# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Zr1
_database_code_depnum_ccdc_archive 'CCDC 980368'
_audit_update_record             
;
2014-07-22 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H71 N2 O8 Zr2'
_chemical_formula_sum            'C43 H71 N2 O8 Zr2'
_chemical_formula_weight         926.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9483(4)
_cell_length_b                   21.6468(7)
_cell_length_c                   19.0429(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.575(2)
_cell_angle_gamma                90.00
_cell_volume                     4825.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5403
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.03

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1948
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8896
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_process_details   'SADABS (Bruker,2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29680
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8488
_reflns_number_gt                6023
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0505P)²+5.9910P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8488
_refine_ls_number_parameters     565
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.059

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7503(3) 0.10805(17) 0.87078(19) 0.0470(9) Uani 1 1 d . . .
C2 C 0.7271(4) 0.04749(19) 0.8900(2) 0.0595(11) Uani 1 1 d . . .
C3 C 0.7837(4) 0.0261(2) 0.9563(2) 0.0674(13) Uani 1 1 d . . .
H3 H 0.7692 -0.0141 0.9694 0.081 Uiso 1 1 calc R . .
C4 C 0.8607(4) 0.0613(2) 1.0038(2) 0.0655(12) Uani 1 1 d . . .
C5 C 0.8793(4) 0.1211(2) 0.9834(2) 0.0552(10) Uani 1 1 d . . .
H5 H 0.9302 0.1459 1.0145 0.066 Uiso 1 1 calc R . .
C6 C 0.8244(3) 0.14550(18) 0.91789(19) 0.0464(9) Uani 1 1 d . . .
C7 C 0.8382(4) 0.21204(17) 0.89984(19) 0.0476(9) Uani 1 1 d . . .
H7A H 0.7648 0.2324 0.8954 0.057 Uiso 1 1 calc R . .
H7B H 0.8903 0.2313 0.9394 0.057 Uiso 1 1 calc R . .
C8 C 0.9158(5) 0.28873(19) 0.8275(3) 0.0782(15) Uani 1 1 d . . .
C9 C 0.8615(5) 0.3421(2) 0.8483(4) 0.103(2) Uani 1 1 d . . .
H9A H 0.8595 0.3386 0.8988 0.124 Uiso 1 1 calc R . .
H9B H 0.7832 0.3429 0.8220 0.124 Uiso 1 1 calc R . .
C10 C 0.9161(6) 0.4015(2) 0.8367(3) 0.0902(17) Uani 1 1 d . . .
H10A H 0.9357 0.4221 0.8828 0.108 Uiso 1 1 calc R . .
H10B H 0.8586 0.4268 0.8066 0.108 Uiso 1 1 calc R . .
C11 C 1.0196(5) 0.4025(2) 0.8045(4) 0.102(2) Uani 1 1 d . . .
H11A H 1.0010 0.4270 0.7611 0.123 Uiso 1 1 calc R . .
H11B H 1.0781 0.4250 0.8374 0.123 Uiso 1 1 calc R . .
C12 C 1.0714(6) 0.3457(2) 0.7861(3) 0.0938(18) Uani 1 1 d . . .
H12A H 1.0770 0.3478 0.7361 0.113 Uiso 1 1 calc R . .
H12B H 1.1485 0.3434 0.8143 0.113 Uiso 1 1 calc R . .
C13 C 1.0126(4) 0.2899(2) 0.7971(4) 0.0929(19) Uani 1 1 d . . .
C14 C 1.1717(3) 0.2171(2) 0.7996(2) 0.0523(10) Uani 1 1 d . . .
H14A H 1.2027 0.2373 0.7623 0.063 Uiso 1 1 calc R . .
H14B H 1.2027 0.2379 0.8444 0.063 Uiso 1 1 calc R . .
C15 C 1.2115(3) 0.1518(2) 0.8052(2) 0.0521(10) Uani 1 1 d . . .
C16 C 1.2858(3) 0.1304(2) 0.8660(2) 0.0590(11) Uani 1 1 d . . .
H16 H 1.3060 0.1568 0.9050 0.071 Uiso 1 1 calc R . .
C17 C 1.3304(4) 0.0717(2) 0.8708(2) 0.0697(13) Uani 1 1 d . . .
C18 C 1.2988(4) 0.0335(2) 0.8123(3) 0.0768(14) Uani 1 1 d . . .
H18 H 1.3293 -0.0061 0.8147 0.092 Uiso 1 1 calc R . .
C19 C 1.2238(4) 0.0511(2) 0.7503(3) 0.0720(13) Uani 1 1 d . . .
C20 C 1.1794(3) 0.1113(2) 0.7470(2) 0.0578(11) Uani 1 1 d . B .
C21 C 0.6442(5) 0.0085(2) 0.8392(3) 0.0788(15) Uani 1 1 d . . .
H21A H 0.6783 -0.0040 0.7999 0.118 Uiso 1 1 calc R . .
H21B H 0.5763 0.0320 0.8214 0.118 Uiso 1 1 calc R . .
H21C H 0.6249 -0.0274 0.8639 0.118 Uiso 1 1 calc R . .
C22 C 0.9216(5) 0.0352(3) 1.0754(3) 0.0976(19) Uani 1 1 d . . .
H22A H 0.9860 0.0608 1.0947 0.146 Uiso 1 1 calc R . .
H22B H 0.9474 -0.0060 1.0686 0.146 Uiso 1 1 calc R . .
H22C H 0.8699 0.0343 1.1080 0.146 Uiso 1 1 calc R . .
C23 C 0.9915(3) 0.19091(16) 0.83581(17) 0.0404(8) Uani 1 1 d . . .
H23A H 0.9796 0.1479 0.8220 0.049 Uiso 1 1 calc R . .
H23B H 1.0388 0.1931 0.8835 0.049 Uiso 1 1 calc R . .
C24 C 1.4137(5) 0.0499(3) 0.9370(3) 0.0971(19) Uani 1 1 d . . .
H24A H 1.4903 0.0594 0.9322 0.146 Uiso 1 1 calc R . .
H24B H 1.4062 0.0060 0.9421 0.146 Uiso 1 1 calc R . .
H24C H 1.3974 0.0703 0.9785 0.146 Uiso 1 1 calc R . .
C25 C 1.1911(5) 0.0077(3) 0.6883(3) 0.103(2) Uani 1 1 d . . .
H25A H 1.2314 -0.0306 0.6990 0.155 Uiso 1 1 calc R . .
H25B H 1.2106 0.0258 0.6463 0.155 Uiso 1 1 calc R . .
H25C H 1.1103 0.0002 0.6799 0.155 Uiso 1 1 calc R . .
C26 C 0.4997(6) 0.1297(4) 0.6158(4) 0.130(3) Uani 1 1 d . . .
C27 C 0.4203(18) 0.1705(10) 0.5879(17) 0.220(19) Uani 0.445(17) 1 d P A 1
H27A H 0.3800 0.1560 0.5421 0.330 Uiso 0.445(17) 1 calc PR A 1
H27B H 0.4559 0.2094 0.5819 0.330 Uiso 0.445(17) 1 calc PR A 1
H27C H 0.3676 0.1757 0.6194 0.330 Uiso 0.445(17) 1 calc PR A 1
C28 C 0.496(3) 0.0709(10) 0.608(3) 0.29(4) Uani 0.445(17) 1 d P A 1
H28A H 0.5702 0.0537 0.6255 0.428 Uiso 0.445(17) 1 calc PR A 1
H28B H 0.4711 0.0609 0.5583 0.428 Uiso 0.445(17) 1 calc PR A 1
H28C H 0.4428 0.0539 0.6348 0.428 Uiso 0.445(17) 1 calc PR A 1
C28A C 0.4264(12) 0.1081(10) 0.6606(8) 0.145(9) Uani 0.555(17) 1 d P A 2
H28D H 0.3973 0.1426 0.6830 0.217 Uiso 0.555(17) 1 calc PR A 2
H28E H 0.4684 0.0814 0.6968 0.217 Uiso 0.555(17) 1 calc PR A 2
H28F H 0.3640 0.0856 0.6323 0.217 Uiso 0.555(17) 1 calc PR A 2
C27A C 0.503(2) 0.1019(16) 0.5517(7) 0.23(2) Uani 0.555(17) 1 d P A 2
H27D H 0.5186 0.0586 0.5593 0.350 Uiso 0.555(17) 1 calc PR A 2
