -0.6403(4) 0.5061(4) -0.1932(2) 0.0308(9) Uani 1 1 d . U . . .
C39 C -0.5764(4) 0.3035(4) 0.2872(2) 0.0277(10) Uani 1 1 d . U . . .
O3 O -0.3835(3) 0.3409(4) -0.07826(17) 0.0551(14) Uani 1 1 d . . . . .
N4 N -0.6061(4) 0.4407(4) -0.03963(19) 0.0413(13) Uani 1 1 d . . . . .
H4A H -0.654789 0.457512 -0.017421 0.050 Uiso 1 1 calc R U . . .
C42 C -0.5732(4) 0.2537(4) -0.2596(2) 0.0272(10) Uani 1 1 d . U . . .
C43 C -0.8184(4) 0.1492(4) 0.2688(2) 0.0289(9) Uani 1 1 d . U . . .
O5 O -1.0356(3) 0.3824(3) 0.14967(16) 0.0486(13) Uani 1 1 d . . . . .
C45 C -0.5781(4) 0.3255(4) 0.2316(2) 0.0318(10) Uani 1 1 d . U . . .
C48 C -0.5547(4) 0.4658(4) -0.1821(2) 0.0329(9) Uani 1 1 d . U . . .
H48A H -0.505180 0.452861 -0.209128 0.039 Uiso 1 1 calc R U . . .
C49 C -0.8587(4) 0.2561(4) 0.4560(2) 0.0319(11) Uani 1 1 d . U . . .
H49A H -0.904607 0.213120 0.473779 0.038 Uiso 1 1 calc R U . . .
C50 C -0.7005(5) 0.5045(4) -0.1012(2) 0.0358(9) Uani 1 1 d . U . . .
H50A H -0.749303 0.517977 -0.073856 0.043 Uiso 1 1 calc R U . . .
C51 C -0.7432(4) 0.3490(4) 0.4425(2) 0.0316(10) Uani 1 1 d . U . . .
H51A H -0.695800 0.382129 0.449399 0.038 Uiso 1 1 calc R U . . .
C52 C -0.4658(4) 0.2161(4) -0.1411(2) 0.0345(9) Uani 1 1 d . U . . .
H52A H -0.413296 0.230784 -0.131422 0.041 Uiso 1 1 calc R U . . .
C54 C -0.8525(4) 0.1968(4) 0.1697(2) 0.0349(9) Uani 1 1 d . U . . .
N3 N -0.5907(4) 0.3869(4) 0.07506(19) 0.0420(14) Uani 1 1 d . . . . .
H3A H -0.644882 0.412576 0.070096 0.050 Uiso 1 1 calc R U . . .
C57 C -0.5557(4) 0.2202(4) -0.2073(2) 0.0309(10) Uani 1 1 d . U . . .
C59 C -0.8551(5) 0.1594(4) -0.3034(3) 0.0435(12) Uani 1 1 d . U . . .
H59A H -0.913945 0.150563 -0.277438 0.052 Uiso 1 1 calc R U . . .
C61 C -0.4786(4) 0.2420(4) -0.1916(2) 0.0342(9) Uani 1 1 d . U . . .
H61A H -0.434113 0.275076 -0.215580 0.041 Uiso 1 1 calc R U . . .
C63 C -0.5332(5) 0.3973(4) -0.0199(2) 0.0355(10) Uani 1 1 d . U . . .
N6 N -0.5101(4) 0.0889(4) 0.06315(19) 0.0401(13) Uani 1 1 d . . . . .
H6A H -0.567381 0.091282 0.059324 0.048 Uiso 1 1 calc R U . . .
N5 N -0.5293(4) 0.1415(4) -0.05256(19) 0.0410(13) Uani 1 1 d . . . . .
H5A H -0.582628 0.135286 -0.031062 0.049 Uiso 1 1 calc R U . . .
C67 C -0.6551(4) 0.5218(4) -0.2465(2) 0.0283(10) Uani 1 1 d . U . . .
C68 C -0.4974(4) 0.0717(4) 0.1151(2) 0.0342(9) Uani 1 1 d . U . . .
C69 C -0.4366(5) 0.3554(4) -0.0378(2) 0.0374(9) Uani 1 1 d . U . . .
C70 C -0.8751(4) 0.3211(4) -0.1518(2) 0.0331(10) Uani 1 1 d . U . . .
C71 C -0.6213(4) 0.1688(4) -0.1711(2) 0.0350(10) Uani 1 1 d . U . . .
H71A H -0.671597 0.150858 -0.181226 0.042 Uiso 1 1 calc R U . . .
C72 C -1.0031(5) 0.3732(4) 0.0546(2) 0.0357(10) Uani 1 1 d . U . . .
N2 N -0.8618(4) 0.2179(4) 0.11853(19) 0.0419(14) Uani 1 1 d . . . . .
H2A H -0.827187 0.183643 0.098177 0.050 Uiso 1 1 calc R U . . .
C74 C -0.7887(4) 0.1297(4) 0.3184(2) 0.0264(9) Uani 1 1 d . U . . .
N1 N -0.8785(4) 0.2597(4) 0.00579(19) 0.0438(14) Uani 1 1 d . . . . .
H1A H -0.842744 0.212175 0.014034 0.053 Uiso 1 1 calc R U . . .
C76 C -0.4956(5) 0.3185(4) 0.1941(2) 0.0339(9) Uani 1 1 d . U . . .
H76A H -0.438051 0.300865 0.204092 0.041 Uiso 1 1 calc R U . . .
C77 C -0.8973(4) 0.3884(4) -0.1225(2) 0.0356(9) Uani 1 1 d . U . . .
H77A H -0.910505 0.446758 -0.138371 0.043 Uiso 1 1 calc R U . . .
C78 C -0.4971(5) 0.3374(4) 0.1418(2) 0.0350(9) Uani 1 1 d . U . . .
H78A H -0.441174 0.332008 0.117100 0.042 Uiso 1 1 calc R U . . .
C79 C -0.7953(4) 0.3771(4) 0.4039(2) 0.0343(11) Uani 1 1 d . U . . .
H79A H -0.788601 0.432302 0.378660 0.041 Uiso 1 1 calc R U . . .
C80 C -0.5403(5) 0.4443(4) -0.1323(2) 0.0349(9) Uani 1 1 d . U . . .
H80A H -0.481928 0.417863 -0.125988 0.042 Uiso 1 1 calc R U . . .
O2 O -0.2747(4) 0.0657(4) 0.02752(18) 0.0575(14) Uani 1 1 d . . . . .
C82 C -0.8667(4) 0.3210(4) 0.4119(2) 0.0311(10) Uani 1 1 d . U . . .
H82A H -0.918192 0.329693 0.393208 0.037 Uiso 1 1 calc R U . . .
C83 C -0.4433(4) 0.1016(4) 0.0197(2) 0.0358(10) Uani 1 1 d . U . . .
C84 C -0.6114(5) 0.1447(4) -0.1204(2) 0.0373(9) Uani 1 1 d . U . . .
H84A H -0.656896 0.113084 -0.096219 0.045 Uiso 1 1 calc R U . . .
C85 C -0.5824(4) 0.3642(4) 0.1270(2) 0.0353(10) Uani 1 1 d . U . . .
C86 C -0.7672(5) 0.1161(4) -0.2997(3) 0.0417(12) Uani 1 1 d . U . . .
H86A H -0.753637 0.071692 -0.270361 0.050 Uiso 1 1 calc R U . . .
C87 C -0.3353(4) 0.1028(5) 0.3988(3) 0.0399(11) Uani 1 1 d . U . . .
H87A H -0.328631 0.048715 0.424282 0.048 Uiso 1 1 calc R U . . .
C88 C -0.8574(4) 0.2329(4) -0.1285(2) 0.0350(9) Uani 1 1 d . U . . .
H88A H -0.843795 0.187099 -0.148037 0.042 Uiso 1 1 calc R U . . .
C89 C -0.4238(4) 0.0920(4) 0.1818(2) 0.0339(9) Uani 1 1 d . U . . .
H89A H -0.377101 0.115886 0.191888 0.041 Uiso 1 1 calc R U . . .
C90 C -0.3121(4) 0.1980(5) 0.3228(3) 0.0399(11) Uani 1 1 d . U . . .
H90A H -0.285315 0.222211 0.286772 0.048 Uiso 1 1 calc R U . . .
C91 C -0.8815(5) 0.2824(4) -0.0469(2) 0.0358(9) Uani 1 1 d . U . . .
C93 C -0.7631(6) -0.1001(4) 0.4254(3) 0.0493(13) Uani 1 1 d . U . . .
H93A H -0.831383 -0.084771 0.436606 0.059 Uiso 1 1 calc R U . . .
C95 C -0.9938(5) 0.3533(4) 0.1106(2) 0.0347(10) Uani 1 1 d . U . . .
C97 C -0.8645(4) 0.3415(4) -0.2087(2) 0.0308(10) Uani 1 1 d . U . . .
C98 C -0.4269(4) 0.1062(4) 0.1299(2) 0.0342(9) Uani 1 1 d . U . . .
H98A H -0.382238 0.138372 0.105484 0.041 Uiso 1 1 calc R U . . .
