# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_Zr-MC-1
_database_code_depnum_ccdc_archive 'CCDC 2024531'
loop_
_audit_author_name
_audit_author_address
'Xinlong Wang'
;Northeast Normal University
China
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_audit_creation_date             2020-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 O20 Zr6, 2(Cl), C4 H9 N O, H O'
_chemical_formula_sum            'C58 H59 Cl2 N O22 Zr6'
_chemical_formula_weight         1740.28
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7990(8)
_cell_length_b                   16.2691(10)
_cell_length_c                   17.0541(9)
_cell_angle_alpha                72.965(2)
_cell_angle_beta                 80.879(3)
_cell_angle_gamma                80.069(3)
_cell_volume                     3841.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1279
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66772
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.113
_diffrn_reflns_theta_max         25.113
_diffrn_reflns_theta_min         2.632
_diffrn_ambient_temperature      173.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7367
_reflns_number_total             13631
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         2.107
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         13631
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²+27.9275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H2 of O2, H3 of O3, H4 of O4, H5 of O5, H6 of O6, H15 of O15
 At 1.5 times of:
  All C(H,H,H) groups, H22 of O22
2. Rigid body (RIGU) restrains
 C30, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C40, C41, C42, C43, C44
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C50, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C35, C36, C37, C38, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C6, C7, C8, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1, O21, C56, C57, C55, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Free rotating group:
 O22(H22)
3.b :
 C5(C6,C7,C8,C9), C30(C31,C32,C33,C34), C35(C36,C37,C38,C39), C40(C41,C42,C43,
 C44), C45(C46,C47,C48,C49), C50(C51,C52,C53,C54)
3.c Aromatic/amide H refined with riding coordinates:
 O2(H2), O3(H3), O4(H4), O5(H5), O6(H6), O15(H15), C2(H2A), C3(H3A), C5(H5A),
 C6(H6A), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15A), C16(H16), C20(H20),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
3.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.07784(6) 0.82507(5) 0.11527(5) 0.0275(2) Uani 1 1 d . . . . .
Zr2 Zr 0.27080(6) 0.82490(5) -0.01879(5) 0.0295(2) Uani 1 1 d . . . . .
Zr3 Zr 0.55716(6) 0.28986(5) 0.38399(6) 0.0310(2) Uani 1 1 d . . . . .
Zr4 Zr 0.36127(7) 0.28442(5) 0.51328(5) 0.0306(2) Uani 1 1 d . . . . .
Zr5 Zr 0.09914(7) 0.72037(6) -0.03099(6) 0.0316(2) Uani 1 1 d . . . . .
Zr6 Zr 0.39376(7) 0.17936(5) 0.36646(6) 0.0322(2) Uani 1 1 d . . . . .
O1 O 0.1706(4) 0.7484(4) 0.0508(4) 0.0271(14) Uani 1 1 d . . . . .
O2 O 0.3578(4) 0.1609(4) 0.4949(4) 0.0318(15) Uani 1 1 d . . . . .
H2 H 0.3434 0.1092 0.5353 0.038 Uiso 1 1 calc R U . . .
O3 O 0.1675(4) 0.9091(4) 0.0320(4) 0.0302(14) Uani 1 1 d . . . . .
H3 H 0.1625 0.9704 0.0202 0.036 Uiso 1 1 calc R U . . .
O4 O 0.5376(4) 0.1657(4) 0.3773(4) 0.0352(16) Uani 1 1 d . . . . .
H4 H 0.5823 0.1159 0.3788 0.042 Uiso 1 1 calc R U . . .
O5 O 0.0101(4) 0.8148(4) 0.0190(4) 0.0344(15) Uani 1 1 d . . . . .
H5 H -0.0472 0.8455 0.0018 0.041 Uiso 1 1 calc R U . . .
O6 O 0.1823(4) 0.8160(4) -0.1027(4) 0.0337(15) Uani 1 1 d . . . . .
H6 H 0.1807 0.8475 -0.1590 0.040 Uiso 1 1 calc R U . . .
O7 O 0.4153(4) 0.2925(3) 0.3911(4) 0.0289(14) Uani 1 1 d . . . . .
O8 O 0.2361(5) 0.3274(4) 0.4504(4) 0.0392(17) Uani 1 1 d . . . . .
O9 O 0.3202(4) 0.7843(4) 0.1042(4) 0.0346(15) Uani 1 1 d . . . . .
O10 O 0.5347(5) 0.3365(4) 0.2526(4) 0.0393(16) Uani 1 1 d . . . . .
O11 O 0.3793(5) 0.4229(4) 0.4682(4) 0.0385(16) Uani 1 1 d . . . . .
O12 O 0.1921(5) 0.7875(4) 0.1913(4) 0.0352(16) Uani 1 1 d . . . . .
O13 O 0.0434(5) 0.6951(4) 0.1818(4) 0.0397(17) Uani 1 1 d . . . . .
O14 O 0.4276(5) 0.2614(4) 0.2409(4) 0.0393(17) Uani 1 1 d . . . . .
O15 O 0.5071(5) 0.2589(4) 0.5118(4) 0.0382(16) Uani 1 1 d . . . . .
H15 H 0.5420 0.2384 0.5576 0.046 Uiso 1 1 calc R U . . .
O16 O 0.2243(5) 0.6236(4) -0.0303(4) 0.0412(17) Uani 1 1 d . . . . .
O17 O 0.5100(5) 0.4247(4) 0.3846(4) 0.0356(16) Uani 1 1 d . . . . .
O18 O 0.3365(5) 0.6960(4) -0.0261(4) 0.0407(17) Uani 1 1 d . . . . .
O19 O 0.2566(5) 0.2573(4) 0.3527(4) 0.0403(17) Uani 1 1 d . . . . .
O20 O 0.0550(5) 0.6251(4) 0.0858(4) 0.0389(16) Uani 1 1 d . . . . .
C1 C 0.4351(6) 0.4007(6) 0.1495(5) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.4324(7) 0.5499(6) 0.0722(6) 0.038(2) Uani 1 1 d . . . . .
H2A H 0.4582 0.6027 0.0573 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4723(7) 0.4775(6) 0.1267(6) 0.036(2) Uani 1 1 d . . . . .
H3A H 0.5263 0.4805 0.1488 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4693(7) 0.3269(6) 0.2182(6) 0.035(2) Uani 1 1 d . . . . .
C5 C 0.0369(5) 0.9490(5) 0.1817(5) 0.051(2) Uani 1 1 d G U . . .
H5A H 0.0842 0.9826 0.1797 0.062 Uiso 1 1 calc R U . . .
C6 C -0.0241(5) 0.9652(5) 0.1234(5) 0.054(2) Uani 1 1 d G U . . .
H6A H -0.0259 1.0118 0.0745 0.065 Uiso 1 1 calc R U . . .
C7 C -0.0819(5) 0.9014(5) 0.1492(5) 0.054(2) Uani 1 1 d G U . . .
H7 H -0.1304 0.8966 0.1209 0.065 Uiso 1 1 calc R U . . .
C8 C -0.0566(5) 0.8458(5) 0.2234(5) 0.053(2) Uani 1 1 d G U . . .
H8 H -0.0847 0.7962 0.2549 0.064 Uiso 1 1 calc R U . . .
C9 C 0.0168(5) 0.8752(5) 0.2435(5) 0.051(2) Uani 1 1 d G U . . .
H9 H 0.0479 0.8494 0.2912 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3070(7) 0.5825(6) 0.3716(6) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.2718 0.5584 0.4223 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2753(7) 0.7588(6) 0.1742(7) 0.035(2) Uani 1 1 d . . . . .
C12 C 0.2229(7) 0.3213(6) 0.3806(6) 0.039(2) Uani 1 1 d . . . . .
C13 C 0.3201(7) 0.6897(5) 0.2403(6) 0.032(2) Uani 1 1 d . . . . .
C14 C 0.3533(7) 0.5453(6) 0.0390(6) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.2688(7) 0.6561(6) 0.3145(6) 0.037(2) Uani 1 1 d . . . . .
H15A H 0.2079 0.6827 0.3267 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4127(7) 0.6562(6) 0.2256(6) 0.033(2) Uani 1 1 d . . . . .
H16 H 0.4495 0.6836 0.1772 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4307(7) 0.4592(6) 0.4064(6) 0.036(2) Uani 1 1 d . . . . .
C18 C 0.3014(8) 0.6272(7) -0.0100(6) 0.040(2) Uani 1 1 d . . . . .
C19 C 0.0871(7) 0.5440(6) 0.2200(6) 0.034(2) Uani 1 1 d . . . . .
C20 C 0.3620(7) 0.3943(6) 0.1104(6) 0.043(3) Uani 1 1 d . . . . .
H20 H 0.3406 0.3399 0.1208 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1672(7) 0.3960(6) 0.3278(6) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.0583(6) 0.6266(6) 0.1579(6) 0.033(2) Uani 1 1 d . . . . .
C23 C 0.3965(7) 0.5450(6) 0.3538(6) 0.035(2) Uani 1 1 d . . . . .
C24 C 0.4506(7) 0.5838(6) 0.2808(6) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.5129 0.5598 0.2699 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3202(7) 0.4675(6) 0.0559(6) 0.042(3) Uani 1 1 d . . . . .
H25 H 0.2689 0.4635 0.0306 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1335(7) 0.4687(6) 0.3539(6) 0.040(3) Uani 1 1 d . . . . .
H26 H 0.1377 0.4681 0.4091 0.049 Uiso 1 1 calc R U . . .
C27 C 0.0932(7) 0.5433(6) 0.3004(6) 0.042(3) Uani 1 1 d . . . . .
H27 H 0.0701 0.5935 0.3188 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1154(7) 0.4693(6) 0.1948(6) 0.041(3) Uani 1 1 d . . . . .
H28 H 0.1065 0.4686 0.1410 0.049 Uiso 1 1 calc R U . . .
C29 C 0.1570(8) 0.3952(6) 0.2477(6) 0.043(3) Uani 1 1 d . . . . .
H29 H 0.1783 0.3444 0.2299 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4327(6) 0.8438(5) -0.0928(5) 0.063(2) Uani 1 1 d G U . . .
H30 H 0.4769 0.7933 -0.0890 0.075 Uiso 1 1 calc R U . . .
C31 C 0.3727(6) 0.8778(6) -0.1522(5) 0.067(3) Uani 1 1 d G U . . .
H31 H 0.3683 0.8548 -0.1964 0.081 Uiso 1 1 calc R U . . .
C32 C 0.3201(6) 0.9510(6) -0.1359(5) 0.069(3) Uani 1 1 d G U . . .
H32 H 0.2732 0.9872 -0.1670 0.083 Uiso 1 1 calc R U . . .
C33 C 0.3476(6) 0.9623(5) -0.0664(6) 0.063(2) Uani 1 1 d G U . . .
H33 H 0.3230 1.0077 -0.0414 0.076 Uiso 1 1 calc R U . . .
C34 C 0.4172(6) 0.8960(6) -0.0398(5) 0.065(3) Uani 1 1 d G U . . .
H34 H 0.4489 0.8878 0.0068 0.078 Uiso 1 1 calc R U . . .
C35 C 0.0632(7) 0.7358(7) -0.1765(6) 0.079(3) Uani 1 1 d G U . . .
H35 H 0.0984 0.7705 -0.2216 0.094 Uiso 1 1 calc R U . . .
C36 C -0.0185(7) 0.7643(6) -0.1353(6) 0.080(3) Uani 1 1 d G U . . .
H36 H -0.0495 0.8220 -0.1470 0.095 Uiso 1 1 calc R U . . .
C37 C -0.0474(7) 0.6943(7) -0.0741(6) 0.081(3) Uani 1 1 d G U . . .
H37 H -0.1019 0.6954 -0.0363 0.097 Uiso 1 1 calc R U . . .
C38 C 0.0164(7) 0.6227(6) -0.0775(6) 0.080(3) Uani 1 1 d G U . . .
H38 H 0.0138 0.5656 -0.0423 0.097 Uiso 1 1 calc R U . . .
C39 C 0.0848(7) 0.6483(7) -0.1407(6) 0.078(3) Uani 1 1 d G U . . .
H39 H 0.1376 0.6120 -0.1568 0.093 Uiso 1 1 calc R U . . .
C40 C 0.3746(6) 0.2847(5) 0.6592(5) 0.058(2) Uani 1 1 d G U . . .
H40 H 0.4322 0.2941 0.6704 0.070 Uiso 1 1 calc R U . . .
C41 C 0.3009(6) 0.3486(5) 0.6345(5) 0.057(2) Uani 1 1 d G U . . .
H41 H 0.2996 0.4091 0.6260 0.069 Uiso 1 1 calc R U . . .
C42 C 0.2295(5) 0.3080(5) 0.6246(5) 0.053(2) Uani 1 1 d G U . . .
H42 H 0.1710 0.3360 0.6081 0.064 Uiso 1 1 calc R U . . .
C43 C 0.2590(6) 0.2190(5) 0.6432(5) 0.055(2) Uani 1 1 d G U . . .
H43 H 0.2242 0.1758 0.6415 0.066 Uiso 1 1 calc R U . . .
C44 C 0.3487(6) 0.2046(5) 0.6645(5) 0.057(2) Uani 1 1 d G U . . .
H44 H 0.3857 0.1499 0.6800 0.069 Uiso 1 1 calc R U . . .
C45 C 0.3154(7) 0.0450(5) 0.4007(5) 0.065(2) Uani 1 1 d G U . . .
H45 H 0.2701 0.0359 0.4475 0.078 Uiso 1 1 calc R U . . .
C46 C 0.4087(7) 0.0151(5) 0.4008(5) 0.065(2) Uani 1 1 d G U . . .
H46 H 0.4388 -0.0181 0.4475 0.078 Uiso 1 1 calc R U . . .
C47 C 0.4506(6) 0.0420(5) 0.3208(6) 0.068(2) Uani 1 1 d G U . . .
H47 H 0.5145 0.0305 0.3029 0.081 Uiso 1 1 calc R U . . .
C48 C 0.3832(7) 0.0885(5) 0.2713(5) 0.062(2) Uani 1 1 d G U . . .
H48 H 0.3926 0.1145 0.2135 0.074 Uiso 1 1 calc R U . . .
C49 C 0.2996(6) 0.0903(5) 0.3207(6) 0.068(2) Uani 1 1 d G U . . .
H49 H 0.2415 0.1179 0.3029 0.081 Uiso 1 1 calc R U . . .
C50 C 0.7018(6) 0.2903(6) 0.4466(6) 0.066(3) Uani 1 1 d G U . . .
H50 H 0.6950 0.2928 0.5023 0.079 Uiso 1 1 calc R U . . .
C51 C 0.7145(6) 0.2155(5) 0.4206(6) 0.066(3) Uani 1 1 d G U . . .
H51 H 0.7181 0.1578 0.4553 0.079 Uiso 1 1 calc R U . . .
C52 C 0.7212(6) 0.2398(6) 0.3351(6) 0.067(3) Uani 1 1 d G U . . .
H52 H 0.7302 0.2017 0.3009 0.080 Uiso 1 1 calc R U . . .
C53 C 0.7126(6) 0.3296(6) 0.3083(6) 0.067(3) Uani 1 1 d G U . . .
H53 H 0.7146 0.3637 0.2525 0.080 Uiso 1 1 calc R U . . .
C54 C 0.7006(6) 0.3607(5) 0.3772(6) 0.065(3) Uani 1 1 d G U . . .
H54 H 0.6929 0.4200 0.3769 0.078 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1778(2) 1.09524(16) 0.03357(18) 0.0513(7) Uani 1 1 d . . . . .
Cl2 Cl 0.3128(2) -0.00715(16) 0.62429(18) 0.0576(8) Uani 1 1 d . . . . .
O21 O 0.4057(6) 0.8089(5) 0.3511(5) 0.071(2) Uani 1 1 d . U . . .
N1 N 0.3679(8) 0.9006(6) 0.2322(7) 0.071(2) Uani 1 1 d . U . . .
C55 C 0.3066(10) 0.9632(8) 0.1772(8) 0.069(3) Uani 1 1 d . U . . .
H55A H 0.2782 0.9329 0.1475 0.104 Uiso 1 1 calc R U . . .
H55B H 0.3422 1.0060 0.1374 0.104 Uiso 1 1 calc R U . . .
H55C H 0.2582 0.9926 0.2096 0.104 Uiso 1 1 calc R U . . .
C56 C 0.3483(10) 0.8600(8) 0.3073(8) 0.065(2) Uani 1 1 d . U . . .
C57 C 0.2477(10) 0.8727(9) 0.3425(8) 0.077(3) Uani 1 1 d . U . . .
H57A H 0.2112 0.8443 0.3175 0.115 Uiso 1 1 calc R U . . .
H57B H 0.2249 0.9348 0.3303 0.115 Uiso 1 1 calc R U . . .
H57C H 0.2421 0.8470 0.4024 0.115 Uiso 1 1 calc R U . . .
C58 C 0.4662(10) 0.8860(9) 0.1957(9) 0.086(4) Uani 1 1 d . U . . .
H58A H 0.4687 0.8642 0.1475 0.128 Uiso 1 1 calc R U . . .
H58B H 0.5020 0.8435 0.2369 0.128 Uiso 1 1 calc R U . . .
H58C H 0.4922 0.9409 0.1787 0.128 Uiso 1 1 calc R U . . .
O22 O 0.1475(6) 0.9295(5) -0.2504(5) 0.064(2) Uani 1 1 d G . . . .
H22 H 0.1789 0.9513 -0.2974 0.096 Uiso 1 1 d G 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 Zr2 3.3634(13) . ?
Zr1 Zr5 3.3582(12) . ?
Zr1 O1 2.094(6) . ?
Zr1 O3 2.131(6) . ?
Zr1 O5 2.114(6) . ?
Zr1 O12 2.188(6) . ?
Zr1 O13 2.191(6) . ?
Zr1 C5 2.534(8) . ?
Zr1 C6 2.535(7) . ?
Zr1 C7 2.538(8) . ?
Zr1 C8 2.538(8) . ?
Zr1 C9 2.536(7) . ?
Zr2 Zr5 3.3549(13) . ?
Zr2 O1 2.091(6) . ?
Zr2 O3 2.125(6) . ?
Zr2 O6 2.136(6) . ?
Zr2 O9 2.209(6) . ?
Zr2 O18 2.184(6) . ?
Zr2 C30 2.549(8) . ?
Zr2 C31 2.530(9) . ?
Zr2 C32 2.527(8) . ?
Zr2 C33 2.543(8) . ?
Zr2 C34 2.557(8) . ?
Zr3 Zr4 3.3498(14) . ?
Zr3 Zr6 3.3486(13) . ?
Zr3 O4 2.127(6) . ?
Zr3 O7 2.077(6) . ?
Zr3 O10 2.205(6) . ?
Zr3 O15 2.128(6) . ?
Zr3 O17 2.188(6) . ?
Zr3 C50 2.541(9) . ?
Zr3 C51 2.515(8) . ?
Zr3 C52 2.515(9) . ?
Zr3 C53 2.541(9) . ?
Zr3 C54 2.556(8) . ?
Zr4 Zr6 3.3563(13) . ?
Zr4 O2 2.133(6) . ?
Zr4 O7 2.085(6) . ?
Zr4 O8 2.194(6) . ?
Zr4 O11 2.206(6) . ?
Zr4 O15 2.124(7) . ?
Zr4 C40 2.529(8) . ?
Zr4 C41 2.554(8) . ?
Zr4 C42 2.559(8) . ?
Zr4 C43 2.538(8) . ?
Zr4 C44 2.518(8) . ?
Zr5 O1 2.068(6) . ?
Zr5 O5 2.130(6) . ?
Zr5 O6 2.121(6) . ?
Zr5 O16 2.213(7) . ?
Zr5 O20 2.219(6) . ?
Zr5 C35 2.551(8) . ?
Zr5 C36 2.552(8) . ?
Zr5 C37 2.536(9) . ?
Zr5 C38 2.523(9) . ?
Zr5 C39 2.533(8) . ?
Zr6 O2 2.115(6) . ?
Zr6 O4 2.134(6) . ?
Zr6 O7 2.089(6) . ?
Zr6 O14 2.199(6) . ?
Zr6 O19 2.207(7) . ?
Zr6 C45 2.525(8) . ?
Zr6 C46 2.541(8) . ?
Zr6 C47 2.545(8) . ?
Zr6 C48 2.532(8) . ?
Zr6 C49 2.520(8) . ?
O2 H2 0.9500 . ?
O3 H3 0.9500 . ?
O4 H4 0.9500 . ?
O5 H5 0.9500 . ?
O6 H6 0.9500 . ?
O8 C12 1.272(12) . ?
O9 C11 1.262(12) . ?
O10 C4 1.261(11) . ?
O11 C17 1.254(12) . ?
O12 C11 1.259(11) . ?
O13 C22 1.269(11) . ?
O14 C4 1.256(11) . ?
O15 H15 0.9500 . ?
O16 C18 1.260(12) . ?
O17 C17 1.259(11) . ?
O18 C18 1.255(12) . ?
O19 C12 1.263(12) . ?
O20 C22 1.246(11) . ?
C1 C3 1.378(12) . ?
C1 C4 1.491(12) . ?
C1 C20 1.391(13) . ?
C2 H2A 0.9500 . ?
C2 C3 1.375(12) . ?
C2 C14 1.400(13) . ?
C3 H3A 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C6 1.387(6) . ?
C5 C9 1.387(6) . ?
C6 H6A 0.9500 . ?
C6 C7 1.387(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C15 1.399(12) . ?
C10 C23 1.386(14) . ?
C11 C13 1.487(12) . ?
C12 C21 1.488(13) . ?
C13 C15 1.383(13) . ?
C13 C16 1.398(13) . ?
C14 C18 1.505(13) . ?
C14 C25 1.371(13) . ?
C15 H15A 0.9500 . ?
C16 H16 0.9500 . ?
C16 C24 1.370(12) . ?
C17 C23 1.476(13) . ?
C19 C22 1.490(12) . ?
C19 C27 1.384(13) . ?
C19 C28 1.384(13) . ?
C20 H20 0.9500 . ?
C20 C25 1.395(13) . ?
C21 C26 1.372(13) . ?
C21 C29 1.401(13) . ?
C23 C24 1.409(13) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.392(13) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.389(13) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.382(7) . ?
C30 C34 1.382(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.377(7) . ?
C35 C39 1.377(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.394(6) . ?
C40 C44 1.394(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.383(6) . ?
C45 C49 1.383(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.386(7) . ?
C50 C54 1.386(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(7) . ?
C54 H54 0.9500 . ?
O21 C56 1.252(13) . ?
N1 C55 1.461(14) . ?
N1 C56 1.269(16) . ?
N1 C58 1.497(17) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.517(19) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O22 H22 0.8699 . ?

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
Zr5 Zr1 Zr2 59.88(3) . . ?
O1 Zr1 Zr2 36.48(16) . . ?
O1 Zr1 Zr5 35.95(16) . . ?
O1 Zr1 O3 73.7(2) . . ?
O1 Zr1 O5 73.1(2) . . ?
O1 Zr1 O12 79.2(2) . . ?
O1 Zr1 O13 78.7(2) . . ?
O1 Zr1 C5 152.3(2) . . ?
O1 Zr1 C6 152.2(2) . . ?
O1 Zr1 C7 152.2(2) . . ?
O1 Zr1 C8 152.3(2) . . ?
O1 Zr1 C9 152.4(2) . . ?
O3 Zr1 Zr2 37.72(15) . . ?
O3 Zr1 Zr5 86.55(16) . . ?
O3 Zr1 O12 84.0(2) . . ?
O3 Zr1 O13 151.3(2) . . ?
O3 Zr1 C5 83.1(2) . . ?
O3 Zr1 C6 84.1(2) . . ?
O3 Zr1 C7 113.6(2) . . ?
O3 Zr1 C8 134.0(2) . . ?
O3 Zr1 C9 111.9(2) . . ?
O5 Zr1 Zr2 85.61(18) . . ?
O5 Zr1 Zr5 37.86(16) . . ?
O5 Zr1 O3 92.6(2) . . ?
O5 Zr1 O12 151.9(2) . . ?
O5 Zr1 O13 86.4(2) . . ?
O5 Zr1 C5 123.7(2) . . ?
O5 Zr1 C6 91.9(2) . . ?
O5 Zr1 C7 79.6(2) . . ?
O5 Zr1 C8 102.0(3) . . ?
O5 Zr1 C9 131.5(2) . . ?
O12 Zr1 Zr2 74.67(17) . . ?
O12 Zr1 Zr5 114.04(17) . . ?
O12 Zr1 O13 83.6(2) . . ?
O12 Zr1 C5 83.7(2) . . ?
O12 Zr1 C6 115.3(2) . . ?
O12 Zr1 C7 127.2(2) . . ?
O12 Zr1 C8 100.3(2) . . ?
O12 Zr1 C9 74.7(2) . . ?
O13 Zr1 Zr2 113.79(17) . . ?
O13 Zr1 Zr5 75.18(17) . . ?
O13 Zr1 C5 121.0(2) . . ?
O13 Zr1 C6 124.6(2) . . ?
O13 Zr1 C7 94.4(3) . . ?
O13 Zr1 C8 73.8(2) . . ?
O13 Zr1 C9 89.5(2) . . ?
C5 Zr1 Zr2 117.62(18) . . ?
C5 Zr1 Zr5 158.36(18) . . ?
C5 Zr1 C6 31.75(14) . . ?
C5 Zr1 C7 52.5(2) . . ?
C5 Zr1 C8 52.5(2) . . ?
C5 Zr1 C9 31.76(13) . . ?
C6 Zr1 Zr2 121.27(18) . . ?
C6 Zr1 Zr5 128.26(18) . . ?
C6 Zr1 C7 31.74(14) . . ?
C6 Zr1 C8 52.5(2) . . ?
C6 Zr1 C9 52.5(2) . . ?
C7 Zr1 Zr2 147.24(18) . . ?
C7 Zr1 Zr5 116.26(18) . . ?
C7 Zr1 C8 31.71(14) . . ?
C8 Zr1 Zr2 169.84(18) . . ?
C8 Zr1 Zr5 130.05(18) . . ?
C9 Zr1 Zr2 138.72(18) . . ?
C9 Zr1 Zr5 160.80(19) . . ?
C9 Zr1 C7 52.5(2) . . ?
C9 Zr1 C8 31.72(13) . . ?
Zr5 Zr2 Zr1 59.98(3) . . ?
O1 Zr2 Zr1 36.55(15) . . ?
O1 Zr2 Zr5 36.00(16) . . ?
O1 Zr2 O3 73.9(2) . . ?
O1 Zr2 O6 73.0(2) . . ?
O1 Zr2 O9 78.9(2) . . ?
O1 Zr2 O18 78.9(2) . . ?
O1 Zr2 C30 152.2(2) . . ?
O1 Zr2 C31 150.5(3) . . ?
O1 Zr2 C32 151.4(3) . . ?
O1 Zr2 C33 153.8(3) . . ?
O1 Zr2 C34 154.2(3) . . ?
O3 Zr2 Zr1 37.85(16) . . ?
O3 Zr2 Zr5 86.73(16) . . ?
O3 Zr2 O6 91.9(2) . . ?
O3 Zr2 O9 85.0(2) . . ?
O3 Zr2 O18 152.2(2) . . ?
O3 Zr2 C30 132.3(3) . . ?
O3 Zr2 C31 122.7(3) . . ?
O3 Zr2 C32 91.0(3) . . ?
O3 Zr2 C33 80.5(3) . . ?
O3 Zr2 C34 103.8(3) . . ?
O6 Zr2 Zr1 85.10(17) . . ?
O6 Zr2 Zr5 37.84(16) . . ?
O6 Zr2 O9 151.5(2) . . ?
O6 Zr2 O18 85.7(2) . . ?
O6 Zr2 C30 110.0(3) . . ?
O6 Zr2 C31 81.6(3) . . ?
O6 Zr2 C32 83.6(3) . . ?
O6 Zr2 C33 113.6(3) . . ?
O6 Zr2 C34 132.6(3) . . ?
O9 Zr2 Zr1 75.12(18) . . ?
O9 Zr2 Zr5 113.62(17) . . ?
O9 Zr2 C30 92.5(3) . . ?
O9 Zr2 C31 123.6(3) . . ?
O9 Zr2 C32 124.7(3) . . ?
O9 Zr2 C33 93.9(3) . . ?
O9 Zr2 C34 75.4(3) . . ?
O18 Zr2 Zr1 114.37(18) . . ?
O18 Zr2 Zr5 74.46(18) . . ?
O18 Zr2 O9 84.0(2) . . ?
O18 Zr2 C30 73.8(3) . . ?
O18 Zr2 C31 84.5(3) . . ?
O18 Zr2 C32 116.2(3) . . ?
O18 Zr2 C33 125.8(3) . . ?
O18 Zr2 C34 98.1(3) . . ?
C30 Zr2 Zr1 163.8(2) . . ?
C30 Zr2 Zr5 135.9(2) . . ?
C30 Zr2 C34 31.40(15) . . ?
C31 Zr2 Zr1 156.0(2) . . ?
C31 Zr2 Zr5 115.8(2) . . ?
C31 Zr2 C30 31.57(15) . . ?
C31 Zr2 C33 52.3(2) . . ?
C31 Zr2 C34 52.1(2) . . ?
C32 Zr2 Zr1 127.0(2) . . ?
C32 Zr2 Zr5 121.2(2) . . ?
C32 Zr2 C30 52.3(2) . . ?
C32 Zr2 C31 31.71(15) . . ?
C32 Zr2 C33 31.64(15) . . ?
C32 Zr2 C34 52.2(2) . . ?
C33 Zr2 Zr1 117.3(2) . . ?
C33 Zr2 Zr5 148.5(2) . . ?
C33 Zr2 C30 52.1(2) . . ?
C33 Zr2 C34 31.44(15) . . ?
C34 Zr2 Zr1 132.9(2) . . ?
C34 Zr2 Zr5 167.1(2) . . ?
Zr6 Zr3 Zr4 60.14(3) . . ?
O4 Zr3 Zr4 86.54(18) . . ?