H27E H 0.5628 0.1203 0.5315 0.350 Uiso 0.555(17) 1 calc PR A 2
H27F H 0.4313 0.1072 0.5194 0.350 Uiso 0.555(17) 1 calc PR A 2
C29 C 0.5495(6) 0.2879(3) 0.7708(5) 0.140(3) Uani 1 1 d . . .
H29 H 0.5955 0.3040 0.8155 0.167 Uiso 1 1 calc R . .
C30 C 0.4822(6) 0.2501(4) 0.8076(5) 0.148(3) Uani 1 1 d . . .
H30A H 0.4301 0.2756 0.8270 0.221 Uiso 1 1 calc R . .
H30B H 0.5313 0.2285 0.8458 0.221 Uiso 1 1 calc R . .
H30C H 0.4399 0.2208 0.7748 0.221 Uiso 1 1 calc R . .
C31 C 0.5213(9) 0.3443(4) 0.7451(7) 0.220(6) Uani 1 1 d . . .
H31A H 0.4851 0.3666 0.7781 0.331 Uiso 1 1 calc R . .
H31B H 0.4696 0.3411 0.6997 0.331 Uiso 1 1 calc R . .
H31C H 0.5889 0.3659 0.7391 0.331 Uiso 1 1 calc R . .
C32 C 0.7606(6) 0.2795(2) 0.6031(3) 0.104(2) Uani 1 1 d . . .
H32 H 0.8305 0.2812 0.5836 0.125 Uiso 1 1 calc R . .
C33 C 0.7706(7) 0.3417(3) 0.6183(3) 0.139(3) Uani 1 1 d . . .
H33A H 0.7512 0.3649 0.5746 0.209 Uiso 1 1 calc R . .
H33B H 0.8477 0.3508 0.6416 0.209 Uiso 1 1 calc R . .
H33C H 0.7197 0.3526 0.6494 0.209 Uiso 1 1 calc R . .
C34 C 0.7024(8) 0.2550(3) 0.5396(3) 0.163(4) Uani 1 1 d . . .
H34A H 0.6874 0.2869 0.5039 0.245 Uiso 1 1 calc R . .
H34B H 0.6314 0.2377 0.5465 0.245 Uiso 1 1 calc R . .
H34C H 0.7477 0.2231 0.5239 0.245 Uiso 1 1 calc R . .
C35 C 0.8535(6) 0.0625(2) 0.7016(3) 0.113(3) Uani 1 1 d . B .
H35 H 0.7790 0.0594 0.7155 0.136 Uiso 1 1 calc R . .
C36 C 0.8246(8) 0.0335(3) 0.6390(3) 0.139(3) Uani 1 1 d . . .
H36A H 0.7615 0.0545 0.6094 0.209 Uiso 1 1 calc R . .
H36B H 0.8029 -0.0083 0.6469 0.209 Uiso 1 1 calc R . .
H36C H 0.8885 0.0333 0.6154 0.209 Uiso 1 1 calc R . .
C37 C 0.9221(4) 0.03152(19) 0.7667(2) 0.0693(13) Uani 1 1 d . . .
H37A H 0.9136 -0.0125 0.7618 0.104 Uiso 1 1 calc R . .
H37B H 0.8954 0.0449 0.8085 0.104 Uiso 1 1 calc R . .
H37C H 1.0012 0.0423 0.7715 0.104 Uiso 1 1 calc R . .
C41 C 0.9362(7) 0.1297(5) 0.4923(3) 0.151(4) Uani 1 1 d . B .
H41 H 0.9539 0.1695 0.4725 0.181 Uiso 1 1 calc R . .
C42 C 1.0414(9) 0.1015(5) 0.4869(4) 0.179(4) Uani 1 1 d . . .
H42A H 1.1014 0.1317 0.4962 0.269 Uiso 1 1 calc R . .
H42B H 1.0360 0.0851 0.4395 0.269 Uiso 1 1 calc R . .
H42C H 1.0580 0.0687 0.5213 0.269 Uiso 1 1 calc R . .
C43 C 0.8365(8) 0.1223(6) 0.4466(4) 0.221(6) Uani 1 1 d . . .
H43A H 0.7911 0.0925 0.4656 0.332 Uiso 1 1 calc R . .
H43B H 0.8502 0.1081 0.4013 0.332 Uiso 1 1 calc R . .
H43C H 0.7967 0.1611 0.4401 0.332 Uiso 1 1 calc R . .
N1 N 0.8816(3) 0.22291(13) 0.83284(15) 0.0411(7) Uani 1 1 d . . .
N2 N 1.0444(2) 0.22528(14) 0.78349(15) 0.0453(7) Uani 1 1 d . . .
O1 O 0.7001(2) 0.13001(12) 0.80598(13) 0.0527(7) Uani 1 1 d . . .
O2 O 0.6418(2) 0.25817(13) 0.75243(16) 0.0616(7) Uani 1 1 d . . .
O3 O 0.8148(2) 0.23708(11) 0.65743(12) 0.0453(6) Uani 1 1 d . . .
O4 O 1.0510(3) 0.26120(16) 0.63001(15) 0.0718(9) Uani 1 1 d D . .
O5 O 1.1060(2) 0.13106(16) 0.68833(14) 0.0690(9) Uani 1 1 d . . .
O6 O 0.9327(3) 0.15261(16) 0.55914(14) 0.0686(8) Uani 1 1 d . . .
O7 O 0.8624(2) 0.12855(11) 0.70484(12) 0.0462(6) Uani 1 1 d . . .
O8 O 0.6039(2) 0.15153(14) 0.65343(14) 0.0615(8) Uani 1 1 d . A .
C38 C 1.096(3) 0.3028(14) 0.5882(17) 0.178(16) Uani 0.557(13) 1 d PD B 1
H38 H 1.0552 0.3408 0.5953 0.213 Uiso 0.557(13) 1 calc PR B 1
C39 C 1.0846(13) 0.3013(9) 0.5193(6) 0.142(8) Uani 0.557(13) 1 d PD B 1
H39A H 1.1403 0.2737 0.5065 0.213 Uiso 0.557(13) 1 calc PR B 1
H39B H 1.0955 0.3420 0.5018 0.213 Uiso 0.557(13) 1 calc PR B 1
H39C H 1.0093 0.2869 0.4982 0.213 Uiso 0.557(13) 1 calc PR B 1
C40 C 1.2179(16) 0.3188(14) 0.6242(8) 0.212(15) Uani 0.557(13) 1 d PD B 1
H40A H 1.2658 0.2832 0.6243 0.318 Uiso 0.557(13) 1 calc PR B 1
H40B H 1.2196 0.3317 0.6726 0.318 Uiso 0.557(13) 1 calc PR B 1
H40C H 1.2453 0.3518 0.5984 0.318 Uiso 0.557(13) 1 calc PR B 1
C39A C 1.2074(16) 0.2525(8) 0.5691(12) 0.139(9) Uani 0.443(13) 1 d P B 2
H39D H 1.2701 0.2767 0.5595 0.208 Uiso 0.443(13) 1 calc PR B 2
H39E H 1.1683 0.2334 0.5256 0.208 Uiso 0.443(13) 1 calc PR B 2
H39F H 1.2359 0.2212 0.6038 0.208 Uiso 0.443(13) 1 calc PR B 2
C38A C 1.127(2) 0.2934(12) 0.5977(14) 0.108(11) Uani 0.443(13) 1 d PD B 2
H38A H 1.1805 0.3006 0.6431 0.130 Uiso 0.443(13) 1 calc PR B 2
C40A C 1.106(2) 0.3533(10) 0.5860(18) 0.163(13) Uani 0.443(13) 1 d P B 2
H40D H 1.0266 0.3592 0.5654 0.244 Uiso 0.443(13) 1 calc PR B 2
H40E H 1.1517 0.3686 0.5537 0.244 Uiso 0.443(13) 1 calc PR B 2
H40F H 1.1250 0.3753 0.6306 0.244 Uiso 0.443(13) 1 calc PR B 2
Zr1 Zr 0.72203(3) 0.186085(16) 0.725905(18) 0.04153(12) Uani 1 1 d . A .
Zr2 Zr 0.97238(3) 0.18736(2) 0.653507(18) 0.04950(13) Uani 1 1 d . A .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.346(4) . ?
C1 C6 1.388(5) . ?
C1 C2 1.404(5) . ?
C2 C3 1.386(6) . ?
C2 C21 1.498(6) . ?
C3 C4 1.383(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(6) . ?
C4 C22 1.520(6) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.498(5) . ?
C7 N1 1.489(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.394(7) . ?
C8 C9 1.421(6) . ?
C8 N1 1.491(5) . ?
C9 C10 1.478(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.486(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.450(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.434(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.485(6) . ?
C14 C15 1.489(6) . ?
C14 N2 1.501(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.390(5) . ?
C15 C20 1.404(6) . ?
C16 C17 1.374(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(7) . ?
C17 C24 1.516(6) . ?
C18 C19 1.384(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.405(6) . ?
C19 C25 1.497(7) . ?