C99 C -0.7051(5) 0.1341(4) -0.3469(3) 0.0427(12) Uani 1 1 d . U . . .
H99A H -0.640906 0.104783 -0.356345 0.051 Uiso 1 1 calc R U . . .
C100 C -0.3009(4) 0.1096(5) 0.3454(3) 0.0401(11) Uani 1 1 d . U . . .
H10A H -0.265671 0.060977 0.327726 0.048 Uiso 1 1 calc R U . . .
C101 C -0.6145(4) 0.4629(4) -0.0918(2) 0.0351(10) Uani 1 1 d . U . . .
C102 C -0.4885(4) 0.0430(4) 0.2190(2) 0.0303(9) Uani 1 1 d . U . . .
C103 C -0.7143(5) 0.5266(4) -0.1523(2) 0.0350(10) Uani 1 1 d . U . . .
H10B H -0.772071 0.554528 -0.158818 0.042 Uiso 1 1 calc R U . . .
C104 C -0.9177(5) 0.2847(4) 0.0961(2) 0.0354(10) Uani 1 1 d . U . . .
C105 C -0.4287(5) 0.3315(4) 0.0182(2) 0.0371(9) Uani 1 1 d . U . . .
C106 C -0.8866(4) 0.2537(4) 0.2057(2) 0.0351(9) Uani 1 1 d . U . . .
H10C H -0.921526 0.307661 0.196830 0.042 Uiso 1 1 calc R U . . .
C107 C -0.5555(4) 0.0057(4) 0.2027(2) 0.0335(9) Uani 1 1 d . U . . .
H10E H -0.597650 -0.029717 0.226849 0.040 Uiso 1 1 calc R U . . .
C108 C -0.8603(5) 0.2138(4) -0.0756(2) 0.0372(10) Uani 1 1 d . U . . .
H10F H -0.848061 0.155251 -0.059813 0.045 Uiso 1 1 calc R U . . .
C109 C -0.5610(4) 0.0202(4) 0.1509(2) 0.0339(9) Uani 1 1 d . U . . .
H10G H -0.607007 -0.004451 0.140579 0.041 Uiso 1 1 calc R U . . .
C110 C -0.9005(5) 0.3713(4) -0.0698(2) 0.0364(9) Uani 1 1 d . U . . .
H11A H -0.914684 0.417256 -0.050318 0.044 Uiso 1 1 calc R U . . .
C111 C -0.9069(5) 0.6069(5) -0.3581(3) 0.0515(13) Uani 1 1 d . U . . .
H11B H -0.899409 0.611311 -0.395495 0.062 Uiso 1 1 calc R U . . .
C113 C -0.3525(4) 0.2483(5) 0.3612(2) 0.0382(11) Uani 1 1 d . U . . .
H11C H -0.357725 0.313469 0.358795 0.046 Uiso 1 1 calc R U . . .
C114 C -0.5337(4) 0.1676(4) -0.1055(2) 0.0358(10) Uani 1 1 d . U . . .
C116 C -0.7824(4) 0.2751(4) 0.4748(2) 0.0327(11) Uani 1 1 d . U . . .
H11D H -0.766895 0.247704 0.508107 0.039 Uiso 1 1 calc R U . . .
C117 C -0.6635(5) 0.3507(4) 0.2158(2) 0.0365(10) Uani 1 1 d . U . . .
H11E H -0.719595 0.355363 0.240416 0.044 Uiso 1 1 calc R U . . .
C118 C -0.3397(5) 0.0903(5) 0.0043(2) 0.0406(11) Uani 1 1 d D U . . .
C119 C -0.7902(5) 0.0902(4) 0.2343(2) 0.0352(9) Uani 1 1 d . U . . .
H11F H -0.820195 0.035845 0.249999 0.042 Uiso 1 1 calc R U . . .
H11G H -0.722472 0.075122 0.231095 0.042 Uiso 1 1 calc R U . . .
C120 C -0.4986(5) 0.5368(5) -0.4165(3) 0.0509(13) Uani 1 1 d . U . . .
H12A H -0.525907 0.595257 -0.431277 0.061 Uiso 1 1 calc R U . . .
C121 C -0.4516(5) 0.1255(4) -0.0321(2) 0.0373(9) Uani 1 1 d . U . . .
C123 C -0.6284(6) -0.1582(4) 0.3819(3) 0.0522(13) Uani 1 1 d . U . . .
H12B H -0.584429 -0.191269 0.356986 0.063 Uiso 1 1 calc R U . . .
C124 C -0.9238(5) 0.3024(4) 0.0445(2) 0.0356(10) Uani 1 1 d . U . . .
O1 O -0.2955(4) 0.1192(5) -0.09304(19) 0.0747(19) Uani 1 1 d . . . . .
C127 C -0.9683(6) 0.5866(5) -0.2734(3) 0.0627(15) Uani 1 1 d . U . . .
H12C H -1.012489 0.572563 -0.240169 0.075 Uiso 1 1 calc R U . . .
C128 C -0.6664(5) 0.3688(4) 0.1645(2) 0.0372(9) Uani 1 1 d . U . . .
H12D H -0.724281 0.384157 0.154581 0.045 Uiso 1 1 calc R U . . .
C129 C -0.4926(4) 0.0367(4) 0.2752(2) 0.0275(10) Uani 1 1 d . U . . .
C130 C -0.3720(4) 0.1788(5) 0.4092(3) 0.0450(12) Uani 1 1 d . U . . .
H13A H -0.393427 0.192752 0.444328 0.054 Uiso 1 1 calc DR U . . .
C133 C -0.8486(5) 0.2068(5) -0.3539(3) 0.0431(12) Uani 1 1 d . U . . .
H13B H -0.901881 0.236314 -0.369215 0.052 Uiso 1 1 calc R U . . .
C134 C -0.8686(4) 0.2301(4) 0.2539(2) 0.0336(9) Uani 1 1 d . U . . .
H13C H -0.890384 0.269204 0.277569 0.040 Uiso 1 1 calc R U . . .
C135 C -0.5258(5) 0.3740(4) 0.0326(2) 0.0366(10) Uani 1 1 d . U . . .
C138 C -0.4394(5) 0.3950(5) -0.4109(3) 0.0492(13) Uani 1 1 d . U . . .
H13D H -0.418141 0.336496 -0.421536 0.059 Uiso 1 1 calc R U . . .
C139 C -0.3491(5) 0.1146(5) -0.0500(2) 0.0424(11) Uani 1 1 d D U . . .
C141 C -0.4476(5) 0.5217(5) -0.3786(3) 0.0495(13) Uani 1 1 d . U . . .
H14A H -0.430092 0.567167 -0.362291 0.059 Uiso 1 1 calc R U . . .
C142 C -0.9751(5) 0.5605(5) -0.3195(3) 0.0550(14) Uani 1 1 d . U . . .
H14B H -1.024257 0.527427 -0.324614 0.066 Uiso 1 1 calc R U . . .
C144 C -0.6127(6) -0.1453(4) 0.4293(3) 0.0491(13) Uani 1 1 d . U . . .
H14C H -0.555967 -0.167868 0.443160 0.059 Uiso 1 1 calc R U . . .
C145 C -0.4921(5) 0.4608(5) -0.4349(3) 0.0481(13) Uani 1 1 d . U . . .
H14D H -0.516216 0.455650 -0.465120 0.058 Uiso 1 1 calc R U . . .
C148 C -0.7207(5) -0.1309(4) 0.3814(3) 0.0475(12) Uani 1 1 d . U . . .
H14E H -0.753557 -0.140290 0.355306 0.057 Uiso 1 1 calc R U . . .
C151 C -0.8661(5) 0.6579(5) -0.3336(3) 0.0557(14) Uani 1 1 d . U . . .
H15A H -0.823144 0.703652 -0.351249 0.067 Uiso 1 1 calc R U . . .
C152 C -0.7544(5) 0.1906(4) -0.3807(3) 0.0400(11) Uani 1 1 d . U . . .
H15B H -0.730709 0.207491 -0.417900 0.048 Uiso 1 1 calc R U . . .
C154 C -0.9044(6) 0.6451(5) -0.2833(3) 0.0573(14) Uani 1 1 d . U . . .
H15C H -0.893870 0.679828 -0.258514 0.069 Uiso 1 1 calc R U . . .
C156 C -0.6971(6) -0.1083(4) 0.4561(3) 0.0478(13) Uani 1 1 d . U . . .
H15D H -0.710887 -0.100764 0.492453 0.057 Uiso 1 1 calc R U . . .
C167 C -0.8065(5) 0.1130(4) 0.1850(2) 0.0371(9) Uani 1 1 d . U . . .
H16A H -0.786908 0.072704 0.161900 0.045 Uiso 1 1 calc R U . . .
C195 C -0.4082(5) 0.4270(6) -0.3750(3) 0.0556(13) Uani 1 1 d . U . . .
H19A H -0.359228 0.397841 -0.356271 0.067 Uiso 1 1 calc R U . . .
O21 O 0.0896(5) 0.6742(7) 0.4572(4) 0.145(4) Uani 1 1 d D . . . .
C35 C 0.3010(4) 0.6383(3) 0.55240(18) 0.0233(10) Uani 1 1 d D U . . .