O4 Zr3 Zr6 38.28(17) . . ?
O4 Zr3 O10 86.3(2) . . ?
O4 Zr3 O15 91.2(2) . . ?
O4 Zr3 O17 153.5(2) . . ?
O4 Zr3 C50 114.3(3) . . ?
O4 Zr3 C51 84.1(3) . . ?
O4 Zr3 C52 82.0(3) . . ?
O4 Zr3 C53 110.6(3) . . ?
O4 Zr3 C54 133.3(3) . . ?
O7 Zr3 Zr4 36.49(16) . . ?
O7 Zr3 Zr6 36.63(15) . . ?
O7 Zr3 O4 74.3(2) . . ?
O7 Zr3 O10 78.4(2) . . ?
O7 Zr3 O15 73.7(2) . . ?
O7 Zr3 O17 79.6(2) . . ?
O7 Zr3 C50 151.8(3) . . ?
O7 Zr3 C51 151.9(2) . . ?
O7 Zr3 C52 152.5(3) . . ?
O7 Zr3 C53 152.8(3) . . ?
O7 Zr3 C54 152.3(2) . . ?
O10 Zr3 Zr4 113.62(18) . . ?
O10 Zr3 Zr6 75.21(17) . . ?
O10 Zr3 C50 127.4(3) . . ?
O10 Zr3 C51 118.5(3) . . ?
O10 Zr3 C52 86.5(3) . . ?
O10 Zr3 C53 75.3(3) . . ?
O10 Zr3 C54 99.1(3) . . ?
O15 Zr3 Zr4 37.99(17) . . ?
O15 Zr3 Zr6 85.34(17) . . ?
O15 Zr3 O10 151.6(2) . . ?
O15 Zr3 O17 85.4(2) . . ?
O15 Zr3 C50 79.2(3) . . ?
O15 Zr3 C51 89.3(3) . . ?
O15 Zr3 C52 121.2(3) . . ?
O15 Zr3 C53 131.4(3) . . ?
O15 Zr3 C54 103.1(3) . . ?
O17 Zr3 Zr4 74.70(18) . . ?
O17 Zr3 Zr6 115.26(17) . . ?
O17 Zr3 O10 84.5(2) . . ?
O17 Zr3 C50 90.9(3) . . ?
O17 Zr3 C51 122.0(3) . . ?
O17 Zr3 C52 122.0(3) . . ?
O17 Zr3 C53 90.9(3) . . ?
O17 Zr3 C54 72.8(3) . . ?
C50 Zr3 Zr4 115.4(2) . . ?
C50 Zr3 Zr6 148.4(2) . . ?
C50 Zr3 C54 31.56(15) . . ?
C51 Zr3 Zr4 126.1(2) . . ?
C51 Zr3 Zr6 121.8(2) . . ?
C51 Zr3 C50 31.82(15) . . ?
C51 Zr3 C52 32.00(15) . . ?
C51 Zr3 C53 52.7(2) . . ?
C51 Zr3 C54 52.5(2) . . ?
C52 Zr3 Zr4 156.2(2) . . ?
C52 Zr3 Zr6 117.3(2) . . ?
C52 Zr3 C50 52.7(2) . . ?
C52 Zr3 C53 31.80(15) . . ?
C52 Zr3 C54 52.5(2) . . ?
C53 Zr3 Zr4 161.7(2) . . ?
C53 Zr3 Zr6 137.9(2) . . ?
C53 Zr3 C50 52.4(2) . . ?
C53 Zr3 C54 31.54(15) . . ?
C54 Zr3 Zr4 130.6(2) . . ?
C54 Zr3 Zr6 169.1(2) . . ?
Zr3 Zr4 Zr6 59.91(3) . . ?
O2 Zr4 Zr3 85.81(17) . . ?
O2 Zr4 Zr6 37.61(16) . . ?
O2 Zr4 O8 86.0(2) . . ?
O2 Zr4 O11 152.5(2) . . ?
O2 Zr4 C40 116.0(2) . . ?
O2 Zr4 C41 132.6(2) . . ?
O2 Zr4 C42 107.8(2) . . ?
O2 Zr4 C43 80.4(2) . . ?
O2 Zr4 C44 84.9(2) . . ?
O7 Zr4 Zr3 36.32(16) . . ?
O7 Zr4 Zr6 36.52(15) . . ?
O7 Zr4 O2 73.5(2) . . ?
O7 Zr4 O8 78.6(2) . . ?
O7 Zr4 O11 79.5(2) . . ?
O7 Zr4 O15 73.6(2) . . ?
O7 Zr4 C40 152.6(3) . . ?
O7 Zr4 C41 153.5(2) . . ?
O7 Zr4 C42 152.5(2) . . ?
O7 Zr4 C43 151.1(2) . . ?
O7 Zr4 C44 151.1(2) . . ?
O8 Zr4 Zr3 113.66(18) . . ?
O8 Zr4 Zr6 75.22(17) . . ?
O8 Zr4 O11 83.7(2) . . ?
O8 Zr4 C40 126.0(3) . . ?
O8 Zr4 C41 96.5(3) . . ?
O8 Zr4 C42 74.2(2) . . ?
O8 Zr4 C43 87.6(3) . . ?
O8 Zr4 C44 119.5(3) . . ?
O11 Zr4 Zr3 75.28(18) . . ?
O11 Zr4 Zr6 114.93(17) . . ?
O11 Zr4 C40 90.5(3) . . ?
O11 Zr4 C41 74.0(2) . . ?
O11 Zr4 C42 93.8(3) . . ?
O11 Zr4 C43 124.4(3) . . ?
O11 Zr4 C44 122.2(3) . . ?
O15 Zr4 Zr3 38.07(17) . . ?
O15 Zr4 Zr6 85.20(17) . . ?
O15 Zr4 O2 90.8(2) . . ?
O15 Zr4 O8 151.7(2) . . ?
O15 Zr4 O11 86.4(2) . . ?
O15 Zr4 C40 80.4(3) . . ?
O15 Zr4 C41 106.1(3) . . ?
O15 Zr4 C42 133.0(2) . . ?
O15 Zr4 C43 119.6(3) . . ?
O15 Zr4 C44 88.0(3) . . ?
C40 Zr4 Zr3 116.47(19) . . ?
C40 Zr4 Zr6 149.87(19) . . ?
C40 Zr4 C41 31.84(14) . . ?
C40 Zr4 C42 52.6(2) . . ?
C40 Zr4 C43 52.9(2) . . ?
C41 Zr4 Zr3 133.67(19) . . ?
C41 Zr4 Zr6 166.40(19) . . ?
C41 Zr4 C42 31.65(13) . . ?
C42 Zr4 Zr3 165.19(19) . . ?
C42 Zr4 Zr6 134.81(19) . . ?
C43 Zr4 Zr3 153.80(19) . . ?
C43 Zr4 Zr6 115.42(18) . . ?
C43 Zr4 C41 52.6(2) . . ?
C43 Zr4 C42 31.75(13) . . ?
C44 Zr4 Zr3 125.00(19) . . ?
C44 Zr4 Zr6 121.78(18) . . ?
C44 Zr4 C40 32.07(14) . . ?
C44 Zr4 C41 52.8(2) . . ?
C44 Zr4 C42 52.7(2) . . ?
C44 Zr4 C43 32.01(14) . . ?
Zr2 Zr5 Zr1 60.14(3) . . ?
O1 Zr5 Zr1 36.47(16) . . ?
O1 Zr5 Zr2 36.46(16) . . ?
O1 Zr5 O5 73.3(2) . . ?
O1 Zr5 O6 73.8(2) . . ?
O1 Zr5 O16 78.8(2) . . ?
O1 Zr5 O20 79.1(2) . . ?
O1 Zr5 C35 152.2(3) . . ?
O1 Zr5 C36 151.4(3) . . ?
O1 Zr5 C37 152.1(3) . . ?
O1 Zr5 C38 153.4(3) . . ?
O1 Zr5 C39 153.5(3) . . ?
O5 Zr5 Zr1 37.54(16) . . ?
O5 Zr5 Zr2 85.60(17) . . ?
O5 Zr5 O16 151.5(2) . . ?
O5 Zr5 O20 85.7(2) . . ?
O5 Zr5 C35 109.7(3) . . ?
O5 Zr5 C36 81.9(3) . . ?
O5 Zr5 C37 84.4(3) . . ?
O5 Zr5 C38 114.4(3) . . ?
O5 Zr5 C39 133.0(3) . . ?
O6 Zr5 Zr1 85.46(17) . . ?
O6 Zr5 Zr2 38.15(15) . . ?
O6 Zr5 O5 90.5(2) . . ?
O6 Zr5 O16 87.6(2) . . ?
O6 Zr5 O20 152.5(2) . . ?
O6 Zr5 C35 78.5(3) . . ?
O6 Zr5 C36 92.7(3) . . ?
O6 Zr5 C37 124.0(3) . . ?
O6 Zr5 C38 129.2(3) . . ?
O6 Zr5 C39 99.2(3) . . ?
O16 Zr5 Zr1 113.97(17) . . ?
O16 Zr5 Zr2 75.50(18) . . ?
O16 Zr5 O20 83.0(2) . . ?
O16 Zr5 C35 97.8(3) . . ?
O16 Zr5 C36 126.6(3) . . ?
O16 Zr5 C37 119.8(3) . . ?
O16 Zr5 C38 88.2(3) . . ?
O16 Zr5 C39 75.3(3) . . ?
O20 Zr5 Zr1 75.01(17) . . ?
O20 Zr5 Zr2 114.40(17) . . ?
O20 Zr5 C35 128.3(3) . . ?
O20 Zr5 C36 113.6(3) . . ?
O20 Zr5 C37 82.7(3) . . ?
O20 Zr5 C38 76.4(3) . . ?
O20 Zr5 C39 103.2(3) . . ?
C35 Zr5 Zr1 143.7(3) . . ?
C35 Zr5 Zr2 115.8(2) . . ?
C35 Zr5 C36 31.32(16) . . ?
C36 Zr5 Zr1 119.2(2) . . ?
C36 Zr5 Zr2 129.0(2) . . ?
C37 Zr5 Zr1 117.9(2) . . ?
C37 Zr5 Zr2 159.4(3) . . ?
C37 Zr5 C35 52.0(2) . . ?
C37 Zr5 C36 31.40(16) . . ?
C38 Zr5 Zr1 140.9(3) . . ?
C38 Zr5 Zr2 158.6(3) . . ?
C38 Zr5 C35 52.1(2) . . ?
C38 Zr5 C36 52.1(2) . . ?
C38 Zr5 C37 31.59(16) . . ?
C38 Zr5 C39 31.61(16) . . ?
C39 Zr5 Zr1 169.9(2) . . ?
C39 Zr5 Zr2 128.3(2) . . ?
C39 Zr5 C35 31.43(16) . . ?
C39 Zr5 C36 52.0(2) . . ?
C39 Zr5 C37 52.2(2) . . ?
Zr3 Zr6 Zr4 59.95(3) . . ?
O2 Zr6 Zr3 86.12(17) . . ?
O2 Zr6 Zr4 37.99(15) . . ?
O2 Zr6 O4 92.4(2) . . ?
O2 Zr6 O14 152.1(2) . . ?
O2 Zr6 O19 86.1(2) . . ?
O2 Zr6 C45 80.2(2) . . ?
O2 Zr6 C46 85.1(3) . . ?
O2 Zr6 C47 115.6(3) . . ?
O2 Zr6 C48 132.3(2) . . ?
O2 Zr6 C49 107.5(3) . . ?
O4 Zr6 Zr3 38.13(16) . . ?
O4 Zr6 Zr4 86.27(17) . . ?
O4 Zr6 O14 85.8(2) . . ?
O4 Zr6 O19 152.0(2) . . ?
O4 Zr6 C45 119.2(3) . . ?
O4 Zr6 C46 87.8(3) . . ?
O4 Zr6 C47 79.6(3) . . ?
O4 Zr6 C48 104.7(3) . . ?
O4 Zr6 C49 132.0(3) . . ?
O7 Zr6 Zr3 36.38(16) . . ?
O7 Zr6 Zr4 36.44(16) . . ?
O7 Zr6 O2 73.8(2) . . ?
O7 Zr6 O4 73.9(2) . . ?
O7 Zr6 O14 78.9(2) . . ?
O7 Zr6 O19 78.8(2) . . ?
O7 Zr6 C45 151.6(3) . . ?
O7 Zr6 C46 151.1(2) . . ?
O7 Zr6 C47 152.3(3) . . ?
O7 Zr6 C48 153.5(2) . . ?
O7 Zr6 C49 153.0(3) . . ?
O14 Zr6 Zr3 75.26(18) . . ?
O14 Zr6 Zr4 114.14(16) . . ?
O14 Zr6 O19 82.8(2) . . ?
O14 Zr6 C45 124.8(3) . . ?
O14 Zr6 C46 122.6(3) . . ?
O14 Zr6 C47 91.4(3) . . ?
O14 Zr6 C48 74.6(2) . . ?
O14 Zr6 C49 94.0(3) . . ?
O19 Zr6 Zr3 113.94(17) . . ?
O19 Zr6 Zr4 75.34(17) . . ?
O19 Zr6 C45 88.2(3) . . ?
O19 Zr6 C46 119.8(3) . . ?
O19 Zr6 C47 126.1(3) . . ?
O19 Zr6 C48 96.8(3) . . ?
O19 Zr6 C49 74.5(3) . . ?
C45 Zr6 Zr3 153.2(2) . . ?
C45 Zr6 Zr4 115.83(19) . . ?
C45 Zr6 C46 31.68(14) . . ?
C45 Zr6 C47 52.4(2) . . ?
C45 Zr6 C48 52.5(2) . . ?
C46 Zr6 Zr3 124.6(2) . . ?
C46 Zr6 Zr4 122.2(2) . . ?
C46 Zr6 C47 31.56(14) . . ?
C47 Zr6 Zr3 116.1(2) . . ?
C47 Zr6 Zr4 149.8(2) . . ?
C48 Zr6 Zr3 133.2(2) . . ?
C48 Zr6 Zr4 166.8(2) . . ?
C48 Zr6 C46 52.4(2) . . ?
C48 Zr6 C47 31.62(14) . . ?
C49 Zr6 Zr3 164.9(2) . . ?
C49 Zr6 Zr4 135.1(2) . . ?
C49 Zr6 C45 31.82(15) . . ?
C49 Zr6 C46 52.5(2) . . ?
C49 Zr6 C47 52.4(2) . . ?
C49 Zr6 C48 31.78(14) . . ?
Zr2 O1 Zr1 107.0(2) . . ?
Zr5 O1 Zr1 107.6(2) . . ?
Zr5 O1 Zr2 107.5(3) . . ?
Zr4 O2 H2 127.8 . . ?
Zr6 O2 Zr4 104.4(2) . . ?
Zr6 O2 H2 127.8 . . ?
Zr1 O3 H3 127.8 . . ?
Zr2 O3 Zr1 104.4(2) . . ?
Zr2 O3 H3 127.8 . . ?
Zr3 O4 Zr6 103.6(2) . . ?
Zr3 O4 H4 128.2 . . ?
Zr6 O4 H4 128.2 . . ?
Zr1 O5 Zr5 104.6(3) . . ?
Zr1 O5 H5 127.7 . . ?
Zr5 O5 H5 127.7 . . ?
Zr2 O6 H6 128.0 . . ?
Zr5 O6 Zr2 104.0(2) . . ?
Zr5 O6 H6 128.0 . . ?
Zr3 O7 Zr4 107.2(3) . . ?
Zr3 O7 Zr6 107.0(3) . . ?
Zr4 O7 Zr6 107.0(2) . . ?
C12 O8 Zr4 128.8(6) . . ?
C11 O9 Zr2 128.8(6) . . ?
C4 O10 Zr3 128.9(6) . . ?
C17 O11 Zr4 127.9(6) . . ?
C11 O12 Zr1 130.1(6) . . ?
C22 O13 Zr1 129.1(6) . . ?
C4 O14 Zr6 128.9(6) . . ?
Zr3 O15 H15 128.0 . . ?
Zr4 O15 Zr3 103.9(3) . . ?
Zr4 O15 H15 128.0 . . ?
C18 O16 Zr5 127.0(6) . . ?
C17 O17 Zr3 129.1(6) . . ?
C18 O18 Zr2 129.2(7) . . ?
C12 O19 Zr6 128.1(6) . . ?
C22 O20 Zr5 128.1(6) . . ?
C3 C1 C4 120.6(9) . . ?
C3 C1 C20 119.1(8) . . ?
C20 C1 C4 120.2(9) . . ?
C3 C2 H2A 120.2 . . ?
C3 C2 C14 119.5(9) . . ?
C14 C2 H2A 120.2 . . ?
C1 C3 H3A 119.5 . . ?
C2 C3 C1 120.9(9) . . ?
C2 C3 H3A 119.5 . . ?
O10 C4 C1 117.8(9) . . ?
O14 C4 O10 124.4(9) . . ?
O14 C4 C1 117.7(9) . . ?
Zr1 C5 H5A 117.6 . . ?
C6 C5 Zr1 74.2(3) . . ?
C6 C5 H5A 126.0 . . ?
C6 C5 C9 108.0 . . ?
C9 C5 Zr1 74.2(3) . . ?
C9 C5 H5A 126.0 . . ?
Zr1 C6 H6A 117.7 . . ?
C5 C6 Zr1 74.1(3) . . ?
C5 C6 H6A 126.0 . . ?
C5 C6 C7 108.0 . . ?
C7 C6 Zr1 74.3(3) . . ?
C7 C6 H6A 126.0 . . ?
Zr1 C7 H7 117.8 . . ?
C6 C7 Zr1 74.0(3) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 Zr1 74.2(3) . . ?
C8 C7 C6 108.0 . . ?
C8 C7 H7 126.0 . . ?
Zr1 C8 H8 117.8 . . ?
C7 C8 Zr1 74.1(3) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Zr1 74.0(3) . . ?
C9 C8 C7 108.0 . . ?
C9 C8 H8 126.0 . . ?
Zr1 C9 H9 117.7 . . ?
C5 C9 Zr1 74.1(3) . . ?
C5 C9 H9 126.0 . . ?
C8 C9 Zr1 74.2(3) . . ?
C8 C9 C5 108.0 . . ?
C8 C9 H9 126.0 . . ?
C15 C10 H10 120.1 . . ?
C23 C10 H10 120.1 . . ?
C23 C10 C15 119.7(9) . . ?
O9 C11 C13 119.7(9) . . ?
O12 C11 O9 123.2(9) . . ?
O12 C11 C13 117.1(9) . . ?
O8 C12 C21 117.4(9) . . ?
O19 C12 O8 124.0(9) . . ?
O19 C12 C21 118.6(9) . . ?
C15 C13 C11 119.8(9) . . ?
C15 C13 C16 120.3(8) . . ?
C16 C13 C11 119.8(9) . . ?
C2 C14 C18 119.4(9) . . ?
C25 C14 C2 120.1(9) . . ?
C25 C14 C18 120.4(9) . . ?
C10 C15 H15A 120.2 . . ?
C13 C15 C10 119.7(9) . . ?
C13 C15 H15A 120.2 . . ?
C13 C16 H16 119.9 . . ?
C24 C16 C13 120.1(9) . . ?
C24 C16 H16 119.9 . . ?
O11 C17 O17 123.4(9) . . ?
O11 C17 C23 119.3(9) . . ?
O17 C17 C23 117.3(10) . . ?
O16 C18 C14 118.6(9) . . ?
O18 C18 O16 123.7(9) . . ?
O18 C18 C14 117.7(9) . . ?
C27 C19 C22 120.6(8) . . ?
C27 C19 C28 120.1(9) . . ?
C28 C19 C22 119.1(9) . . ?
C1 C20 H20 119.9 . . ?
C1 C20 C25 120.2(9) . . ?
C25 C20 H20 119.9 . . ?
C26 C21 C12 120.4(9) . . ?
C26 C21 C29 119.8(9) . . ?
C29 C21 C12 119.5(9) . . ?
O13 C22 C19 116.7(8) . . ?
O20 C22 O13 124.4(9) . . ?
O20 C22 C19 118.9(8) . . ?
C10 C23 C17 119.5(9) . . ?
C10 C23 C24 120.1(9) . . ?
C24 C23 C17 120.1(9) . . ?
C16 C24 C23 119.7(9) . . ?
C16 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C14 C25 C20 119.7(9) . . ?
C14 C25 H25 120.2 . . ?
C20 C25 H25 120.2 . . ?
C21 C26 H26 119.7 . . ?
C21 C26 C27 120.6(9) . . ?
C27 C26 H26 119.7 . . ?
C19 C27 C26 119.6(9) . . ?
C19 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C19 C28 H28 119.9 . . ?
C19 C28 C29 120.2(9) . . ?
C29 C28 H28 119.9 . . ?
C21 C29 H29 120.3 . . ?
C28 C29 C21 119.4(9) . . ?
C28 C29 H29 120.3 . . ?
Zr2 C30 H30 117.9 . . ?
C31 C30 Zr2 73.5(3) . . ?
C31 C30 H30 126.0 . . ?
C31 C30 C34 108.0 . . ?
C34 C30 Zr2 74.6(3) . . ?
C34 C30 H30 126.0 . . ?
Zr2 C31 H31 117.1 . . ?
C30 C31 Zr2 75.0(3) . . ?
C30 C31 H31 126.0 . . ?
C32 C31 Zr2 74.0(3) . . ?
C32 C31 C30 108.0 . . ?
C32 C31 H31 126.0 . . ?
Zr2 C32 H32 116.9 . . ?
C31 C32 Zr2 74.3(3) . . ?
C31 C32 H32 126.0 . . ?
C31 C32 C33 108.0 . . ?
C33 C32 Zr2 74.9(3) . . ?
C33 C32 H32 126.0 . . ?
Zr2 C33 H33 117.7 . . ?
C32 C33 Zr2 73.5(3) . . ?
C32 C33 H33 126.0 . . ?
C34 C33 Zr2 74.8(3) . . ?
C34 C33 C32 108.0 . . ?
C34 C33 H33 126.0 . . ?
Zr2 C34 H34 118.2 . . ?
C30 C34 Zr2 74.0(3) . . ?
C30 C34 C33 108.0 . . ?
C30 C34 H34 126.0 . . ?
C33 C34 Zr2 73.7(3) . . ?
C33 C34 H34 126.0 . . ?
Zr5 C35 H35 118.0 . . ?
C36 C35 Zr5 74.4(3) . . ?
C36 C35 H35 126.0 . . ?
C39 C35 Zr5 73.6(3) . . ?
C39 C35 H35 126.0 . . ?
C39 C35 C36 108.0 . . ?
Zr5 C36 H36 118.0 . . ?
C35 C36 Zr5 74.3(3) . . ?
C35 C36 H36 126.0 . . ?
C37 C36 Zr5 73.6(3) . . ?
C37 C36 C35 108.0 . . ?
C37 C36 H36 126.0 . . ?
Zr5 C37 H37 117.3 . . ?
C36 C37 Zr5 75.0(3) . . ?
C36 C37 H37 126.0 . . ?
C36 C37 C38 108.0 . . ?
C38 C37 Zr5 73.7(3) . . ?
C38 C37 H37 126.0 . . ?
Zr5 C38 H38 116.8 . . ?
C37 C38 Zr5 74.7(3) . . ?
C37 C38 H38 126.0 . . ?
C37 C38 C39 108.0 . . ?
C39 C38 Zr5 74.6(3) . . ?
C39 C38 H38 126.0 . . ?
Zr5 C39 H39 117.2 . . ?
C35 C39 Zr5 75.0(3) . . ?
C35 C39 C38 108.0 . . ?
C35 C39 H39 126.0 . . ?
C38 C39 Zr5 73.8(3) . . ?
C38 C39 H39 126.0 . . ?
Zr4 C40 H40 117.4 . . ?
C41 C40 Zr4 75.1(3) . . ?
C41 C40 H40 126.0 . . ?
C44 C40 Zr4 73.6(3) . . ?
C44 C40 H40 126.0 . . ?
C44 C40 C41 108.0 . . ?
Zr4 C41 H41 118.4 . . ?
C40 C41 Zr4 73.1(3) . . ?
C40 C41 H41 126.0 . . ?
C42 C41 Zr4 74.4(3) . . ?
C42 C41 C40 108.0 . . ?
C42 C41 H41 126.0 . . ?
Zr4 C42 H42 118.7 . . ?
C41 C42 Zr4 74.0(3) . . ?
C41 C42 H42 126.0 . . ?
C41 C42 C43 108.0 . . ?
C43 C42 Zr4 73.3(3) . . ?
C43 C42 H42 126.0 . . ?
Zr4 C43 H43 117.8 . . ?
C42 C43 Zr4 75.0(3) . . ?
C42 C43 H43 126.0 . . ?
C44 C43 Zr4 73.2(3) . . ?
C44 C43 C42 108.0 . . ?
C44 C43 H43 126.0 . . ?
Zr4 C44 H44 116.9 . . ?
C40 C44 Zr4 74.4(3) . . ?
C40 C44 C43 108.0 . . ?
C40 C44 H44 126.0 . . ?
C43 C44 Zr4 74.8(3) . . ?
C43 C44 H44 126.0 . . ?
Zr6 C45 H45 117.4 . . ?
C46 C45 Zr6 74.8(3) . . ?
C46 C45 H45 126.0 . . ?
C49 C45 Zr6 73.9(3) . . ?
C49 C45 H45 126.0 . . ?
C49 C45 C46 108.0 . . ?
Zr6 C46 H46 118.0 . . ?
C45 C46 Zr6 73.6(3) . . ?
C45 C46 H46 126.0 . . ?
C47 C46 Zr6 74.4(3) . . ?
C47 C46 C45 108.0 . . ?
C47 C46 H46 126.0 . . ?
Zr6 C47 H47 118.2 . . ?
C46 C47 Zr6 74.1(3) . . ?
C46 C47 H47 126.0 . . ?
C46 C47 C48 108.0 . . ?
C48 C47 Zr6 73.7(3) . . ?
C48 C47 H47 126.0 . . ?
Zr6 C48 H48 117.7 . . ?
C47 C48 Zr6 74.7(3) . . ?
C47 C48 H48 126.0 . . ?
C47 C48 C49 108.0 . . ?
C49 C48 Zr6 73.6(3) . . ?
C49 C48 H48 126.0 . . ?
Zr6 C49 H49 117.1 . . ?
C45 C49 Zr6 74.3(3) . . ?
C45 C49 C48 108.0 . . ?
C45 C49 H49 126.0 . . ?
C48 C49 Zr6 74.6(3) . . ?
C48 C49 H49 126.0 . . ?
Zr3 C50 H50 118.0 . . ?
C51 C50 Zr3 73.1(3) . . ?
C51 C50 H50 126.0 . . ?
C51 C50 C54 108.0 . . ?
C54 C50 Zr3 74.8(3) . . ?
C54 C50 H50 126.0 . . ?
Zr3 C51 H51 116.9 . . ?
C50 C51 Zr3 75.1(3) . . ?
C50 C51 H51 126.0 . . ?
C50 C51 C52 108.0 . . ?
C52 C51 Zr3 74.0(3) . . ?
C52 C51 H51 126.0 . . ?
Zr3 C52 H52 117.0 . . ?
C51 C52 Zr3 74.0(3) . . ?
C51 C52 H52 126.0 . . ?
C53 C52 Zr3 75.1(3) . . ?
C53 C52 C51 108.0 . . ?
C53 C52 H52 126.0 . . ?
Zr3 C53 H53 118.0 . . ?
C52 C53 Zr3 73.1(3) . . ?
C52 C53 H53 126.0 . . ?
C54 C53 Zr3 74.8(3) . . ?
C54 C53 C52 108.0 . . ?
C54 C53 H53 126.0 . . ?
Zr3 C54 H54 118.7 . . ?
C50 C54 Zr3 73.6(3) . . ?
C50 C54 H54 126.0 . . ?
C53 C54 Zr3 73.6(3) . . ?
C53 C54 C50 108.0 . . ?
C53 C54 H54 126.0 . . ?
C55 N1 C58 115.2(11) . . ?
C56 N1 C55 127.8(13) . . ?
C56 N1 C58 117.0(11) . . ?
N1 C55 H55A 109.5 . . ?
N1 C55 H55B 109.5 . . ?
N1 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O21 C56 N1 123.8(15) . . ?
O21 C56 C57 119.7(13) . . ?
N1 C56 C57 116.4(12) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N1 C58 H58A 109.5 . . ?
N1 C58 H58B 109.5 . . ?
N1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

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 O12 C11 O9 36.9(13) . . . . ?
Zr1 O12 C11 C13 -141.3(7) . . . . ?
Zr1 O13 C22 O20 -35.5(14) . . . . ?
Zr1 O13 C22 C19 140.7(7) . . . . ?
Zr1 C5 C6 C7 67.1(3) . . . . ?
Zr1 C5 C9 C8 -67.1(3) . . . . ?
Zr1 C6 C7 C8 66.9(3) . . . . ?
Zr1 C7 C8 C9 66.8(3) . . . . ?
Zr1 C8 C9 C5 66.9(3) . . . . ?
Zr2 O9 C11 O12 -34.2(13) . . . . ?
Zr2 O9 C11 C13 143.9(7) . . . . ?
Zr2 O18 C18 O16 41.9(14) . . . . ?
Zr2 O18 C18 C14 -136.0(7) . . . . ?
Zr2 C30 C31 C32 67.2(3) . . . . ?
Zr2 C30 C34 C33 -66.5(3) . . . . ?
Zr2 C31 C32 C33 67.9(3) . . . . ?
Zr2 C32 C33 C34 67.5(3) . . . . ?
Zr2 C33 C34 C30 66.6(3) . . . . ?
Zr3 O10 C4 O14 -33.2(14) . . . . ?
Zr3 O10 C4 C1 142.6(7) . . . . ?
Zr3 O17 C17 O11 39.9(13) . . . . ?
Zr3 O17 C17 C23 -137.5(7) . . . . ?
Zr3 C50 C51 C52 67.3(3) . . . . ?
Zr3 C50 C54 C53 -66.1(3) . . . . ?