C20 O5 1.344(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N1 1.476(5) . ?
C23 N2 1.482(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C28 1.28(2) . ?
C26 C27 1.327(18) . ?
C26 C27A 1.369(19) . ?
C26 O8 1.388(6) . ?
C26 C28A 1.419(14) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9625 . ?
C28 H28B 0.9629 . ?
C28 H28C 0.9623 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C29 C31 1.335(10) . ?
C29 O2 1.381(6) . ?
C29 C30 1.425(9) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C34 1.376(8) . ?
C32 C33 1.376(8) . ?
C32 O3 1.437(5) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.332(7) . ?
C35 O7 1.433(5) . ?
C35 C37 1.501(6) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 C43 1.336(10) . ?
C41 O6 1.375(6) . ?
C41 C42 1.419(10) . ?
C41 H41 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
N1 Zr1 2.619(3) . ?
N2 Zr2 2.586(3) . ?
O1 Zr1 2.007(2) . ?
O2 Zr1 1.950(3) . ?
O3 Zr1 2.174(2) . ?
O3 Zr2 2.183(2) . ?
O4 C38A 1.380(2) . ?
O4 C38 1.380(2) . ?
O4 Zr2 1.951(3) . ?
O5 Zr2 2.013(3) . ?
O6 Zr2 1.918(3) . ?
O7 Zr1 2.190(2) . ?
O7 Zr2 2.195(3) . ?
O8 Zr1 1.917(3) . ?
C38 C39 1.29(3) . ?
C38 C40 1.52(3) . ?
C38 H38 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C39A C38A 1.49(3) . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C38A C40A 1.33(3) . ?
C38A H38A 0.9800 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
Zr1 Zr2 3.5361(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 119.7(3) . . ?
O1 C1 C2 119.6(4) . . ?
C6 C1 C2 120.7(4) . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 C21 122.5(4) . . ?
C1 C2 C21 119.8(4) . . ?
C4 C3 C2 123.4(4) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 117.1(4) . . ?
C3 C4 C22 121.2(4) . . ?
C5 C4 C22 121.7(5) . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 C7 119.9(3) . . ?
C5 C6 C7 121.1(4) . . ?
N1 C7 C6 114.9(3) . . ?
N1 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C13 C8 C9 124.4(4) . . ?
C13 C8 N1 107.9(4) . . ?
C9 C8 N1 127.7(4) . . ?
C8 C9 C10 115.2(5) . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10A 107.3 . . ?
C11 C10 H10A 107.3 . . ?
C9 C10 H10B 107.3 . . ?
C11 C10 H10B 107.3 . . ?
H10A C10 H10B 106.9 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11A 107.1 . . ?
C10 C11 H11A 107.0 . . ?
C12 C11 H11B 107.0 . . ?
C10 C11 H11B 107.0 . . ?
H11A C11 H11B 106.8 . . ?
C13 C12 C11 115.8(5) . . ?
C13 C12 H12A 108.3 . . ?
C11 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
C8 C13 C12 123.1(5) . . ?
C8 C13 N2 108.5(4) . . ?
C12 C13 N2 128.3(4) . . ?
C15 C14 N2 115.0(3) . . ?
C15 C14 H14A 108.5 . . ?
N2 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
N2 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C20 118.5(4) . . ?
C16 C15 C14 121.2(4) . . ?
C20 C15 C14 120.2(3) . . ?
C17 C16 C15 122.6(4) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C18 C17 C16 117.5(4) . . ?
C18 C17 C24 120.9(5) . . ?
C16 C17 C24 121.6(5) . . ?
C17 C18 C19 123.4(5) . . ?
C17 C18 H18 118.3 . . ?
C19 C18 H18 118.3 . . ?
C18 C19 C20 117.8(4) . . ?
C18 C19 C25 121.5(5) . . ?
C20 C19 C25 120.7(4) . . ?
O5 C20 C15 119.2(4) . . ?
O5 C20 C19 120.7(4) . . ?
C15 C20 C19 120.2(4) . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C22 H22A 109.5 . . ?
C4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C4 C22 H22C 109.4 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 N2 103.6(3) . . ?
N1 C23 H23A 111.1 . . ?
N2 C23 H23A 111.0 . . ?
N1 C23 H23B 111.0 . . ?
N2 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 127.5(15) . . ?
C28 C26 C27A 58(2) . . ?
C27 C26 C27A 94.8(17) . . ?
C28 C26 O8 114.0(14) . . ?
C27 C26 O8 118.3(11) . . ?
C27A C26 O8 115.1(11) . . ?
C28 C26 C28A 74(2) . . ?
C27 C26 C28A 89.0(17) . . ?
C27A C26 C28A 121.6(13) . . ?
O8 C26 C28A 113.5(8) . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 H27C 109.7 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 110.9 . . ?
C26 C28 H28C 108.9 . . ?
C26 C28A H28D 109.4 . . ?
C26 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26 C28A H28F 109.6 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26 C27A H27D 109.5 . . ?
C26 C27A H27E 109.7 . . ?
H27D C27A H27E 109.5 . . ?
C26 C27A H27F 109.2 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C31 C29 O2 119.3(7) . . ?
C31 C29 C30 125.4(7) . . ?
O2 C29 C30 114.6(6) . . ?
C31 C29 H29 92.8 . . ?
O2 C29 H29 92.8 . . ?
C30 C29 H29 92.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 124.8(5) . . ?
C34 C32 O3 117.5(5) . . ?
C33 C32 O3 117.8(5) . . ?
C34 C32 H32 90.1 . . ?
C33 C32 H32 89.9 . . ?
O3 C32 H32 90.1 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 108.1 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.7 . . ?
C32 C34 H34B 108.3 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 110.4 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 O7 120.9(5) . . ?
C36 C35 C37 122.0(5) . . ?
O7 C35 C37 112.8(4) . . ?
C36 C35 H35 96.9 . . ?
O7 C35 H35 97.0 . . ?
C37 C35 H35 97.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.4 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.4 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C41 O6 117.2(7) . . ?
C43 C41 C42 126.0(7) . . ?
O6 C41 C42 114.5(6) . . ?
C43 C41 H41 95.0 . . ?
O6 C41 H41 95.0 . . ?
C42 C41 H41 95.1 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C23 N1 C7 110.7(3) . . ?
C23 N1 C8 101.4(3) . . ?
C7 N1 C8 110.9(3) . . ?
C23 N1 Zr1 113.0(2) . . ?
C7 N1 Zr1 107.1(2) . . ?
C8 N1 Zr1 113.9(3) . . ?
C23 N2 C13 101.4(3) . . ?
C23 N2 C14 110.7(3) . . ?
C13 N2 C14 111.0(3) . . ?
C23 N2 Zr2 112.3(2) . . ?