H35A H 0.329728 0.688967 0.556021 0.035 Uiso 1 1 calc R U . . .
H35B H 0.254003 0.621688 0.583047 0.035 Uiso 1 1 calc R U . . .
H35C H 0.348728 0.589069 0.547353 0.035 Uiso 1 1 calc R U . . .
C53 C 0.2595(5) 0.6597(5) 0.5112(2) 0.0439(13) Uani 1 1 d D U . . .
H53A H 0.214708 0.711618 0.517035 0.053 Uiso 1 1 calc R U . . .
H53B H 0.308663 0.679264 0.481631 0.053 Uiso 1 1 calc R U . . .
N21 N 0.2141(4) 0.6025(4) 0.49673(19) 0.0429(14) Uani 1 1 d D . . . .
C92 C 0.2150(5) 0.5098(5) 0.5232(3) 0.0509(14) Uani 1 1 d . U . . .
H92A H 0.233698 0.506264 0.555777 0.061 Uiso 1 1 calc R U . . .
H92B H 0.262109 0.472950 0.502344 0.061 Uiso 1 1 calc R U . . .
C125 C 0.1201(6) 0.4727(6) 0.5335(3) 0.0638(19) Uani 1 1 d . U . . .
H12E H 0.124966 0.411958 0.550857 0.096 Uiso 1 1 calc R U . . .
H12F H 0.073388 0.508017 0.554802 0.096 Uiso 1 1 calc R U . . .
H12G H 0.101811 0.474690 0.501348 0.096 Uiso 1 1 calc R U . . .
C147 C 0.1806(5) 0.6320(5) 0.4496(3) 0.0516(14) Uani 1 1 d D U . . .
H14F H 0.216713 0.623552 0.417321 0.062 Uiso 1 1 calc R U . . .
Cl2 Cl -0.71434(12) 0.11391(13) 0.03689(6) 0.0488(4) Uani 1 1 d . . . . .
O201 O -0.1375(3) -0.0398(3) 0.48906(16) 0.0402(11) Uani 1 1 d . . . . .
O200 O -0.0428(3) 0.3604(4) -0.3189(2) 0.0618(14) Uani 1 1 d . . . . .
N201 N -0.0653(3) 0.0060(3) 0.40604(18) 0.0308(11) Uani 1 1 d . . . . .
N200 N -0.1641(4) 0.3048(4) -0.2622(2) 0.0496(15) Uani 1 1 d . . . . .
C209 C -0.0586(5) 0.0043(5) 0.3514(2) 0.0420(12) Uani 1 1 d . U . . .
H20A H -0.060475 0.065161 0.332867 0.050 Uiso 1 1 calc R U . . .
H20B H -0.113277 -0.021839 0.347693 0.050 Uiso 1 1 calc R U . . .
C208 C -0.1252(4) -0.0402(4) 0.4428(2) 0.0381(12) Uani 1 1 d . U . . .
H20V H -0.161230 -0.076380 0.432451 0.046 Uiso 1 1 calc R U . . .
C207 C -0.0099(5) 0.0668(5) 0.4202(3) 0.0400(12) Uani 1 1 d . U . . .
H20C H 0.049158 0.073078 0.394853 0.048 Uiso 1 1 calc R U . . .
H20D H 0.005189 0.042085 0.453500 0.048 Uiso 1 1 calc R U . . .
C206 C -0.2308(5) 0.3589(6) -0.2909(3) 0.0568(14) Uani 1 1 d . U . . .
H20E H -0.283083 0.324592 -0.289137 0.068 Uiso 1 1 calc R U . . .
H20F H -0.199366 0.373301 -0.326854 0.068 Uiso 1 1 calc R U . . .
C205 C -0.0720(5) 0.3126(6) -0.2783(3) 0.0540(15) Uani 1 1 d . U . . .
H20G H -0.029765 0.281542 -0.258588 0.065 Uiso 1 1 calc R U . . .
C204 C 0.0300(5) -0.0480(5) 0.3273(3) 0.0518(16) Uani 1 1 d . U . . .
H20H H 0.030696 -0.046915 0.291556 0.078 Uiso 1 1 calc R U . . .
H20I H 0.084421 -0.021693 0.330071 0.078 Uiso 1 1 calc R U . . .
H20J H 0.031606 -0.108716 0.344901 0.078 Uiso 1 1 calc R U . . .
C203 C -0.2022(6) 0.2427(5) -0.2161(3) 0.0548(15) Uani 1 1 d . U . . .
H20K H -0.258340 0.272320 -0.196585 0.066 Uiso 1 1 calc R U . . .
H20L H -0.155647 0.227733 -0.194570 0.066 Uiso 1 1 calc R U . . .
C202 C -0.2277(6) 0.1572(5) -0.2277(3) 0.0597(18) Uani 1 1 d . U . . .
H20M H -0.252210 0.119443 -0.195919 0.090 Uiso 1 1 calc R U . . .
H20N H -0.274964 0.171192 -0.248271 0.090 Uiso 1 1 calc R U . . .
H20O H -0.172192 0.126569 -0.246254 0.090 Uiso 1 1 calc R U . . .
C201 C -0.0656(6) 0.1579(5) 0.4227(3) 0.0634(19) Uani 1 1 d . U . . .
H20P H -0.028558 0.197098 0.432003 0.095 Uiso 1 1 calc R U . . .
H20Q H -0.079745 0.182587 0.389584 0.095 Uiso 1 1 calc R U . . .
H20R H -0.123628 0.151656 0.448116 0.095 Uiso 1 1 calc R U . . .
C200 C -0.2691(6) 0.4442(6) -0.2701(4) 0.072(2) Uani 1 1 d . U . . .
H20S H -0.312627 0.477868 -0.289970 0.108 Uiso 1 1 calc R U . . .
H20T H -0.301335 0.430251 -0.234657 0.108 Uiso 1 1 calc R U . . .
H20U H -0.217661 0.478935 -0.272354 0.108 Uiso 1 1 calc R U . . .
O301 O -0.2511(4) 0.5112(3) -0.0435(2) 0.0080(12) Uani 0.5 1 d D U P . .
O300 O -0.8232(5) 0.0448(4) -0.1731(3) 0.0215(16) Uani 0.5 1 d . . P . .
N301 N -0.1754(5) 0.3870(4) -0.0779(2) 0.0150(17) Uani 0.5 1 d D U P . .
N300 N -0.8582(6) -0.0961(6) -0.1341(3) 0.0230(19) Uani 0.5 1 d . . P . .
C310 C -0.8192(8) -0.0176(7) -0.1415(4) 0.0240(17) Uani 0.5 1 d . U P . .
H31A H -0.783905 -0.013382 -0.117563 0.029 Uiso 0.5 1 calc R U P . .
C309 C -0.2086(7) 0.4348(6) -0.0385(4) 0.0277(14) Uani 0.5 1 d D U P . .
H30S H -0.198881 0.408741 -0.005844 0.033 Uiso 0.5 1 calc R U P . .
C308 C -0.2021(7) 0.4186(7) -0.1278(3) 0.0302(18) Uani 0.5 1 d D U P . .
H30A H -0.261016 0.457135 -0.122841 0.036 Uiso 0.5 1 calc R U P . .
H30B H -0.212682 0.367773 -0.141757 0.036 Uiso 0.5 1 calc R U P . .
C307 C -0.7941(8) -0.2540(8) -0.1118(5) 0.032(2) Uani 0.5 1 d . U P . .
H30C H -0.790337 -0.299346 -0.082260 0.048 Uiso 0.5 1 calc R U P . .
H30D H -0.826989 -0.274234 -0.133799 0.048 Uiso 0.5 1 calc R U P . .
H30E H -0.731272 -0.241984 -0.130530 0.048 Uiso 0.5 1 calc R U P . .
C306 C -0.9243(8) -0.1026(8) -0.1673(4) 0.0292(18) Uani 0.5 1 d . U P . .
H30F H -0.989599 -0.090438 -0.156958 0.035 Uiso 0.5 1 calc R U P . .
C305 C -0.1265(8) 0.4695(8) -0.1660(4) 0.037(2) Uani 0.5 1 d D U P . .
H30G H -0.146277 0.489079 -0.198136 0.056 Uiso 0.5 1 calc R U P . .
H30H H -0.116648 0.520464 -0.152590 0.056 Uiso 0.5 1 calc R U P . .
H30I H -0.068350 0.431169 -0.171492 0.056 Uiso 0.5 1 calc R U P . .
C304 C -0.8465(8) -0.1705(8) -0.0945(5) 0.0319(18) Uani 0.5 1 d . U P . .
H30J H -0.870213 -0.167030 -0.059707 0.038 Uiso 0.5 1 calc R U P . .
C303 C -0.1156(7) 0.3046(6) -0.0685(4) 0.0391(19) Uani 0.5 1 d D U P . .
H30K H -0.085138 0.308390 -0.040772 0.047 Uiso 0.5 1 calc R U P . .
H30R H -0.066007 0.300462 -0.099222 0.047 Uiso 0.5 1 calc R U P . .
C302 C -0.8822(10) -0.1282(9) -0.2149(5) 0.041(2) Uani 0.5 1 d . U P . .