Zr3 C51 C52 C53 68.0(3) . . . . ?
Zr3 C52 C53 C54 67.3(3) . . . . ?
Zr3 C53 C54 C50 66.1(3) . . . . ?
Zr4 O8 C12 O19 36.8(14) . . . . ?
Zr4 O8 C12 C21 -140.8(7) . . . . ?
Zr4 O11 C17 O17 -37.7(13) . . . . ?
Zr4 O11 C17 C23 139.7(7) . . . . ?
Zr4 C40 C41 C42 66.8(3) . . . . ?
Zr4 C40 C44 C43 -67.8(3) . . . . ?
Zr4 C41 C42 C43 65.9(3) . . . . ?
Zr4 C42 C43 C44 66.3(3) . . . . ?
Zr4 C43 C44 C40 67.5(3) . . . . ?
Zr5 O16 C18 O18 -37.6(14) . . . . ?
Zr5 O16 C18 C14 140.2(7) . . . . ?
Zr5 O20 C22 O13 36.8(14) . . . . ?
Zr5 O20 C22 C19 -139.3(7) . . . . ?
Zr5 C35 C36 C37 -66.5(3) . . . . ?
Zr5 C35 C39 C38 67.0(3) . . . . ?
Zr5 C36 C37 C38 -66.9(3) . . . . ?
Zr5 C37 C38 C39 -67.7(4) . . . . ?
Zr5 C38 C39 C35 -67.8(3) . . . . ?
Zr6 O14 C4 O10 34.8(14) . . . . ?
Zr6 O14 C4 C1 -140.9(7) . . . . ?
Zr6 O19 C12 O8 -37.0(14) . . . . ?
Zr6 O19 C12 C21 140.6(7) . . . . ?
Zr6 C45 C46 C47 -67.0(3) . . . . ?
Zr6 C45 C49 C48 67.6(3) . . . . ?
Zr6 C46 C47 C48 -66.4(3) . . . . ?
Zr6 C47 C48 C49 -66.7(3) . . . . ?
Zr6 C48 C49 C45 -67.4(3) . . . . ?
O8 C12 C21 C26 1.3(14) . . . . ?
O8 C12 C21 C29 174.9(9) . . . . ?
O9 C11 C13 C15 -174.2(8) . . . . ?
O9 C11 C13 C16 2.7(13) . . . . ?
O11 C17 C23 C10 -2.6(13) . . . . ?
O11 C17 C23 C24 -175.3(9) . . . . ?
O12 C11 C13 C15 4.1(13) . . . . ?
O12 C11 C13 C16 -179.0(8) . . . . ?
O17 C17 C23 C10 175.0(9) . . . . ?
O17 C17 C23 C24 2.3(13) . . . . ?
O19 C12 C21 C26 -176.5(9) . . . . ?
O19 C12 C21 C29 -2.8(14) . . . . ?
C1 C20 C25 C14 2.1(16) . . . . ?
C2 C14 C18 O16 -171.0(9) . . . . ?
C2 C14 C18 O18 6.9(14) . . . . ?
C2 C14 C25 C20 4.1(15) . . . . ?
C3 C1 C4 O10 -2.0(13) . . . . ?
C3 C1 C4 O14 174.1(9) . . . . ?
C3 C1 C20 C25 -7.4(15) . . . . ?
C3 C2 C14 C18 170.7(9) . . . . ?
C3 C2 C14 C25 -4.9(15) . . . . ?
C4 C1 C3 C2 -170.2(9) . . . . ?
C4 C1 C20 C25 169.5(9) . . . . ?
C5 C6 C7 Zr1 -67.0(3) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C5 C9 Zr1 67.0(3) . . . . ?
C6 C5 C9 C8 0.0 . . . . ?
C6 C7 C8 Zr1 -66.8(3) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 Zr1 -66.9(3) . . . . ?
C7 C8 C9 C5 0.0 . . . . ?
C9 C5 C6 Zr1 -67.1(3) . . . . ?
C9 C5 C6 C7 0.0 . . . . ?
C10 C23 C24 C16 -3.3(14) . . . . ?
C11 C13 C15 C10 170.3(9) . . . . ?
C11 C13 C16 C24 -169.8(8) . . . . ?
C12 C21 C26 C27 170.5(9) . . . . ?
C12 C21 C29 C28 -171.6(9) . . . . ?
C13 C16 C24 C23 -2.1(14) . . . . ?
C14 C2 C3 C1 -0.6(15) . . . . ?
C15 C10 C23 C17 -169.0(9) . . . . ?
C15 C10 C23 C24 3.7(14) . . . . ?
C15 C13 C16 C24 7.0(14) . . . . ?
C16 C13 C15 C10 -6.5(14) . . . . ?
C17 C23 C24 C16 169.4(8) . . . . ?
C18 C14 C25 C20 -171.5(9) . . . . ?
C19 C28 C29 C21 2.0(16) . . . . ?
C20 C1 C3 C2 6.6(15) . . . . ?
C20 C1 C4 O10 -178.8(9) . . . . ?
C20 C1 C4 O14 -2.8(13) . . . . ?
C21 C26 C27 C19 0.1(16) . . . . ?
C22 C19 C27 C26 -170.2(9) . . . . ?
C22 C19 C28 C29 169.2(10) . . . . ?
C23 C10 C15 C13 1.1(15) . . . . ?
C25 C14 C18 O16 4.6(14) . . . . ?
C25 C14 C18 O18 -177.5(9) . . . . ?
C26 C21 C29 C28 2.1(16) . . . . ?
C27 C19 C22 O13 2.4(14) . . . . ?
C27 C19 C22 O20 178.8(9) . . . . ?
C27 C19 C28 C29 -5.2(16) . . . . ?
C28 C19 C22 O13 -171.9(9) . . . . ?
C28 C19 C22 O20 4.5(14) . . . . ?
C28 C19 C27 C26 4.1(16) . . . . ?
C29 C21 C26 C27 -3.2(16) . . . . ?
C30 C31 C32 Zr2 -67.9(3) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C30 C34 Zr2 66.4(3) . . . . ?
C31 C30 C34 C33 0.0 . . . . ?
C31 C32 C33 Zr2 -67.5(3) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 Zr2 -66.6(3) . . . . ?
C32 C33 C34 C30 0.0 . . . . ?
C34 C30 C31 Zr2 -67.2(3) . . . . ?
C34 C30 C31 C32 0.0 . . . . ?
C35 C36 C37 Zr5 66.9(3) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C35 C39 Zr5 -67.0(3) . . . . ?
C36 C35 C39 C38 0.0 . . . . ?
C36 C37 C38 Zr5 67.7(4) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 Zr5 67.8(3) . . . . ?
C37 C38 C39 C35 0.0 . . . . ?
C39 C35 C36 Zr5 66.4(3) . . . . ?
C39 C35 C36 C37 0.0 . . . . ?
C40 C41 C42 Zr4 -65.9(3) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C40 C44 Zr4 67.8(3) . . . . ?
C41 C40 C44 C43 0.0 . . . . ?
C41 C42 C43 Zr4 -66.4(3) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 Zr4 -67.5(3) . . . . ?
C42 C43 C44 C40 0.0 . . . . ?
C44 C40 C41 Zr4 -66.8(3) . . . . ?
C44 C40 C41 C42 0.0 . . . . ?
C45 C46 C47 Zr6 66.4(3) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C45 C49 Zr6 -67.6(3) . . . . ?
C46 C45 C49 C48 0.0 . . . . ?
C46 C47 C48 Zr6 66.7(3) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 Zr6 67.4(3) . . . . ?
C47 C48 C49 C45 0.0 . . . . ?
C49 C45 C46 Zr6 67.0(3) . . . . ?
C49 C45 C46 C47 0.0 . . . . ?
C50 C51 C52 Zr3 -68.0(3) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C50 C54 Zr3 66.1(3) . . . . ?
C51 C50 C54 C53 0.0 . . . . ?
C51 C52 C53 Zr3 -67.3(3) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 Zr3 -66.1(3) . . . . ?
C52 C53 C54 C50 0.0 . . . . ?
C54 C50 C51 Zr3 -67.3(3) . . . . ?
C54 C50 C51 C52 0.0 . . . . ?
C55 N1 C56 O21 -178.0(11) . . . . ?
C55 N1 C56 C57 5.1(18) . . . . ?
C58 N1 C56 O21 -0.8(18) . . . . ?
C58 N1 C56 C57 -177.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_Zr-MC-1             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: Below Theta(min) reflections too strong to be used,
removed by APEX3.0
;
####################################################################### 
# 
# 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_Zr-MC-3
_database_code_depnum_ccdc_archive 'CCDC 2024533'
loop_
_audit_author_name
_audit_author_address
'Xinlong Wang'
;Northeast Normal University
China
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_audit_creation_date             2020-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H60 N6 O20 Zr6, 2(Cl), 2(C3 H7 N O)'
_chemical_formula_sum            'C78 H74 Cl2 N8 O22 Zr6'
_chemical_formula_weight         2093.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   39.583(5)
_cell_length_b                   11.3619(16)
_cell_length_c                   19.236(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.681(8)
_cell_angle_gamma                90
_cell_volume                     8648(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      57.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    6.911
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1202
_diffrn_reflns_av_unetI/netI     0.1165
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60829
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.159
_diffrn_reflns_theta_max         67.159
_diffrn_reflns_theta_min         3.351
_diffrn_ambient_temperature      173.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.60\ % \ w and 0.6\ % \ f scans'
_diffrn_radiation_collimation    '0.5 mm double- pinhole'
_diffrn_radiation_detector       'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'equatorially mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8394
_reflns_number_total             14959
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         14959
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.0879
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0802P)²+42.1006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2102
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-C77 = N6-C74 = N6-C30 = N8-C78 = N8-C76 = N8-C75
 1.5 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C40, C63, C65, C67, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45, C52, C64, C69, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C18, C26, C33, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C39, C41, C51, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C25, C35, C46, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42, C43, C60, C68, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, C30, N6, C74, C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C76, O18, C75, N8, C78
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 O6(H6), O3(H3), O10(H10), O11(H11), O15(H15), O16(H16), C6(H6A), C7(H7),
 C8(H8), C11(H11A), C16(H16A), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73),
  C75(H75)
4.b Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.43758(2) 0.40065(9) 0.08557(5) 0.0467(3) Uani 1 1 d . . . . .
Zr2 Zr 0.06406(2) 0.05232(9) 0.40200(5) 0.0480(3) Uani 1 1 d . . . . .
Zr3 Zr 0.09149(2) 0.21592(9) 0.53604(5) 0.0493(3) Uani 1 1 d . . . . .
Zr4 Zr 0.11656(2) -0.06494(9) 0.52197(5) 0.0500(3) Uani 1 1 d . . . . .
Zr5 Zr 0.38254(2) 0.51119(10) -0.03154(5) 0.0504(3) Uani 1 1 d . . . . .
Zr6 Zr 0.41355(2) 0.68387(9) 0.09541(5) 0.0499(3) Uani 1 1 d . . . . .
Cl00 Cl 0.02068(8) 0.7134(3) 0.5052(2) 0.0774(11) Uani 1 1 d . . . . .
Cl1 Cl 0.47218(8) 0.1420(3) 0.35391(18) 0.0753(10) Uani 1 1 d . . . . .
O1 O 0.39686(15) 0.5138(6) 0.0728(3) 0.0414(18) Uani 1 1 d . . . . .
O2 O 0.10588(16) 0.0871(6) 0.4651(3) 0.0450(19) Uani 1 1 d . . . . .
O6 O 0.45697(16) 0.5746(6) 0.0944(4) 0.0475(19) Uani 1 1 d . . . . .
H6 H 0.479512 0.597719 0.097219 0.057 Uiso 1 1 calc R U . . .
O4 O 0.08431(19) 0.2145(7) 0.3547(4) 0.055(2) Uani 1 1 d . . . . .
O5 O 0.16390(17) 0.0364(8) 0.5374(4) 0.059(2) Uani 1 1 d . . . . .
O3 O 0.04704(17) 0.1654(7) 0.4825(4) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.024962 0.187236 0.491571 0.065 Uiso 1 1 calc R U . . .
O7 O 0.41983(18) 0.4240(7) 0.1928(4) 0.055(2) Uani 1 1 d . . . . .
O8 O 0.13901(19) -0.1111(7) 0.4218(5) 0.061(2) Uani 1 1 d . . . . .
O9 O 0.1468(2) 0.2231(8) 0.5467(4) 0.063(2) Uani 1 1 d . . . . .
O10 O 0.42890(16) 0.4177(6) -0.0229(4) 0.048(2) Uani 1 1 d . . . . .
H10 H 0.442272 0.390662 -0.058482 0.058 Uiso 1 1 calc R U . . .
O11 O 0.06937(17) -0.0924(6) 0.4703(4) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.054343 -0.154198 0.476284 0.066 Uiso 1 1 calc R U . . .
O12 O 0.40598(18) 0.6150(7) 0.1994(4) 0.056(2) Uani 1 1 d . . . . .
O13 O 0.10124(19) 0.3264(7) 0.4454(4) 0.058(2) Uani 1 1 d . . . . .
O14 O 0.10385(19) -0.0345(7) 0.3418(4) 0.057(2) Uani 1 1 d . . . . .
O15 O 0.09438(17) 0.0548(7) 0.5914(4) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.087430 0.040003 0.636311 0.063 Uiso 1 1 calc R U . . .
O16 O 0.40630(17) 0.6739(7) -0.0139(4) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.412316 0.729417 -0.046783 0.065 Uiso 1 1 calc R U . . .
O17 O 0.0768(3) 0.5058(10) 0.2190(5) 0.096(3) Uani 1 1 d . . . . .
N1 N 0.2375(3) 0.0346(11) 0.1772(6) 0.076(3) Uani 1 1 d . . . . .
C1 C 0.3357(3) 0.6481(10) 0.0706(7) 0.050(3) Uani 1 1 d . . . . .
C2 C 0.1674(3) 0.1448(13) 0.5275(6) 0.057(3) Uani 1 1 d . . . . .
C3 C 0.4018(3) 0.5061(13) 0.2125(6) 0.052(3) Uani 1 1 d . . . . .
C4 C 0.1026(3) 0.2927(11) 0.3837(7) 0.048(3) Uani 1 1 d . . . . .
N2 N 0.2800(3) 0.2848(11) 0.3717(6) 0.076(3) Uani 1 1 d . . . . .
C5 C 0.1294(3) 0.3459(12) 0.3398(6) 0.056(3) Uani 1 1 d . . . . .
C6 C 0.4733(3) 0.2573(12) 0.1553(8) 0.070(3) Uani 1 1 d . . . . .
H6A H 0.465563 0.238881 0.199106 0.084 Uiso 1 1 calc R U . . .
N3 N 0.2653(3) 0.0347(11) 0.2011(6) 0.071(3) Uani 1 1 d . . . . .
N4 N 0.2836(3) 0.3910(11) 0.3586(6) 0.083(4) Uani 1 1 d . . . . .
C7 C 0.1542(3) -0.0369(12) 0.2432(7) 0.067(4) Uani 1 1 d . . . . .
H7 H 0.132037 -0.035655 0.225937 0.080 Uiso 1 1 calc R U . . .
N5 N 0.2203(3) 0.5654(12) 0.2313(6) 0.082(4) Uani 1 1 d . . . . .
C8 C 0.2009(3) 0.3007(11) 0.4724(6) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.185076 0.354566 0.487786 0.070 Uiso 1 1 calc R U . . .
N6 N 0.0494(3) 0.5209(10) 0.3219(5) 0.087(3) Uani 1 1 d D . . . .
C9 C 0.3396(3) 0.2091(11) 0.0885(6) 0.055(3) Uani 1 1 d . . . . .
C10 C 0.1978(3) 0.1849(11) 0.4898(6) 0.052(3) Uani 1 1 d . . . . .
C11 C 0.3473(3) 0.1301(12) 0.1394(7) 0.065(4) Uani 1 1 d . . . . .
H11A H 0.369895 0.114719 0.150653 0.078 Uiso 1 1 calc R U . . .
C12 C 0.1324(3) -0.0730(11) 0.3618(7) 0.051(3) Uani 1 1 d . . . . .
C13 C 0.3038(3) 0.6353(11) 0.1087(6) 0.055(3) Uani 1 1 d . . . . .
C14 C 0.3703(3) 0.4758(11) 0.2508(6) 0.060(3) Uani 1 1 d . . . . .
C15 C 0.1604(3) -0.0639(10) 0.3118(7) 0.052(3) Uani 1 1 d . . . . .
C16 C 0.1435(3) 0.4543(13) 0.3557(7) 0.073(4) Uani 1 1 d . . . . .
H16A H 0.135676 0.496581 0.393421 0.088 Uiso 1 1 calc R U . . .
C17 C 0.0023(3) 0.0027(16) 0.3858(8) 0.087(4) Uani 1 1 d . . . . .
H17 H -0.010307 -0.005684 0.425578 0.104 Uiso 1 1 calc R U . . .
C18 C 0.4987(3) 0.3495(13) 0.0692(8) 0.074(4) Uani 1 1 d . . . . .
H18 H 0.511233 0.403709 0.044576 0.089 Uiso 1 1 calc R U . . .
C19 C 0.2674(3) 0.6835(13) 0.2033(8) 0.083(5) Uani 1 1 d . . . . .
H19 H 0.261768 0.732850 0.239798 0.099 Uiso 1 1 calc R U . . .
C20 C 0.1690(3) 0.5010(12) 0.3162(8) 0.075(4) Uani 1 1 d . . . . .
H20 H 0.178417 0.573976 0.326816 0.091 Uiso 1 1 calc R U . . .
N7 N 0.2072(3) 0.4720(12) 0.2178(6) 0.086(4) Uani 1 1 d . . . . .
C21 C 0.0791(4) 0.2832(12) 0.6581(7) 0.077(4) Uani 1 1 d . . . . .
H21 H 0.081368 0.228845 0.694116 0.092 Uiso 1 1 calc R U . . .
C22 C 0.2474(3) 0.5903(12) 0.1855(7) 0.068(4) Uani 1 1 d . . . . .
C23 C 0.2965(3) 0.7037(12) 0.1656(7) 0.068(4) Uani 1 1 d . . . . .
H23 H 0.311120 0.764070 0.179086 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3058(3) 0.2268(11) 0.0685(7) 0.064(4) Uani 1 1 d . . . . .
H24 H 0.299966 0.277094 0.031967 0.076 Uiso 1 1 calc R U . . .
C25 C 0.0509(4) 0.3053(14) 0.6185(8) 0.083(4) Uani 1 1 d . . . . .
H25 H 0.030223 0.267156 0.622197 0.099 Uiso 1 1 calc R U . . .
C26 C 0.4651(3) 0.1971(12) 0.0954(9) 0.079(4) Uani 1 1 d . . . . .
H26 H 0.451749 0.130038 0.091446 0.095 Uiso 1 1 calc R U . . .
C27 C 0.2481(3) 0.1449(13) 0.4314(7) 0.077(4) Uani 1 1 d . . . . .
H27 H 0.264293 0.091686 0.416848 0.092 Uiso 1 1 calc R U . . .
C28 C 0.3671(3) 0.2809(12) 0.0570(7) 0.056(3) Uani 1 1 d . . . . .
C29 C 0.2270(3) 0.3393(12) 0.4324(7) 0.068(4) Uani 1 1 d . . . . .
H29 H 0.228081 0.417631 0.418550 0.081 Uiso 1 1 calc R U . . .
C30 C 0.0564(4) 0.4669(15) 0.2555(6) 0.093(4) Uani 1 1 d D . . . .
H30 H 0.044431 0.400080 0.241685 0.112 Uiso 1 1 calc R U . . .
C31 C 0.2810(3) 0.1678(13) 0.1043(7) 0.074(4) Uani 1 1 d . . . . .
H31 H 0.258335 0.179833 0.092136 0.089 Uiso 1 1 calc R U . . .
C32 C 0.2511(3) 0.2612(12) 0.4133(7) 0.066(4) Uani 1 1 d . . . . .
C33 C 0.4809(4) 0.2563(13) 0.0415(8) 0.081(4) Uani 1 1 d . . . . .
H33 H 0.479471 0.235908 -0.005359 0.097 Uiso 1 1 calc R U . . .
C34 C 0.2217(3) 0.1043(12) 0.4709(7) 0.073(4) Uani 1 1 d . . . . .
H34 H 0.220280 0.025695 0.483940 0.087 Uiso 1 1 calc R U . . .
C35 C 0.1036(4) 0.3564(14) 0.6347(8) 0.085(4) Uani 1 1 d . . . . .
H35 H 0.125658 0.359147 0.652420 0.102 Uiso 1 1 calc R U . . .
C36 C 0.1799(3) 0.4368(14) 0.2612(7) 0.073(4) Uani 1 1 d . . . . .
C37 C 0.2895(3) 0.0915(12) 0.1578(7) 0.062(4) Uani 1 1 d . . . . .
C38 C 0.2122(3) -0.0112(12) 0.2237(7) 0.065(4) Uani 1 1 d . . . . .
C39 C 0.0187(4) -0.0827(15) 0.3537(9) 0.096(5) Uani 1 1 d . . . . .
H39 H 0.019659 -0.161122 0.367527 0.115 Uiso 1 1 calc R U . . .
C40 C 0.3959(4) 0.5308(17) -0.1573(7) 0.093(5) Uani 1 1 d . . . . .
H40 H 0.418057 0.549475 -0.167450 0.112 Uiso 1 1 calc R U . . .
O18 O 0.4105(4) 0.6443(12) 0.4033(7) 0.148(5) Uani 1 1 d . . . . .
C41 C 0.0072(4) 0.1074(15) 0.3491(8) 0.087(4) Uani 1 1 d . . . . .
H41 H -0.001494 0.180798 0.360414 0.104 Uiso 1 1 calc R U . . .
C42 C 0.1426(4) -0.2687(14) 0.5396(9) 0.091(4) Uani 1 1 d . . . . .
H42 H 0.154621 -0.301392 0.503561 0.109 Uiso 1 1 calc R U . . .
C43 C 0.1299(4) -0.1715(15) 0.6360(8) 0.096(5) Uani 1 1 d . . . . .
H43 H 0.132009 -0.127391 0.676560 0.115 Uiso 1 1 calc R U . . .
C44 C 0.2194(3) -0.0480(13) 0.2898(8) 0.078(4) Uani 1 1 d . . . . .
H44 H 0.241678 -0.054455 0.305911 0.094 Uiso 1 1 calc R U . . .
C45 C 0.4082(4) 0.8835(12) 0.1506(9) 0.082(4) Uani 1 1 d . . . . .
H45 H 0.389195 0.897398 0.176598 0.098 Uiso 1 1 calc R U . . .
C46 C 0.0917(4) 0.4222(13) 0.5838(8) 0.088(4) Uani 1 1 d . . . . .
H46 H 0.104025 0.478158 0.560089 0.105 Uiso 1 1 calc R U . . .
C47 C 0.1409(4) 0.2855(14) 0.2860(7) 0.091(5) Uani 1 1 d . . . . .
H47 H 0.131150 0.213234 0.274753 0.109 Uiso 1 1 calc R U . . .
C48 C 0.1928(3) -0.0761(12) 0.3332(7) 0.071(4) Uani 1 1 d . . . . .
H48 H 0.197620 -0.103733 0.377887 0.085 Uiso 1 1 calc R U . . .
C49 C 0.3230(3) 0.0731(12) 0.1744(7) 0.064(4) Uani 1 1 d . . . . .
H49 H 0.329048 0.020967 0.209844 0.076 Uiso 1 1 calc R U . . .
C50 C 0.1798(3) -0.0117(13) 0.1994(7) 0.076(4) Uani 1 1 d . . . . .
H50 H 0.174915 0.005086 0.152873 0.091 Uiso 1 1 calc R U . . .
C51 C 0.0266(4) 0.0834(17) 0.2948(9) 0.095(5) Uani 1 1 d . . . . .
H51 H 0.033683 0.137633 0.262054 0.114 Uiso 1 1 calc R U . . .
C52 C 0.4431(4) 0.8728(12) 0.0631(9) 0.090(4) Uani 1 1 d . . . . .
H52 H 0.452139 0.879011 0.019191 0.108 Uiso 1 1 calc R U . . .
C53 C 0.4946(3) 0.3483(12) 0.1413(7) 0.070(3) Uani 1 1 d . . . . .
H53 H 0.504489 0.399776 0.173460 0.084 Uiso 1 1 calc R U . . .
C54 C 0.3506(3) 0.5579(13) 0.2802(7) 0.077(4) Uani 1 1 d . . . . .
H54 H 0.356677 0.636690 0.276674 0.093 Uiso 1 1 calc R U . . .
C55 C 0.3129(3) 0.4166(13) 0.3196(7) 0.071(4) Uani 1 1 d . . . . .
C56 C 0.3301(3) 0.3312(13) 0.2849(8) 0.087(5) Uani 1 1 d . . . . .
H56 H 0.322043 0.254377 0.283080 0.104 Uiso 1 1 calc R U . . .
C57 C 0.2820(3) 0.5483(13) 0.0882(8) 0.088(5) Uani 1 1 d . . . . .
H57 H 0.285707 0.505163 0.048098 0.106 Uiso 1 1 calc R U . . .
N8 N 0.4486(4) 0.5167(14) 0.3556(8) 0.130(5) Uani 1 1 d D . . . .
C58 C 0.0580(4) 0.3958(14) 0.5708(8) 0.090(4) Uani 1 1 d . . . . .
H58 H 0.043342 0.430040 0.537997 0.108 Uiso 1 1 calc R U . . .
C59 C 0.0345(4) -0.0354(19) 0.2958(9) 0.105(5) Uani 1 1 d . . . . .
H59 H 0.047549 -0.075673 0.264202 0.126 Uiso 1 1 calc R U . . .
C60 C 0.1087(4) -0.2790(12) 0.5494(10) 0.093(4) Uani 1 1 d . . . . .
H60 H 0.093600 -0.320299 0.520633 0.111 Uiso 1 1 calc R U . . .
C61 C 0.3222(3) 0.5297(13) 0.3150(8) 0.091(5) Uani 1 1 d . . . . .
H61 H 0.309394 0.588367 0.335288 0.109 Uiso 1 1 calc R U . . .
C62 C 0.3599(4) 0.3614(13) 0.2524(7) 0.086(5) Uani 1 1 d . . . . .
H62 H 0.372748 0.303223 0.231680 0.103 Uiso 1 1 calc R U . . .
C63 C 0.3494(4) 0.4318(17) -0.1342(7) 0.090(4) Uani 1 1 d . . . . .
H63 H 0.334534 0.370633 -0.125176 0.108 Uiso 1 1 calc R U . . .
C64 C 0.4596(4) 0.8307(13) 0.1213(10) 0.096(5) Uani 1 1 d . . . . .
H64 H 0.481502 0.801471 0.123481 0.116 Uiso 1 1 calc R U . . .
C65 C 0.3701(4) 0.6128(16) -0.1466(7) 0.095(4) Uani 1 1 d . . . . .
H65 H 0.371815 0.694460 -0.147825 0.114 Uiso 1 1 calc R U . . .
C66 C 0.1670(4) 0.3277(16) 0.2465(8) 0.104(6) Uani 1 1 d . . . . .
H66 H 0.175511 0.282684 0.210658 0.125 Uiso 1 1 calc R U . . .
C67 C 0.3418(4) 0.5468(18) -0.1338(7) 0.096(5) Uani 1 1 d . . . . .
H67 H 0.320502 0.577582 -0.125971 0.115 Uiso 1 1 calc R U . . .
C68 C 0.1557(4) -0.2003(14) 0.5936(9) 0.092(5) Uani 1 1 d . . . . .
H68 H 0.178211 -0.177963 0.599843 0.110 Uiso 1 1 calc R U . . .
C69 C 0.4380(4) 0.8390(13) 0.1762(9) 0.093(4) Uani 1 1 d . . . . .
H69 H 0.442907 0.818043 0.222153 0.111 Uiso 1 1 calc R U . . .
C70 C 0.2541(4) 0.5252(15) 0.1285(8) 0.100(6) Uani 1 1 d . . . . .
H70 H 0.239657 0.463573 0.115906 0.119 Uiso 1 1 calc R U . . .
C71 C 0.4105(4) 0.9048(12) 0.0804(9) 0.090(4) Uani 1 1 d . . . . .
H71 H 0.393635 0.934628 0.050578 0.107 Uiso 1 1 calc R U . . .
C72 C 0.1003(4) -0.2180(13) 0.6091(9) 0.092(5) Uani 1 1 d . . . . .
H72 H 0.078863 -0.210246 0.627226 0.111 Uiso 1 1 calc R U . . .
C73 C 0.3836(4) 0.4193(16) -0.1505(7) 0.093(4) Uani 1 1 d . . . . .
H73 H 0.395381 0.349248 -0.155702 0.111 Uiso 1 1 calc R U . . .
C74 C 0.0242(4) 0.4630(15) 0.3658(8) 0.121(6) Uani 1 1 d D . . . .
H74A H 0.014597 0.396673 0.341412 0.182 Uiso 1 1 calc R U . . .
H74B H 0.006604 0.517974 0.376117 0.182 Uiso 1 1 calc R U . . .
H74C H 0.034979 0.436757 0.408395 0.182 Uiso 1 1 calc R U . . .
C75 C 0.4342(6) 0.6346(16) 0.3651(9) 0.131(6) Uani 1 1 d D . . . .
H75 H 0.442947 0.699695 0.342503 0.157 Uiso 1 1 calc R U . . .
C76 C 0.4762(5) 0.504(2) 0.3056(10) 0.164(8) Uani 1 1 d D . . . .
H76A H 0.476740 0.571945 0.276105 0.246 Uiso 1 1 calc R U . . .
H76B H 0.472281 0.434881 0.277669 0.246 Uiso 1 1 calc R U . . .
H76C H 0.497424 0.496381 0.330641 0.246 Uiso 1 1 calc R U . . .
C77 C 0.0681(5) 0.6303(16) 0.3399(11) 0.172(10) Uani 1 1 d D . . . .