C13 N2 Zr2 114.7(3) . . ?
C14 N2 Zr2 106.7(2) . . ?
C1 O1 Zr1 143.9(2) . . ?
C29 O2 Zr1 153.8(4) . . ?
C32 O3 Zr1 123.1(3) . . ?
C32 O3 Zr2 123.9(3) . . ?
Zr1 O3 Zr2 108.49(10) . . ?
C38A O4 C38 18(2) . . ?
C38A O4 Zr2 154.8(12) . . ?
C38 O4 Zr2 158.1(17) . . ?
C20 O5 Zr2 143.9(3) . . ?
C41 O6 Zr2 164.0(4) . . ?
C35 O7 Zr1 121.4(4) . . ?
C35 O7 Zr2 127.2(4) . . ?
Zr1 O7 Zr2 107.50(10) . . ?
C26 O8 Zr1 163.5(4) . . ?
C39 C38 O4 126(3) . . ?
C39 C38 C40 111.2(16) . . ?
O4 C38 C40 110(2) . . ?
C39 C38 H38 101.9 . . ?
O4 C38 H38 101.8 . . ?
C40 C38 H38 101.9 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.4 . . ?
H39D C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C40A C38A O4 117(2) . . ?
C40A C38A C39A 129.0(12) . . ?
O4 C38A C39A 113.2(18) . . ?
C40A C38A H38A 93.5 . . ?
O4 C38A H38A 93.4 . . ?
C39A C38A H38A 93.4 . . ?
C38A C40A H40D 109.4 . . ?
C38A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C38A C40A H40F 109.4 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
O8 Zr1 O2 99.76(13) . . ?
O8 Zr1 O1 96.98(11) . . ?
O2 Zr1 O1 98.14(12) . . ?
O8 Zr1 O3 99.02(11) . . ?
O2 Zr1 O3 94.89(11) . . ?
O1 Zr1 O3 157.32(10) . . ?
O8 Zr1 O7 97.28(11) . . ?
O2 Zr1 O7 159.52(11) . . ?
O1 Zr1 O7 90.95(10) . . ?
O3 Zr1 O7 71.18(9) . . ?
O8 Zr1 N1 174.00(11) . . ?
O2 Zr1 N1 82.76(11) . . ?
O1 Zr1 N1 77.22(10) . . ?
O3 Zr1 N1 86.14(9) . . ?
O7 Zr1 N1 81.40(9) . . ?
O8 Zr1 Zr2 106.30(9) . . ?
O2 Zr1 Zr2 126.36(9) . . ?
O1 Zr1 Zr2 123.39(8) . . ?
O3 Zr1 Zr2 35.84(6) . . ?
O7 Zr1 Zr2 36.30(6) . . ?
N1 Zr1 Zr2 76.11(6) . . ?
O6 Zr2 O4 98.42(13) . . ?
O6 Zr2 O5 95.86(12) . . ?
O4 Zr2 O5 100.65(14) . . ?
O6 Zr2 O3 99.92(11) . . ?
O4 Zr2 O3 93.58(12) . . ?
O5 Zr2 O3 156.94(10) . . ?
O6 Zr2 O7 97.60(12) . . ?
O4 Zr2 O7 159.41(12) . . ?
O5 Zr2 O7 90.48(12) . . ?
O3 Zr2 O7 70.93(9) . . ?
O6 Zr2 N2 173.58(12) . . ?
O4 Zr2 N2 82.90(11) . . ?
O5 Zr2 N2 77.72(10) . . ?
O3 Zr2 N2 86.23(9) . . ?
O7 Zr2 N2 82.62(9) . . ?
O6 Zr2 Zr1 107.01(10) . . ?
O4 Zr2 Zr1 125.44(10) . . ?
O5 Zr2 Zr1 122.97(9) . . ?
O3 Zr2 Zr1 35.67(6) . . ?
O7 Zr2 Zr1 36.21(6) . . ?
N2 Zr2 Zr1 76.95(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
O1 C1 C2 C3 177.8(4) . . . . ?
C6 C1 C2 C3 -2.3(6) . . . . ?
O1 C1 C2 C21 -1.7(6) . . . . ?
C6 C1 C2 C21 178.2(4) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C21 C2 C3 C4 179.9(5) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C2 C3 C4 C22 -179.2(5) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C22 C4 C5 C6 179.8(4) . . . . ?
O1 C1 C6 C5 -177.3(3) . . . . ?
C2 C1 C6 C5 2.8(6) . . . . ?
O1 C1 C6 C7 6.7(5) . . . . ?
C2 C1 C6 C7 -173.2(4) . . . . ?
C4 C5 C6 C1 -1.4(6) . . . . ?
C4 C5 C6 C7 174.6(4) . . . . ?
C1 C6 C7 N1 -60.7(5) . . . . ?
C5 C6 C7 N1 123.4(4) . . . . ?
C13 C8 C9 C10 -0.9(10) . . . . ?
N1 C8 C9 C10 179.7(5) . . . . ?
C8 C9 C10 C11 0.6(9) . . . . ?
C9 C10 C11 C12 -2.1(10) . . . . ?
C10 C11 C12 C13 3.5(9) . . . . ?
C9 C8 C13 C12 2.7(11) . . . . ?
N1 C8 C13 C12 -177.8(6) . . . . ?
C9 C8 C13 N2 179.4(6) . . . . ?
N1 C8 C13 N2 -1.1(7) . . . . ?
C11 C12 C13 C8 -3.9(10) . . . . ?
C11 C12 C13 N2 -179.9(6) . . . . ?
N2 C14 C15 C16 -124.8(4) . . . . ?
N2 C14 C15 C20 58.7(5) . . . . ?
C20 C15 C16 C17 1.3(6) . . . . ?
C14 C15 C16 C17 -175.3(4) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C15 C16 C17 C24 178.4(4) . . . . ?
C16 C17 C18 C19 -0.9(8) . . . . ?
C24 C17 C18 C19 -179.5(5) . . . . ?
C17 C18 C19 C20 0.8(8) . . . . ?
C17 C18 C19 C25 -179.5(5) . . . . ?
C16 C15 C20 O5 178.8(4) . . . . ?
C14 C15 C20 O5 -4.6(6) . . . . ?
C16 C15 C20 C19 -1.4(6) . . . . ?
C14 C15 C20 C19 175.2(4) . . . . ?
C18 C19 C20 O5 -179.8(4) . . . . ?
C25 C19 C20 O5 0.5(7) . . . . ?
C18 C19 C20 C15 0.3(7) . . . . ?
C25 C19 C20 C15 -179.4(5) . . . . ?
N2 C23 N1 C7 -157.6(3) . . . . ?
N2 C23 N1 C8 -39.9(4) . . . . ?
N2 C23 N1 Zr1 82.3(3) . . . . ?
C6 C7 N1 C23 -56.2(4) . . . . ?
C6 C7 N1 C8 -167.9(4) . . . . ?
C6 C7 N1 Zr1 67.3(3) . . . . ?
C13 C8 N1 C23 25.5(5) . . . . ?
C9 C8 N1 C23 -155.1(6) . . . . ?
C13 C8 N1 C7 143.0(5) . . . . ?
C9 C8 N1 C7 -37.5(7) . . . . ?
C13 C8 N1 Zr1 -96.2(5) . . . . ?
C9 C8 N1 Zr1 83.3(6) . . . . ?
N1 C23 N2 C13 39.3(4) . . . . ?
N1 C23 N2 C14 157.2(3) . . . . ?
N1 C23 N2 Zr2 -83.7(3) . . . . ?
C8 C13 N2 C23 -23.6(6) . . . . ?
C12 C13 N2 C23 152.9(6) . . . . ?
C8 C13 N2 C14 -141.3(5) . . . . ?
C12 C13 N2 C14 35.2(8) . . . . ?
C8 C13 N2 Zr2 97.7(5) . . . . ?
C12 C13 N2 Zr2 -85.8(7) . . . . ?
C15 C14 N2 C23 53.7(4) . . . . ?
C15 C14 N2 C13 165.6(4) . . . . ?
C15 C14 N2 Zr2 -68.7(3) . . . . ?
C6 C1 O1 Zr1 33.6(6) . . . . ?
C2 C1 O1 Zr1 -146.5(4) . . . . ?
C31 C29 O2 Zr1 -141.2(9) . . . . ?
C30 C29 O2 Zr1 29.6(16) . . . . ?
C34 C32 O3 Zr1 -78.4(8) . . . . ?
C33 C32 O3 Zr1 101.5(7) . . . . ?
C34 C32 O3 Zr2 75.0(8) . . . . ?
C33 C32 O3 Zr2 -105.0(7) . . . . ?
C15 C20 O5 Zr2 -31.5(7) . . . . ?
C19 C20 O5 Zr2 148.7(4) . . . . ?
C43 C41 O6 Zr2 -166.7(13) . . . . ?
C42 C41 O6 Zr2 29(2) . . . . ?
C36 C35 O7 Zr1 97.4(8) . . . . ?
C37 C35 O7 Zr1 -105.7(5) . . . . ?
C36 C35 O7 Zr2 -57.8(9) . . . . ?
C37 C35 O7 Zr2 99.1(5) . . . . ?
C28 C26 O8 Zr1 -109(3) . . . . ?
C27 C26 O8 Zr1 75(3) . . . . ?
C27A C26 O8 Zr1 -173.5(17) . . . . ?
C28A C26 O8 Zr1 -27(2) . . . . ?
C38A O4 C38 C39 107(10) . . . . ?
Zr2 O4 C38 C39 7(7) . . . . ?
C38A O4 C38 C40 -31(6) . . . . ?
Zr2 O4 C38 C40 -131(3) . . . . ?
C38 O4 C38A C40A 35(8) . . . . ?
Zr2 O4 C38A C40A 156(2) . . . . ?
C38 O4 C38A C39A -134(10) . . . . ?
Zr2 O4 C38A C39A -13(5) . . . . ?
C26 O8 Zr1 O2 -46.6(16) . . . . ?
C26 O8 Zr1 O1 52.9(16) . . . . ?