H30L H -0.930298 -0.130547 -0.233437 0.061 Uiso 0.5 1 calc R U P . .
H30M H -0.839289 -0.085542 -0.234454 0.061 Uiso 0.5 1 calc R U P . .
H30N H -0.847850 -0.186173 -0.209581 0.061 Uiso 0.5 1 calc R U P . .
C301 C -0.1622(10) 0.2212(6) -0.0550(5) 0.047(2) Uani 0.5 1 d D U P . .
H30O H -0.116045 0.171234 -0.049686 0.071 Uiso 0.5 1 calc R U P . .
H30P H -0.210129 0.222969 -0.023964 0.071 Uiso 0.5 1 calc R U P . .
H30Q H -0.190935 0.215015 -0.082607 0.071 Uiso 0.5 1 calc R U P . .
H1WA H -0.906(2) 0.377(5) -0.329(3) 0.071 Uiso 1 1 d D U . . .
H3WA H -0.6901(13) 0.4924(8) -0.3831(5) 0.071 Uiso 1 1 d D U . . .
H7WA H -0.489(5) -0.010(4) 0.428(2) 0.071 Uiso 1 1 d D U . . .
H2WA H -0.609(5) 0.306(5) -0.4033(19) 0.071 Uiso 1 1 d D U . . .
H8WA H -0.570(6) 0.235(5) 0.4434(17) 0.071 Uiso 1 1 d D U . . .
H6WA H -0.776(4) 0.078(5) 0.460(2) 0.071 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O5W 2.074(3) . ?
Zr1 O6W 2.119(4) . ?
Zr1 O7W 2.153(4) . ?
Zr1 O10 2.175(4) . ?
Zr1 O7 2.185(4) . ?
Zr1 C93 2.523(7) . ?
Zr1 C156 2.524(7) . ?
Zr1 C144 2.538(6) . ?
Zr1 C123 2.538(7) . ?
Zr1 C148 2.541(7) . ?
Zr1 Zr2 3.3468(8) . ?
Zr1 Zr5 3.3622(7) . ?
Zr2 O5W 2.086(3) . ?
Zr2 O6W 2.130(4) . ?
Zr2 O8W 2.137(4) . ?
Zr2 O8 2.170(4) . ?
Zr2 O11 2.184(4) . ?
Zr2 C116 2.507(6) . ?
Zr2 C51 2.507(6) . ?
Zr2 C49 2.533(6) . ?
Zr2 C79 2.541(6) . ?
Zr2 C82 2.567(6) . ?
Zr2 Zr5 3.3681(8) . ?
Zr3 O4W 2.071(3) . ?
Zr3 O2W 2.126(4) . ?
Zr3 O3W 2.137(4) . ?
Zr3 O18 2.174(4) . ?
Zr3 O15 2.233(4) . ?
Zr3 C195 2.512(7) . ?
Zr3 C141 2.516(6) . ?
Zr3 C138 2.520(6) . ?
Zr3 C145 2.529(6) . ?
Zr3 C120 2.539(7) . ?
Zr3 Zr6 3.3484(8) . ?
Zr3 Zr4 3.3532(8) . ?
Zr4 O4W 2.084(4) . ?
Zr4 O3W 2.118(4) . ?
Zr4 O1W 2.119(4) . ?
Zr4 O13 2.172(4) . ?
Zr4 O17 2.181(4) . ?
Zr4 C127 2.511(7) . ?
Zr4 C111 2.532(7) . ?
Zr4 C151 2.533(7) . ?
Zr4 C154 2.539(7) . ?
Zr4 C142 2.542(7) . ?
Zr4 Zr6 3.3552(8) . ?
Zr5 O5W 2.073(3) . ?
Zr5 O8W 2.140(4) . ?
Zr5 O7W 2.146(4) . ?
Zr5 O12 2.171(4) . ?
Zr5 O9 2.203(4) . ?
Zr5 C130 2.433(6) . ?
Zr5 C90 2.511(6) . ?
Zr5 C113 2.523(6) . ?
Zr5 C100 2.526(6) . ?
Zr5 C87 2.547(6) . ?
Zr6 O4W 2.077(4) . ?
Zr6 O1W 2.118(4) . ?
Zr6 O2W 2.127(4) . ?
Zr6 O16 2.159(4) . ?
Zr6 O14 2.185(4) . ?
Zr6 C86 2.528(6) . ?
Zr6 C59 2.534(6) . ?
Zr6 C133 2.536(6) . ?
Zr6 C152 2.536(6) . ?
Zr6 C99 2.543(6) . ?
O12 C39 1.270(7) . ?
O16 C42 1.275(7) . ?
O18 C67 1.268(7) . ?
O11 C39 1.269(7) . ?
O8 C74 1.274(7) . ?
O15 C42 1.273(7) . ?
O17 C67 1.271(7) . ?
O4 C105 1.224(8) . ?
O14 C97 1.280(7) . ?
O7 C74 1.267(7) . ?
O13 C97 1.260(7) . ?
O10 C129 1.274(7) . ?
O9 C129 1.261(7) . ?
O6 C72 1.209(7) . ?
C38 C48 1.386(8) . ?
C38 C103 1.401(8) . ?
C38 C67 1.475(7) . ?
C39 C45 1.479(8) . ?
O3 C69 1.222(7) . ?
N4 C63 1.338(8) . ?
N4 C101 1.414(7) . ?
C42 C57 1.477(8) . ?
C43 C119 1.375(8) . ?
C43 C134 1.389(8) . ?
C43 C74 1.469(7) . ?
O5 C95 1.218(7) . ?
C45 C76 1.386(8) . ?
C45 C117 1.392(9) . ?
C48 C80 1.379(8) . ?
C49 C116 1.408(9) . ?
C49 C82 1.416(8) . ?
C50 C101 1.383(9) . ?
C50 C103 1.412(8) . ?
C51 C116 1.390(9) . ?
C51 C79 1.400(9) . ?
C52 C114 1.392(9) . ?
C52 C61 1.396(8) . ?
C54 C106 1.388(8) . ?
C54 N2 1.393(7) . ?
C54 C167 1.399(9) . ?
N3 C135 1.334(8) . ?
N3 C85 1.408(7) . ?
C57 C61 1.389(9) . ?
C57 C71 1.400(8) . ?
C59 C86 1.376(10) . ?
C59 C133 1.406(9) . ?
C63 C135 1.420(8) . ?
C63 C69 1.476(9) . ?
N6 C83 1.340(8) . ?
N6 C68 1.429(7) . ?
N5 C121 1.345(8) . ?
N5 C114 1.423(7) . ?
C68 C109 1.380(9) . ?
C68 C98 1.383(9) . ?
C69 C105 1.514(8) . ?
C70 C77 1.374(8) . ?
C70 C88 1.394(9) . ?
C70 C97 1.482(8) . ?
C71 C84 1.384(8) . ?
C72 C124 1.486(9) . ?
C72 C95 1.519(8) . ?
N2 C104 1.357(8) . ?
N1 C124 1.333(8) . ?
N1 C91 1.409(8) . ?
C76 C78 1.391(8) . ?
C77 C110 1.388(8) . ?
C78 C85 1.381(9) . ?
C79 C82 1.390(9) . ?
C80 C101 1.389(8) . ?
O2 C118 1.235(8) . ?
C83 C121 1.406(8) . ?
C83 C118 1.465(9) . ?
C84 C114 1.394(9) . ?
C85 C128 1.398(9) . ?
C86 C99 1.384(9) . ?
C87 C130 1.266(9) . ?
C87 C100 1.402(9) . ?
C88 C108 1.392(8) . ?
C89 C98 1.385(8) . ?
C89 C102 1.387(8) . ?
C90 C100 1.380(10) . ?
C90 C113 1.382(9) . ?
C91 C108 1.380(9) . ?
C91 C110 1.402(9) . ?
C93 C148 1.345(10) . ?
C93 C156 1.388(10) . ?
C95 C104 1.458(9) . ?
C99 C152 1.389(10) . ?
C102 C107 1.385(8) . ?
C102 C129 1.489(8) . ?
C104 C124 1.388(8) . ?
C105 C135 1.471(9) . ?
C106 C134 1.361(8) . ?
C107 C109 1.394(8) . ?
C111 C151 1.381(11) . ?
C111 C142 1.417(11) . ?
C113 C130 1.510(9) . ?
C117 C128 1.369(8) . ?
C118 C139 1.476(7) . ?
C119 C167 1.378(8) . ?
C120 C145 1.333(10) . ?
C120 C141 1.367(11) . ?
C121 C139 1.456(9) . ?
C123 C148 1.355(10) . ?
C123 C144 1.405(11) . ?
O1 C139 1.235(8) . ?
C127 C154 1.328(12) . ?
C127 C142 1.404(11) . ?
C133 C152 1.408(10) . ?
C138 C145 1.341(11) . ?
C138 C195 1.354(11) . ?
C141 C195 1.477(11) . ?
C144 C156 1.381(11) . ?
C151 C154 1.330(11) . ?
O21 C147 1.382(7) . ?
C35 C53 1.353(6) . ?
C53 N21 1.329(8) . ?
N21 C147 1.439(8) . ?
N21 C92 1.462(9) . ?
C92 C125 1.511(11) . ?