H77A H 0.083915 0.614927 0.377467 0.258 Uiso 1 1 calc R U . . .
H77B H 0.052371 0.689731 0.353656 0.258 Uiso 1 1 calc R U . . .
H77C H 0.079952 0.657138 0.300069 0.258 Uiso 1 1 calc R U . . .
C78 C 0.4304(6) 0.4167(17) 0.3875(12) 0.181(9) Uani 1 1 d D . . . .
H78A H 0.442680 0.390743 0.428472 0.272 Uiso 1 1 calc R U . . .
H78B H 0.428560 0.353000 0.354811 0.272 Uiso 1 1 calc R U . . .
H78C H 0.408206 0.441774 0.399838 0.272 Uiso 1 1 calc R U . . .
O19 O 0.35875(18) 0.3469(8) 0.0055(4) 0.058(2) Uani 1 1 d . . . . .
O20 O 0.39615(19) 0.2719(7) 0.0810(4) 0.056(2) Uani 1 1 d . . . . .
O21 O 0.33841(17) 0.5932(7) 0.0137(4) 0.057(2) Uani 1 1 d . . . . .
O22 O 0.35853(18) 0.7109(7) 0.0990(4) 0.056(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Zr5 3.3334(15) . ?
Zr1 Zr6 3.3624(15) . ?
Zr1 O1 2.071(7) . ?
Zr1 O6 2.125(7) . ?
Zr1 O7 2.214(7) . ?
Zr1 O10 2.113(7) . ?
Zr1 C6 2.518(13) . ?
Zr1 C18 2.516(12) . ?
Zr1 C26 2.562(13) . ?
Zr1 C33 2.536(12) . ?
Zr1 C53 2.540(12) . ?
Zr1 O20 2.197(8) . ?
Zr2 Zr3 3.3344(16) . ?
Zr2 Zr4 3.3372(15) . ?
Zr2 O2 2.062(7) . ?
Zr2 O4 2.216(7) . ?
Zr2 O3 2.136(7) . ?
Zr2 O11 2.111(7) . ?
Zr2 O14 2.213(7) . ?
Zr2 C17 2.521(13) . ?
Zr2 C39 2.517(15) . ?
Zr2 C41 2.522(14) . ?
Zr2 C51 2.528(16) . ?
Zr2 C59 2.530(17) . ?
Zr3 Zr4 3.3551(15) . ?
Zr3 O2 2.091(7) . ?
Zr3 O3 2.093(8) . ?
Zr3 O9 2.195(8) . ?
Zr3 O13 2.192(7) . ?
Zr3 O15 2.119(7) . ?
Zr3 C21 2.531(13) . ?
Zr3 C25 2.506(12) . ?
Zr3 C35 2.514(14) . ?
Zr3 C46 2.517(14) . ?
Zr3 C58 2.537(14) . ?
Zr4 O2 2.082(7) . ?
Zr4 O5 2.212(8) . ?
Zr4 O8 2.208(8) . ?
Zr4 O11 2.113(8) . ?
Zr4 O15 2.115(7) . ?
Zr4 C42 2.553(14) . ?
Zr4 C43 2.546(15) . ?
Zr4 C60 2.510(13) . ?
Zr4 C68 2.558(14) . ?
Zr4 C72 2.513(14) . ?
Zr5 Zr6 3.3383(16) . ?
Zr5 O1 2.069(7) . ?
Zr5 O10 2.123(7) . ?
Zr5 O16 2.097(8) . ?
Zr5 C40 2.500(13) . ?
Zr5 C63 2.506(15) . ?
Zr5 C65 2.531(14) . ?
Zr5 C67 2.538(15) . ?
Zr5 C73 2.517(14) . ?
Zr5 O19 2.217(8) . ?
Zr5 O21 2.183(7) . ?
Zr6 O1 2.084(7) . ?
Zr6 O6 2.121(7) . ?
Zr6 O12 2.176(8) . ?
Zr6 O16 2.116(7) . ?
Zr6 C45 2.516(14) . ?
Zr6 C52 2.530(13) . ?
Zr6 C64 2.508(14) . ?
Zr6 C69 2.524(15) . ?
Zr6 C71 2.530(14) . ?
Zr6 O22 2.203(7) . ?
O6 H6 0.9300 . ?
O4 C4 1.266(13) . ?
O5 C2 1.255(14) . ?
O3 H3 0.9300 . ?
O7 C3 1.242(13) . ?
O8 C12 1.253(14) . ?
O9 C2 1.269(14) . ?
O10 H10 0.9300 . ?
O11 H11 0.9300 . ?
O12 C3 1.275(14) . ?
O13 C4 1.250(13) . ?
O14 C12 1.263(13) . ?
O15 H15 0.9300 . ?
O16 H16 0.9300 . ?
O17 C30 1.172(15) . ?
N1 N3 1.181(13) . ?
N1 C38 1.457(14) . ?
C1 C13 1.485(15) . ?
C1 O21 1.266(13) . ?
C1 O22 1.263(13) . ?
C2 C10 1.494(14) . ?
C3 C14 1.504(14) . ?
C4 C5 1.502(15) . ?
N2 N4 1.241(14) . ?
N2 C32 1.440(14) . ?
C5 C16 1.382(17) . ?
C5 C47 1.332(17) . ?
C6 H6A 0.9300 . ?
C6 C26 1.371(18) . ?
C6 C53 1.364(17) . ?
N3 C37 1.441(14) . ?
N4 C55 1.429(14) . ?
C7 H7 0.9300 . ?
C7 C15 1.370(16) . ?
C7 C50 1.365(15) . ?
N5 N7 1.206(14) . ?
N5 C22 1.435(14) . ?
C8 H8 0.9300 . ?
C8 C10 1.364(15) . ?
C8 C29 1.377(14) . ?
N6 C30 1.450(9) . ?
N6 C74 1.482(9) . ?
N6 C77 1.480(9) . ?
C9 C11 1.357(16) . ?
C9 C24 1.397(15) . ?
C9 C28 1.502(15) . ?
C10 C34 1.374(15) . ?
C11 H11A 0.9300 . ?
C11 C49 1.356(15) . ?
C12 C15 1.492(14) . ?
C13 C23 1.381(16) . ?
C13 C57 1.362(16) . ?
C14 C54 1.351(16) . ?
C14 C62 1.364(17) . ?
C15 C48 1.341(16) . ?
C16 H16A 0.9300 . ?
C16 C20 1.388(15) . ?
C17 H17 0.9300 . ?
C17 C39 1.33(2) . ?
C17 C41 1.40(2) . ?
C18 H18 0.9300 . ?
C18 C33 1.372(19) . ?
C18 C53 1.400(18) . ?
C19 H19 0.9300 . ?
C19 C22 1.359(17) . ?
C19 C23 1.399(16) . ?
C20 H20 0.9300 . ?
C20 C36 1.364(18) . ?
N7 C36 1.443(14) . ?
C21 H21 0.9300 . ?
C21 C25 1.358(19) . ?
C21 C35 1.362(18) . ?
C22 C70 1.356(18) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C31 1.388(15) . ?
C25 H25 0.9300 . ?
C25 C58 1.41(2) . ?
C26 H26 0.9300 . ?
C26 C33 1.398(19) . ?
C27 H27 0.9300 . ?
C27 C32 1.372(17) . ?
C27 C34 1.388(15) . ?
C28 O19 1.279(14) . ?
C28 O20 1.230(14) . ?
C29 H29 0.9300 . ?
C29 C32 1.362(16) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C37 1.380(17) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C46 1.31(2) . ?
C36 C66 1.367(19) . ?
C37 C49 1.369(16) . ?
C38 C44 1.360(17) . ?
C38 C50 1.352(17) . ?
C39 H39 0.9300 . ?
C39 C59 1.40(2) . ?
C40 H40 0.9300 . ?
C40 C65 1.40(2) . ?
C40 C73 1.36(2) . ?
O18 C75 1.22(2) . ?
C41 H41 0.9300 . ?
C41 C51 1.34(2) . ?
C42 H42 0.9300 . ?
C42 C60 1.37(2) . ?
C42 C68 1.38(2) . ?
C43 H43 0.9300 . ?
C43 C68 1.37(2) . ?
C43 C72 1.37(2) . ?
C44 H44 0.9300 . ?
C44 C48 1.401(15) . ?
C45 H45 0.9300 . ?
C45 C69 1.36(2) . ?
C45 C71 1.38(2) . ?
C46 H46 0.9300 . ?
C46 C58 1.38(2) . ?
C47 H47 0.9300 . ?
C47 C66 1.385(17) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C59 1.39(2) . ?
C52 H52 0.9300 . ?
C52 C64 1.37(2) . ?
C52 C71 1.390(19) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C54 C61 1.364(16) . ?
C55 C56 1.371(17) . ?
C55 C61 1.341(18) . ?
C56 H56 0.9300 . ?
C56 C62 1.394(16) . ?
C57 H57 0.9300 . ?
C57 C70 1.394(16) . ?
N8 C75 1.470(10) . ?
N8 C76 1.483(9) . ?
N8 C78 1.488(10) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C60 C72 1.39(2) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C63 C67 1.34(2) . ?
C63 C73 1.404(19) . ?
C64 H64 0.9300 . ?
C64 C69 1.38(2) . ?
C65 H65 0.9300 . ?
C65 C67 1.38(2) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75 0.9300 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?

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
Zr5 Zr1 Zr6 59.81(3) . . ?
O1 Zr1 Zr5 36.36(19) . . ?
O1 Zr1 Zr6 36.10(19) . . ?
O1 Zr1 O6 73.1(3) . . ?
O1 Zr1 O7 76.7(3) . . ?
O1 Zr1 O10 73.9(3) . . ?
O1 Zr1 C6 152.6(3) . . ?
O1 Zr1 C18 151.2(4) . . ?
O1 Zr1 C26 153.8(4) . . ?
O1 Zr1 C33 153.2(4) . . ?
O1 Zr1 C53 151.0(4) . . ?
O1 Zr1 O20 80.3(3) . . ?
O6 Zr1 Zr5 86.0(2) . . ?
O6 Zr1 Zr6 37.59(17) . . ?
O6 Zr1 O7 86.4(3) . . ?
O6 Zr1 C6 111.3(4) . . ?
O6 Zr1 C18 83.0(4) . . ?
O6 Zr1 C26 133.0(4) . . ?
O6 Zr1 C33 112.5(4) . . ?
O6 Zr1 C53 82.5(4) . . ?
O6 Zr1 O20 152.8(3) . . ?
O7 Zr1 Zr5 111.4(2) . . ?
O7 Zr1 Zr6 74.6(2) . . ?
O7 Zr1 C6 76.7(4) . . ?
O7 Zr1 C18 118.5(4) . . ?
O7 Zr1 C26 100.7(4) . . ?
O7 Zr1 C33 128.7(4) . . ?
O7 Zr1 C53 86.4(4) . . ?
O10 Zr1 Zr5 38.20(18) . . ?
O10 Zr1 Zr6 86.0(2) . . ?
O10 Zr1 O6 92.4(3) . . ?
O10 Zr1 O7 149.5(3) . . ?
O10 Zr1 C6 131.1(4) . . ?
O10 Zr1 C18 91.5(4) . . ?
O10 Zr1 C26 102.3(4) . . ?
O10 Zr1 C33 79.7(4) . . ?
O10 Zr1 C53 123.7(4) . . ?
O10 Zr1 O20 85.5(3) . . ?
C6 Zr1 Zr5 161.7(4) . . ?
C6 Zr1 Zr6 138.1(3) . . ?
C6 Zr1 C26 31.3(4) . . ?
C6 Zr1 C33 52.1(5) . . ?
C6 Zr1 C53 31.3(4) . . ?
C18 Zr1 Zr5 127.9(3) . . ?
C18 Zr1 Zr6 120.2(3) . . ?
C18 Zr1 C6 52.4(4) . . ?
C18 Zr1 C26 52.5(4) . . ?
C18 Zr1 C33 31.5(4) . . ?
C18 Zr1 C53 32.1(4) . . ?
C26 Zr1 Zr5 131.2(4) . . ?
C26 Zr1 Zr6 168.6(3) . . ?
C33 Zr1 Zr5 116.9(4) . . ?
C33 Zr1 Zr6 146.4(4) . . ?
C33 Zr1 C26 31.8(4) . . ?
C33 Zr1 C53 52.3(5) . . ?
C53 Zr1 Zr5 158.2(3) . . ?
C53 Zr1 Zr6 116.7(3) . . ?
C53 Zr1 C26 52.1(4) . . ?
O20 Zr1 Zr5 75.6(2) . . ?
O20 Zr1 Zr6 115.3(2) . . ?
O20 Zr1 O7 82.0(3) . . ?
O20 Zr1 C6 89.9(4) . . ?
O20 Zr1 C18 124.1(4) . . ?
O20 Zr1 C26 73.6(4) . . ?
O20 Zr1 C33 93.8(4) . . ?
O20 Zr1 C53 120.9(4) . . ?
Zr3 Zr2 Zr4 60.38(3) . . ?
O2 Zr2 Zr3 36.89(18) . . ?
O2 Zr2 Zr4 36.55(19) . . ?
O2 Zr2 O4 77.8(3) . . ?
O2 Zr2 O3 73.9(3) . . ?
O2 Zr2 O11 73.7(3) . . ?
O2 Zr2 O14 79.8(3) . . ?
O2 Zr2 C17 151.0(4) . . ?
O2 Zr2 C39 152.3(4) . . ?
O2 Zr2 C41 151.8(4) . . ?
O2 Zr2 C51 153.4(4) . . ?
O2 Zr2 C59 153.6(4) . . ?
O4 Zr2 Zr3 75.0(2) . . ?
O4 Zr2 Zr4 113.0(2) . . ?
O4 Zr2 C17 119.8(4) . . ?
O4 Zr2 C39 128.1(5) . . ?
O4 Zr2 C41 87.6(4) . . ?
O4 Zr2 C51 76.0(4) . . ?
O4 Zr2 C59 99.2(5) . . ?
O3 Zr2 Zr3 37.5(2) . . ?
O3 Zr2 Zr4 86.7(2) . . ?
O3 Zr2 O4 85.6(3) . . ?
O3 Zr2 O14 153.1(3) . . ?
O3 Zr2 C17 84.2(4) . . ?
O3 Zr2 C39 113.4(4) . . ?
O3 Zr2 C41 81.1(4) . . ?
O3 Zr2 C51 108.5(5) . . ?
O3 Zr2 C59 132.4(4) . . ?
O11 Zr2 Zr3 85.9(2) . . ?
O11 Zr2 Zr4 37.8(2) . . ?
O11 Zr2 O4 150.8(3) . . ?
O11 Zr2 O3 92.6(3) . . ?
O11 Zr2 O14 85.4(3) . . ?
O11 Zr2 C17 88.9(4) . . ?
O11 Zr2 C39 79.2(4) . . ?
O11 Zr2 C41 121.0(4) . . ?
O11 Zr2 C51 131.4(4) . . ?
O11 Zr2 C59 103.4(5) . . ?
O14 Zr2 Zr3 115.6(2) . . ?
O14 Zr2 Zr4 75.3(2) . . ?
O14 Zr2 O4 83.4(3) . . ?
O14 Zr2 C17 122.6(4) . . ?
O14 Zr2 C39 92.6(5) . . ?
O14 Zr2 C41 122.7(4) . . ?
O14 Zr2 C51 92.6(5) . . ?
O14 Zr2 C59 73.8(4) . . ?
C17 Zr2 Zr3 120.9(4) . . ?
C17 Zr2 Zr4 125.4(4) . . ?
C17 Zr2 C41 32.2(5) . . ?
C17 Zr2 C51 52.2(5) . . ?
C17 Zr2 C59 52.2(5) . . ?
C39 Zr2 Zr3 146.9(4) . . ?
C39 Zr2 Zr4 115.7(4) . . ?
C39 Zr2 C17 30.6(5) . . ?
C39 Zr2 C41 52.0(5) . . ?
C39 Zr2 C51 52.4(5) . . ?
C39 Zr2 C59 32.2(5) . . ?
C41 Zr2 Zr3 116.1(4) . . ?
C41 Zr2 Zr4 155.3(4) . . ?
C41 Zr2 C51 30.9(4) . . ?
C41 Zr2 C59 52.1(5) . . ?
C51 Zr2 Zr3 136.3(5) . . ?
C51 Zr2 Zr4 163.3(5) . . ?
C51 Zr2 C59 31.8(5) . . ?
C59 Zr2 Zr3 167.6(4) . . ?
C59 Zr2 Zr4 131.7(5) . . ?
Zr2 Zr3 Zr4 59.85(3) . . ?
O2 Zr3 Zr2 36.31(19) . . ?
O2 Zr3 Zr4 36.38(19) . . ?
O2 Zr3 O3 74.2(3) . . ?
O2 Zr3 O9 78.3(3) . . ?
O2 Zr3 O13 79.9(3) . . ?
O2 Zr3 O15 73.2(3) . . ?
O2 Zr3 C21 151.7(4) . . ?
O2 Zr3 C25 152.7(4) . . ?
O2 Zr3 C35 152.5(4) . . ?
O2 Zr3 C46 153.1(4) . . ?
O2 Zr3 C58 152.9(4) . . ?
O3 Zr3 Zr2 38.42(18) . . ?
O3 Zr3 Zr4 86.9(2) . . ?
O3 Zr3 O9 151.4(3) . . ?
O3 Zr3 O13 86.0(3) . . ?
O3 Zr3 O15 92.5(3) . . ?
O3 Zr3 C21 110.9(4) . . ?
O3 Zr3 C25 83.0(4) . . ?
O3 Zr3 C35 133.2(4) . . ?
O3 Zr3 C46 115.4(5) . . ?
O3 Zr3 C58 85.0(4) . . ?
O9 Zr3 Zr2 113.2(2) . . ?
O9 Zr3 Zr4 75.3(2) . . ?
O9 Zr3 C21 97.0(4) . . ?
O9 Zr3 C25 125.6(4) . . ?
O9 Zr3 C35 74.9(4) . . ?
O9 Zr3 C46 86.5(5) . . ?
O9 Zr3 C58 118.2(5) . . ?
O13 Zr3 Zr2 76.4(2) . . ?
O13 Zr3 Zr4 114.9(2) . . ?
O13 Zr3 O9 81.6(3) . . ?
O13 Zr3 C21 127.5(4) . . ?
O13 Zr3 C25 113.7(4) . . ?
O13 Zr3 C35 101.7(4) . . ?
O13 Zr3 C46 76.0(4) . . ?
O13 Zr3 C58 81.6(4) . . ?
O15 Zr3 Zr2 85.3(2) . . ?
O15 Zr3 Zr4 37.55(19) . . ?
O15 Zr3 O9 86.9(3) . . ?
O15 Zr3 O13 152.4(3) . . ?
O15 Zr3 C21 78.7(4) . . ?
O15 Zr3 C25 93.3(4) . . ?
O15 Zr3 C35 99.4(5) . . ?
O15 Zr3 C46 128.4(4) . . ?
O15 Zr3 C58 125.8(4) . . ?
C21 Zr3 Zr2 144.9(3) . . ?
C21 Zr3 Zr4 115.3(3) . . ?
C21 Zr3 C58 52.8(5) . . ?
C25 Zr3 Zr2 121.0(4) . . ?
C25 Zr3 Zr4 129.3(4) . . ?
C25 Zr3 C21 31.3(4) . . ?
C25 Zr3 C35 51.4(5) . . ?
C25 Zr3 C46 52.2(5) . . ?
C25 Zr3 C58 32.5(5) . . ?
C35 Zr3 Zr2 171.0(4) . . ?
C35 Zr3 Zr4 127.9(4) . . ?
C35 Zr3 C21 31.3(4) . . ?
C35 Zr3 C46 30.1(5) . . ?
C35 Zr3 C58 51.6(5) . . ?
C46 Zr3 Zr2 143.0(4) . . ?
C46 Zr3 Zr4 156.5(4) . . ?
C46 Zr3 C21 51.6(5) . . ?
C46 Zr3 C58 31.7(5) . . ?
C58 Zr3 Zr2 119.5(4) . . ?
C58 Zr3 Zr4 161.1(4) . . ?
Zr2 Zr4 Zr3 59.77(3) . . ?
O2 Zr4 Zr2 36.16(19) . . ?
O2 Zr4 Zr3 36.57(18) . . ?
O2 Zr4 O5 78.3(3) . . ?
O2 Zr4 O8 79.6(3) . . ?
O2 Zr4 O11 73.3(3) . . ?
O2 Zr4 O15 73.5(3) . . ?
O2 Zr4 C42 153.8(4) . . ?
O2 Zr4 C43 151.7(4) . . ?
O2 Zr4 C60 152.9(4) . . ?
O2 Zr4 C68 153.2(4) . . ?
O2 Zr4 C72 150.8(4) . . ?
O5 Zr4 Zr2 113.1(2) . . ?
O5 Zr4 Zr3 75.3(2) . . ?
O5 Zr4 C42 96.7(5) . . ?
O5 Zr4 C43 88.8(5) . . ?
O5 Zr4 C60 125.9(4) . . ?
O5 Zr4 C68 75.1(4) . . ?
O5 Zr4 C72 120.2(5) . . ?
O8 Zr4 Zr2 75.5(2) . . ?
O8 Zr4 Zr3 115.1(2) . . ?
O8 Zr4 O5 83.1(3) . . ?
O8 Zr4 C42 74.3(4) . . ?
O8 Zr4 C43 124.0(4) . . ?
O8 Zr4 C60 90.5(5) . . ?
O8 Zr4 C68 94.2(5) . . ?
O8 Zr4 C72 122.4(5) . . ?
O11 Zr4 Zr2 37.79(19) . . ?
O11 Zr4 Zr3 85.3(2) . . ?
O11 Zr4 O5 150.9(3) . . ?
O11 Zr4 O8 85.8(3) . . ?
O11 Zr4 O15 90.8(3) . . ?
O11 Zr4 C42 106.1(5) . . ?
O11 Zr4 C43 119.5(5) . . ?
O11 Zr4 C60 81.0(4) . . ?
O11 Zr4 C68 132.7(4) . . ?
O11 Zr4 C72 88.4(5) . . ?
O15 Zr4 Zr2 85.3(2) . . ?
O15 Zr4 Zr3 37.63(19) . . ?
O15 Zr4 O5 86.9(3) . . ?
O15 Zr4 O8 152.7(3) . . ?
O15 Zr4 C42 132.3(4) . . ?
O15 Zr4 C43 80.9(4) . . ?
O15 Zr4 C60 115.7(5) . . ?
O15 Zr4 C68 107.7(5) . . ?
O15 Zr4 C72 84.5(4) . . ?
C42 Zr4 Zr2 134.0(4) . . ?
C42 Zr4 Zr3 166.2(4) . . ?
C42 Zr4 C68 31.4(5) . . ?
C43 Zr4 Zr2 153.4(4) . . ?
C43 Zr4 Zr3 115.9(4) . . ?
C43 Zr4 C42 51.8(5) . . ?
C43 Zr4 C68 31.1(5) . . ?
C60 Zr4 Zr2 117.0(4) . . ?
C60 Zr4 Zr3 150.0(4) . . ?
C60 Zr4 C42 31.3(5) . . ?
C60 Zr4 C43 51.8(6) . . ?
C60 Zr4 C68 51.7(5) . . ?
C60 Zr4 C72 32.1(5) . . ?
C68 Zr4 Zr2 165.4(4) . . ?
C68 Zr4 Zr3 134.8(4) . . ?
C72 Zr4 Zr2 124.8(4) . . ?
C72 Zr4 Zr3 121.5(4) . . ?
C72 Zr4 C42 52.7(5) . . ?
C72 Zr4 C43 31.5(5) . . ?
C72 Zr4 C68 52.2(5) . . ?
Zr1 Zr5 Zr6 60.53(3) . . ?
O1 Zr5 Zr1 36.40(17) . . ?
O1 Zr5 Zr6 36.65(19) . . ?
O1 Zr5 O10 73.7(3) . . ?
O1 Zr5 O16 73.8(3) . . ?
O1 Zr5 C40 151.3(4) . . ?
O1 Zr5 C63 153.0(4) . . ?
O1 Zr5 C65 151.8(5) . . ?
O1 Zr5 C67 154.0(4) . . ?
O1 Zr5 C73 151.2(4) . . ?
O1 Zr5 O19 78.9(3) . . ?
O1 Zr5 O21 78.9(3) . . ?
O10 Zr5 Zr1 38.00(18) . . ?
O10 Zr5 Zr6 86.4(2) . . ?
O10 Zr5 C40 85.1(4) . . ?
O10 Zr5 C63 108.3(5) . . ?
O10 Zr5 C65 116.2(4) . . ?
O10 Zr5 C67 131.9(4) . . ?
O10 Zr5 C73 80.0(4) . . ?
O10 Zr5 O19 85.9(3) . . ?
O10 Zr5 O21 151.9(3) . . ?
O16 Zr5 Zr1 86.6(2) . . ?
O16 Zr5 Zr6 37.8(2) . . ?
O16 Zr5 O10 92.6(3) . . ?
O16 Zr5 C40 88.4(5) . . ?
O16 Zr5 C63 131.8(4) . . ?
O16 Zr5 C65 79.3(5) . . ?
O16 Zr5 C67 104.9(5) . . ?
O16 Zr5 C73 119.6(4) . . ?
O16 Zr5 O19 151.9(3) . . ?
O16 Zr5 O21 85.4(3) . . ?
C40 Zr5 Zr1 122.3(4) . . ?
C40 Zr5 Zr6 124.9(4) . . ?
C40 Zr5 C63 52.4(5) . . ?
C40 Zr5 C65 32.3(5) . . ?
C40 Zr5 C67 51.9(5) . . ?
C40 Zr5 C73 31.6(5) . . ?
C63 Zr5 Zr1 135.5(4) . . ?
C63 Zr5 Zr6 163.9(4) . . ?
C63 Zr5 C65 52.6(6) . . ?
C63 Zr5 C67 30.8(5) . . ?
C63 Zr5 C73 32.5(5) . . ?
C65 Zr5 Zr1 150.3(4) . . ?
C65 Zr5 Zr6 115.4(4) . . ?
C65 Zr5 C67 31.5(5) . . ?
C67 Zr5 Zr1 166.2(5) . . ?
C67 Zr5 Zr6 133.2(5) . . ?
C73 Zr5 Zr1 115.5(4) . . ?
C73 Zr5 Zr6 153.3(4) . . ?
C73 Zr5 C65 53.3(6) . . ?
C73 Zr5 C67 52.3(5) . . ?
O19 Zr5 Zr1 75.0(2) . . ?
O19 Zr5 Zr6 114.2(2) . . ?
O19 Zr5 C40 119.3(5) . . ?
O19 Zr5 C63 74.5(4) . . ?
O19 Zr5 C65 126.3(5) . . ?
O19 Zr5 C67 96.7(5) . . ?
O19 Zr5 C73 87.8(5) . . ?
O21 Zr5 Zr1 114.0(2) . . ?
O21 Zr5 Zr6 74.9(2) . . ?
O21 Zr5 C40 122.8(4) . . ?
O21 Zr5 C63 93.5(4) . . ?
O21 Zr5 C65 91.0(5) . . ?
O21 Zr5 C67 75.1(4) . . ?
O21 Zr5 C73 125.0(4) . . ?
O21 Zr5 O19 83.1(3) . . ?
Zr5 Zr6 Zr1 59.67(3) . . ?
O1 Zr6 Zr1 35.85(18) . . ?
O1 Zr6 Zr5 36.35(19) . . ?
O1 Zr6 O6 73.0(3) . . ?
O1 Zr6 O12 78.9(3) . . ?
O1 Zr6 O16 73.1(3) . . ?
O1 Zr6 C45 153.4(3) . . ?
O1 Zr6 C52 151.8(4) . . ?
O1 Zr6 C64 151.9(4) . . ?
O1 Zr6 C69 152.8(4) . . ?
O1 Zr6 C71 151.9(4) . . ?
O1 Zr6 O22 80.1(3) . . ?
O6 Zr6 Zr1 37.69(19) . . ?
O6 Zr6 Zr5 86.0(2) . . ?
O6 Zr6 O12 86.1(3) . . ?
O6 Zr6 C45 127.6(4) . . ?
O6 Zr6 C52 96.6(4) . . ?
O6 Zr6 C64 78.9(4) . . ?
O6 Zr6 C69 96.8(4) . . ?
O6 Zr6 C71 128.0(4) . . ?
O6 Zr6 O22 152.2(3) . . ?
O12 Zr6 Zr1 75.8(2) . . ?
O12 Zr6 Zr5 113.8(2) . . ?
O12 Zr6 C45 85.5(4) . . ?
O12 Zr6 C52 127.4(5) . . ?
O12 Zr6 C64 100.1(5) . . ?
O12 Zr6 C69 75.3(4) . . ?
O12 Zr6 C71 117.1(4) . . ?
O12 Zr6 O22 81.8(3) . . ?
O16 Zr6 Zr1 85.6(2) . . ?
O16 Zr6 Zr5 37.4(2) . . ?
O16 Zr6 O6 92.6(3) . . ?
O16 Zr6 O12 151.0(3) . . ?
O16 Zr6 C45 117.2(4) . . ?
O16 Zr6 C52 81.5(5) . . ?
O16 Zr6 C64 108.0(5) . . ?
O16 Zr6 C69 133.4(4) . . ?
O16 Zr6 C71 86.3(4) . . ?
O16 Zr6 O22 86.2(3) . . ?
C45 Zr6 Zr1 156.1(4) . . ?
C45 Zr6 Zr5 143.6(4) . . ?
C45 Zr6 C52 52.0(5) . . ?
C45 Zr6 C69 31.4(5) . . ?
C45 Zr6 C71 31.7(5) . . ?
C52 Zr6 Zr1 131.7(4) . . ?
C52 Zr6 Zr5 118.8(4) . . ?
C64 Zr6 Zr1 116.3(4) . . ?
C64 Zr6 Zr5 141.7(4) . . ?
C64 Zr6 C45 52.1(5) . . ?
C64 Zr6 C52 31.4(5) . . ?