C26 O8 Zr1 O3 -143.2(16) . . . . ?
C26 O8 Zr1 O7 144.8(16) . . . . ?
C26 O8 Zr1 N1 68(2) . . . . ?
C26 O8 Zr1 Zr2 -179(2) . . . . ?
C29 O2 Zr1 O8 46.8(11) . . . . ?
C29 O2 Zr1 O1 -51.8(11) . . . . ?
C29 O2 Zr1 O3 146.8(11) . . . . ?
C29 O2 Zr1 O7 -167.3(10) . . . . ?
C29 O2 Zr1 N1 -127.7(11) . . . . ?
C29 O2 Zr1 Zr2 165.5(10) . . . . ?
C1 O1 Zr1 O8 160.9(4) . . . . ?
C1 O1 Zr1 O2 -98.1(4) . . . . ?
C1 O1 Zr1 O3 26.3(6) . . . . ?
C1 O1 Zr1 O7 63.5(4) . . . . ?
C1 O1 Zr1 N1 -17.5(4) . . . . ?
C1 O1 Zr1 Zr2 46.1(4) . . . . ?
C32 O3 Zr1 O8 51.5(3) . . . . ?
Zr2 O3 Zr1 O8 -105.41(13) . . . . ?
C32 O3 Zr1 O2 -49.2(3) . . . . ?
Zr2 O3 Zr1 O2 153.88(12) . . . . ?
C32 O3 Zr1 O1 -174.1(4) . . . . ?
Zr2 O3 Zr1 O1 28.9(3) . . . . ?
C32 O3 Zr1 O7 146.2(3) . . . . ?
Zr2 O3 Zr1 O7 -10.73(9) . . . . ?
C32 O3 Zr1 N1 -131.6(3) . . . . ?
Zr2 O3 Zr1 N1 71.49(11) . . . . ?
C32 O3 Zr1 Zr2 157.0(4) . . . . ?
C35 O7 Zr1 O8 -51.8(3) . . . . ?
Zr2 O7 Zr1 O8 107.70(12) . . . . ?
C35 O7 Zr1 O2 162.1(3) . . . . ?
Zr2 O7 Zr1 O2 -38.5(3) . . . . ?
C35 O7 Zr1 O1 45.4(3) . . . . ?
Zr2 O7 Zr1 O1 -155.14(11) . . . . ?
C35 O7 Zr1 O3 -148.9(3) . . . . ?
Zr2 O7 Zr1 O3 10.62(9) . . . . ?
C35 O7 Zr1 N1 122.3(3) . . . . ?
Zr2 O7 Zr1 N1 -78.21(10) . . . . ?
C35 O7 Zr1 Zr2 -159.5(3) . . . . ?
C23 N1 Zr1 O8 76.4(11) . . . . ?
C7 N1 Zr1 O8 -45.8(12) . . . . ?
C8 N1 Zr1 O8 -168.7(10) . . . . ?
C23 N1 Zr1 O2 -168.4(2) . . . . ?
C7 N1 Zr1 O2 69.5(2) . . . . ?
C8 N1 Zr1 O2 -53.5(3) . . . . ?
C23 N1 Zr1 O1 91.5(2) . . . . ?
C7 N1 Zr1 O1 -30.6(2) . . . . ?
C8 N1 Zr1 O1 -153.5(3) . . . . ?
C23 N1 Zr1 O3 -72.9(2) . . . . ?
C7 N1 Zr1 O3 164.9(2) . . . . ?
C8 N1 Zr1 O3 42.0(3) . . . . ?
C23 N1 Zr1 O7 -1.4(2) . . . . ?
C7 N1 Zr1 O7 -123.5(2) . . . . ?
C8 N1 Zr1 O7 113.5(3) . . . . ?
C23 N1 Zr1 Zr2 -38.1(2) . . . . ?
C7 N1 Zr1 Zr2 -160.2(2) . . . . ?
C8 N1 Zr1 Zr2 76.9(2) . . . . ?
C41 O6 Zr2 O4 53.2(18) . . . . ?
C41 O6 Zr2 O5 -48.5(18) . . . . ?
C41 O6 Zr2 O3 148.3(18) . . . . ?
C41 O6 Zr2 O7 -139.8(18) . . . . ?
C41 O6 Zr2 N2 -48(2) . . . . ?
C41 O6 Zr2 Zr1 -175.7(18) . . . . ?
C38A O4 Zr2 O6 -46(3) . . . . ?
C38 O4 Zr2 O6 -2(4) . . . . ?
C38A O4 Zr2 O5 51(3) . . . . ?
C38 O4 Zr2 O5 96(4) . . . . ?
C38A O4 Zr2 O3 -147(3) . . . . ?
C38 O4 Zr2 O3 -102(4) . . . . ?
C38A O4 Zr2 O7 173(3) . . . . ?
C38 O4 Zr2 O7 -143(4) . . . . ?
C38A O4 Zr2 N2 127(3) . . . . ?
C38 O4 Zr2 N2 172(4) . . . . ?
C38A O4 Zr2 Zr1 -164(3) . . . . ?
C38 O4 Zr2 Zr1 -120(4) . . . . ?
C20 O5 Zr2 O6 -166.5(5) . . . . ?
C20 O5 Zr2 O4 93.8(5) . . . . ?
C20 O5 Zr2 O3 -33.4(7) . . . . ?
C20 O5 Zr2 O7 -68.8(5) . . . . ?
C20 O5 Zr2 N2 13.5(5) . . . . ?
C20 O5 Zr2 Zr1 -51.8(5) . . . . ?
C32 O3 Zr2 O6 -51.3(3) . . . . ?
Zr1 O3 Zr2 O6 105.40(13) . . . . ?
C32 O3 Zr2 O4 47.9(3) . . . . ?
Zr1 O3 Zr2 O4 -155.40(12) . . . . ?
C32 O3 Zr2 O5 176.2(4) . . . . ?
Zr1 O3 Zr2 O5 -27.1(3) . . . . ?
C32 O3 Zr2 O7 -146.0(3) . . . . ?
Zr1 O3 Zr2 O7 10.73(9) . . . . ?
C32 O3 Zr2 N2 130.5(3) . . . . ?
Zr1 O3 Zr2 N2 -72.76(11) . . . . ?
C32 O3 Zr2 Zr1 -156.7(4) . . . . ?
C35 O7 Zr2 O6 49.4(3) . . . . ?
Zr1 O7 Zr2 O6 -108.51(12) . . . . ?
C35 O7 Zr2 O4 -169.8(4) . . . . ?
Zr1 O7 Zr2 O4 32.3(3) . . . . ?
C35 O7 Zr2 O5 -46.6(3) . . . . ?
Zr1 O7 Zr2 O5 155.51(12) . . . . ?
C35 O7 Zr2 O3 147.3(3) . . . . ?
Zr1 O7 Zr2 O3 -10.59(9) . . . . ?
C35 O7 Zr2 N2 -124.1(3) . . . . ?
Zr1 O7 Zr2 N2 77.96(11) . . . . ?
C35 O7 Zr2 Zr1 157.9(4) . . . . ?
C23 N2 Zr2 O6 -88.5(11) . . . . ?
C13 N2 Zr2 O6 156.5(10) . . . . ?
C14 N2 Zr2 O6 33.0(12) . . . . ?
C23 N2 Zr2 O4 169.2(2) . . . . ?
C13 N2 Zr2 O4 54.1(3) . . . . ?
C14 N2 Zr2 O4 -69.3(2) . . . . ?
C23 N2 Zr2 O5 -88.2(2) . . . . ?
C13 N2 Zr2 O5 156.7(3) . . . . ?
C14 N2 Zr2 O5 33.3(2) . . . . ?
C23 N2 Zr2 O3 75.1(2) . . . . ?
C13 N2 Zr2 O3 -40.0(3) . . . . ?
C14 N2 Zr2 O3 -163.4(2) . . . . ?
C23 N2 Zr2 O7 3.9(2) . . . . ?
C13 N2 Zr2 O7 -111.2(3) . . . . ?
C14 N2 Zr2 O7 125.4(2) . . . . ?
C23 N2 Zr2 Zr1 40.2(2) . . . . ?
C13 N2 Zr2 Zr1 -74.8(3) . . . . ?
C14 N2 Zr2 Zr1 161.8(2) . . . . ?
O8 Zr1 Zr2 O6 -0.52(14) . . . . ?
O2 Zr1 Zr2 O6 -116.28(15) . . . . ?
O1 Zr1 Zr2 O6 109.63(13) . . . . ?
O3 Zr1 Zr2 O6 -83.27(15) . . . . ?
O7 Zr1 Zr2 O6 79.40(15) . . . . ?
N1 Zr1 Zr2 O6 173.79(12) . . . . ?
O8 Zr1 Zr2 O4 113.42(14) . . . . ?
O2 Zr1 Zr2 O4 -2.35(16) . . . . ?
O1 Zr1 Zr2 O4 -136.43(14) . . . . ?
O3 Zr1 Zr2 O4 30.66(15) . . . . ?
O7 Zr1 Zr2 O4 -166.66(15) . . . . ?
N1 Zr1 Zr2 O4 -72.27(12) . . . . ?
O8 Zr1 Zr2 O5 -109.53(14) . . . . ?
O2 Zr1 Zr2 O5 134.71(15) . . . . ?
O1 Zr1 Zr2 O5 0.62(14) . . . . ?
O3 Zr1 Zr2 O5 167.72(15) . . . . ?
O7 Zr1 Zr2 O5 -29.61(15) . . . . ?
N1 Zr1 Zr2 O5 64.78(12) . . . . ?
O8 Zr1 Zr2 O3 82.76(14) . . . . ?
O2 Zr1 Zr2 O3 -33.01(16) . . . . ?
O1 Zr1 Zr2 O3 -167.09(14) . . . . ?
O7 Zr1 Zr2 O3 162.67(15) . . . . ?
N1 Zr1 Zr2 O3 -102.94(13) . . . . ?
O8 Zr1 Zr2 O7 -79.92(14) . . . . ?
O2 Zr1 Zr2 O7 164.32(15) . . . . ?
O1 Zr1 Zr2 O7 30.23(14) . . . . ?
O3 Zr1 Zr2 O7 -162.67(15) . . . . ?
N1 Zr1 Zr2 O7 94.39(12) . . . . ?
O8 Zr1 Zr2 N2 -175.28(12) . . . . ?
O2 Zr1 Zr2 N2 68.95(13) . . . . ?
O1 Zr1 Zr2 N2 -65.13(11) . . . . ?
O3 Zr1 Zr2 N2 101.96(13) . . . . ?
O7 Zr1 Zr2 N2 -95.37(12) . . . . ?
N1 Zr1 Zr2 N2 -0.97(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_Zr3
_database_code_depnum_ccdc_archive 'CCDC 980369'
_audit_update_record             
;
2014-07-22 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H96 N2 O8 Zr2, 0.5(C8)'
_chemical_formula_sum            'C59 H96 N2 O8 Zr2'
_chemical_formula_weight         1143.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic

_symmetry_space_group_name_H-M   'P -1'

_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1760(3)

_cell_length_b                   11.3344(3)

_cell_length_c                   26.2444(8)

_cell_angle_alpha                94.360(2)

_cell_angle_beta                 101.224(2)

_cell_angle_gamma                100.485(2)

_cell_volume                     3184.95(15)

_cell_formula_units_Z            2

_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    ?

_cell_measurement_theta_min      ?

_cell_measurement_theta_max      ?

_exptl_crystal_description       block

_exptl_crystal_colour            white

_exptl_crystal_size_max          0.35

_exptl_crystal_size_mid          0.20

_exptl_crystal_size_min          0.16

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.193

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1216

_exptl_absorpt_coefficient_mu    0.375

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.8798

_exptl_absorpt_correction_T_max  0.9424

_exptl_absorpt_process_details   'SADABS (Bruker,2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            38478

_diffrn_reflns_av_R_equivalents  0.0286

_diffrn_reflns_av_sigmaI/netI    0.0347

_diffrn_reflns_limit_h_min       -12

_diffrn_reflns_limit_h_max       13

_diffrn_reflns_limit_k_min       -12

_diffrn_reflns_limit_k_max       13

_diffrn_reflns_limit_l_min       -31

_diffrn_reflns_limit_l_max       31

_diffrn_reflns_theta_min         0.80

_diffrn_reflns_theta_max         25.00

_reflns_number_total             11145

_reflns_number_gt                8465

_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       APEXII,Bruker,2004

_computing_cell_refinement       APEXII,Bruker,2004

_computing_data_reduction        SAINT,Bruker,2004

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'