O201 C208 1.222(7) . ?
O200 C205 1.217(9) . ?
N201 C208 1.320(8) . ?
N201 C209 1.462(8) . ?
N201 C207 1.464(8) . ?
N200 C205 1.325(9) . ?
N200 C206 1.456(9) . ?
N200 C203 1.460(9) . ?
C209 C204 1.501(10) . ?
C207 C201 1.520(10) . ?
C206 C200 1.504(12) . ?
C203 C202 1.514(11) . ?
O301 C309 1.245(8) . ?
O300 C310 1.159(13) . ?
N301 C309 1.365(8) . ?
N301 C303 1.449(7) . ?
N301 C308 1.464(8) . ?
N300 C310 1.359(14) . ?
N300 C304 1.429(14) . ?
N300 C306 1.484(14) . ?
C308 C305 1.510(8) . ?
C307 C304 1.493(17) . ?
C306 C302 1.393(17) . ?
C303 C301 1.471(9) . ?

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
O5W Zr1 O6W 73.75(13) . . ?
O5W Zr1 O7W 73.26(13) . . ?
O6W Zr1 O7W 89.30(14) . . ?
O5W Zr1 O10 79.70(13) . . ?
O6W Zr1 O10 153.19(14) . . ?
O7W Zr1 O10 86.56(14) . . ?
O5W Zr1 O7 79.62(13) . . ?
O6W Zr1 O7 86.94(14) . . ?
O7W Zr1 O7 152.59(14) . . ?
O10 Zr1 O7 84.71(14) . . ?
O5W Zr1 C93 150.8(2) . . ?
O6W Zr1 C93 84.0(2) . . ?
O7W Zr1 C93 126.0(2) . . ?
O10 Zr1 C93 119.4(2) . . ?
O7 Zr1 C93 80.57(19) . . ?
O5W Zr1 C156 151.32(19) . . ?
O6W Zr1 C156 80.6(2) . . ?
O7W Zr1 C156 94.1(2) . . ?
O10 Zr1 C156 126.1(2) . . ?
O7 Zr1 C156 112.0(2) . . ?
C93 Zr1 C156 31.9(2) . . ?
O5W Zr1 C144 153.63(19) . . ?
O6W Zr1 C144 108.8(2) . . ?
O7W Zr1 C144 80.47(19) . . ?
O10 Zr1 C144 96.6(2) . . ?
O7 Zr1 C144 126.3(2) . . ?
C93 Zr1 C144 52.2(2) . . ?
C156 Zr1 C144 31.6(2) . . ?
O5W Zr1 C123 154.1(2) . . ?
O6W Zr1 C123 132.2(2) . . ?
O7W Zr1 C123 102.0(2) . . ?
O10 Zr1 C123 74.5(2) . . ?
O7 Zr1 C123 100.6(2) . . ?
C93 Zr1 C123 51.7(3) . . ?
C156 Zr1 C123 52.6(2) . . ?
C144 Zr1 C123 32.1(2) . . ?
O5W Zr1 C148 152.53(19) . . ?
O6W Zr1 C148 113.5(2) . . ?
O7W Zr1 C148 131.19(19) . . ?
O10 Zr1 C148 88.7(2) . . ?
O7 Zr1 C148 74.55(19) . . ?
C93 Zr1 C148 30.8(2) . . ?
C156 Zr1 C148 52.0(2) . . ?
C144 Zr1 C148 51.9(2) . . ?
C123 Zr1 C148 30.9(2) . . ?
O5W Zr1 Zr2 36.55(9) . . ?
O6W Zr1 Zr2 38.16(10) . . ?
O7W Zr1 Zr2 85.28(10) . . ?
O10 Zr1 Zr2 115.04(10) . . ?
O7 Zr1 Zr2 75.10(10) . . ?
C93 Zr1 Zr2 116.91(18) . . ?
C156 Zr1 Zr2 118.71(17) . . ?
C144 Zr1 Zr2 144.32(18) . . ?
C123 Zr1 Zr2 168.58(18) . . ?
C148 Zr1 Zr2 139.09(18) . . ?
O5W Zr1 Zr5 35.81(9) . . ?
O6W Zr1 Zr5 85.66(10) . . ?
O7W Zr1 Zr5 38.47(10) . . ?
O10 Zr1 Zr5 74.72(10) . . ?
O7 Zr1 Zr5 114.13(10) . . ?
C93 Zr1 Zr5 161.55(18) . . ?
C156 Zr1 Zr5 130.84(17) . . ?
C144 Zr1 Zr5 117.91(17) . . ?
C123 Zr1 Zr5 130.47(19) . . ?
C148 Zr1 Zr5 159.92(18) . . ?
Zr2 Zr1 Zr5 60.269(16) . . ?
O5W Zr2 O6W 73.28(13) . . ?
O5W Zr2 O8W 72.95(13) . . ?
O6W Zr2 O8W 89.84(14) . . ?
O5W Zr2 O8 81.35(14) . . ?
O6W Zr2 O8 85.20(14) . . ?
O8W Zr2 O8 154.17(14) . . ?
O5W Zr2 O11 78.35(13) . . ?
O6W Zr2 O11 150.99(14) . . ?
O8W Zr2 O11 87.54(14) . . ?
O8 Zr2 O11 84.71(14) . . ?
O5W Zr2 C116 149.62(17) . . ?
O6W Zr2 C116 85.39(17) . . ?
O8W Zr2 C116 85.90(17) . . ?
O8 Zr2 C116 118.82(17) . . ?
O11 Zr2 C116 123.16(18) . . ?
O5W Zr2 C51 150.33(17) . . ?
O6W Zr2 C51 116.56(17) . . ?
O8W Zr2 C51 78.97(17) . . ?
O8 Zr2 C51 125.73(17) . . ?
O11 Zr2 C51 91.26(17) . . ?
C116 Zr2 C51 32.2(2) . . ?
O5W Zr2 C49 151.76(17) . . ?
O6W Zr2 C49 80.44(17) . . ?
O8W Zr2 C49 117.77(17) . . ?
O8 Zr2 C49 86.40(17) . . ?
O11 Zr2 C49 125.87(17) . . ?
C116 Zr2 C49 32.4(2) . . ?
C51 Zr2 C49 53.5(2) . . ?
O5W Zr2 C79 153.39(17) . . ?
O6W Zr2 C79 133.13(17) . . ?
O8W Zr2 C79 105.73(18) . . ?
O8 Zr2 C79 96.01(18) . . ?
O11 Zr2 C79 75.04(17) . . ?
C116 Zr2 C79 53.1(2) . . ?
C51 Zr2 C79 32.2(2) . . ?
C49 Zr2 C79 53.0(2) . . ?
O5W Zr2 C82 154.30(16) . . ?
O6W Zr2 C82 108.27(17) . . ?
O8W Zr2 C82 131.98(17) . . ?
O8 Zr2 C82 73.33(17) . . ?
O11 Zr2 C82 94.70(17) . . ?
C116 Zr2 C82 53.25(19) . . ?
C51 Zr2 C82 53.1(2) . . ?
C49 Zr2 C82 32.23(19) . . ?
C79 Zr2 C82 31.6(2) . . ?
O5W Zr2 Zr1 36.31(9) . . ?
O6W Zr2 Zr1 37.93(10) . . ?
O8W Zr2 Zr1 85.38(10) . . ?
O8 Zr2 Zr1 75.18(10) . . ?
O11 Zr2 Zr1 113.08(9) . . ?
C116 Zr2 Zr1 122.49(15) . . ?
C51 Zr2 Zr1 150.47(14) . . ?
C49 Zr2 Zr1 115.80(14) . . ?
C79 Zr2 Zr1 166.88(15) . . ?
C82 Zr2 Zr1 135.32(14) . . ?
O5W Zr2 Zr5 35.79(10) . . ?
O6W Zr2 Zr5 85.34(10) . . ?
O8W Zr2 Zr5 38.07(9) . . ?
O8 Zr2 Zr5 116.14(10) . . ?
O11 Zr2 Zr5 74.94(10) . . ?
C116 Zr2 Zr5 123.05(14) . . ?
C51 Zr2 Zr5 114.76(14) . . ?
C49 Zr2 Zr5 152.24(14) . . ?
C79 Zr2 Zr5 133.02(15) . . ?
C82 Zr2 Zr5 164.57(14) . . ?
Zr1 Zr2 Zr5 60.093(15) . . ?
O4W Zr3 O2W 73.46(13) . . ?
O4W Zr3 O3W 73.21(14) . . ?
O2W Zr3 O3W 89.52(15) . . ?
O4W Zr3 O18 79.48(13) . . ?
O2W Zr3 O18 152.61(14) . . ?
O3W Zr3 O18 86.71(14) . . ?
O4W Zr3 O15 79.39(14) . . ?
O2W Zr3 O15 87.54(14) . . ?
O3W Zr3 O15 152.13(14) . . ?
O18 Zr3 O15 83.32(14) . . ?
O4W Zr3 C195 155.5(2) . . ?
O2W Zr3 C195 110.0(2) . . ?
O3W Zr3 C195 130.0(2) . . ?
O18 Zr3 C195 92.9(2) . . ?
O15 Zr3 C195 76.6(2) . . ?