C64 Zr6 C69 31.9(5) . . ?
C64 Zr6 C71 52.8(5) . . ?
C69 Zr6 Zr1 126.8(4) . . ?
C69 Zr6 Zr5 170.8(4) . . ?
C69 Zr6 C52 52.2(5) . . ?
C69 Zr6 C71 52.7(6) . . ?
C71 Zr6 Zr1 162.9(4) . . ?
C71 Zr6 Zr5 119.0(4) . . ?
C71 Zr6 C52 31.9(4) . . ?
O22 Zr6 Zr1 114.6(2) . . ?
O22 Zr6 Zr5 76.2(2) . . ?
O22 Zr6 C45 76.5(4) . . ?
O22 Zr6 C52 110.7(4) . . ?
O22 Zr6 C64 127.9(4) . . ?
O22 Zr6 C69 104.2(4) . . ?
O22 Zr6 C71 79.7(4) . . ?
Zr1 O1 Zr6 108.0(3) . . ?
Zr5 O1 Zr1 107.2(3) . . ?
Zr5 O1 Zr6 107.0(3) . . ?
Zr2 O2 Zr3 106.8(3) . . ?
Zr2 O2 Zr4 107.3(3) . . ?
Zr4 O2 Zr3 107.0(3) . . ?
Zr1 O6 H6 127.6 . . ?
Zr6 O6 Zr1 104.7(3) . . ?
Zr6 O6 H6 127.6 . . ?
C4 O4 Zr2 127.7(7) . . ?
C2 O5 Zr4 126.0(8) . . ?
Zr2 O3 H3 128.0 . . ?
Zr3 O3 Zr2 104.1(3) . . ?
Zr3 O3 H3 128.0 . . ?
C3 O7 Zr1 125.2(8) . . ?
C12 O8 Zr4 130.0(7) . . ?
C2 O9 Zr3 126.5(8) . . ?
Zr1 O10 Zr5 103.8(3) . . ?
Zr1 O10 H10 128.1 . . ?
Zr5 O10 H10 128.1 . . ?
Zr2 O11 Zr4 104.4(3) . . ?
Zr2 O11 H11 127.8 . . ?
Zr4 O11 H11 127.8 . . ?
C3 O12 Zr6 123.7(7) . . ?
C4 O13 Zr3 126.4(8) . . ?
C12 O14 Zr2 129.8(7) . . ?
Zr3 O15 H15 127.6 . . ?
Zr4 O15 Zr3 104.8(3) . . ?
Zr4 O15 H15 127.6 . . ?
Zr5 O16 Zr6 104.8(3) . . ?
Zr5 O16 H16 127.6 . . ?
Zr6 O16 H16 127.6 . . ?
N3 N1 C38 114.3(12) . . ?
O21 C1 C13 118.2(11) . . ?
O22 C1 C13 116.7(11) . . ?
O22 C1 O21 125.1(10) . . ?
O5 C2 O9 124.7(10) . . ?
O5 C2 C10 117.9(12) . . ?
O9 C2 C10 117.5(12) . . ?
O7 C3 O12 126.0(10) . . ?
O7 C3 C14 118.1(12) . . ?
O12 C3 C14 115.7(11) . . ?
O4 C4 C5 116.1(11) . . ?
O13 C4 O4 126.3(10) . . ?
O13 C4 C5 117.5(11) . . ?
N4 N2 C32 113.1(11) . . ?
C16 C5 C4 121.3(12) . . ?
C47 C5 C4 119.4(12) . . ?
C47 C5 C16 119.2(11) . . ?
Zr1 C6 H6A 115.6 . . ?
C26 C6 Zr1 76.1(8) . . ?
C26 C6 H6A 124.9 . . ?
C53 C6 Zr1 75.2(8) . . ?
C53 C6 H6A 124.9 . . ?
C53 C6 C26 110.1(13) . . ?
N1 N3 C37 113.8(11) . . ?
N2 N4 C55 113.8(11) . . ?
C15 C7 H7 119.1 . . ?
C50 C7 H7 119.1 . . ?
C50 C7 C15 121.8(12) . . ?
N7 N5 C22 111.4(12) . . ?
C10 C8 H8 119.4 . . ?
C10 C8 C29 121.2(11) . . ?
C29 C8 H8 119.4 . . ?
C30 N6 C74 117.6(12) . . ?
C30 N6 C77 117.0(12) . . ?
C77 N6 C74 125.4(13) . . ?
C11 C9 C24 119.1(10) . . ?
C11 C9 C28 120.0(11) . . ?
C24 C9 C28 120.8(12) . . ?
C8 C10 C2 119.5(11) . . ?
C8 C10 C34 120.7(10) . . ?
C34 C10 C2 119.8(11) . . ?
C9 C11 H11A 119.1 . . ?
C49 C11 C9 121.8(12) . . ?
C49 C11 H11A 119.1 . . ?
O8 C12 O14 124.1(10) . . ?
O8 C12 C15 118.7(11) . . ?
O14 C12 C15 117.0(12) . . ?
C23 C13 C1 122.5(12) . . ?
C57 C13 C1 118.0(11) . . ?
C57 C13 C23 119.4(11) . . ?
C54 C14 C3 122.9(12) . . ?
C54 C14 C62 118.0(11) . . ?
C62 C14 C3 118.9(11) . . ?
C7 C15 C12 121.5(12) . . ?
C48 C15 C7 117.4(11) . . ?
C48 C15 C12 120.9(12) . . ?
C5 C16 H16A 119.6 . . ?
C5 C16 C20 120.9(12) . . ?
C20 C16 H16A 119.6 . . ?
Zr2 C17 H17 117.5 . . ?
C39 C17 Zr2 74.5(9) . . ?
C39 C17 H17 126.0 . . ?
C39 C17 C41 108.0(15) . . ?
C41 C17 Zr2 73.9(8) . . ?
C41 C17 H17 126.0 . . ?
Zr1 C18 H18 116.1 . . ?
C33 C18 Zr1 75.0(8) . . ?
C33 C18 H18 126.1 . . ?
C33 C18 C53 107.7(13) . . ?
C53 C18 Zr1 74.9(7) . . ?
C53 C18 H18 126.1 . . ?
C22 C19 H19 120.7 . . ?
C22 C19 C23 118.6(13) . . ?
C23 C19 H19 120.7 . . ?
C16 C20 H20 120.9 . . ?
C36 C20 C16 118.2(13) . . ?
C36 C20 H20 120.9 . . ?
N5 N7 C36 116.3(13) . . ?
Zr3 C21 H21 118.3 . . ?
C25 C21 Zr3 73.4(8) . . ?
C25 C21 H21 126.8 . . ?
C25 C21 C35 106.4(15) . . ?
C35 C21 Zr3 73.7(8) . . ?
C35 C21 H21 126.8 . . ?
C19 C22 N5 116.0(13) . . ?
C70 C22 N5 123.8(13) . . ?
C70 C22 C19 120.2(11) . . ?
C13 C23 C19 121.0(12) . . ?
C13 C23 H23 119.5 . . ?
C19 C23 H23 119.5 . . ?
C9 C24 H24 120.6 . . ?
C31 C24 C9 118.7(12) . . ?
C31 C24 H24 120.6 . . ?
Zr3 C25 H25 116.2 . . ?
C21 C25 Zr3 75.4(8) . . ?
C21 C25 H25 125.6 . . ?
C21 C25 C58 108.8(14) . . ?
C58 C25 Zr3 74.9(7) . . ?
C58 C25 H25 125.6 . . ?
Zr1 C26 H26 119.5 . . ?
C6 C26 Zr1 72.6(8) . . ?
C6 C26 H26 126.8 . . ?
C6 C26 C33 106.5(13) . . ?
C33 C26 Zr1 73.1(8) . . ?
C33 C26 H26 126.8 . . ?
C32 C27 H27 119.0 . . ?
C32 C27 C34 122.0(12) . . ?
C34 C27 H27 119.0 . . ?
O19 C28 C9 117.2(12) . . ?
O20 C28 C9 119.0(12) . . ?
O20 C28 O19 123.9(11) . . ?
C8 C29 H29 120.5 . . ?
C32 C29 C8 119.1(12) . . ?
C32 C29 H29 120.5 . . ?
O17 C30 N6 121.4(15) . . ?
O17 C30 H30 119.3 . . ?
N6 C30 H30 119.3 . . ?
C24 C31 H31 119.6 . . ?
C37 C31 C24 120.8(12) . . ?
C37 C31 H31 119.6 . . ?
C27 C32 N2 113.4(11) . . ?
C29 C32 N2 127.0(12) . . ?
C29 C32 C27 119.5(11) . . ?
Zr1 C33 H33 117.6 . . ?
C18 C33 Zr1 73.5(7) . . ?
C18 C33 C26 108.5(14) . . ?
C18 C33 H33 125.7 . . ?
C26 C33 Zr1 75.1(7) . . ?
C26 C33 H33 125.7 . . ?
C10 C34 C27 117.3(12) . . ?
C10 C34 H34 121.3 . . ?
C27 C34 H34 121.3 . . ?
Zr3 C35 H35 117.0 . . ?
C21 C35 Zr3 75.0(8) . . ?
C21 C35 H35 124.6 . . ?
C46 C35 Zr3 75.1(9) . . ?
C46 C35 C21 110.7(16) . . ?
C46 C35 H35 124.6 . . ?
C20 C36 N7 124.0(14) . . ?
C20 C36 C66 121.3(12) . . ?
C66 C36 N7 114.4(13) . . ?
C31 C37 N3 124.1(12) . . ?
C49 C37 N3 116.9(12) . . ?
C49 C37 C31 118.9(11) . . ?
C44 C38 N1 123.7(13) . . ?
C50 C38 N1 116.8(12) . . ?
C50 C38 C44 119.5(11) . . ?
Zr2 C39 H39 117.2 . . ?
C17 C39 Zr2 74.8(9) . . ?
C17 C39 H39 125.5 . . ?
C17 C39 C59 108.9(17) . . ?
C59 C39 Zr2 74.4(10) . . ?
C59 C39 H39 125.5 . . ?
Zr5 C40 H40 116.8 . . ?
C65 C40 Zr5 75.1(8) . . ?
C65 C40 H40 125.0 . . ?
C73 C40 Zr5 74.9(8) . . ?
C73 C40 H40 125.0 . . ?
C73 C40 C65 109.9(15) . . ?
Zr2 C41 H41 117.4 . . ?
C17 C41 Zr2 73.8(8) . . ?
C17 C41 H41 125.9 . . ?
C51 C41 Zr2 74.8(9) . . ?
C51 C41 C17 108.1(16) . . ?
C51 C41 H41 125.9 . . ?
Zr4 C42 H42 118.5 . . ?
C60 C42 Zr4 72.6(8) . . ?
C60 C42 H42 126.5 . . ?
C60 C42 C68 107.0(16) . . ?
C68 C42 Zr4 74.5(9) . . ?
C68 C42 H42 126.5 . . ?
Zr4 C43 H43 118.6 . . ?
C68 C43 Zr4 74.9(9) . . ?
C68 C43 H43 125.4 . . ?
C68 C43 C72 109.2(17) . . ?
C72 C43 Zr4 72.9(9) . . ?
C72 C43 H43 125.4 . . ?
C38 C44 H44 120.4 . . ?
C38 C44 C48 119.1(13) . . ?
C48 C44 H44 120.4 . . ?
Zr6 C45 H45 117.4 . . ?
C69 C45 Zr6 74.7(9) . . ?
C69 C45 H45 125.1 . . ?
C69 C45 C71 109.9(15) . . ?
C71 C45 Zr6 74.7(9) . . ?
C71 C45 H45 125.1 . . ?
Zr3 C46 H46 117.0 . . ?
C35 C46 Zr3 74.8(9) . . ?
C35 C46 H46 125.2 . . ?
C35 C46 C58 109.6(15) . . ?
C58 C46 Zr3 74.9(9) . . ?
C58 C46 H46 125.2 . . ?
C5 C47 H47 119.2 . . ?
C5 C47 C66 121.6(14) . . ?
C66 C47 H47 119.2 . . ?
C15 C48 C44 121.4(13) . . ?
C15 C48 H48 119.3 . . ?
C44 C48 H48 119.3 . . ?
C11 C49 C37 120.6(12) . . ?
C11 C49 H49 119.7 . . ?
C37 C49 H49 119.7 . . ?
C7 C50 H50 120.0 . . ?
C38 C50 C7 120.0(13) . . ?
C38 C50 H50 120.0 . . ?
Zr2 C51 H51 117.7 . . ?
C41 C51 Zr2 74.3(9) . . ?
C41 C51 H51 125.7 . . ?
C41 C51 C59 108.7(16) . . ?
C59 C51 Zr2 74.2(10) . . ?
C59 C51 H51 125.7 . . ?
Zr6 C52 H52 118.7 . . ?
C64 C52 Zr6 73.4(9) . . ?
C64 C52 H52 125.7 . . ?
C64 C52 C71 108.7(16) . . ?
C71 C52 Zr6 74.0(8) . . ?
C71 C52 H52 125.7 . . ?
Zr1 C53 H53 119.0 . . ?
C6 C53 Zr1 73.5(8) . . ?
C6 C53 C18 107.0(13) . . ?
C6 C53 H53 126.5 . . ?
C18 C53 Zr1 73.0(8) . . ?
C18 C53 H53 126.5 . . ?
C14 C54 H54 118.7 . . ?
C14 C54 C61 122.6(13) . . ?
C61 C54 H54 118.7 . . ?
C56 C55 N4 122.3(13) . . ?
C61 C55 N4 117.3(12) . . ?
C61 C55 C56 120.3(12) . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C62 119.0(13) . . ?
C62 C56 H56 120.5 . . ?
C13 C57 H57 120.5 . . ?
C13 C57 C70 118.9(14) . . ?
C70 C57 H57 120.5 . . ?
C75 N8 C76 117.8(17) . . ?
C75 N8 C78 116.7(17) . . ?
C76 N8 C78 124.6(17) . . ?
Zr3 C58 H58 118.6 . . ?
C25 C58 Zr3 72.6(8) . . ?
C25 C58 H58 127.8 . . ?
C46 C58 Zr3 73.4(8) . . ?
C46 C58 C25 104.5(15) . . ?
C46 C58 H58 127.8 . . ?
Zr2 C59 H59 117.9 . . ?
C39 C59 Zr2 73.4(10) . . ?
C39 C59 H59 126.9 . . ?
C51 C59 Zr2 74.0(10) . . ?
C51 C59 C39 106.3(15) . . ?
C51 C59 H59 126.9 . . ?
Zr4 C60 H60 116.5 . . ?
C42 C60 Zr4 76.1(9) . . ?
C42 C60 H60 125.3 . . ?
C42 C60 C72 109.4(17) . . ?
C72 C60 Zr4 74.0(8) . . ?
C72 C60 H60 125.3 . . ?
C54 C61 H61 120.3 . . ?
C55 C61 C54 119.4(13) . . ?
C55 C61 H61 120.3 . . ?
C14 C62 C56 120.3(12) . . ?
C14 C62 H62 119.9 . . ?
C56 C62 H62 119.9 . . ?
Zr5 C63 H63 116.2 . . ?
C67 C63 Zr5 75.9(10) . . ?
C67 C63 H63 125.8 . . ?
C67 C63 C73 108.5(16) . . ?
C73 C63 Zr5 74.2(9) . . ?
C73 C63 H63 125.8 . . ?
Zr6 C64 H64 116.3 . . ?
C52 C64 Zr6 75.2(9) . . ?
C52 C64 H64 125.9 . . ?
C52 C64 C69 108.2(15) . . ?
C69 C64 Zr6 74.7(8) . . ?
C69 C64 H64 125.9 . . ?
Zr5 C65 H65 117.8 . . ?
C40 C65 Zr5 72.6(8) . . ?
C40 C65 H65 127.4 . . ?
C67 C65 Zr5 74.5(9) . . ?
C67 C65 C40 105.2(17) . . ?
C67 C65 H65 127.4 . . ?
C36 C66 C47 118.7(14) . . ?
C36 C66 H66 120.7 . . ?
C47 C66 H66 120.7 . . ?
Zr5 C67 H67 119.6 . . ?
C63 C67 Zr5 73.3(10) . . ?
C63 C67 C65 110.3(16) . . ?
C63 C67 H67 124.8 . . ?
C65 C67 Zr5 74.0(9) . . ?
C65 C67 H67 124.8 . . ?
Zr4 C68 H68 117.9 . . ?
C42 C68 Zr4 74.1(9) . . ?
C42 C68 H68 126.0 . . ?
C43 C68 Zr4 74.0(9) . . ?
C43 C68 C42 108.1(16) . . ?
C43 C68 H68 126.0 . . ?
Zr6 C69 H69 118.2 . . ?
C45 C69 Zr6 74.0(9) . . ?
C45 C69 C64 107.2(16) . . ?
C45 C69 H69 126.4 . . ?
C64 C69 Zr6 73.5(9) . . ?
C64 C69 H69 126.4 . . ?
C22 C70 C57 121.5(13) . . ?
C22 C70 H70 119.2 . . ?
C57 C70 H70 119.2 . . ?
Zr6 C71 H71 117.6 . . ?
C45 C71 Zr6 73.6(9) . . ?
C45 C71 C52 106.0(16) . . ?
C45 C71 H71 127.0 . . ?
C52 C71 Zr6 74.1(8) . . ?
C52 C71 H71 127.0 . . ?
Zr4 C72 H72 116.0 . . ?
C43 C72 Zr4 75.6(9) . . ?
C43 C72 C60 106.3(15) . . ?
C43 C72 H72 126.9 . . ?
C60 C72 Zr4 73.8(9) . . ?
C60 C72 H72 126.9 . . ?
Zr5 C73 H73 118.3 . . ?
C40 C73 Zr5 73.5(9) . . ?
C40 C73 C63 106.0(16) . . ?
C40 C73 H73 127.0 . . ?
C63 C73 Zr5 73.3(9) . . ?
C63 C73 H73 127.0 . . ?
N6 C74 H74A 109.5 . . ?
N6 C74 H74B 109.5 . . ?
N6 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O18 C75 N8 118(2) . . ?
O18 C75 H75 121.0 . . ?
N8 C75 H75 121.0 . . ?
N8 C76 H76A 109.5 . . ?
N8 C76 H76B 109.5 . . ?
N8 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N6 C77 H77A 109.5 . . ?
N6 C77 H77B 109.5 . . ?
N6 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N8 C78 H78A 109.5 . . ?
N8 C78 H78B 109.5 . . ?
N8 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C28 O19 Zr5 129.8(8) . . ?
C28 O20 Zr1 130.4(8) . . ?
C1 O21 Zr5 130.1(7) . . ?
C1 O22 Zr6 127.1(7) . . ?

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 O7 C3 O12 -46.5(16) . . . . ?
Zr1 O7 C3 C14 128.3(10) . . . . ?
Zr1 C6 C26 C33 65.7(9) . . . . ?
Zr1 C6 C53 C18 -65.8(9) . . . . ?
Zr1 C18 C33 C26 -67.5(9) . . . . ?
Zr1 C18 C53 C6 66.1(9) . . . . ?
Zr1 C26 C33 C18 66.4(10) . . . . ?
Zr2 O4 C4 O13 -34.5(16) . . . . ?
Zr2 O4 C4 C5 142.9(8) . . . . ?
Zr2 O14 C12 O8 29.4(17) . . . . ?
Zr2 O14 C12 C15 -146.2(8) . . . . ?
Zr2 C17 C39 C59 -67.2(12) . . . . ?
Zr2 C17 C41 C51 67.6(11) . . . . ?
Zr2 C39 C59 C51 -67.3(12) . . . . ?
Zr2 C41 C51 C59 66.8(12) . . . . ?
Zr2 C51 C59 C39 66.9(11) . . . . ?
Zr3 O9 C2 O5 -44.0(18) . . . . ?
Zr3 O9 C2 C10 135.3(9) . . . . ?
Zr3 O13 C4 O4 37.3(16) . . . . ?
Zr3 O13 C4 C5 -140.0(9) . . . . ?
Zr3 C21 C25 C58 -68.1(9) . . . . ?
Zr3 C21 C35 C46 67.3(12) . . . . ?
Zr3 C25 C58 C46 -67.0(10) . . . . ?
Zr3 C35 C46 C58 67.5(11) . . . . ?
Zr3 C46 C58 C25 66.4(9) . . . . ?
Zr4 O5 C2 O9 43.9(17) . . . . ?
Zr4 O5 C2 C10 -135.5(9) . . . . ?
Zr4 O8 C12 O14 -28.6(18) . . . . ?
Zr4 O8 C12 C15 147.0(8) . . . . ?
Zr4 C42 C60 C72 -67.2(11) . . . . ?
Zr4 C42 C68 C43 66.8(11) . . . . ?
Zr4 C43 C68 C42 -66.8(11) . . . . ?
Zr4 C43 C72 C60 68.0(10) . . . . ?
Zr4 C60 C72 C43 -69.3(11) . . . . ?
Zr5 C40 C65 C67 -68.0(10) . . . . ?
Zr5 C40 C73 C63 66.7(10) . . . . ?
Zr5 C63 C67 C65 65.2(12) . . . . ?
Zr5 C63 C73 C40 -66.8(11) . . . . ?
Zr5 C65 C67 C63 -64.8(12) . . . . ?
Zr6 O12 C3 O7 50.0(16) . . . . ?
Zr6 O12 C3 C14 -124.9(9) . . . . ?
Zr6 C45 C69 C64 66.5(10) . . . . ?
Zr6 C45 C71 C52 -67.5(10) . . . . ?
Zr6 C52 C64 C69 -68.0(11) . . . . ?
Zr6 C52 C71 C45 67.2(10) . . . . ?
Zr6 C64 C69 C45 -66.8(10) . . . . ?
O4 C4 C5 C16 158.9(12) . . . . ?
O4 C4 C5 C47 -23.7(18) . . . . ?
O5 C2 C10 C8 173.9(12) . . . . ?
O5 C2 C10 C34 -3.7(19) . . . . ?
O7 C3 C14 C54 173.6(13) . . . . ?
O7 C3 C14 C62 -10.6(19) . . . . ?
O8 C12 C15 C7 171.8(12) . . . . ?
O8 C12 C15 C48 -11.7(18) . . . . ?
O9 C2 C10 C8 -5.5(18) . . . . ?
O9 C2 C10 C34 176.9(12) . . . . ?
O12 C3 C14 C54 -11.1(19) . . . . ?
O12 C3 C14 C62 164.7(13) . . . . ?
O13 C4 C5 C16 -23.5(17) . . . . ?
O13 C4 C5 C47 153.9(13) . . . . ?
O14 C12 C15 C7 -12.3(18) . . . . ?
O14 C12 C15 C48 164.2(12) . . . . ?
N1 N3 C37 C31 18(2) . . . . ?
N1 N3 C37 C49 -166.2(13) . . . . ?
N1 C38 C44 C48 171.8(13) . . . . ?
N1 C38 C50 C7 -170.4(13) . . . . ?
C1 C13 C23 C19 -175.3(12) . . . . ?
C1 C13 C57 C70 172.1(14) . . . . ?
C2 C10 C34 C27 175.3(12) . . . . ?
C3 C14 C54 C61 -179.8(14) . . . . ?
C3 C14 C62 C56 -177.3(13) . . . . ?
C4 C5 C16 C20 177.9(12) . . . . ?
C4 C5 C47 C66 -176.2(14) . . . . ?
N2 N4 C55 C56 16(2) . . . . ?
N2 N4 C55 C61 -167.4(15) . . . . ?
C5 C16 C20 C36 0(2) . . . . ?
C5 C47 C66 C36 -3(3) . . . . ?
C6 C26 C33 Zr1 -65.4(9) . . . . ?
C6 C26 C33 C18 1.0(15) . . . . ?
N3 N1 C38 C44 2(2) . . . . ?
N3 N1 C38 C50 179.1(14) . . . . ?
N3 C37 C49 C11 -175.2(12) . . . . ?
N4 N2 C32 C27 -176.3(14) . . . . ?
N4 N2 C32 C29 7(2) . . . . ?
N4 C55 C56 C62 -175.1(14) . . . . ?
N4 C55 C61 C54 177.8(14) . . . . ?
C7 C15 C48 C44 8(2) . . . . ?
N5 N7 C36 C20 -2(2) . . . . ?
N5 N7 C36 C66 -176.7(15) . . . . ?
N5 C22 C70 C57 -175.7(15) . . . . ?
C8 C10 C34 C27 -2(2) . . . . ?
C8 C29 C32 N2 179.7(13) . . . . ?
C8 C29 C32 C27 3(2) . . . . ?
C9 C11 C49 C37 2(2) . . . . ?
C9 C24 C31 C37 -1(2) . . . . ?
C9 C28 O19 Zr5 153.9(8) . . . . ?
C9 C28 O20 Zr1 -150.6(8) . . . . ?
C10 C8 C29 C32 -4(2) . . . . ?
C11 C9 C24 C31 4(2) . . . . ?
C11 C9 C28 O19 174.5(12) . . . . ?
C11 C9 C28 O20 -4.3(18) . . . . ?
C12 C15 C48 C44 -168.8(12) . . . . ?
C13 C1 O21 Zr5 -144.9(8) . . . . ?
C13 C1 O22 Zr6 145.4(8) . . . . ?
C13 C57 C70 C22 3(3) . . . . ?
C14 C54 C61 C55 -1(3) . . . . ?
C15 C7 C50 C38 -1(2) . . . . ?
C16 C5 C47 C66 1(2) . . . . ?
C16 C20 C36 N7 -177.0(13) . . . . ?
C16 C20 C36 C66 -2(2) . . . . ?
C17 C39 C59 Zr2 67.5(12) . . . . ?
C17 C39 C59 C51 0.2(19) . . . . ?
C17 C41 C51 Zr2 -66.9(11) . . . . ?
C17 C41 C51 C59 -0.1(18) . . . . ?
C19 C22 C70 C57 3(3) . . . . ?
C20 C36 C66 C47 4(3) . . . . ?
N7 N5 C22 C19 -169.5(14) . . . . ?
N7 N5 C22 C70 9(2) . . . . ?
N7 C36 C66 C47 179.2(15) . . . . ?
C21 C25 C58 Zr3 68.4(10) . . . . ?
C21 C25 C58 C46 1.4(16) . . . . ?
C21 C35 C46 Zr3 -67.2(11) . . . . ?
C21 C35 C46 C58 0.2(19) . . . . ?
C22 N5 N7 C36 179.2(12) . . . . ?
C22 C19 C23 C13 4(2) . . . . ?
C23 C13 C57 C70 -5(2) . . . . ?
C23 C19 C22 N5 172.5(13) . . . . ?
C23 C19 C22 C70 -6(2) . . . . ?
C24 C9 C11 C49 -4(2) . . . . ?
C24 C9 C28 O19 -8.9(18) . . . . ?
C24 C9 C28 O20 172.3(12) . . . . ?
C24 C31 C37 N3 174.7(13) . . . . ?
C24 C31 C37 C49 -1(2) . . . . ?
C25 C21 C35 Zr3 -66.6(10) . . . . ?
C25 C21 C35 C46 0.7(18) . . . . ?
C26 C6 C53 Zr1 68.8(10) . . . . ?
C26 C6 C53 C18 3.0(15) . . . . ?
C28 C9 C11 C49 172.6(12) . . . . ?
C28 C9 C24 C31 -173.0(12) . . . . ?
C29 C8 C10 C2 -174.2(12) . . . . ?
C29 C8 C10 C34 3(2) . . . . ?
C31 C37 C49 C11 1(2) . . . . ?
C32 N2 N4 C55 177.8(12) . . . . ?
C32 C27 C34 C10 2(2) . . . . ?
C33 C18 C53 Zr1 -68.4(10) . . . . ?
C33 C18 C53 C6 -2.3(15) . . . . ?
C34 C27 C32 N2 -179.3(13) . . . . ?
C34 C27 C32 C29 -2(2) . . . . ?
C35 C21 C25 Zr3 66.8(10) . . . . ?
C35 C21 C25 C58 -1.3(16) . . . . ?
C35 C46 C58 Zr3 -67.4(12) . . . . ?
C35 C46 C58 C25 -1.0(17) . . . . ?
C38 N1 N3 C37 -173.7(11) . . . . ?
C38 C44 C48 C15 -2(2) . . . . ?
C39 C17 C41 Zr2 -67.4(11) . . . . ?
C39 C17 C41 C51 0.2(18) . . . . ?
C40 C65 C67 Zr5 66.6(10) . . . . ?
C40 C65 C67 C63 1.8(19) . . . . ?
C41 C17 C39 Zr2 66.9(10) . . . . ?
C41 C17 C39 C59 -0.2(18) . . . . ?
C41 C51 C59 Zr2 -66.9(11) . . . . ?
C41 C51 C59 C39 -0.1(19) . . . . ?
C42 C60 C72 Zr4 68.6(11) . . . . ?
C42 C60 C72 C43 -0.7(18) . . . . ?
C44 C38 C50 C7 7(2) . . . . ?
C47 C5 C16 C20 1(2) . . . . ?
C50 C7 C15 C12 170.3(12) . . . . ?
C50 C7 C15 C48 -6(2) . . . . ?
C50 C38 C44 C48 -5(2) . . . . ?
C52 C64 C69 Zr6 68.3(11) . . . . ?
C52 C64 C69 C45 1.5(17) . . . . ?
C53 C6 C26 Zr1 -68.3(9) . . . . ?
C53 C6 C26 C33 -2.5(15) . . . . ?
C53 C18 C33 Zr1 68.3(9) . . . . ?
C53 C18 C33 C26 0.8(15) . . . . ?
C54 C14 C62 C56 -1(2) . . . . ?
C55 C56 C62 C14 -5(2) . . . . ?
C56 C55 C61 C54 -5(3) . . . . ?
C57 C13 C23 C19 1(2) . . . . ?
C60 C42 C68 Zr4 -65.8(10) . . . . ?
C60 C42 C68 C43 0.9(18) . . . . ?
C61 C55 C56 C62 8(3) . . . . ?
C62 C14 C54 C61 4(2) . . . . ?