_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11145
_refine_ls_number_parameters     664
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1464
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.85486(3) 0.89600(3) 0.299888(14) 0.03902(14) Uani 1 1 d . . .
Zr2 Zr 0.81082(3) 0.82119(3) 0.162865(13) 0.03967(14) Uani 1 1 d . . .
O5 O 0.9455(2) 0.9058(2) 0.23326(10) 0.0418(6) Uani 1 1 d . . .
O4 O 0.7130(2) 0.8348(2) 0.22766(9) 0.0383(5) Uani 1 1 d . . .
O1 O 0.6647(2) 0.7065(2) 0.11625(10) 0.0472(6) Uani 1 1 d . . .
N1 N 0.8637(3) 0.6703(3) 0.29049(11) 0.0379(7) Uani 1 1 d . . .
O7 O 0.7429(2) 0.8303(2) 0.34768(10) 0.0436(6) Uani 1 1 d . . .
O3 O 0.7774(3) 0.9654(2) 0.13436(11) 0.0578(7) Uani 1 1 d . . .
O2 O 0.9385(3) 0.7873(2) 0.12680(11) 0.0554(7) Uani 1 1 d . . .
O8 O 1.0125(2) 0.9115(3) 0.34902(11) 0.0558(7) Uani 1 1 d . . .
N2 N 0.8284(3) 0.6161(2) 0.20109(11) 0.0375(7) Uani 1 1 d . . .
C29 C 0.5831(3) 0.6017(3) 0.11387(13) 0.0397(8) Uani 1 1 d . . .
C23 C 0.7659(3) 0.5185(3) 0.15758(16) 0.0463(9) Uani 1 1 d . . .
H23A H 0.7799 0.4418 0.1690 0.056 Uiso 1 1 calc R . .
H23B H 0.8054 0.5317 0.1281 0.056 Uiso 1 1 calc R . .
C24 C 0.6282(3) 0.5090(3) 0.13902(14) 0.0401(8) Uani 1 1 d . . .
C25 C 0.5473(4) 0.4047(3) 0.14357(15) 0.0457(9) Uani 1 1 d . . .
H25 H 0.5784 0.3453 0.1614 0.055 Uiso 1 1 calc R . .
C28 C 0.4590(4) 0.5820(3) 0.08655(14) 0.0456(9) Uani 1 1 d . . .
C26 C 0.4217(4) 0.3864(4) 0.12237(15) 0.0504(10) Uani 1 1 d . . .
C27 C 0.3811(4) 0.4759(4) 0.09323(15) 0.0512(10) Uani 1 1 d . . .
H27 H 0.2971 0.4637 0.0774 0.061 Uiso 1 1 calc R . .
C2 C 0.5764(4) 0.7311(4) 0.38519(14) 0.0458(9) Uani 1 1 d . . .
C22 C 0.7696(3) 0.5998(3) 0.24627(13) 0.0362(8) Uani 1 1 d . . .
H22A H 0.7512 0.5152 0.2516 0.043 Uiso 1 1 calc R . .
H22B H 0.6931 0.6305 0.2415 0.043 Uiso 1 1 calc R . .
C1 C 0.6789(3) 0.7299(3) 0.36099(13) 0.0388(8) Uani 1 1 d . . .
C6 C 0.7202(4) 0.6219(3) 0.35261(14) 0.0423(8) Uani 1 1 d . . .
C15 C 0.8459(4) 0.6244(3) 0.34017(15) 0.0451(9) Uani 1 1 d . . .
H15A H 0.9080 0.6738 0.3684 0.054 Uiso 1 1 calc R . .
H15B H 0.8616 0.5429 0.3394 0.054 Uiso 1 1 calc R . .
C5 C 0.6489(4) 0.5138(3) 0.36078(15) 0.0528(10) Uani 1 1 d . . .
H5 H 0.6750 0.4421 0.3538 0.063 Uiso 1 1 calc R . .
C4 C 0.5409(4) 0.5100(4) 0.37890(16) 0.0548(11) Uani 1 1 d . . .
C3 C 0.5097(4) 0.6192(4) 0.39176(16) 0.0526(10) Uani 1 1 d . . .
H3 H 0.4392 0.6177 0.4058 0.063 Uiso 1 1 calc R . .
C16 C 0.9859(4) 0.6541(5) 0.27681(18) 0.0708(14) Uani 1 1 d . . .
C20 C 1.0511(5) 0.5804(5) 0.1976(2) 0.0785(15) Uani 1 1 d . . .
H20A H 1.0703 0.6506 0.1795 0.094 Uiso 1 1 calc R . .
H20B H 1.0204 0.5107 0.1714 0.094 Uiso 1 1 calc R . .
C21 C 0.9550(4) 0.5959(5) 0.22464(17) 0.0663(13) Uani 1 1 d . . .
C17 C 1.0921(4) 0.6318(5) 0.31290(19) 0.0734(14) Uani 1 1 d . . .
H17A H 1.0669 0.5603 0.3294 0.088 Uiso 1 1 calc R . .
H17B H 1.1219 0.6995 0.3401 0.088 Uiso 1 1 calc R . .
C34 C 0.4106(4) 0.6694(4) 0.04930(16) 0.0565(11) Uani 1 1 d . . .
C7 C 0.5443(4) 0.8490(4) 0.40561(16) 0.0539(10) Uani 1 1 d . . .
C10 C 0.4375(5) 0.8262(5) 0.4351(2) 0.0845(16) Uani 1 1 d . . .
H10A H 0.4203 0.9021 0.4474 0.127 Uiso 1 1 calc R . .
H10B H 0.4614 0.7834 0.4644 0.127 Uiso 1 1 calc R . .
H10C H 0.3643 0.7789 0.4121 0.127 Uiso 1 1 calc R . .
O6 O 0.8297(3) 1.0579(2) 0.30936(12) 0.0603(8) Uani 1 1 d . . .
C49 C 0.4988(4) 0.7452(4) 0.2309(2) 0.0631(12) Uani 1 1 d . . .
H49A H 0.5006 0.6703 0.2116 0.095 Uiso 1 1 calc R . .
H49B H 0.4161 0.7609 0.2232 0.095 Uiso 1 1 calc R . .
H49C H 0.5233 0.7399 0.2676 0.095 Uiso 1 1 calc R . .
C53 C 1.1034(5) 0.9364(5) 0.39591(19) 0.0755(14) Uani 1 1 d . . .
H53 H 1.1469 0.8687 0.3981 0.091 Uiso 1 1 calc R . .
C19 C 1.1664(4) 0.5637(5) 0.2319(2) 0.0799(15) Uani 1 1 d . . .
H19A H 1.1637 0.4775 0.2310 0.096 Uiso 1 1 calc R . .
H19B H 1.2354 0.5974 0.2165 0.096 Uiso 1 1 calc R . .
C44 C 1.0548(4) 0.9924(4) 0.2288(2) 0.0742(15) Uani 1 1 d . . .
H44 H 1.0422 0.9907 0.1907 0.089 Uiso 1 1 calc R . .
C8 C 0.5067(5) 0.9235(4) 0.3624(2) 0.0767(14) Uani 1 1 d . . .
H8A H 0.5749 0.9456 0.3454 0.115 Uiso 1 1 calc R . .
H8B H 0.4851 0.9952 0.3767 0.115 Uiso 1 1 calc R . .
H8C H 0.4363 0.8772 0.3374 0.115 Uiso 1 1 calc R . .
C18 C 1.1953(4) 0.6144(6) 0.2866(2) 0.0870(17) Uani 1 1 d . . .
H18A H 1.2504 0.6925 0.2895 0.104 Uiso 1 1 calc R . .
H18B H 1.2423 0.5629 0.3065 0.104 Uiso 1 1 calc R . .
C47 C 0.5838(4) 0.8418(5) 0.2162(3) 0.092(2) Uani 1 1 d . . .
H47 H 0.5645 0.8202 0.1782 0.110 Uiso 1 1 calc R . .