O4W Zr3 C141 154.19(19) . . ?
O2W Zr3 C141 131.91(19) . . ?
O3W Zr3 C141 99.1(2) . . ?
O18 Zr3 C141 75.44(19) . . ?
O15 Zr3 C141 103.4(2) . . ?
C195 Zr3 C141 34.2(3) . . ?
O4W Zr3 C138 152.0(2) . . ?
O2W Zr3 C138 81.5(2) . . ?
O3W Zr3 C138 119.6(2) . . ?
O18 Zr3 C138 123.6(2) . . ?
O15 Zr3 C138 87.3(2) . . ?
C195 Zr3 C138 31.2(2) . . ?
C141 Zr3 C138 53.1(2) . . ?
O4W Zr3 C145 149.4(2) . . ?
O2W Zr3 C145 82.05(19) . . ?
O3W Zr3 C145 88.9(2) . . ?
O18 Zr3 C145 124.9(2) . . ?
O15 Zr3 C145 118.1(2) . . ?
C195 Zr3 C145 51.6(2) . . ?
C141 Zr3 C145 51.3(2) . . ?
C138 Zr3 C145 30.8(2) . . ?
O4W Zr3 C120 149.8(2) . . ?
O2W Zr3 C120 109.7(2) . . ?
O3W Zr3 C120 76.8(2) . . ?
O18 Zr3 C120 95.9(2) . . ?
O15 Zr3 C120 130.1(2) . . ?
C195 Zr3 C120 53.6(3) . . ?
C141 Zr3 C120 31.4(2) . . ?
C138 Zr3 C120 51.9(3) . . ?
C145 Zr3 C120 30.5(2) . . ?
O4W Zr3 Zr6 36.25(10) . . ?
O2W Zr3 Zr6 38.07(9) . . ?
O3W Zr3 Zr6 85.00(10) . . ?
O18 Zr3 Zr6 114.53(10) . . ?
O15 Zr3 Zr6 75.71(10) . . ?
C195 Zr3 Zr6 137.9(2) . . ?
C141 Zr3 Zr6 169.55(16) . . ?
C138 Zr3 Zr6 116.57(17) . . ?
C145 Zr3 Zr6 119.67(17) . . ?
C120 Zr3 Zr6 143.53(18) . . ?
O4W Zr3 Zr4 36.33(10) . . ?
O2W Zr3 Zr4 85.40(10) . . ?
O3W Zr3 Zr4 37.79(10) . . ?
O18 Zr3 Zr4 75.11(10) . . ?
O15 Zr3 Zr4 114.33(10) . . ?
C195 Zr3 Zr4 162.1(2) . . ?
C141 Zr3 Zr4 128.15(18) . . ?
C138 Zr3 Zr4 154.17(19) . . ?
C145 Zr3 Zr4 125.20(18) . . ?
C120 Zr3 Zr4 113.53(18) . . ?
Zr6 Zr3 Zr4 60.087(17) . . ?
O4W Zr4 O3W 73.35(14) . . ?
O4W Zr4 O1W 73.13(14) . . ?
O3W Zr4 O1W 90.38(15) . . ?
O4W Zr4 O13 79.87(14) . . ?
O3W Zr4 O13 153.03(15) . . ?
O1W Zr4 O13 84.81(15) . . ?
O4W Zr4 O17 79.04(14) . . ?
O3W Zr4 O17 86.85(14) . . ?
O1W Zr4 O17 151.63(15) . . ?
O13 Zr4 O17 85.00(15) . . ?
O4W Zr4 C127 154.1(2) . . ?
O3W Zr4 C127 132.0(2) . . ?
O1W Zr4 C127 107.3(2) . . ?
O13 Zr4 C127 74.5(2) . . ?
O17 Zr4 C127 95.3(2) . . ?
O4W Zr4 C111 151.4(2) . . ?
O3W Zr4 C111 84.4(2) . . ?
O1W Zr4 C111 89.5(2) . . ?
O13 Zr4 C111 121.9(2) . . ?
O17 Zr4 C111 118.2(2) . . ?
C127 Zr4 C111 52.5(3) . . ?
O4W Zr4 C151 151.6(2) . . ?
O3W Zr4 C151 81.5(2) . . ?
O1W Zr4 C151 120.9(2) . . ?
O13 Zr4 C151 123.5(2) . . ?
O17 Zr4 C151 86.6(2) . . ?
C127 Zr4 C151 50.9(3) . . ?
C111 Zr4 C151 31.6(2) . . ?
O4W Zr4 C154 152.8(2) . . ?
O3W Zr4 C154 108.1(2) . . ?
O1W Zr4 C154 133.2(2) . . ?
O13 Zr4 C154 94.3(2) . . ?
O17 Zr4 C154 74.0(2) . . ?
C127 Zr4 C154 30.5(3) . . ?
C111 Zr4 C154 51.8(3) . . ?
C151 Zr4 C154 30.4(3) . . ?
O4W Zr4 C142 152.8(2) . . ?
O3W Zr4 C142 115.6(2) . . ?
O1W Zr4 C142 81.0(2) . . ?
O13 Zr4 C142 89.9(2) . . ?
O17 Zr4 C142 125.4(2) . . ?
C127 Zr4 C142 32.2(3) . . ?
C111 Zr4 C142 32.4(2) . . ?
C151 Zr4 C142 52.5(3) . . ?
C154 Zr4 C142 52.2(3) . . ?
O4W Zr4 Zr3 36.07(9) . . ?
O3W Zr4 Zr3 38.19(10) . . ?
O1W Zr4 Zr3 85.63(11) . . ?
O13 Zr4 Zr3 114.87(10) . . ?
O17 Zr4 Zr3 74.85(10) . . ?
C127 Zr4 Zr3 165.1(2) . . ?
C111 Zr4 Zr3 122.22(18) . . ?
C151 Zr4 Zr3 116.38(19) . . ?
C154 Zr4 Zr3 134.7(2) . . ?
C142 Zr4 Zr3 150.65(19) . . ?
O4W Zr4 Zr6 36.20(10) . . ?
O3W Zr4 Zr6 85.11(10) . . ?
O1W Zr4 Zr6 37.64(11) . . ?
O13 Zr4 Zr6 74.92(10) . . ?
O17 Zr4 Zr6 114.01(10) . . ?
C127 Zr4 Zr6 135.0(2) . . ?
C111 Zr4 Zr6 125.86(18) . . ?
C151 Zr4 Zr6 154.79(19) . . ?
C154 Zr4 Zr6 165.4(2) . . ?
C142 Zr4 Zr6 116.83(18) . . ?
Zr3 Zr4 Zr6 59.885(15) . . ?
O5W Zr5 O8W 73.15(13) . . ?
O5W Zr5 O7W 73.43(13) . . ?
O8W Zr5 O7W 88.77(14) . . ?
O5W Zr5 O12 78.91(13) . . ?
O8W Zr5 O12 86.62(14) . . ?
O7W Zr5 O12 152.10(14) . . ?
O5W Zr5 O9 79.67(13) . . ?
O8W Zr5 O9 152.51(14) . . ?
O7W Zr5 O9 87.38(14) . . ?
O12 Zr5 O9 84.19(14) . . ?
O5W Zr5 C130 150.81(18) . . ?
O8W Zr5 C130 79.86(19) . . ?
O7W Zr5 C130 95.41(19) . . ?
O12 Zr5 C130 110.77(19) . . ?
O9 Zr5 C130 127.61(19) . . ?
O5W Zr5 C90 151.99(18) . . ?
O8W Zr5 C90 120.47(19) . . ?
O7W Zr5 C90 127.40(19) . . ?
O12 Zr5 C90 77.80(19) . . ?
O9 Zr5 C90 82.70(18) . . ?
C130 Zr5 C90 54.7(2) . . ?
O5W Zr5 C113 150.81(18) . . ?
O8W Zr5 C113 88.79(18) . . ?
O7W Zr5 C113 130.15(18) . . ?
O12 Zr5 C113 77.27(18) . . ?
O9 Zr5 C113 114.17(18) . . ?
C130 Zr5 C113 35.4(2) . . ?
C90 Zr5 C113 31.9(2) . . ?
O5W Zr5 C100 153.50(18) . . ?
O8W Zr5 C100 131.83(18) . . ?
O7W Zr5 C100 95.76(19) . . ?
O12 Zr5 C100 107.73(19) . . ?
O9 Zr5 C100 75.65(18) . . ?
C130 Zr5 C100 52.0(2) . . ?
C90 Zr5 C100 31.8(2) . . ?
C113 Zr5 C100 52.7(2) . . ?
O5W Zr5 C87 152.56(18) . . ?
O8W Zr5 C87 103.80(18) . . ?
O7W Zr5 C87 79.29(18) . . ?
O12 Zr5 C87 128.49(19) . . ?
O9 Zr5 C87 102.19(18) . . ?
C130 Zr5 C87 29.3(2) . . ?
C90 Zr5 C87 53.2(2) . . ?
C113 Zr5 C87 53.2(2) . . ?
C100 Zr5 C87 32.1(2) . . ?
O5W Zr5 Zr1 35.83(9) . . ?
O8W Zr5 Zr1 84.95(10) . . ?
O7W Zr5 Zr1 38.62(10) . . ?