C64 C52 C71 Zr6 -65.8(11) . . . . ?
C64 C52 C71 C45 1.4(17) . . . . ?
C65 C40 C73 Zr5 -67.5(11) . . . . ?
C65 C40 C73 C63 -0.9(18) . . . . ?
C67 C63 C73 Zr5 68.8(12) . . . . ?
C67 C63 C73 C40 2.0(18) . . . . ?
C68 C42 C60 Zr4 67.1(11) . . . . ?
C68 C42 C60 C72 -0.1(18) . . . . ?
C68 C43 C72 Zr4 -66.7(11) . . . . ?
C68 C43 C72 C60 1.3(18) . . . . ?
C69 C45 C71 Zr6 67.0(11) . . . . ?
C69 C45 C71 C52 -0.5(17) . . . . ?
C71 C45 C69 Zr6 -67.1(11) . . . . ?
C71 C45 C69 C64 -0.6(17) . . . . ?
C71 C52 C64 Zr6 66.2(11) . . . . ?
C71 C52 C64 C69 -1.8(18) . . . . ?
C72 C43 C68 Zr4 65.4(11) . . . . ?
C72 C43 C68 C42 -1.4(18) . . . . ?
C73 C40 C65 Zr5 67.4(11) . . . . ?
C73 C40 C65 C67 -0.5(18) . . . . ?
C73 C63 C67 Zr5 -67.7(11) . . . . ?
C73 C63 C67 C65 -2.4(19) . . . . ?
C74 N6 C30 O17 -177.7(14) . . . . ?
C76 N8 C75 O18 176.4(18) . . . . ?
C77 N6 C30 O17 3(2) . . . . ?
C78 N8 C75 O18 7(3) . . . . ?
O19 C28 O20 Zr1 30.7(18) . . . . ?
O20 C28 O19 Zr5 -27.3(18) . . . . ?
O21 C1 C13 C23 -170.7(12) . . . . ?
O21 C1 C13 C57 12.7(18) . . . . ?
O21 C1 O22 Zr6 -32.4(16) . . . . ?
O22 C1 C13 C23 11.4(18) . . . . ?
O22 C1 C13 C57 -165.2(12) . . . . ?
O22 C1 O21 Zr5 32.8(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Zr-MC-2
_database_code_depnum_ccdc_archive 'CCDC 2024532'
loop_
_audit_author_name
_audit_author_address
'Xinlong Wang'
;Northeast Normal University
China
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_audit_creation_date             2020-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H66 O20 Zr6, 2(Cl), 2.5(C3 H7 N O)'
_chemical_formula_sum            'C85.50 H83.50 Cl2 N2.50 O22.50 Zr6'
_chemical_formula_weight         2124.26
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7932(8)
_cell_length_b                   23.6272(15)
_cell_length_c                   25.0116(18)
_cell_angle_alpha                67.089(3)
_cell_angle_beta                 78.072(3)
_cell_angle_gamma                77.205(3)
_cell_volume                     5677.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    84261
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            84261
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         2.272
_diffrn_ambient_temperature      173.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  Gromit-Mo-D8
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13317
_reflns_number_total             20012
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         2.572
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         20012
_refine_ls_number_restraints     296
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²+35.9553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C84-N2
 1.5 with sigma of 0.01
 N5-C85 = N5-C86 = N5-C87
 1.5 with sigma of 0.01
 O23-C85
 1.2 with sigma of 0.01
 N2-C82 \\sim N2-C84 \\sim N2-C83
 with sigma of 0.02
 N4-C80 \\sim N4-C79 \\sim N4-C81
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C83 \\sim O22 \\sim C82 \\sim N2 \\sim C84: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.03 within 3.8A
N4 \\sim O21 \\sim C79 \\sim C80 \\sim C81: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.03 within 3.8A
N5 \\sim C86 \\sim C85 \\sim C87 \\sim O23: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.03 within 3.8A
Uanis(C13) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C78) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 C18, C24, C42, C46, C60, C65, C67, C68
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9, C10, C11, C12, C13, C78
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: N5(0.5) C86(0.5) H86A(0.5) H86B(0.5) H86C(0.5) O23(0.5) C85(0.5)
 H85(0.5) C87(0.5) H87A(0.5) H87B(0.5) H87C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 O3(H3), O4(H4), O5(H5), O7(H7), O8(H8), O16(H16), C7(H7A), C10(H10), C11(H11),
  C13(H13), C14(H14), C15(H15), C16(H16A), C17(H17), C20(H20), C22(H22),
 C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C54(H54), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
  C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73),
 C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C85(H85), C82(H82)
6.b Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C86(H86A,H86B,H86C), C87(H87A,H87B,
 H87C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.60557(5) 0.12783(2) 0.43063(2) 0.02597(13) Uani 1 1 d . . . . .
Zr2 Zr 0.36182(6) 0.19837(3) 0.50116(2) 0.02924(14) Uani 1 1 d . . . . .
Zr3 Zr 0.33310(6) 0.19424(3) 0.37167(2) 0.02923(14) Uani 1 1 d . . . . .
Zr4 Zr 0.90541(6) 0.86520(3) 0.05497(2) 0.02829(14) Uani 1 1 d . . . . .
Zr5 Zr 1.03169(6) 0.83909(3) 0.17567(2) 0.03297(15) Uani 1 1 d . . . . .
Zr6 Zr 1.20740(6) 0.79226(3) 0.06915(3) 0.03166(15) Uani 1 1 d . . . . .
O1 O 0.4589(4) 0.20399(16) 0.41880(16) 0.0272(9) Uani 1 1 d . . . . .
O2 O 1.0248(4) 0.80091(17) 0.11466(16) 0.0286(10) Uani 1 1 d . . . . .
O3 O 0.4908(4) 0.11296(17) 0.51361(16) 0.0295(10) Uani 1 1 d . . . . .
H3 H 0.4959 0.0768 0.5481 0.035 Uiso 1 1 calc R U . . .
O4 O 0.2420(4) 0.17237(18) 0.45944(17) 0.0337(10) Uani 1 1 d . . . . .
H4 H 0.1654 0.1550 0.4763 0.040 Uiso 1 1 calc R U . . .
O5 O 0.4633(4) 0.10970(17) 0.39503(17) 0.0307(10) Uani 1 1 d . . . . .
H5 H 0.4589 0.0721 0.3905 0.037 Uiso 1 1 calc R U . . .
O6 O 0.6649(4) 0.18845(19) 0.34157(18) 0.0357(11) Uani 1 1 d . . . . .
O7 O 0.9331(4) 0.91110(18) 0.10885(17) 0.0343(11) Uani 1 1 d . . . . .
H7 H 0.9075 0.9537 0.1042 0.041 Uiso 1 1 calc R U . . .
O8 O 1.0960(4) 0.86852(18) 0.01181(16) 0.0306(10) Uani 1 1 d . . . . .
H8 H 1.1250 0.8977 -0.0250 0.037 Uiso 1 1 calc R U . . .
O9 O 0.4854(4) 0.2337(2) 0.30196(18) 0.0397(11) Uani 1 1 d . . . . .
O10 O 0.6907(4) 0.18960(19) 0.45412(19) 0.0375(11) Uani 1 1 d . . . . .
O11 O 0.7652(4) 0.8214(2) 0.12800(19) 0.0419(12) Uani 1 1 d . . . . .
O12 O 0.9182(4) 0.78221(19) 0.03428(19) 0.0407(11) Uani 1 1 d . . . . .
O13 O 1.1170(4) 0.73137(19) 0.04530(19) 0.0413(12) Uani 1 1 d . . . . .
O14 O 0.2857(4) 0.29412(18) 0.44980(19) 0.0394(12) Uani 1 1 d . . . . .
O15 O 0.5277(4) 0.24140(19) 0.49564(18) 0.0384(11) Uani 1 1 d . . . . .
O16 O 1.2100(4) 0.84582(19) 0.11984(17) 0.0352(10) Uani 1 1 d . . . . .
H16 H 1.2756 0.8678 0.1181 0.042 Uiso 1 1 calc R U . . .
O17 O 1.2278(5) 0.7089(2) 0.1495(2) 0.0456(13) Uani 1 1 d . . . . .
O18 O 0.8492(4) 0.8033(2) 0.20917(19) 0.0432(12) Uani 1 1 d . . . . .
O19 O 0.2685(4) 0.29198(19) 0.36349(19) 0.0410(12) Uani 1 1 d . . . . .
O20 O 1.1132(5) 0.7423(2) 0.21983(19) 0.0459(13) Uani 1 1 d . . . . .
C1 C 0.7029(6) 0.2918(3) 0.4408(3) 0.0394(16) Uani 1 1 d . . . . .
C2 C 0.5996(6) 0.2334(3) 0.3067(3) 0.0358(16) Uani 1 1 d . . . . .
C3 C 0.6363(6) 0.2374(3) 0.4659(3) 0.0351(15) Uani 1 1 d . . . . .
C4 C 0.7758(6) 0.7920(3) 0.1823(3) 0.0389(17) Uani 1 1 d . . . . .
C5 C 0.6609(6) 0.2890(3) 0.2703(3) 0.0380(17) Uani 1 1 d . . . . .
C6 C 0.9998(7) 0.7324(3) 0.0473(3) 0.0382(16) Uani 1 1 d . . . . .
C7 C 0.8325(7) 0.2866(3) 0.4243(3) 0.053(2) Uani 1 1 d . . . . .
H7A H 0.8817 0.2463 0.4319 0.064 Uiso 1 1 calc R U . . .
C8 C 0.9460(7) 0.6733(3) 0.0689(3) 0.0440(18) Uani 1 1 d . . . . .
C9 C 0.6992(7) 0.7418(3) 0.2157(3) 0.0491(10) Uani 1 1 d . U . . .
C10 C 0.6179(9) 0.7283(4) 0.1888(4) 0.0887(11) Uani 1 1 d . U . . .
H10 H 0.6078 0.7532 0.1492 0.106 Uiso 1 1 calc R U . . .
C11 C 0.5496(10) 0.6791(4) 0.2181(4) 0.0900(12) Uani 1 1 d . U . . .
H11 H 0.4918 0.6713 0.1987 0.108 Uiso 1 1 calc R U . . .
C12 C 0.5654(8) 0.6410(4) 0.2755(4) 0.0683(11) Uani 1 1 d . U . . .
C13 C 0.7060(9) 0.7083(4) 0.2740(4) 0.0812(12) Uani 1 1 d . U . . .
H13 H 0.7575 0.7190 0.2941 0.097 Uiso 1 1 calc R U . . .
C14 C 0.2299(9) 0.2443(4) 0.5752(3) 0.062(3) Uani 1 1 d . . . . .
H14 H 0.2079 0.2883 0.5623 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8338(6) 0.0746(3) 0.4456(3) 0.0461(19) Uani 1 1 d . . . . .
H15 H 0.8915 0.0983 0.4481 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5990(8) 0.3381(3) 0.2293(3) 0.056(2) Uani 1 1 d . . . . .
H16A H 0.5171 0.3360 0.2223 0.068 Uiso 1 1 calc R U . . .
C17 C 0.7825(8) 0.2921(3) 0.2801(4) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.8275 0.2575 0.3077 0.071 Uiso 1 1 calc R U . . .
C18 C 0.3143(7) 0.3838(3) 0.3657(3) 0.0420(11) Uani 1 1 d . U . . .
C19 C 1.1568(7) 0.7002(3) 0.1977(3) 0.0466(19) Uani 1 1 d . . . . .
C20 C 0.7253(7) 0.0322(3) 0.4078(4) 0.057(2) Uani 1 1 d . . . . .
H20 H 0.6962 0.0210 0.3804 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2856(6) 0.3191(3) 0.3949(3) 0.0384(17) Uani 1 1 d . . . . .
C22 C 0.8943(8) 0.3375(4) 0.3971(4) 0.061(2) Uani 1 1 d . . . . .
H22 H 0.9850 0.3321 0.3880 0.074 Uiso 1 1 calc R U . . .
C23 C 0.1594(7) 0.2043(4) 0.5712(3) 0.060(2) Uani 1 1 d . . . . .
H23 H 0.0800 0.2157 0.5561 0.072 Uiso 1 1 calc R U . . .
C24 C 0.3173(7) 0.4195(3) 0.3978(3) 0.0518(11) Uani 1 1 d . U . . .
H24 H 0.2891 0.4048 0.4387 0.062 Uiso 1 1 calc R U . . .
C25 C 0.3343(8) 0.2110(4) 0.6000(3) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.3984 0.2274 0.6079 0.069 Uiso 1 1 calc R U . . .
C26 C 0.8238(9) 0.3972(4) 0.3828(4) 0.072(3) Uani 1 1 d . . . . .
C27 C 0.7571(7) 0.0383(3) 0.4925(3) 0.049(2) Uani 1 1 d . . . . .
H27 H 0.7526 0.0320 0.5327 0.059 Uiso 1 1 calc R U . . .
C28 C 0.7382(8) 0.9610(3) 0.0222(3) 0.058(2) Uani 1 1 d . . . . .
H28 H 0.7050 0.9817 0.0492 0.069 Uiso 1 1 calc R U . . .
C29 C 0.8437(7) 0.9727(3) -0.0194(4) 0.060(2) Uani 1 1 d . . . . .
H29 H 0.8957 1.0032 -0.0268 0.072 Uiso 1 1 calc R U . . .
C30 C 0.7732(8) 0.3968(3) 0.2086(4) 0.059(2) Uani 1 1 d . . . . .
C31 C 1.1191(7) 0.6369(3) 0.2321(3) 0.052(2) Uani 1 1 d . . . . .
C32 C 0.6868(7) 0.0123(3) 0.4681(4) 0.056(2) Uani 1 1 d . . . . .
H32 H 0.6244 -0.0140 0.4892 0.067 Uiso 1 1 calc R U . . .
C33 C 0.2246(9) 0.1455(4) 0.5930(3) 0.063(2) Uani 1 1 d . . . . .
H33 H 0.2003 0.1084 0.5950 0.076 Uiso 1 1 calc R U . . .
C34 C 0.8124(7) 0.0707(4) 0.3957(3) 0.056(2) Uani 1 1 d . . . . .
H34 H 0.8526 0.0919 0.3576 0.067 Uiso 1 1 calc R U . . .
C35 C 0.8167(8) 0.6734(3) 0.0745(4) 0.068(3) Uani 1 1 d . . . . .
H35 H 0.7609 0.7119 0.0615 0.082 Uiso 1 1 calc R U . . .
C36 C 0.1834(8) 0.1340(4) 0.3592(4) 0.069(2) Uani 1 1 d . . . . .
H36 H 0.1717 0.0953 0.3897 0.082 Uiso 1 1 calc R U . . .
C37 C 0.6549(9) 0.3914(4) 0.1974(4) 0.069(3) Uani 1 1 d . . . . .
H37 H 0.6125 0.4246 0.1678 0.082 Uiso 1 1 calc R U . . .
C38 C 1.3646(8) 0.8118(5) -0.0248(4) 0.070(3) Uani 1 1 d . . . . .
H38 H 1.3316 0.8319 -0.0611 0.084 Uiso 1 1 calc R U . . .
C39 C 0.3333(9) 0.1500(4) 0.6119(3) 0.064(3) Uani 1 1 d . . . . .
H39 H 0.3958 0.1162 0.6300 0.077 Uiso 1 1 calc R U . . .
C40 C 1.3969(8) 0.8410(4) 0.0066(4) 0.068(3) Uani 1 1 d . . . . .
H40 H 1.3871 0.8847 -0.0034 0.082 Uiso 1 1 calc R U . . .
C41 C 0.8605(8) 0.9315(4) -0.0489(3) 0.062(3) Uani 1 1 d . . . . .
H41 H 0.9256 0.9287 -0.0802 0.075 Uiso 1 1 calc R U . . .
C42 C 0.3604(8) 0.4757(3) 0.3716(4) 0.0582(11) Uani 1 1 d . U . . .
H42 H 0.3615 0.4996 0.3945 0.070 Uiso 1 1 calc R U . . .
C43 C 1.4388(8) 0.7391(5) 0.0549(4) 0.079(3) Uani 1 1 d . . . . .
H43 H 1.4649 0.7005 0.0844 0.095 Uiso 1 1 calc R U . . .
C44 C 0.2710(9) 0.1417(4) 0.3127(4) 0.069(2) Uani 1 1 d . . . . .
H44 H 0.3326 0.1097 0.3043 0.083 Uiso 1 1 calc R U . . .
C45 C 0.6893(7) 0.9145(4) 0.0181(3) 0.059(2) Uani 1 1 d . . . . .
H45 H 0.6145 0.8984 0.0411 0.070 Uiso 1 1 calc R U . . .
C46 C 0.4025(8) 0.4981(3) 0.3118(3) 0.0551(10) Uani 1 1 d . U . . .
C47 C 1.4440(8) 0.7984(5) 0.0533(4) 0.076(3) Uani 1 1 d . . . . .
H47 H 1.4766 0.8067 0.0815 0.091 Uiso 1 1 calc R U . . .
C48 C 1.0256(9) 0.6180(3) 0.0850(4) 0.066(3) Uani 1 1 d . . . . .
H48 H 1.1157 0.6172 0.0791 0.079 Uiso 1 1 calc R U . . .
C49 C 0.7819(10) 0.5061(4) 0.1473(4) 0.080(3) Uani 1 1 d . . . . .
H49 H 0.6956 0.5105 0.1413 0.096 Uiso 1 1 calc R U . . .
C50 C 1.1534(8) 0.8655(4) 0.2352(3) 0.075(2) Uani 1 1 d . . . . .
H50 H 1.2435 0.8522 0.2314 0.090 Uiso 1 1 calc R U . . .
C51 C 0.9606(10) 0.9210(4) 0.2228(4) 0.083(3) Uani 1 1 d . . . . .
H51 H 0.8932 0.9540 0.2085 0.100 Uiso 1 1 calc R U . . .
C52 C 0.6307(8) 0.3508(4) 0.4288(5) 0.076(3) Uani 1 1 d . . . . .
H52 H 0.5405 0.3552 0.4400 0.092 Uiso 1 1 calc R U . . .
C53 C 1.0333(9) 0.5250(4) 0.2888(4) 0.071(3) Uani 1 1 d . . . . .
C54 C 0.8363(9) 0.3459(4) 0.2493(4) 0.073(3) Uani 1 1 d . . . . .
H54 H 0.9182 0.3478 0.2563 0.088 Uiso 1 1 calc R U . . .
C55 C 0.8445(8) 0.5631(3) 0.1194(4) 0.064(2) Uani 1 1 d . . . . .
C56 C 1.0886(10) 0.9211(4) 0.2018(3) 0.072(2) Uani 1 1 d . . . . .
H56 H 1.1255 0.9534 0.1701 0.086 Uiso 1 1 calc R U . . .
C57 C 1.0611(11) 0.8327(4) 0.2756(3) 0.080(3) Uani 1 1 d . . . . .
H57 H 1.0785 0.7926 0.3046 0.096 Uiso 1 1 calc R U . . .
C58 C 0.7670(10) 0.6195(4) 0.0984(5) 0.083(3) Uani 1 1 d . . . . .
H58 H 0.6776 0.6208 0.1006 0.100 Uiso 1 1 calc R U . . .
C59 C 0.7629(8) 0.8954(4) -0.0234(3) 0.064(2) Uani 1 1 d . . . . .
H59 H 0.7509 0.8626 -0.0339 0.077 Uiso 1 1 calc R U . . .
C60 C 0.3506(9) 0.4076(4) 0.3068(4) 0.0683(13) Uani 1 1 d . U . . .
H60 H 0.3465 0.3842 0.2840 0.082 Uiso 1 1 calc R U . . .
C61 C 1.3876(8) 0.7478(4) 0.0049(4) 0.072(3) Uani 1 1 d . . . . .
H61 H 1.3717 0.7164 -0.0065 0.086 Uiso 1 1 calc R U . . .
C62 C 0.8326(10) 0.4527(4) 0.1779(4) 0.074(3) Uani 1 1 d . . . . .
H62 H 0.9206 0.4483 0.1814 0.088 Uiso 1 1 calc R U . . .
C63 C 0.2584(9) 0.2039(5) 0.2784(3) 0.083(3) Uani 1 1 d . . . . .
H63 H 0.3099 0.2223 0.2424 0.099 Uiso 1 1 calc R U . . .
C64 C 0.9461(9) 0.8654(5) 0.2678(3) 0.075(3) Uani 1 1 d . . . . .
H64 H 0.8672 0.8527 0.2895 0.090 Uiso 1 1 calc R U . . .
C65 C 0.3927(10) 0.4638(4) 0.2793(4) 0.0791(12) Uani 1 1 d . U . . .
H65 H 0.4152 0.4792 0.2379 0.095 Uiso 1 1 calc R U . . .
C66 C 0.8774(10) 0.4562(4) 0.3521(5) 0.093(4) Uani 1 1 d . . . . .
H66 H 0.8269 0.4927 0.3570 0.112 Uiso 1 1 calc R U . . .
C67 C 0.4554(9) 0.5572(4) 0.2820(4) 0.0703(11) Uani 1 1 d . U . . .
H67 H 0.4537 0.5763 0.2409 0.084 Uiso 1 1 calc R U . . .
C68 C 0.5042(9) 0.5858(4) 0.3065(4) 0.0763(13) Uani 1 1 d . U . . .
H68 H 0.4993 0.5690 0.3479 0.092 Uiso 1 1 calc R U . . .
C69 C 0.9830(10) 0.4621(4) 0.3204(4) 0.084(3) Uani 1 1 d . . . . .
H69 H 1.0353 0.4260 0.3154 0.101 Uiso 1 1 calc R U . . .
C70 C 0.9759(10) 0.5621(4) 0.1102(4) 0.077(3) Uani 1 1 d . . . . .
H70 H 1.0321 0.5236 0.1209 0.093 Uiso 1 1 calc R U . . .
C71 C 0.6900(9) 0.4035(4) 0.4003(5) 0.097(4) Uani 1 1 d . . . . .
H71 H 0.6403 0.4437 0.3926 0.116 Uiso 1 1 calc R U . . .
C72 C 0.1137(8) 0.1889(5) 0.3568(4) 0.086(3) Uani 1 1 d . . . . .
H72 H 0.0449 0.1962 0.3851 0.104 Uiso 1 1 calc R U . . .
C73 C 1.0405(10) 0.6269(5) 0.2830(4) 0.092(3) Uani 1 1 d . . . . .
H73 H 1.0153 0.6584 0.2996 0.111 Uiso 1 1 calc R U . . .
C74 C 1.1167(10) 0.5339(4) 0.2383(4) 0.083(3) Uani 1 1 d . . . . .
H74 H 1.1448 0.5017 0.2227 0.100 Uiso 1 1 calc R U . . .
C75 C 1.1587(10) 0.5893(4) 0.2105(4) 0.078(3) Uani 1 1 d . . . . .
H75 H 1.2169 0.5955 0.1754 0.093 Uiso 1 1 calc R U . . .
C76 C 0.1607(9) 0.2337(4) 0.3048(4) 0.079(2) Uani 1 1 d . U . . .
H76 H 0.1291 0.2770 0.2909 0.095 Uiso 1 1 calc R U . . .
C77 C 0.9968(11) 0.5706(4) 0.3109(5) 0.096(3) Uani 1 1 d . . . . .
H77 H 0.9397 0.5639 0.3465 0.115 Uiso 1 1 calc R U . . .
C78 C 0.6381(9) 0.6585(4) 0.3041(4) 0.0880(11) Uani 1 1 d . U . . .
H78 H 0.6420 0.6364 0.3447 0.106 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8125(2) 1.04054(8) 0.10623(8) 0.0548(5) Uani 1 1 d . . . . .
Cl2 Cl 0.54121(18) 0.00639(7) 0.62984(7) 0.0463(4) Uani 1 1 d . . . . .
O21 O 0.4090(5) 0.8938(2) 0.1283(3) 0.0671(16) Uani 1 1 d . U . . .
N4 N 0.4627(6) 0.9686(3) 0.1524(3) 0.0581(17) Uani 1 1 d D U . . .
C79 C 0.4047(7) 0.9482(4) 0.1206(3) 0.061(2) Uani 1 1 d D U . . .
H79 H 0.3584 0.9786 0.0906 0.073 Uiso 1 1 calc R U . . .
C80 C 0.4480(10) 1.0354(4) 0.1423(5) 0.089(3) Uani 1 1 d D U . . .
H80A H 0.4186 1.0601 0.1042 0.134 Uiso 1 1 calc R U . . .
H80B H 0.5307 1.0458 0.1428 0.134 Uiso 1 1 calc R U . . .
H80C H 0.3850 1.0449 0.1732 0.134 Uiso 1 1 calc R U . . .
C81 C 0.5506(11) 0.9244(5) 0.1943(5) 0.126(4) Uani 1 1 d D U . . .
H81A H 0.5010 0.9064 0.2328 0.188 Uiso 1 1 calc R U . . .
H81B H 0.6135 0.9465 0.1979 0.188 Uiso 1 1 calc R U . . .
H81C H 0.5952 0.8911 0.1800 0.188 Uiso 1 1 calc R U . . .
N5 N 1.2198(8) 0.3457(4) 0.1051(4) 0.079(4) Uani 0.5 1 d D U P . .
C86 C 1.3098(14) 0.3068(6) 0.0738(6) 0.079(5) Uani 0.5 1 d D U P . .
H86A H 1.3979 0.3043 0.0800 0.119 Uiso 0.5 1 calc R U P . .
H86B H 1.3032 0.3259 0.0318 0.119 Uiso 0.5 1 calc R U P . .
H86C H 1.2872 0.2649 0.0891 0.119 Uiso 0.5 1 calc R U P . .
O23 O 1.1919(12) 0.3931(6) 0.1671(5) 0.104(5) Uani 0.5 1 d D U P . .
C85 C 1.2746(11) 0.3645(5) 0.1439(4) 0.089(5) Uani 0.5 1 d D U P . .
H85 H 1.3623 0.3551 0.1494 0.107 Uiso 0.5 1 calc R U P . .
C87 C 1.0887(10) 0.3724(10) 0.0858(8) 0.106(6) Uani 0.5 1 d D U P . .
H87A H 1.0683 0.3478 0.0659 0.160 Uiso 0.5 1 calc R U P . .
H87B H 1.0883 0.4156 0.0589 0.160 Uiso 0.5 1 calc R U P . .
H87C H 1.0245 0.3709 0.1202 0.160 Uiso 0.5 1 calc R U P . .
O22 O 1.0108(5) 0.1402(3) 0.5077(3) 0.0692(17) Uani 1 1 d . U . . .
N2 N 0.9025(6) 0.0825(2) 0.5933(2) 0.0533(16) Uani 1 1 d D U . . .
C83 C 0.8902(9) 0.0190(3) 0.6358(4) 0.069(2) Uani 1 1 d D U . . .
H83A H 0.9421 -0.0115 0.6194 0.103 Uiso 1 1 calc R U . . .
H83B H 0.8001 0.0133 0.6440 0.103 Uiso 1 1 calc R U . . .
H83C H 0.9202 0.0134 0.6722 0.103 Uiso 1 1 calc R U . . .
C82 C 0.9933(7) 0.0918(4) 0.5446(3) 0.056(2) Uani 1 1 d D U . . .
H82 H 1.0476 0.0559 0.5402 0.067 Uiso 1 1 calc R U . . .
C84 C 0.8126(12) 0.1367(4) 0.6032(5) 0.140(5) Uani 1 1 d D U . . .
H84A H 0.7245 0.1328 0.6025 0.210 Uiso 1 1 calc R U . . .
H84B H 0.8346 0.1753 0.5722 0.210 Uiso 1 1 calc R U . . .
H84C H 0.8200 0.1373 0.6413 0.210 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 Zr2 3.3526(8) . ?
Zr1 Zr3 3.3515(8) . ?
Zr1 O1 2.085(4) . ?
Zr1 O3 2.128(4) . ?
Zr1 O5 2.118(4) . ?
Zr1 O6 2.181(4) . ?
Zr1 O10 2.192(4) . ?
Zr1 C15 2.536(6) . ?
Zr1 C20 2.551(7) . ?
Zr1 C27 2.552(7) . ?
Zr1 C32 2.526(6) . ?
Zr1 C34 2.519(7) . ?
Zr2 Zr3 3.3572(9) . ?
Zr2 O1 2.077(4) . ?
Zr2 O3 2.134(4) . ?
Zr2 O4 2.132(4) . ?
Zr2 O14 2.189(4) . ?
Zr2 O15 2.203(4) . ?
Zr2 C14 2.534(8) . ?
Zr2 C23 2.518(7) . ?
Zr2 C25 2.554(7) . ?
Zr2 C33 2.493(7) . ?
Zr2 C39 2.533(7) . ?
Zr3 O1 2.074(4) . ?
Zr3 O4 2.122(4) . ?
Zr3 O5 2.120(4) . ?
Zr3 O9 2.200(4) . ?
Zr3 O19 2.200(4) . ?
Zr3 C36 2.512(8) . ?
Zr3 C44 2.523(8) . ?
Zr3 C63 2.536(8) . ?
Zr3 C72 2.510(8) . ?
Zr3 C76 2.537(9) . ?
Zr4 Zr5 3.3512(9) . ?
Zr4 Zr6 3.3516(9) . ?
Zr4 O2 2.088(4) . ?
Zr4 O7 2.128(5) . ?
Zr4 O8 2.119(4) . ?
Zr4 O11 2.186(4) . ?
Zr4 O12 2.185(4) . ?
Zr4 C28 2.532(7) . ?
Zr4 C29 2.538(7) . ?
Zr4 C41 2.541(7) . ?
Zr4 C45 2.550(7) . ?
Zr4 C59 2.528(7) . ?
Zr5 Zr6 3.3461(9) . ?
Zr5 O2 2.073(4) . ?
Zr5 O7 2.131(4) . ?
Zr5 O16 2.129(4) . ?
Zr5 O18 2.190(4) . ?
Zr5 O20 2.183(4) . ?
Zr5 C50 2.495(8) . ?
Zr5 C51 2.544(9) . ?
Zr5 C56 2.497(8) . ?
Zr5 C57 2.526(8) . ?
Zr5 C64 2.556(8) . ?
Zr6 O2 2.073(4) . ?
Zr6 O8 2.119(4) . ?
Zr6 O13 2.216(5) . ?
Zr6 O16 2.119(4) . ?
Zr6 O17 2.208(4) . ?
Zr6 C38 2.542(8) . ?
Zr6 C40 2.505(8) . ?
Zr6 C43 2.556(8) . ?
Zr6 C47 2.530(8) . ?
Zr6 C61 2.566(8) . ?
O3 H3 0.9500 . ?
O4 H4 0.9500 . ?
O5 H5 0.9500 . ?
O6 C2 1.259(7) . ?
O7 H7 0.9500 . ?
O8 H8 0.9500 . ?
O9 C2 1.261(8) . ?
O10 C3 1.266(8) . ?
O11 C4 1.279(8) . ?
O12 C6 1.275(8) . ?
O13 C6 1.250(8) . ?
O14 C21 1.266(8) . ?
O15 C3 1.257(7) . ?
O16 H16 0.9500 . ?
O17 C19 1.256(8) . ?
O18 C4 1.266(8) . ?
O19 C21 1.252(8) . ?
O20 C19 1.278(9) . ?
C1 C3 1.469(9) . ?
C1 C7 1.366(10) . ?
C1 C52 1.388(10) . ?
C2 C5 1.483(8) . ?
C4 C9 1.472(9) . ?
C5 C16 1.363(9) . ?
C5 C17 1.406(11) . ?
C6 C8 1.491(9) . ?
C7 H7A 0.9500 . ?
C7 C22 1.373(10) . ?
C8 C35 1.374(11) . ?
C8 C48 1.359(10) . ?
C9 C10 1.362(12) . ?
C9 C13 1.370(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(11) . ?
C12 C68 1.458(11) . ?
C12 C78 1.378(13) . ?
C13 H13 0.9500 . ?
C13 C78 1.397(12) . ?
C14 H14 0.9500 . ?
C14 C23 1.380(12) . ?
C14 C25 1.338(12) . ?
C15 H15 0.9500 . ?
C15 C27 1.389(10) . ?
C15 C34 1.356(11) . ?
C16 H16A 0.9500 . ?
C16 C37 1.394(10) . ?
C17 H17 0.9500 . ?
C17 C54 1.388(10) . ?
C18 C21 1.488(9) . ?
C18 C24 1.382(11) . ?
C18 C60 1.360(10) . ?
C19 C31 1.503(9) . ?
C20 H20 0.9500 . ?
C20 C32 1.395(11) . ?
C20 C34 1.360(11) . ?
C22 H22 0.9500 . ?
C22 C26 1.393(11) . ?
C23 H23 0.9500 . ?
C23 C33 1.365(11) . ?
C24 H24 0.9500 . ?
C24 C42 1.372(10) . ?
C25 H25 0.9500 . ?
C25 C39 1.357(12) . ?
C26 C66 1.486(11) . ?
C26 C71 1.412(13) . ?
C27 H27 0.9500 . ?
C27 C32 1.417(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(11) . ?
C28 C45 1.365(12) . ?
C29 H29 0.9500 . ?
C29 C41 1.395(12) . ?
C30 C37 1.403(13) . ?
C30 C54 1.385(11) . ?
C30 C62 1.458(11) . ?
C31 C73 1.343(12) . ?
C31 C75 1.381(13) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C39 1.391(13) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C58 1.358(11) . ?
C36 H36 0.9500 . ?
C36 C44 1.318(12) . ?
C36 C72 1.333(13) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C40 1.362(14) . ?
C38 C61 1.391(12) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C47 1.317(12) . ?
C41 H41 0.9500 . ?
C41 C59 1.393(12) . ?
C42 H42 0.9500 . ?
C42 C46 1.390(11) . ?
C43 H43 0.9500 . ?
C43 C47 1.399(14) . ?
C43 C61 1.396(14) . ?
C44 H44 0.9500 . ?
C44 C63 1.375(12) . ?
C45 H45 0.9500 . ?
C45 C59 1.334(12) . ?
C46 C65 1.385(12) . ?
C46 C67 1.482(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C70 1.397(11) . ?
C49 H49 0.9500 . ?
C49 C55 1.495(11) . ?
C49 C62 1.263(12) . ?
C50 H50 0.9500 . ?
C50 C56 1.376(12) . ?
C50 C57 1.389(12) . ?
C51 H51 0.9500 . ?
C51 C56 1.373(14) . ?
C51 C64 1.374(12) . ?
C52 H52 0.9500 . ?
C52 C71 1.394(11) . ?
C53 C69 1.546(12) . ?
C53 C74 1.363(13) . ?
C53 C77 1.345(14) . ?
C54 H54 0.9500 . ?
C55 C58 1.376(12) . ?
C55 C70 1.386(13) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C57 C64 1.317(13) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C60 C65 1.368(11) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C76 1.338(13) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C66 C69 1.248(13) . ?
C67 H67 0.9500 . ?
C67 C68 1.313(13) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C72 C76 1.401(12) . ?
C73 H73 0.9500 . ?
C73 C77 1.379(12) . ?
C74 H74 0.9500 . ?
C74 C75 1.351(11) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
O21 C79 1.214(9) . ?
N4 C79 1.378(9) . ?
N4 C80 1.476(9) . ?
N4 C81 1.487(10) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
N5 C86 1.502(9) . ?
N5 C85 1.473(9) . ?
N5 C87 1.511(9) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O23 C85 1.190(9) . ?
C85 H85 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
O22 C82 1.182(9) . ?
N2 C83 1.478(8) . ?
N2 C82 1.373(8) . ?
N2 C84 1.496(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C82 H82 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zr3 Zr1 Zr2 60.101(18) . . ?
O1 Zr1 Zr2 36.27(10) . . ?
O1 Zr1 Zr3 36.19(11) . . ?
O1 Zr1 O3 73.84(14) . . ?
O1 Zr1 O5 73.27(15) . . ?
O1 Zr1 O6 78.07(15) . . ?
O1 Zr1 O10 79.31(16) . . ?
O1 Zr1 C15 153.1(2) . . ?
O1 Zr1 C20 151.3(2) . . ?
O1 Zr1 C27 153.0(2) . . ?
O1 Zr1 C32 152.2(2) . . ?
O1 Zr1 C34 152.25(19) . . ?
O3 Zr1 Zr2 38.19(10) . . ?
O3 Zr1 Zr3 86.68(11) . . ?
O3 Zr1 O6 150.92(15) . . ?
O3 Zr1 O10 84.59(16) . . ?
O3 Zr1 C15 109.3(2) . . ?
O3 Zr1 C20 117.7(2) . . ?
O3 Zr1 C27 81.87(19) . . ?
O3 Zr1 C32 86.8(2) . . ?
O3 Zr1 C34 133.60(19) . . ?
O5 Zr1 Zr2 86.04(11) . . ?
O5 Zr1 Zr3 37.76(10) . . ?
O5 Zr1 O3 92.73(15) . . ?
O5 Zr1 O6 86.24(16) . . ?
O5 Zr1 O10 152.07(15) . . ?
O5 Zr1 C15 131.8(2) . . ?
O5 Zr1 C20 79.8(2) . . ?
O5 Zr1 C27 120.4(2) . . ?
O5 Zr1 C32 88.3(2) . . ?
O5 Zr1 C34 104.6(2) . . ?
O6 Zr1 Zr2 112.87(11) . . ?
O6 Zr1 Zr3 74.81(11) . . ?
O6 Zr1 O10 82.96(16) . . ?
O6 Zr1 C15 92.5(2) . . ?
O6 Zr1 C20 90.8(2) . . ?
O6 Zr1 C27 123.4(2) . . ?
O6 Zr1 C32 122.2(2) . . ?
O6 Zr1 C34 74.2(2) . . ?
O10 Zr1 Zr2 74.70(11) . . ?
O10 Zr1 Zr3 114.33(11) . . ?
O10 Zr1 C15 74.5(2) . . ?
O10 Zr1 C20 125.9(2) . . ?
O10 Zr1 C27 86.8(2) . . ?
O10 Zr1 C32 119.2(2) . . ?
O10 Zr1 C34 97.1(2) . . ?
C15 Zr1 Zr2 136.81(19) . . ?
C15 Zr1 Zr3 162.86(18) . . ?
C15 Zr1 C20 52.1(2) . . ?
C15 Zr1 C27 31.7(2) . . ?
C20 Zr1 Zr2 151.55(18) . . ?
C20 Zr1 Zr3 115.50(18) . . ?
C20 Zr1 C27 53.0(3) . . ?
C27 Zr1 Zr2 117.55(17) . . ?
C27 Zr1 Zr3 154.89(18) . . ?
C32 Zr1 Zr2 124.05(18) . . ?
C32 Zr1 Zr3 125.03(19) . . ?
C32 Zr1 C15 52.5(2) . . ?
C32 Zr1 C20 31.9(3) . . ?
C32 Zr1 C27 32.4(3) . . ?
C34 Zr1 Zr2 167.9(2) . . ?
C34 Zr1 Zr3 132.0(2) . . ?
C34 Zr1 C15 31.1(3) . . ?
C34 Zr1 C20 31.1(3) . . ?
C34 Zr1 C27 52.1(2) . . ?
C34 Zr1 C32 52.0(2) . . ?
Zr1 Zr2 Zr3 59.932(18) . . ?
O1 Zr2 Zr1 36.43(10) . . ?
O1 Zr2 Zr3 35.99(11) . . ?
O1 Zr2 O3 73.87(14) . . ?
O1 Zr2 O4 73.00(16) . . ?
O1 Zr2 O14 80.16(15) . . ?
O1 Zr2 O15 77.76(16) . . ?
O1 Zr2 C14 153.7(2) . . ?
O1 Zr2 C23 152.2(2) . . ?
O1 Zr2 C25 153.6(2) . . ?
O1 Zr2 C33 151.2(2) . . ?
O1 Zr2 C39 152.4(2) . . ?
O3 Zr2 Zr1 38.05(10) . . ?
O3 Zr2 Zr3 86.43(11) . . ?
O3 Zr2 O14 153.57(15) . . ?
O3 Zr2 O15 87.33(16) . . ?
O3 Zr2 C14 130.4(2) . . ?
O3 Zr2 C23 120.9(2) . . ?
O3 Zr2 C25 103.1(2) . . ?
O3 Zr2 C33 89.4(2) . . ?
O3 Zr2 C39 79.5(2) . . ?
O4 Zr2 Zr1 85.30(11) . . ?
O4 Zr2 Zr3 37.79(10) . . ?
O4 Zr2 O3 91.71(16) . . ?
O4 Zr2 O14 85.26(17) . . ?
O4 Zr2 O15 149.79(15) . . ?
O4 Zr2 C14 111.1(3) . . ?
O4 Zr2 C23 82.6(2) . . ?
O4 Zr2 C25 133.3(2) . . ?
O4 Zr2 C33 84.5(2) . . ?
O4 Zr2 C39 115.1(3) . . ?
O14 Zr2 Zr1 115.53(12) . . ?
O14 Zr2 Zr3 75.13(13) . . ?
O14 Zr2 O15 82.42(16) . . ?
O14 Zr2 C14 74.4(2) . . ?
O14 Zr2 C23 84.8(2) . . ?
O14 Zr2 C25 97.9(2) . . ?
O14 Zr2 C33 116.4(2) . . ?
O14 Zr2 C39 125.5(2) . . ?
O15 Zr2 Zr1 75.46(11) . . ?
O15 Zr2 Zr3 112.09(11) . . ?
O15 Zr2 C14 92.0(3) . . ?
O15 Zr2 C23 123.4(2) . . ?
O15 Zr2 C25 75.9(2) . . ?
O15 Zr2 C33 125.6(2) . . ?
O15 Zr2 C39 94.4(3) . . ?
C14 Zr2 Zr1 162.1(2) . . ?
C14 Zr2 Zr3 137.9(2) . . ?
C14 Zr2 C25 30.5(3) . . ?
C23 Zr2 Zr1 155.3(2) . . ?
C23 Zr2 Zr3 117.2(2) . . ?
C23 Zr2 C14 31.7(3) . . ?
C23 Zr2 C25 51.7(3) . . ?
C23 Zr2 C39 52.1(3) . . ?
C25 Zr2 Zr1 131.87(19) . . ?
C25 Zr2 Zr3 168.08(19) . . ?
C33 Zr2 Zr1 125.84(19) . . ?
C33 Zr2 Zr3 121.8(2) . . ?
C33 Zr2 C14 52.2(3) . . ?
C33 Zr2 C23 31.6(3) . . ?
C33 Zr2 C25 52.2(3) . . ?
C33 Zr2 C39 32.1(3) . . ?
C39 Zr2 Zr1 116.12(19) . . ?
C39 Zr2 Zr3 149.4(2) . . ?
C39 Zr2 C14 51.2(3) . . ?
C39 Zr2 C25 30.9(3) . . ?
Zr1 Zr3 Zr2 59.967(18) . . ?
O1 Zr3 Zr1 36.42(10) . . ?
O1 Zr3 Zr2 36.06(10) . . ?
O1 Zr3 O4 73.29(15) . . ?
O1 Zr3 O5 73.47(15) . . ?
O1 Zr3 O9 78.13(16) . . ?
O1 Zr3 O19 79.68(16) . . ?
O1 Zr3 C36 151.2(2) . . ?
O1 Zr3 C44 152.0(2) . . ?
O1 Zr3 C63 153.9(2) . . ?
O1 Zr3 C72 152.5(2) . . ?
O1 Zr3 C76 154.5(2) . . ?
O4 Zr3 Zr1 85.49(11) . . ?
O4 Zr3 Zr2 38.01(12) . . ?
O4 Zr3 O9 150.65(17) . . ?
O4 Zr3 O19 85.58(16) . . ?
O4 Zr3 C36 86.7(2) . . ?
O4 Zr3 C44 116.1(2) . . ?
O4 Zr3 C63 132.5(2) . . ?
O4 Zr3 C72 80.9(2) . . ?
O4 Zr3 C76 108.3(3) . . ?
O5 Zr3 Zr1 37.72(11) . . ?
O5 Zr3 Zr2 85.90(11) . . ?
O5 Zr3 O4 91.25(15) . . ?
O5 Zr3 O9 86.90(15) . . ?
O5 Zr3 O19 152.71(17) . . ?
O5 Zr3 C36 86.8(2) . . ?
O5 Zr3 C44 79.9(2) . . ?
O5 Zr3 C63 105.5(3) . . ?
O5 Zr3 C72 117.0(3) . . ?
O5 Zr3 C76 131.1(2) . . ?
O9 Zr3 Zr1 75.25(11) . . ?
O9 Zr3 Zr2 112.70(12) . . ?
O9 Zr3 O19 82.87(17) . . ?
O9 Zr3 C36 122.4(2) . . ?
O9 Zr3 C44 92.4(2) . . ?
O9 Zr3 C63 75.8(2) . . ?
O9 Zr3 C72 125.7(2) . . ?
O9 Zr3 C76 94.7(3) . . ?
O19 Zr3 Zr1 115.00(12) . . ?
O19 Zr3 Zr2 74.98(12) . . ?
O19 Zr3 C36 119.9(2) . . ?
O19 Zr3 C44 125.7(2) . . ?
O19 Zr3 C63 96.5(3) . . ?
O19 Zr3 C72 89.3(3) . . ?
O19 Zr3 C76 75.1(2) . . ?
C36 Zr3 Zr1 123.55(19) . . ?
C36 Zr3 Zr2 123.80(19) . . ?
C36 Zr3 C44 30.4(3) . . ?
C36 Zr3 C63 51.4(3) . . ?
C36 Zr3 C76 51.7(3) . . ?
C44 Zr3 Zr1 115.8(2) . . ?
C44 Zr3 Zr2 150.5(2) . . ?
C44 Zr3 C63 31.6(3) . . ?
C44 Zr3 C76 51.3(3) . . ?
C63 Zr3 Zr1 133.5(2) . . ?
C63 Zr3 Zr2 166.5(2) . . ?
C63 Zr3 C76 30.6(3) . . ?
C72 Zr3 Zr1 151.2(2) . . ?
C72 Zr3 Zr2 116.8(2) . . ?
C72 Zr3 C36 30.8(3) . . ?
C72 Zr3 C44 51.0(3) . . ?
C72 Zr3 C63 51.8(3) . . ?
C72 Zr3 C76 32.2(3) . . ?
C76 Zr3 Zr1 164.1(2) . . ?
C76 Zr3 Zr2 136.0(2) . . ?
Zr5 Zr4 Zr6 59.895(19) . . ?
O2 Zr4 Zr5 36.19(11) . . ?
O2 Zr4 Zr6 36.18(10) . . ?
O2 Zr4 O7 73.75(16) . . ?
O2 Zr4 O8 73.16(14) . . ?
O2 Zr4 O11 78.62(15) . . ?
O2 Zr4 O12 79.27(16) . . ?
O2 Zr4 C28 153.0(2) . . ?
O2 Zr4 C29 151.8(2) . . ?
O2 Zr4 C41 151.7(2) . . ?
O2 Zr4 C45 153.88(19) . . ?
O2 Zr4 C59 152.8(2) . . ?
O7 Zr4 Zr5 38.13(10) . . ?
O7 Zr4 Zr6 86.57(11) . . ?
O7 Zr4 O11 85.38(17) . . ?
O7 Zr4 O12 152.39(15) . . ?
O7 Zr4 C28 81.3(2) . . ?
O7 Zr4 C29 86.8(2) . . ?
O7 Zr4 C41 117.9(3) . . ?
O7 Zr4 C45 107.6(2) . . ?
O7 Zr4 C59 132.8(2) . . ?
O8 Zr4 Zr5 85.39(11) . . ?
O8 Zr4 Zr6 37.73(10) . . ?
O8 Zr4 O7 92.08(16) . . ?
O8 Zr4 O11 151.20(15) . . ?
O8 Zr4 O12 85.60(16) . . ?
O8 Zr4 C28 118.6(2) . . ?
O8 Zr4 C29 87.7(2) . . ?
O8 Zr4 C41 80.4(2) . . ?
O8 Zr4 C45 131.9(2) . . ?
O8 Zr4 C59 106.7(2) . . ?
O11 Zr4 Zr5 74.96(12) . . ?
O11 Zr4 Zr6 113.48(12) . . ?
O11 Zr4 C28 89.4(2) . . ?
O11 Zr4 C29 120.7(2) . . ?
O11 Zr4 C41 125.9(2) . . ?
O11 Zr4 C45 75.6(2) . . ?
O11 Zr4 C59 95.7(2) . . ?
O12 Zr4 Zr5 114.32(11) . . ?
O12 Zr4 Zr6 74.83(12) . . ?
O12 Zr4 O11 83.65(17) . . ?
O12 Zr4 C28 123.7(2) . . ?
O12 Zr4 C29 120.5(2) . . ?
O12 Zr4 C41 88.9(3) . . ?
O12 Zr4 C45 94.0(2) . . ?
O12 Zr4 C59 73.7(2) . . ?
C28 Zr4 Zr5 117.39(19) . . ?
C28 Zr4 Zr6 153.2(2) . . ?
C28 Zr4 C29 31.4(3) . . ?
C28 Zr4 C41 52.1(3) . . ?
C28 Zr4 C45 31.2(3) . . ?
C29 Zr4 Zr5 123.9(2) . . ?
C29 Zr4 Zr6 124.56(18) . . ?
C29 Zr4 C41 31.9(3) . . ?
C29 Zr4 C45 51.6(2) . . ?
C41 Zr4 Zr5 151.8(2) . . ?
C41 Zr4 Zr6 115.86(18) . . ?
C41 Zr4 C45 51.6(2) . . ?
C45 Zr4 Zr5 135.9(2) . . ?
C45 Zr4 Zr6 164.1(2) . . ?
C59 Zr4 Zr5 166.4(2) . . ?
C59 Zr4 Zr6 133.7(2) . . ?
C59 Zr4 C28 51.6(3) . . ?
C59 Zr4 C29 52.3(3) . . ?
C59 Zr4 C41 31.9(3) . . ?
C59 Zr4 C45 30.4(3) . . ?
Zr6 Zr5 Zr4 60.060(19) . . ?
O2 Zr5 Zr4 36.51(10) . . ?
O2 Zr5 Zr6 36.18(11) . . ?
O2 Zr5 O7 74.02(16) . . ?
O2 Zr5 O16 73.30(16) . . ?
O2 Zr5 O18 79.17(16) . . ?
O2 Zr5 O20 79.17(17) . . ?
O2 Zr5 C50 151.3(2) . . ?
O2 Zr5 C51 153.2(2) . . ?
O2 Zr5 C56 151.0(2) . . ?
O2 Zr5 C57 153.6(2) . . ?
O2 Zr5 C64 153.9(2) . . ?
O7 Zr5 Zr4 38.09(12) . . ?
O7 Zr5 Zr6 86.68(12) . . ?
O7 Zr5 O18 86.13(16) . . ?
O7 Zr5 O20 152.60(18) . . ?
O7 Zr5 C50 120.2(2) . . ?
O7 Zr5 C51 80.2(2) . . ?
O7 Zr5 C56 88.5(2) . . ?
O7 Zr5 C57 130.9(3) . . ?
O7 Zr5 C64 104.6(2) . . ?
O16 Zr5 Zr4 85.37(11) . . ?
O16 Zr5 Zr6 37.92(12) . . ?
O16 Zr5 O7 91.80(15) . . ?
O16 Zr5 O18 151.85(18) . . ?
O16 Zr5 O20 85.80(16) . . ?
O16 Zr5 C50 81.0(2) . . ?
O16 Zr5 C51 115.2(3) . . ?
O16 Zr5 C56 84.7(2) . . ?
O16 Zr5 C57 109.7(3) . . ?
O16 Zr5 C64 132.5(2) . . ?
O18 Zr5 Zr4 75.76(12) . . ?
O18 Zr5 Zr6 113.96(13) . . ?
O18 Zr5 C50 123.9(2) . . ?
O18 Zr5 C51 92.1(3) . . ?
O18 Zr5 C56 123.3(3) . . ?
O18 Zr5 C57 92.4(3) . . ?
O18 Zr5 C64 74.7(2) . . ?
O20 Zr5 Zr4 114.56(13) . . ?
O20 Zr5 Zr6 74.73(13) . . ?
O20 Zr5 O18 83.38(17) . . ?
O20 Zr5 C50 86.4(3) . . ?
O20 Zr5 C51 125.3(2) . . ?
O20 Zr5 C56 118.4(2) . . ?
O20 Zr5 C57 75.0(2) . . ?
O20 Zr5 C64 97.0(2) . . ?
C50 Zr5 Zr4 154.1(2) . . ?
C50 Zr5 Zr6 115.9(2) . . ?
C50 Zr5 C51 52.1(3) . . ?
C50 Zr5 C56 32.0(3) . . ?
C50 Zr5 C57 32.1(3) . . ?
C50 Zr5 C64 52.1(3) . . ?
C51 Zr5 Zr4 116.9(2) . . ?
C51 Zr5 Zr6 149.9(2) . . ?
C51 Zr5 C64 31.3(3) . . ?
C56 Zr5 Zr4 125.02(19) . . ?
C56 Zr5 Zr6 122.0(2) . . ?
C56 Zr5 C51 31.6(3) . . ?
C56 Zr5 C57 52.3(3) . . ?
C56 Zr5 C64 52.4(3) . . ?
C57 Zr5 Zr4 163.2(3) . . ?
C57 Zr5 Zr6 136.6(3) . . ?
C57 Zr5 C51 50.7(3) . . ?
C57 Zr5 C64 30.0(3) . . ?
C64 Zr5 Zr4 133.3(2) . . ?
C64 Zr5 Zr6 166.6(2) . . ?
Zr5 Zr6 Zr4 60.045(19) . . ?
O2 Zr6 Zr4 36.50(10) . . ?
O2 Zr6 Zr5 36.18(12) . . ?
O2 Zr6 O8 73.47(14) . . ?
O2 Zr6 O13 79.18(16) . . ?
O2 Zr6 O16 73.51(16) . . ?
O2 Zr6 O17 79.40(16) . . ?
O2 Zr6 C38 152.5(2) . . ?
O2 Zr6 C40 149.7(2) . . ?
O2 Zr6 C43 154.3(2) . . ?
O2 Zr6 C47 151.5(3) . . ?
O2 Zr6 C61 154.8(2) . . ?
O8 Zr6 Zr4 37.74(10) . . ?
O8 Zr6 Zr5 85.53(11) . . ?
O8 Zr6 O13 86.93(16) . . ?
O8 Zr6 O16 90.49(16) . . ?
O8 Zr6 O17 152.20(16) . . ?
O8 Zr6 C38 80.5(2) . . ?
O8 Zr6 C40 85.6(2) . . ?
O8 Zr6 C43 132.0(2) . . ?
O8 Zr6 C47 115.1(2) . . ?
O8 Zr6 C61 107.0(2) . . ?
O13 Zr6 Zr4 75.57(12) . . ?
O13 Zr6 Zr5 114.02(12) . . ?
O13 Zr6 C38 90.9(3) . . ?
O13 Zr6 C40 122.1(3) . . ?
O13 Zr6 C43 97.0(3) . . ?
O13 Zr6 C47 126.8(3) . . ?
O13 Zr6 C61 75.7(2) . . ?
O16 Zr6 Zr4 85.51(12) . . ?
O16 Zr6 Zr5 38.13(11) . . ?
O16 Zr6 O13 152.14(16) . . ?
O16 Zr6 O17 87.54(17) . . ?
O16 Zr6 C38 116.0(3) . . ?
O16 Zr6 C40 85.3(3) . . ?
O16 Zr6 C43 105.2(3) . . ?
O16 Zr6 C47 79.1(3) . . ?
O16 Zr6 C61 131.2(3) . . ?
O17 Zr6 Zr4 114.49(12) . . ?
O17 Zr6 Zr5 75.91(13) . . ?
O17 Zr6 O13 82.10(18) . . ?
O17 Zr6 C38 124.9(2) . . ?
O17 Zr6 C40 121.8(2) . . ?
O17 Zr6 C43 74.9(2) . . ?
O17 Zr6 C47 91.7(3) . . ?
O17 Zr6 C61 95.0(2) . . ?
C38 Zr6 Zr4 116.3(2) . . ?
C38 Zr6 Zr5 150.7(2) . . ?
C38 Zr6 C43 51.7(3) . . ?
C38 Zr6 C61 31.6(3) . . ?
C40 Zr6 Zr4 122.3(2) . . ?
C40 Zr6 Zr5 122.4(2) . . ?
C40 Zr6 C38 31.3(3) . . ?
C40 Zr6 C43 52.1(3) . . ?
C40 Zr6 C47 30.3(3) . . ?
C40 Zr6 C61 52.5(3) . . ?
C43 Zr6 Zr4 166.4(2) . . ?
C43 Zr6 Zr5 133.4(3) . . ?
C43 Zr6 C61 31.6(3) . . ?
C47 Zr6 Zr4 149.0(2) . . ?
C47 Zr6 Zr5 115.4(2) . . ?
C47 Zr6 C38 50.8(3) . . ?
C47 Zr6 C43 31.9(3) . . ?
C47 Zr6 C61 52.1(3) . . ?
C61 Zr6 Zr4 134.9(2) . . ?
C61 Zr6 Zr5 165.0(2) . . ?
Zr2 O1 Zr1 107.30(16) . . ?
Zr3 O1 Zr1 107.39(18) . . ?
Zr3 O1 Zr2 107.95(17) . . ?
Zr5 O2 Zr4 107.30(18) . . ?
Zr5 O2 Zr6 107.64(18) . . ?
Zr6 O2 Zr4 107.32(16) . . ?
Zr1 O3 Zr2 103.76(15) . . ?
Zr1 O3 H3 128.1 . . ?
Zr2 O3 H3 128.1 . . ?
Zr2 O4 H4 127.9 . . ?
Zr3 O4 Zr2 104.20(17) . . ?
Zr3 O4 H4 127.9 . . ?
Zr1 O5 Zr3 104.53(17) . . ?
Zr1 O5 H5 127.7 . . ?
Zr3 O5 H5 127.7 . . ?
C2 O6 Zr1 129.4(4) . . ?
Zr4 O7 Zr5 103.78(18) . . ?
Zr4 O7 H7 128.1 . . ?
Zr5 O7 H7 128.1 . . ?
Zr4 O8 H8 127.7 . . ?
Zr6 O8 Zr4 104.52(15) . . ?
Zr6 O8 H8 127.7 . . ?
C2 O9 Zr3 128.0(4) . . ?
C3 O10 Zr1 128.6(4) . . ?
C4 O11 Zr4 130.4(4) . . ?
C6 O12 Zr4 128.7(4) . . ?
C6 O13 Zr6 127.2(4) . . ?
C21 O14 Zr2 128.4(4) . . ?
C3 O15 Zr2 128.7(4) . . ?
Zr5 O16 H16 128.0 . . ?
Zr6 O16 Zr5 103.95(18) . . ?
Zr6 O16 H16 128.0 . . ?
C19 O17 Zr6 126.2(4) . . ?
C4 O18 Zr5 129.3(4) . . ?
C21 O19 Zr3 128.7(4) . . ?
C19 O20 Zr5 128.0(4) . . ?
C7 C1 C3 122.1(6) . . ?
C7 C1 C52 118.8(6) . . ?
C52 C1 C3 118.8(6) . . ?
O6 C2 O9 123.5(6) . . ?
O6 C2 C5 117.6(6) . . ?
O9 C2 C5 118.9(5) . . ?
O10 C3 C1 117.2(6) . . ?
O15 C3 O10 123.8(6) . . ?
O15 C3 C1 119.0(6) . . ?
O11 C4 C9 118.3(6) . . ?
O18 C4 O11 123.8(6) . . ?
O18 C4 C9 117.8(6) . . ?
C16 C5 C2 121.0(7) . . ?
C16 C5 C17 119.7(6) . . ?
C17 C5 C2 119.2(6) . . ?
O12 C6 C8 115.6(6) . . ?
O13 C6 O12 123.9(6) . . ?