O12 Zr5 Zr1 113.51(10) . . ?
O9 Zr5 Zr1 75.18(10) . . ?
C130 Zr5 Zr1 131.94(16) . . ?
C90 Zr5 Zr1 153.57(16) . . ?
C113 Zr5 Zr1 167.09(15) . . ?
C100 Zr5 Zr1 125.79(16) . . ?
C87 Zr5 Zr1 117.55(16) . . ?
O5W Zr5 Zr2 36.04(9) . . ?
O8W Zr5 Zr2 38.01(10) . . ?
O7W Zr5 Zr2 84.84(10) . . ?
O12 Zr5 Zr2 74.69(10) . . ?
O9 Zr5 Zr2 114.50(10) . . ?
C130 Zr5 Zr2 117.86(16) . . ?
C90 Zr5 Zr2 145.43(16) . . ?
C113 Zr5 Zr2 119.83(15) . . ?
C100 Zr5 Zr2 169.85(15) . . ?
C87 Zr5 Zr2 139.14(15) . . ?
Zr1 Zr5 Zr2 59.638(16) . . ?
O4W Zr6 O1W 73.28(14) . . ?
O4W Zr6 O2W 73.32(13) . . ?
O1W Zr6 O2W 90.74(15) . . ?
O4W Zr6 O16 79.57(14) . . ?
O1W Zr6 O16 152.45(15) . . ?
O2W Zr6 O16 85.88(14) . . ?
O4W Zr6 O14 79.74(14) . . ?
O1W Zr6 O14 85.76(15) . . ?
O2W Zr6 O14 152.68(14) . . ?
O16 Zr6 O14 84.88(14) . . ?
O4W Zr6 C86 152.99(18) . . ?
O1W Zr6 C86 128.41(19) . . ?
O2W Zr6 C86 116.93(19) . . ?
O16 Zr6 C86 76.56(19) . . ?
O14 Zr6 C86 85.69(18) . . ?
O4W Zr6 C59 154.09(18) . . ?
O1W Zr6 C59 97.4(2) . . ?
O2W Zr6 C59 131.86(18) . . ?
O16 Zr6 C59 105.2(2) . . ?
O14 Zr6 C59 75.43(18) . . ?
C86 Zr6 C59 31.6(2) . . ?
O4W Zr6 C133 152.33(19) . . ?
O1W Zr6 C133 79.1(2) . . ?
O2W Zr6 C133 105.65(19) . . ?
O16 Zr6 C133 128.09(19) . . ?
O14 Zr6 C133 100.27(19) . . ?
C86 Zr6 C133 52.8(2) . . ?
C59 Zr6 C133 32.2(2) . . ?
O4W Zr6 C152 150.40(18) . . ?
O1W Zr6 C152 97.19(19) . . ?
O2W Zr6 C152 78.96(18) . . ?
O16 Zr6 C152 108.91(19) . . ?
O14 Zr6 C152 128.35(18) . . ?
C86 Zr6 C152 52.6(2) . . ?
C59 Zr6 C152 53.0(2) . . ?
C133 Zr6 C152 32.2(2) . . ?
O4W Zr6 C99 150.75(19) . . ?
O1W Zr6 C99 128.42(19) . . ?
O2W Zr6 C99 85.83(18) . . ?
O16 Zr6 C99 78.65(19) . . ?
O14 Zr6 C99 117.28(19) . . ?
C86 Zr6 C99 31.7(2) . . ?
C59 Zr6 C99 52.5(2) . . ?
C133 Zr6 C99 52.9(2) . . ?
C152 Zr6 C99 31.7(2) . . ?
O4W Zr6 Zr3 36.13(9) . . ?
O1W Zr6 Zr3 85.76(11) . . ?
O2W Zr6 Zr3 38.05(10) . . ?
O16 Zr6 Zr3 74.80(10) . . ?
O14 Zr6 Zr3 114.63(10) . . ?
C86 Zr6 Zr3 142.78(16) . . ?
C59 Zr6 Zr3 169.74(15) . . ?
C133 Zr6 Zr3 140.70(16) . . ?
C152 Zr6 Zr3 117.02(15) . . ?
C99 Zr6 Zr3 118.15(16) . . ?
O4W Zr6 Zr4 36.33(10) . . ?
O1W Zr6 Zr4 37.65(10) . . ?
O2W Zr6 Zr4 85.33(10) . . ?
O16 Zr6 Zr4 114.80(10) . . ?
O14 Zr6 Zr4 75.41(10) . . ?
C86 Zr6 Zr4 156.46(16) . . ?
C59 Zr6 Zr4 127.24(17) . . ?
C133 Zr6 Zr4 116.47(17) . . ?
C152 Zr6 Zr4 132.06(16) . . ?
C99 Zr6 Zr4 163.27(16) . . ?
Zr3 Zr6 Zr4 60.028(16) . . ?
C39 O12 Zr5 127.3(3) . . ?
Zr5 O7W Zr1 102.91(15) . . ?
C42 O16 Zr6 130.2(4) . . ?
Zr3 O4W Zr6 107.62(15) . . ?
Zr3 O4W Zr4 107.60(16) . . ?
Zr6 O4W Zr4 107.46(15) . . ?
Zr2 O8W Zr5 103.92(15) . . ?
C67 O18 Zr3 127.1(3) . . ?
C39 O11 Zr2 127.0(4) . . ?
Zr1 O6W Zr2 103.91(15) . . ?
C74 O8 Zr2 129.1(3) . . ?
Zr4 O3W Zr3 104.01(15) . . ?
C42 O15 Zr3 126.2(3) . . ?
C67 O17 Zr4 127.3(3) . . ?
C97 O14 Zr6 128.5(4) . . ?
Zr3 O2W Zr6 103.87(15) . . ?
C74 O7 Zr1 129.8(3) . . ?
Zr6 O1W Zr4 104.71(16) . . ?
Zr5 O5W Zr1 108.35(15) . . ?
Zr5 O5W Zr2 108.17(15) . . ?
Zr1 O5W Zr2 107.14(15) . . ?
C97 O13 Zr4 129.8(4) . . ?
C129 O10 Zr1 129.4(3) . . ?
C129 O9 Zr5 128.0(3) . . ?
C48 C38 C103 118.6(5) . . ?
C48 C38 C67 120.7(5) . . ?
C103 C38 C67 120.7(5) . . ?
O11 C39 O12 122.7(5) . . ?
O11 C39 C45 119.1(5) . . ?
O12 C39 C45 118.2(5) . . ?
C63 N4 C101 129.2(5) . . ?
O15 C42 O16 122.5(5) . . ?
O15 C42 C57 120.7(5) . . ?
O16 C42 C57 116.8(5) . . ?
C119 C43 C134 118.7(5) . . ?
C119 C43 C74 120.1(5) . . ?
C134 C43 C74 121.0(5) . . ?
C76 C45 C117 118.3(5) . . ?
C76 C45 C39 121.2(5) . . ?
C117 C45 C39 120.5(5) . . ?
C80 C48 C38 122.4(6) . . ?
C116 C49 C82 107.3(6) . . ?
C116 C49 Zr2 72.8(3) . . ?
C82 C49 Zr2 75.2(3) . . ?
C101 C50 C103 120.0(6) . . ?
C116 C51 C79 108.0(6) . . ?
C116 C51 Zr2 73.9(3) . . ?
C79 C51 Zr2 75.2(3) . . ?
C114 C52 C61 118.2(6) . . ?
C106 C54 N2 123.6(6) . . ?
C106 C54 C167 119.2(6) . . ?
N2 C54 C167 117.2(5) . . ?
C135 N3 C85 128.6(5) . . ?
C61 C57 C71 118.4(5) . . ?
C61 C57 C42 122.1(5) . . ?
C71 C57 C42 119.4(5) . . ?
C86 C59 C133 108.0(6) . . ?
C86 C59 Zr6 74.0(4) . . ?
C133 C59 Zr6 74.0(4) . . ?
C57 C61 C52 122.2(6) . . ?
N4 C63 C135 128.9(6) . . ?
N4 C63 C69 139.2(5) . . ?
C135 C63 C69 91.8(5) . . ?
C83 N6 C68 127.7(5) . . ?
C121 N5 C114 127.8(5) . . ?
O18 C67 O17 122.4(5) . . ?
O18 C67 C38 118.5(5) . . ?
O17 C67 C38 119.0(5) . . ?
C109 C68 C98 120.8(6) . . ?
C109 C68 N6 116.7(6) . . ?
C98 C68 N6 122.5(6) . . ?
O3 C69 C63 138.7(6) . . ?
O3 C69 C105 133.3(6) . . ?
C63 C69 C105 88.0(5) . . ?
C77 C70 C88 119.9(6) . . ?
C77 C70 C97 120.9(6) . . ?
C88 C70 C97 119.1(5) . . ?
C84 C71 C57 120.3(6) . . ?
O6 C72 C124 137.4(6) . . ?
O6 C72 C95 135.1(6) . . ?
C124 C72 C95 87.2(5) . . ?
C104 N2 C54 129.4(5) . . ?
O7 C74 O8 123.0(5) . . ?
O7 C74 C43 119.5(5) . . ?
O8 C74 C43 117.5(5) . . ?