O13 C6 C8 120.5(6) . . ?
C1 C7 H7A 118.8 . . ?
C1 C7 C22 122.4(7) . . ?
C22 C7 H7A 118.8 . . ?
C35 C8 C6 121.4(6) . . ?
C48 C8 C6 119.7(7) . . ?
C48 C8 C35 118.9(7) . . ?
C10 C9 C4 120.0(7) . . ?
C10 C9 C13 118.5(7) . . ?
C13 C9 C4 121.5(7) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(8) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(9) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C68 122.3(9) . . ?
C78 C12 C11 117.7(8) . . ?
C78 C12 C68 119.9(8) . . ?
C9 C13 H13 119.7 . . ?
C9 C13 C78 120.6(9) . . ?
C78 C13 H13 119.7 . . ?
Zr2 C14 H14 117.3 . . ?
C23 C14 Zr2 73.5(5) . . ?
C23 C14 H14 125.5 . . ?
C25 C14 Zr2 75.6(5) . . ?
C25 C14 H14 125.5 . . ?
C25 C14 C23 108.9(8) . . ?
Zr1 C15 H15 117.7 . . ?
C27 C15 Zr1 74.8(4) . . ?
C27 C15 H15 125.7 . . ?
C34 C15 Zr1 73.8(4) . . ?
C34 C15 H15 125.7 . . ?
C34 C15 C27 108.5(7) . . ?
C5 C16 H16A 119.8 . . ?
C5 C16 C37 120.4(8) . . ?
C37 C16 H16A 119.8 . . ?
C5 C17 H17 120.2 . . ?
C54 C17 C5 119.6(7) . . ?
C54 C17 H17 120.2 . . ?
C24 C18 C21 121.2(6) . . ?
C60 C18 C21 120.8(7) . . ?
C60 C18 C24 117.6(7) . . ?
O17 C19 O20 123.7(6) . . ?
O17 C19 C31 119.3(7) . . ?
O20 C19 C31 117.0(6) . . ?
Zr1 C20 H20 119.1 . . ?
C32 C20 Zr1 73.1(4) . . ?
C32 C20 H20 126.6 . . ?
C34 C20 Zr1 73.1(4) . . ?
C34 C20 H20 126.6 . . ?
C34 C20 C32 106.7(7) . . ?
O14 C21 C18 117.6(6) . . ?
O19 C21 O14 124.2(6) . . ?
O19 C21 C18 118.1(6) . . ?
C7 C22 H22 120.0 . . ?
C7 C22 C26 120.0(8) . . ?
C26 C22 H22 120.0 . . ?
Zr2 C23 H23 117.7 . . ?
C14 C23 Zr2 74.8(4) . . ?
C14 C23 H23 126.3 . . ?
C33 C23 Zr2 73.2(4) . . ?
C33 C23 C14 107.4(8) . . ?
C33 C23 H23 126.3 . . ?
C18 C24 H24 119.4 . . ?
C42 C24 C18 121.1(7) . . ?
C42 C24 H24 119.4 . . ?
Zr2 C25 H25 118.5 . . ?
C14 C25 Zr2 74.0(5) . . ?
C14 C25 H25 125.7 . . ?
C14 C25 C39 108.6(8) . . ?
C39 C25 Zr2 73.7(4) . . ?
C39 C25 H25 125.7 . . ?
C22 C26 C66 125.7(8) . . ?
C22 C26 C71 118.3(7) . . ?
C71 C26 C66 115.9(8) . . ?
Zr1 C27 H27 118.7 . . ?
C15 C27 Zr1 73.5(4) . . ?
C15 C27 H27 127.0 . . ?
C15 C27 C32 105.9(7) . . ?
C32 C27 Zr1 72.8(4) . . ?
C32 C27 H27 127.0 . . ?
Zr4 C28 H28 116.5 . . ?
C29 C28 Zr4 74.6(4) . . ?
C29 C28 H28 125.9 . . ?
C45 C28 Zr4 75.1(4) . . ?
C45 C28 H28 125.9 . . ?
C45 C28 C29 108.2(8) . . ?
Zr4 C29 H29 117.5 . . ?
C28 C29 Zr4 74.1(4) . . ?
C28 C29 H29 126.3 . . ?
C28 C29 C41 107.4(7) . . ?
C41 C29 Zr4 74.2(4) . . ?
C41 C29 H29 126.3 . . ?
C37 C30 C62 122.6(8) . . ?
C54 C30 C37 117.8(7) . . ?
C54 C30 C62 119.5(8) . . ?
C73 C31 C19 120.3(8) . . ?
C73 C31 C75 118.8(8) . . ?
C75 C31 C19 120.8(7) . . ?
Zr1 C32 H32 116.4 . . ?
C20 C32 Zr1 75.0(4) . . ?
C20 C32 C27 108.1(7) . . ?
C20 C32 H32 125.9 . . ?
C27 C32 Zr1 74.8(4) . . ?
C27 C32 H32 125.9 . . ?
Zr2 C33 H33 115.2 . . ?
C23 C33 Zr2 75.2(4) . . ?
C23 C33 H33 126.4 . . ?
C23 C33 C39 107.1(8) . . ?
C39 C33 Zr2 75.5(4) . . ?
C39 C33 H33 126.4 . . ?
Zr1 C34 H34 116.2 . . ?
C15 C34 Zr1 75.1(4) . . ?
C15 C34 C20 110.6(7) . . ?
C15 C34 H34 124.7 . . ?
C20 C34 Zr1 75.7(4) . . ?
C20 C34 H34 124.7 . . ?
C8 C35 H35 119.4 . . ?
C58 C35 C8 121.2(8) . . ?
C58 C35 H35 119.4 . . ?
Zr3 C36 H36 116.8 . . ?
C44 C36 Zr3 75.3(5) . . ?
C44 C36 H36 125.3 . . ?
C44 C36 C72 109.5(8) . . ?
C72 C36 Zr3 74.5(5) . . ?
C72 C36 H36 125.3 . . ?
C16 C37 C30 120.9(7) . . ?
C16 C37 H37 119.6 . . ?
C30 C37 H37 119.6 . . ?
Zr6 C38 H38 118.4 . . ?
C40 C38 Zr6 72.8(5) . . ?
C40 C38 H38 125.4 . . ?
C40 C38 C61 109.2(8) . . ?
C61 C38 Zr6 75.1(5) . . ?
C61 C38 H38 125.4 . . ?
Zr2 C39 H39 118.2 . . ?
C25 C39 Zr2 75.4(4) . . ?
C25 C39 C33 108.0(8) . . ?
C25 C39 H39 126.0 . . ?
C33 C39 Zr2 72.4(4) . . ?
C33 C39 H39 126.0 . . ?
Zr6 C40 H40 114.7 . . ?
C38 C40 Zr6 75.9(5) . . ?
C38 C40 H40 125.7 . . ?
C47 C40 Zr6 75.9(5) . . ?
C47 C40 C38 108.6(9) . . ?
C47 C40 H40 125.7 . . ?
Zr4 C41 H41 117.9 . . ?
C29 C41 Zr4 73.9(4) . . ?
C29 C41 H41 126.8 . . ?
C59 C41 Zr4 73.6(4) . . ?
C59 C41 C29 106.5(7) . . ?
C59 C41 H41 126.8 . . ?
C24 C42 H42 119.8 . . ?
C24 C42 C46 120.4(8) . . ?
C46 C42 H42 119.8 . . ?
Zr6 C43 H43 117.8 . . ?
C47 C43 Zr6 73.0(5) . . ?
C47 C43 H43 126.7 . . ?
C61 C43 Zr6 74.6(5) . . ?
C61 C43 H43 126.7 . . ?
C61 C43 C47 106.5(8) . . ?
Zr3 C44 H44 117.2 . . ?
C36 C44 Zr3 74.3(5) . . ?
C36 C44 H44 125.7 . . ?
C36 C44 C63 108.6(8) . . ?
C63 C44 Zr3 74.7(5) . . ?
C63 C44 H44 125.7 . . ?
Zr4 C45 H45 118.8 . . ?
C28 C45 Zr4 73.7(4) . . ?
C28 C45 H45 125.4 . . ?
C59 C45 Zr4 73.9(5) . . ?
C59 C45 C28 109.3(7) . . ?
C59 C45 H45 125.4 . . ?
C42 C46 C67 122.5(8) . . ?
C65 C46 C42 118.2(7) . . ?
C65 C46 C67 119.3(7) . . ?
Zr6 C47 H47 117.8 . . ?
C40 C47 Zr6 73.8(5) . . ?
C40 C47 C43 109.8(10) . . ?
C40 C47 H47 125.1 . . ?
C43 C47 Zr6 75.1(5) . . ?
C43 C47 H47 125.1 . . ?
C8 C48 H48 119.8 . . ?
C8 C48 C70 120.5(8) . . ?
C70 C48 H48 119.8 . . ?
C55 C49 H49 116.9 . . ?
C62 C49 H49 116.9 . . ?
C62 C49 C55 126.3(10) . . ?
Zr5 C50 H50 116.3 . . ?
C56 C50 Zr5 74.1(5) . . ?
C56 C50 H50 126.8 . . ?
C56 C50 C57 106.4(8) . . ?
C57 C50 Zr5 75.2(5) . . ?
C57 C50 H50 126.8 . . ?
Zr5 C51 H51 119.0 . . ?
C56 C51 Zr5 72.3(5) . . ?
C56 C51 H51 125.7 . . ?
C56 C51 C64 108.7(8) . . ?
C64 C51 Zr5 74.8(5) . . ?
C64 C51 H51 125.7 . . ?
C1 C52 H52 119.9 . . ?
C1 C52 C71 120.3(8) . . ?
C71 C52 H52 119.9 . . ?
C74 C53 C69 119.5(9) . . ?
C77 C53 C69 120.8(9) . . ?
C77 C53 C74 119.7(8) . . ?
C17 C54 H54 119.3 . . ?
C30 C54 C17 121.5(8) . . ?
C30 C54 H54 119.3 . . ?
C58 C55 C49 117.7(8) . . ?
C58 C55 C70 118.2(7) . . ?
C70 C55 C49 123.9(8) . . ?
Zr5 C56 H56 115.8 . . ?
C50 C56 Zr5 73.9(5) . . ?
C50 C56 H56 126.4 . . ?
C51 C56 Zr5 76.1(5) . . ?
C51 C56 C50 107.1(7) . . ?
C51 C56 H56 126.4 . . ?
Zr5 C57 H57 117.9 . . ?
C50 C57 Zr5 72.7(4) . . ?
C50 C57 H57 124.9 . . ?
C64 C57 Zr5 76.2(5) . . ?
C64 C57 C50 110.1(8) . . ?
C64 C57 H57 124.9 . . ?
C35 C58 C55 120.9(9) . . ?
C35 C58 H58 119.5 . . ?
C55 C58 H58 119.5 . . ?
Zr4 C59 H59 116.1 . . ?
C41 C59 Zr4 74.5(4) . . ?
C41 C59 H59 125.7 . . ?
C45 C59 Zr4 75.7(5) . . ?
C45 C59 C41 108.6(8) . . ?
C45 C59 H59 125.7 . . ?
C18 C60 H60 118.7 . . ?
C18 C60 C65 122.7(9) . . ?
C65 C60 H60 118.7 . . ?
Zr6 C61 H61 118.1 . . ?
C38 C61 Zr6 73.3(5) . . ?
C38 C61 C43 105.9(9) . . ?
C38 C61 H61 127.0 . . ?
C43 C61 Zr6 73.8(5) . . ?
C43 C61 H61 127.0 . . ?
C30 C62 H62 115.9 . . ?
C49 C62 C30 128.1(10) . . ?
C49 C62 H62 115.9 . . ?
Zr3 C63 H63 117.4 . . ?
C44 C63 Zr3 73.7(5) . . ?
C44 C63 H63 126.2 . . ?
C76 C63 Zr3 74.8(5) . . ?
C76 C63 C44 107.6(8) . . ?
C76 C63 H63 126.2 . . ?
Zr5 C64 H64 118.2 . . ?
C51 C64 Zr5 73.9(5) . . ?
C51 C64 H64 126.2 . . ?
C57 C64 Zr5 73.8(5) . . ?
C57 C64 C51 107.7(8) . . ?
C57 C64 H64 126.2 . . ?
C46 C65 H65 120.1 . . ?
C60 C65 C46 119.8(8) . . ?
C60 C65 H65 120.1 . . ?
C26 C66 H66 117.1 . . ?
C69 C66 C26 125.8(10) . . ?
C69 C66 H66 117.1 . . ?
C46 C67 H67 116.6 . . ?
C68 C67 C46 126.7(8) . . ?
C68 C67 H67 116.6 . . ?
C12 C68 H68 117.2 . . ?
C67 C68 C12 125.7(9) . . ?
C67 C68 H68 117.2 . . ?
C53 C69 H69 118.2 . . ?
C66 C69 C53 123.6(10) . . ?
C66 C69 H69 118.2 . . ?
C48 C70 H70 120.1 . . ?
C55 C70 C48 119.9(8) . . ?
C55 C70 H70 120.1 . . ?
C26 C71 H71 120.0 . . ?
C52 C71 C26 120.1(8) . . ?
C52 C71 H71 120.0 . . ?
Zr3 C72 H72 116.2 . . ?
C36 C72 Zr3 74.7(5) . . ?
C36 C72 H72 126.4 . . ?
C36 C72 C76 107.2(8) . . ?
C76 C72 Zr3 75.0(5) . . ?
C76 C72 H72 126.4 . . ?
C31 C73 H73 120.3 . . ?
C31 C73 C77 119.4(10) . . ?
C77 C73 H73 120.3 . . ?
C53 C74 H74 120.5 . . ?
C75 C74 C53 119.1(10) . . ?
C75 C74 H74 120.5 . . ?
C31 C75 H75 119.2 . . ?
C74 C75 C31 121.6(9) . . ?
C74 C75 H75 119.2 . . ?
Zr3 C76 H76 118.1 . . ?
C63 C76 Zr3 74.6(5) . . ?
C63 C76 C72 107.1(8) . . ?
C63 C76 H76 126.5 . . ?
C72 C76 Zr3 72.8(5) . . ?
C72 C76 H76 126.5 . . ?
C53 C77 C73 121.3(10) . . ?
C53 C77 H77 119.3 . . ?
C73 C77 H77 119.3 . . ?
C12 C78 C13 120.8(8) . . ?
C12 C78 H78 119.6 . . ?
C13 C78 H78 119.6 . . ?
C79 N4 C80 121.0(6) . . ?
C79 N4 C81 120.7(7) . . ?
C80 N4 C81 118.1(7) . . ?
O21 C79 N4 124.2(7) . . ?
O21 C79 H79 117.9 . . ?
N4 C79 H79 117.9 . . ?
N4 C80 H80A 109.5 . . ?
N4 C80 H80B 109.5 . . ?
N4 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N4 C81 H81A 109.5 . . ?
N4 C81 H81B 109.5 . . ?
N4 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C86 N5 C87 117.2(12) . . ?
C85 N5 C86 116.9(10) . . ?
C85 N5 C87 124.8(12) . . ?
N5 C86 H86A 109.5 . . ?
N5 C86 H86B 109.5 . . ?
N5 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N5 C85 H85 125.3 . . ?
O23 C85 N5 109.4(12) . . ?
O23 C85 H85 125.3 . . ?
N5 C87 H87A 109.5 . . ?
N5 C87 H87B 109.5 . . ?
N5 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 N2 C84 119.1(6) . . ?
C82 N2 C83 120.8(6) . . ?
C82 N2 C84 120.1(7) . . ?
N2 C83 H83A 109.5 . . ?
N2 C83 H83B 109.5 . . ?
N2 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O22 C82 N2 126.4(8) . . ?
O22 C82 H82 116.8 . . ?
N2 C82 H82 116.8 . . ?
N2 C84 H84A 109.5 . . ?
N2 C84 H84B 109.5 . . ?
N2 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

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 O6 C2 O9 -38.4(9) . . . . ?
Zr1 O6 C2 C5 140.5(5) . . . . ?
Zr1 O10 C3 O15 39.8(9) . . . . ?
Zr1 O10 C3 C1 -137.5(5) . . . . ?
Zr1 C15 C27 C32 66.1(5) . . . . ?
Zr1 C15 C34 C20 -68.2(5) . . . . ?
Zr1 C20 C32 C27 -68.1(5) . . . . ?
Zr1 C20 C34 C15 67.8(5) . . . . ?
Zr1 C27 C32 C20 68.2(5) . . . . ?
Zr2 O14 C21 O19 37.4(9) . . . . ?
Zr2 O14 C21 C18 -139.3(5) . . . . ?
Zr2 O15 C3 O10 -32.6(9) . . . . ?
Zr2 O15 C3 C1 144.7(5) . . . . ?
Zr2 C14 C23 C33 66.5(5) . . . . ?
Zr2 C14 C25 C39 -66.1(5) . . . . ?
Zr2 C23 C33 C39 69.4(5) . . . . ?
Zr2 C25 C39 C33 -65.6(5) . . . . ?
Zr2 C33 C39 C25 67.6(5) . . . . ?
Zr3 O9 C2 O6 36.7(9) . . . . ?
Zr3 O9 C2 C5 -142.1(5) . . . . ?
Zr3 O19 C21 O14 -36.3(9) . . . . ?
Zr3 O19 C21 C18 140.4(5) . . . . ?
Zr3 C36 C44 C63 -67.5(6) . . . . ?
Zr3 C36 C72 C76 68.5(6) . . . . ?
Zr3 C44 C63 C76 -67.7(7) . . . . ?
Zr3 C63 C76 C72 -66.1(6) . . . . ?
Zr3 C72 C76 C63 67.4(7) . . . . ?
Zr4 O11 C4 O18 30.5(10) . . . . ?
Zr4 O11 C4 C9 -149.0(5) . . . . ?
Zr4 O12 C6 O13 -40.5(9) . . . . ?
Zr4 O12 C6 C8 136.3(5) . . . . ?
Zr4 C28 C29 C41 67.2(5) . . . . ?
Zr4 C28 C45 C59 -65.9(6) . . . . ?
Zr4 C29 C41 C59 66.9(5) . . . . ?
Zr4 C41 C59 C45 68.6(6) . . . . ?
Zr4 C45 C59 C41 -67.9(5) . . . . ?
Zr5 O18 C4 O11 -29.7(9) . . . . ?
Zr5 O18 C4 C9 149.7(5) . . . . ?
Zr5 O20 C19 O17 43.7(10) . . . . ?
Zr5 O20 C19 C31 -136.1(5) . . . . ?
Zr5 C50 C56 C51 69.5(6) . . . . ?
Zr5 C50 C57 C64 -67.7(7) . . . . ?
Zr5 C51 C56 C50 -68.0(6) . . . . ?
Zr5 C51 C64 C57 66.6(7) . . . . ?
Zr5 C57 C64 C51 -66.7(7) . . . . ?
Zr6 O13 C6 O12 37.5(9) . . . . ?
Zr6 O13 C6 C8 -139.1(5) . . . . ?
Zr6 O17 C19 O20 -40.6(10) . . . . ?
Zr6 O17 C19 C31 139.2(5) . . . . ?
Zr6 C38 C40 C47 69.5(6) . . . . ?
Zr6 C38 C61 C43 -67.1(6) . . . . ?
Zr6 C40 C47 C43 67.0(6) . . . . ?
Zr6 C43 C47 C40 -66.2(6) . . . . ?
Zr6 C43 C61 C38 66.7(6) . . . . ?
O6 C2 C5 C16 176.5(7) . . . . ?
O6 C2 C5 C17 -6.4(10) . . . . ?
O9 C2 C5 C16 -4.7(10) . . . . ?
O9 C2 C5 C17 172.5(7) . . . . ?
O11 C4 C9 C10 -1.0(11) . . . . ?
O11 C4 C9 C13 179.7(8) . . . . ?
O12 C6 C8 C35 -0.6(10) . . . . ?
O12 C6 C8 C48 -178.6(7) . . . . ?
O13 C6 C8 C35 176.3(7) . . . . ?
O13 C6 C8 C48 -1.7(11) . . . . ?
O17 C19 C31 C73 -178.2(8) . . . . ?
O17 C19 C31 C75 -1.9(11) . . . . ?
O18 C4 C9 C10 179.5(8) . . . . ?
O18 C4 C9 C13 0.2(11) . . . . ?
O20 C19 C31 C73 1.6(11) . . . . ?
O20 C19 C31 C75 178.0(8) . . . . ?
C1 C7 C22 C26 -3.2(14) . . . . ?
C1 C52 C71 C26 0.8(18) . . . . ?
C2 C5 C16 C37 176.7(7) . . . . ?
C2 C5 C17 C54 -175.2(8) . . . . ?
C3 C1 C7 C22 175.3(7) . . . . ?
C3 C1 C52 C71 -174.3(9) . . . . ?
C4 C9 C10 C11 176.3(9) . . . . ?
C4 C9 C13 C78 -176.3(9) . . . . ?
C5 C16 C37 C30 -2.8(14) . . . . ?
C5 C17 C54 C30 -0.3(14) . . . . ?
C6 C8 C35 C58 -174.9(9) . . . . ?
C6 C8 C48 C70 174.3(8) . . . . ?
C7 C1 C3 O10 -23.3(10) . . . . ?
C7 C1 C3 O15 159.2(7) . . . . ?
C7 C1 C52 C71 0.1(15) . . . . ?
C7 C22 C26 C66 -178.4(10) . . . . ?
C7 C22 C26 C71 3.9(15) . . . . ?
C8 C35 C58 C55 2.2(17) . . . . ?
C8 C48 C70 C55 -0.7(15) . . . . ?
C9 C10 C11 C12 -1.7(16) . . . . ?
C9 C13 C78 C12 1.7(16) . . . . ?
C10 C9 C13 C78 4.4(14) . . . . ?
C10 C11 C12 C68 -174.8(10) . . . . ?
C10 C11 C12 C78 7.7(16) . . . . ?
C11 C12 C68 C67 17.2(16) . . . . ?
C11 C12 C78 C13 -7.7(15) . . . . ?
C13 C9 C10 C11 -4.4(15) . . . . ?
C14 C23 C33 Zr2 -67.6(5) . . . . ?
C14 C23 C33 C39 1.8(9) . . . . ?
C14 C25 C39 Zr2 66.3(6) . . . . ?
C14 C25 C39 C33 0.7(9) . . . . ?
C15 C27 C32 Zr1 -66.6(5) . . . . ?
C15 C27 C32 C20 1.6(8) . . . . ?
C16 C5 C17 C54 2.0(12) . . . . ?
C17 C5 C16 C37 -0.5(12) . . . . ?
C18 C24 C42 C46 -0.2(12) . . . . ?
C18 C60 C65 C46 1.6(15) . . . . ?
C19 C31 C73 C77 173.5(9) . . . . ?
C19 C31 C75 C74 -174.0(9) . . . . ?
C21 C18 C24 C42 171.1(7) . . . . ?
C21 C18 C60 C65 -171.8(8) . . . . ?
C22 C26 C66 C69 21.8(19) . . . . ?
C22 C26 C71 C52 -2.7(17) . . . . ?
C23 C14 C25 Zr2 66.5(6) . . . . ?
C23 C14 C25 C39 0.4(9) . . . . ?
C23 C33 C39 Zr2 -69.2(5) . . . . ?
C23 C33 C39 C25 -1.6(8) . . . . ?
C24 C18 C21 O14 -11.8(10) . . . . ?
C24 C18 C21 O19 171.3(7) . . . . ?
C24 C18 C60 C65 1.9(13) . . . . ?
C24 C42 C46 C65 3.6(13) . . . . ?
C24 C42 C46 C67 -177.2(8) . . . . ?
C25 C14 C23 Zr2 -67.9(6) . . . . ?
C25 C14 C23 C33 -1.4(9) . . . . ?
C26 C66 C69 C53 179.2(10) . . . . ?
C27 C15 C34 Zr1 67.3(5) . . . . ?
C27 C15 C34 C20 -0.9(9) . . . . ?
C28 C29 C41 Zr4 -67.2(5) . . . . ?
C28 C29 C41 C59 -0.3(8) . . . . ?
C28 C45 C59 Zr4 65.8(5) . . . . ?
C28 C45 C59 C41 -2.1(9) . . . . ?
C29 C28 C45 Zr4 67.8(5) . . . . ?
C29 C28 C45 C59 2.0(9) . . . . ?
C29 C41 C59 Zr4 -67.2(5) . . . . ?
C29 C41 C59 C45 1.5(9) . . . . ?
C31 C73 C77 C53 1.3(17) . . . . ?
C32 C20 C34 Zr1 -65.9(5) . . . . ?
C32 C20 C34 C15 1.9(9) . . . . ?
C34 C15 C27 Zr1 -66.6(5) . . . . ?
C34 C15 C27 C32 -0.5(8) . . . . ?
C34 C20 C32 Zr1 65.9(5) . . . . ?
C34 C20 C32 C27 -2.1(8) . . . . ?
C35 C8 C48 C70 -3.8(14) . . . . ?
C36 C44 C63 Zr3 67.2(6) . . . . ?
C36 C44 C63 C76 -0.5(11) . . . . ?
C36 C72 C76 Zr3 -68.3(6) . . . . ?
C36 C72 C76 C63 -0.9(11) . . . . ?
C37 C30 C54 C17 -2.8(14) . . . . ?
C37 C30 C62 C49 14.8(17) . . . . ?
C38 C40 C47 Zr6 -69.5(6) . . . . ?
C38 C40 C47 C43 -2.5(10) . . . . ?
C40 C38 C61 Zr6 65.4(6) . . . . ?
C40 C38 C61 C43 -1.7(9) . . . . ?
C42 C46 C65 C60 -4.3(14) . . . . ?
C42 C46 C67 C68 21.4(15) . . . . ?
C44 C36 C72 Zr3 -67.9(7) . . . . ?
C44 C36 C72 C76 0.6(10) . . . . ?
C44 C63 C76 Zr3 67.0(6) . . . . ?
C44 C63 C76 C72 0.9(10) . . . . ?
C45 C28 C29 Zr4 -68.2(5) . . . . ?
C45 C28 C29 C41 -1.0(8) . . . . ?
C46 C67 C68 C12 174.5(9) . . . . ?
C47 C43 C61 Zr6 -66.6(6) . . . . ?
C47 C43 C61 C38 0.2(9) . . . . ?
C48 C8 C35 C58 3.2(14) . . . . ?
C49 C55 C58 C35 177.6(10) . . . . ?
C49 C55 C70 C48 -178.6(9) . . . . ?
C50 C57 C64 Zr5 65.4(6) . . . . ?
C50 C57 C64 C51 -1.2(11) . . . . ?
C52 C1 C3 O10 150.9(8) . . . . ?
C52 C1 C3 O15 -26.6(10) . . . . ?
C52 C1 C7 C22 1.1(13) . . . . ?
C53 C74 C75 C31 -0.1(16) . . . . ?
C54 C30 C37 C16 4.3(14) . . . . ?
C54 C30 C62 C49 -167.2(11) . . . . ?
C55 C49 C62 C30 176.1(9) . . . . ?
C56 C50 C57 Zr5 68.1(6) . . . . ?
C56 C50 C57 C64 0.4(10) . . . . ?
C56 C51 C64 Zr5 -64.9(7) . . . . ?
C56 C51 C64 C57 1.6(11) . . . . ?
C57 C50 C56 Zr5 -68.8(6) . . . . ?
C57 C50 C56 C51 0.6(10) . . . . ?
C58 C55 C70 C48 5.9(15) . . . . ?
C60 C18 C21 O14 161.7(7) . . . . ?
C60 C18 C21 O19 -15.2(10) . . . . ?
C60 C18 C24 C42 -2.6(12) . . . . ?
C61 C38 C40 Zr6 -67.0(6) . . . . ?
C61 C38 C40 C47 2.6(10) . . . . ?
C61 C43 C47 Zr6 67.6(6) . . . . ?
C61 C43 C47 C40 1.4(10) . . . . ?
C62 C30 C37 C16 -177.6(9) . . . . ?
C62 C30 C54 C17 179.1(9) . . . . ?
C62 C49 C55 C58 -166.4(11) . . . . ?
C62 C49 C55 C70 18.0(17) . . . . ?
C64 C51 C56 Zr5 66.6(7) . . . . ?
C64 C51 C56 C50 -1.4(11) . . . . ?
C65 C46 C67 C68 -159.4(10) . . . . ?
C66 C26 C71 C52 179.3(11) . . . . ?
C67 C46 C65 C60 176.5(9) . . . . ?
C68 C12 C78 C13 174.7(10) . . . . ?
C69 C53 C74 C75 179.1(9) . . . . ?
C69 C53 C77 C73 -179.7(10) . . . . ?
C70 C55 C58 C35 -6.6(16) . . . . ?
C71 C26 C66 C69 -160.4(13) . . . . ?
C72 C36 C44 Zr3 67.3(6) . . . . ?
C72 C36 C44 C63 -0.1(11) . . . . ?
C73 C31 C75 C74 2.4(15) . . . . ?
C74 C53 C69 C66 -152.6(12) . . . . ?
C74 C53 C77 C73 1.0(17) . . . . ?
C75 C31 C73 C77 -3.0(15) . . . . ?
C77 C53 C69 C66 28.0(17) . . . . ?
C77 C53 C74 C75 -1.6(16) . . . . ?
C78 C12 C68 C67 -165.3(10) . . . . ?
C80 N4 C79 O21 -177.1(8) . . . . ?
C81 N4 C79 O21 8.1(13) . . . . ?
C86 N5 C85 O23 -177.7(11) . . . . ?
C87 N5 C85 O23 14.6(16) . . . . ?
C83 N2 C82 O22 179.3(8) . . . . ?
C84 N2 C82 O22 0.5(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form

_vrf_PLAT910_Zr-MC-2             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: Below Theta(min) reflections too strong to be used,
removed by APEX3.0
;
_vrf_PLAT936_Zr-MC-2             
;
PROBLEM: The Embedded .res File Includes a DAMP Command .      500.0 Report
RESPONSE: The DAMP was used to slow the tumbling on the solvated DMF
molecule groups.
;