C124 N1 C91 128.4(6) . . ?
C45 C76 C78 121.4(6) . . ?
C70 C77 C110 121.6(6) . . ?
C85 C78 C76 119.3(6) . . ?
C82 C79 C51 108.7(6) . . ?
C82 C79 Zr2 75.2(3) . . ?
C51 C79 Zr2 72.6(3) . . ?
C48 C80 C101 118.9(6) . . ?
C79 C82 C49 107.7(6) . . ?
C79 C82 Zr2 73.2(3) . . ?
C49 C82 Zr2 72.6(3) . . ?
N6 C83 C121 130.5(6) . . ?
N6 C83 C118 137.9(6) . . ?
C121 C83 C118 91.4(5) . . ?
C71 C84 C114 120.3(6) . . ?
C78 C85 C128 119.8(5) . . ?
C78 C85 N3 123.5(5) . . ?
C128 C85 N3 116.7(6) . . ?
C59 C86 C99 109.0(6) . . ?
C59 C86 Zr6 74.5(4) . . ?
C99 C86 Zr6 74.8(4) . . ?
C130 C87 C100 109.2(7) . . ?
C130 C87 Zr5 70.3(4) . . ?
C100 C87 Zr5 73.1(4) . . ?
C108 C88 C70 119.7(6) . . ?
C98 C89 C102 121.8(6) . . ?
C100 C90 C113 108.3(6) . . ?
C100 C90 Zr5 74.7(4) . . ?
C113 C90 Zr5 74.5(4) . . ?
C108 C91 C110 121.4(6) . . ?
C108 C91 N1 117.1(6) . . ?
C110 C91 N1 121.5(6) . . ?
C148 C93 C156 108.7(7) . . ?
C148 C93 Zr1 75.4(4) . . ?
C156 C93 Zr1 74.1(4) . . ?
O5 C95 C104 137.9(6) . . ?
O5 C95 C72 134.4(6) . . ?
C104 C95 C72 87.7(5) . . ?
O13 C97 O14 123.8(5) . . ?
O13 C97 C70 117.7(5) . . ?
O14 C97 C70 118.5(5) . . ?
C68 C98 C89 118.9(6) . . ?
C86 C99 C152 108.0(7) . . ?
C86 C99 Zr6 73.6(4) . . ?
C152 C99 Zr6 73.9(4) . . ?
C90 C100 C87 109.0(6) . . ?
C90 C100 Zr5 73.5(4) . . ?
C87 C100 Zr5 74.8(4) . . ?
C50 C101 C80 120.6(5) . . ?
C50 C101 N4 117.1(5) . . ?
C80 C101 N4 122.2(6) . . ?
C107 C102 C89 117.9(5) . . ?
C107 C102 C129 120.0(5) . . ?
C89 C102 C129 121.9(5) . . ?
C38 C103 C50 119.5(6) . . ?
N2 C104 C124 126.7(6) . . ?
N2 C104 C95 139.5(5) . . ?
C124 C104 C95 93.5(5) . . ?
O4 C105 C135 137.6(6) . . ?
O4 C105 C69 134.0(6) . . ?
C135 C105 C69 88.4(5) . . ?
C134 C106 C54 119.6(6) . . ?
C102 C107 C109 121.3(6) . . ?
C91 C108 C88 119.6(6) . . ?
C68 C109 C107 119.1(6) . . ?
C77 C110 C91 117.8(6) . . ?
C151 C111 C142 106.7(7) . . ?
C151 C111 Zr4 74.2(4) . . ?
C142 C111 Zr4 74.2(4) . . ?
C90 C113 C130 103.4(6) . . ?
C90 C113 Zr5 73.6(4) . . ?
C130 C113 Zr5 69.1(3) . . ?
C52 C114 C84 120.6(6) . . ?
C52 C114 N5 122.4(6) . . ?
C84 C114 N5 117.0(6) . . ?
C51 C116 C49 108.3(5) . . ?
C51 C116 Zr2 73.9(3) . . ?
C49 C116 Zr2 74.8(3) . . ?
C128 C117 C45 121.2(6) . . ?
O2 C118 C83 134.8(6) . . ?
O2 C118 C139 136.8(6) . . ?
C83 C118 C139 88.3(5) . . ?
C43 C119 C167 120.7(6) . . ?
C145 C120 C141 107.8(8) . . ?
C145 C120 Zr3 74.3(4) . . ?
C141 C120 Zr3 73.4(4) . . ?
N5 C121 C83 130.1(6) . . ?
N5 C121 C139 138.2(6) . . ?
C83 C121 C139 91.4(5) . . ?
C148 C123 C144 107.4(7) . . ?
C148 C123 Zr1 74.6(4) . . ?
C144 C123 Zr1 73.9(4) . . ?
N1 C124 C104 129.6(6) . . ?
N1 C124 C72 138.4(6) . . ?
C104 C124 C72 91.7(5) . . ?
C154 C127 C142 109.9(8) . . ?
C154 C127 Zr4 75.9(5) . . ?
C142 C127 Zr4 75.1(4) . . ?
C117 C128 C85 120.0(6) . . ?
O9 C129 O10 122.8(5) . . ?
O9 C129 C102 119.8(5) . . ?
O10 C129 C102 117.4(5) . . ?
C87 C130 C113 109.5(6) . . ?
C87 C130 Zr5 80.3(4) . . ?
C113 C130 Zr5 75.5(3) . . ?
C59 C133 C152 107.0(6) . . ?
C59 C133 Zr6 73.8(4) . . ?
C152 C133 Zr6 73.9(4) . . ?
C106 C134 C43 121.7(6) . . ?
N3 C135 C63 129.1(6) . . ?
N3 C135 C105 139.0(6) . . ?
C63 C135 C105 91.8(5) . . ?
C145 C138 C195 109.0(7) . . ?
C145 C138 Zr3 75.0(4) . . ?
C195 C138 Zr3 74.1(4) . . ?
O1 C139 C121 134.1(6) . . ?
O1 C139 C118 136.8(6) . . ?
C121 C139 C118 89.0(5) . . ?
C120 C141 C195 106.3(7) . . ?
C120 C141 Zr3 75.2(4) . . ?
C195 C141 Zr3 72.8(4) . . ?
C127 C142 C111 104.6(7) . . ?
C127 C142 Zr4 72.7(4) . . ?
C111 C142 Zr4 73.4(4) . . ?
C156 C144 C123 107.3(7) . . ?
C156 C144 Zr1 73.6(4) . . ?
C123 C144 Zr1 74.0(4) . . ?
C120 C145 C138 111.7(7) . . ?
C120 C145 Zr3 75.2(4) . . ?
C138 C145 Zr3 74.2(4) . . ?
C93 C148 C123 109.6(7) . . ?
C93 C148 Zr1 73.8(4) . . ?
C123 C148 Zr1 74.4(4) . . ?
C154 C151 C111 109.6(8) . . ?
C154 C151 Zr4 75.1(5) . . ?
C111 C151 Zr4 74.1(4) . . ?
C99 C152 C133 107.9(6) . . ?
C99 C152 Zr6 74.4(4) . . ?
C133 C152 Zr6 73.8(4) . . ?
C127 C154 C151 109.3(8) . . ?
C127 C154 Zr4 73.6(5) . . ?
C151 C154 Zr4 74.5(5) . . ?
C144 C156 C93 107.0(7) . . ?
C144 C156 Zr1 74.7(4) . . ?
C93 C156 Zr1 74.0(4) . . ?
C119 C167 C54 119.9(6) . . ?
C138 C195 C141 105.2(7) . . ?
C138 C195 Zr3 74.7(4) . . ?
C141 C195 Zr3 73.1(4) . . ?
N21 C53 C35 123.0(6) . . ?
C53 N21 C147 116.7(6) . . ?
C53 N21 C92 119.4(5) . . ?
C147 N21 C92 122.9(6) . . ?
N21 C92 C125 113.1(6) . . ?
O21 C147 N21 113.3(6) . . ?
C208 N201 C209 121.9(5) . . ?
C208 N201 C207 119.0(5) . . ?
C209 N201 C207 118.8(5) . . ?
C205 N200 C206 120.0(7) . . ?
C205 N200 C203 122.1(6) . . ?
C206 N200 C203 117.9(6) . . ?
N201 C209 C204 113.0(6) . . ?
O201 C208 N201 125.9(6) . . ?
N201 C207 C201 110.3(6) . . ?
N200 C206 C200 112.1(7) . . ?
O200 C205 N200 119.9(7) . . ?
N200 C203 C202 113.6(6) . . ?
C309 N301 C303 118.2(7) . . ?
C309 N301 C308 120.0(7) . . ?
C303 N301 C308 121.8(7) . . ?
C310 N300 C304 125.2(9) . . ?
C310 N300 C306 117.4(9) . . ?
C304 N300 C306 117.1(9) . . ?
O300 C310 N300 129.7(10) . . ?
O301 C309 N301 124.0(8) . . ?
N301 C308 C305 111.8(7) . . ?
C302 C306 N300 115.6(11) . . ?
N300 C304 C307 116.4(10) . . ?
N301 C303 C301 116.8(8) . . ?

_refine_diff_density_max         2.324
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.133