C30 C 0.3323(4) 0.2715(4) 0.1285(2) 0.0708(13) Uani 1 1 d . . .
C45 C 1.1692(4) 0.9475(5) 0.2403(3) 0.0847(17) Uani 1 1 d . . .
H45A H 1.2379 1.0095 0.2376 0.127 Uiso 1 1 calc R . .
H45B H 1.1639 0.8784 0.2159 0.127 Uiso 1 1 calc R . .
H45C H 1.1816 0.9248 0.2752 0.127 Uiso 1 1 calc R . .
C37 C 0.4083(6) 0.7888(5) 0.0778(2) 0.0925(18) Uani 1 1 d . . .
H37A H 0.3667 0.7754 0.1062 0.139 Uiso 1 1 calc R . .
H37B H 0.3647 0.8350 0.0541 0.139 Uiso 1 1 calc R . .
H37C H 0.4921 0.8323 0.0913 0.139 Uiso 1 1 calc R . .
C11 C 0.4600(5) 0.3885(4) 0.3847(2) 0.0788(15) Uani 1 1 d . . .
C36 C 0.4926(5) 0.6874(6) 0.0091(2) 0.0875(17) Uani 1 1 d . . .
H36A H 0.4603 0.7379 -0.0157 0.131 Uiso 1 1 calc R . .
H36B H 0.4929 0.6105 -0.0089 0.131 Uiso 1 1 calc R . .
H36C H 0.5760 0.7252 0.0265 0.131 Uiso 1 1 calc R . .
C48 C 0.5601(5) 0.9622(5) 0.2185(3) 0.0869(17) Uani 1 1 d . . .
H48A H 0.5734 0.9955 0.2543 0.130 Uiso 1 1 calc R . .
H48B H 0.4755 0.9601 0.2013 0.130 Uiso 1 1 calc R . .
H48C H 0.6155 1.0115 0.2013 0.130 Uiso 1 1 calc R . .
C9 C 0.6587(5) 0.9217(5) 0.4447(2) 0.0924(18) Uani 1 1 d . . .
H9A H 0.7243 0.9467 0.4267 0.139 Uiso 1 1 calc R . .
H9B H 0.6860 0.8724 0.4710 0.139 Uiso 1 1 calc R . .
H9C H 0.6374 0.9916 0.4608 0.139 Uiso 1 1 calc R . .
C46 C 1.0515(6) 1.1128(5) 0.2431(4) 0.131(3) Uani 1 1 d . . .
H46A H 1.0515 1.1245 0.2797 0.197 Uiso 1 1 calc R . .
H46B H 0.9774 1.1322 0.2232 0.197 Uiso 1 1 calc R . .
H46C H 1.1234 1.1644 0.2362 0.197 Uiso 1 1 calc R . .
C38 C 1.0079(5) 0.7713(5) 0.0885(2) 0.0790(15) Uani 1 1 d . . .
H38 H 1.0788 0.7395 0.1063 0.095 Uiso 1 1 calc R . .
C35 C 0.2792(5) 0.6160(6) 0.0181(3) 0.112(2) Uani 1 1 d . . .
H35A H 0.2243 0.5983 0.0417 0.169 Uiso 1 1 calc R . .
H35B H 0.2799 0.5430 -0.0029 0.169 Uiso 1 1 calc R . .
H35C H 0.2508 0.6730 -0.0042 0.169 Uiso 1 1 calc R . .
C50 C 0.8125(9) 1.1735(5) 0.3262(3) 0.123(3) Uani 1 1 d . . .
H50 H 0.7260 1.1501 0.3299 0.148 Uiso 1 1 calc R . .
C54 C 1.1961(6) 1.0445(6) 0.3964(3) 0.116(3) Uani 1 1 d . . .
H54A H 1.2216 1.0436 0.3635 0.175 Uiso 1 1 calc R . .
H54B H 1.2669 1.0469 0.4241 0.175 Uiso 1 1 calc R . .
H54C H 1.1611 1.1145 0.4019 0.175 Uiso 1 1 calc R . .
C55 C 1.0428(9) 0.9395(10) 0.4406(2) 0.183(5) Uani 1 1 d . . .
H55A H 1.0189 1.0161 0.4454 0.274 Uiso 1 1 calc R . .
H55B H 1.0997 0.9286 0.4715 0.274 Uiso 1 1 calc R . .
H55C H 0.9702 0.8760 0.4341 0.274 Uiso 1 1 calc R . .
C41 C 0.7566(10) 1.0552(5) 0.1029(2) 0.148(4) Uani 1 1 d . . .
H41 H 0.6706 1.0496 0.1071 0.178 Uiso 1 1 calc R . .
C33 C 0.2007(6) 0.2843(7) 0.1179(4) 0.174(5) Uani 1 1 d . . .
H33A H 0.1718 0.2857 0.0811 0.261 Uiso 1 1 calc R . .
H33B H 0.1939 0.3583 0.1365 0.261 Uiso 1 1 calc R . .
H33C H 0.1509 0.2174 0.1293 0.261 Uiso 1 1 calc R . .
C43 C 0.7934(13) 1.1722(6) 0.1258(4) 0.211(6) Uani 1 1 d . . .
H43A H 0.7978 1.1742 0.1628 0.317 Uiso 1 1 calc R . .
H43B H 0.7342 1.2186 0.1111 0.317 Uiso 1 1 calc R . .
H43C H 0.8738 1.2058 0.1196 0.317 Uiso 1 1 calc R . .
C42 C 0.7217(11) 1.0199(7) 0.0499(3) 0.183(5) Uani 1 1 d . . .
H42A H 0.6332 1.0115 0.0389 0.274 Uiso 1 1 calc R . .
H42B H 0.7446 0.9440 0.0422 0.274 Uiso 1 1 calc R . .
H42C H 0.7630 1.0797 0.0317 0.274 Uiso 1 1 calc R . .
C31 C 0.3601(8) 0.2442(10) 0.1849(4) 0.219(7) Uani 1 1 d . . .
H31A H 0.2913 0.1870 0.1911 0.329 Uiso 1 1 calc R . .
H31B H 0.3725 0.3173 0.2079 0.329 Uiso 1 1 calc R . .
H31C H 0.4340 0.2109 0.1912 0.329 Uiso 1 1 calc R . .
C51 C 0.7916(12) 1.2471(6) 0.2851(3) 0.186(5) Uani 1 1 d . . .
H51A H 0.8013 1.3294 0.2997 0.278 Uiso 1 1 calc R . .
H51B H 0.7088 1.2195 0.2645 0.278 Uiso 1 1 calc R . .
H51C H 0.8508 1.2420 0.2634 0.278 Uiso 1 1 calc R . .
C52 C 0.8626(13) 1.2132(9) 0.3753(4) 0.258(8) Uani 1 1 d . . .
H52A H 0.9469 1.2548 0.3782 0.387 Uiso 1 1 calc R . .
H52B H 0.8617 1.1463 0.3957 0.387 Uiso 1 1 calc R . .
H52C H 0.8158 1.2678 0.3881 0.387 Uiso 1 1 calc R . .
C32 C 0.3503(12) 0.1702(7) 0.0945(5) 0.268(9) Uani 1 1 d . . .
H32A H 0.3217 0.1812 0.0586 0.401 Uiso 1 1 calc R . .
H32B H 0.3038 0.0961 0.1021 0.401 Uiso 1 1 calc R . .
H32C H 0.4371 0.1671 0.1007 0.401 Uiso 1 1 calc R . .
C39 C 0.9421(7) 0.6776(8) 0.0468(3) 0.148(4) Uani 1 1 d . . .
H39A H 0.9171 0.6042 0.0613 0.223 Uiso 1 1 calc R . .
H39B H 0.9959 0.6646 0.0234 0.223 Uiso 1 1 calc R . .
H39C H 0.8697 0.7020 0.0279 0.223 Uiso 1 1 calc R . .
C40 C 1.0624(10) 0.8845(7) 0.0735(4) 0.186(5) Uani 1 1 d . . .
H40A H 0.9978 0.9258 0.0596 0.279 Uiso 1 1 calc R . .
H40B H 1.1091 0.8701 0.0474 0.279 Uiso 1 1 calc R . .
H40C H 1.1169 0.9332 0.1035 0.279 Uiso 1 1 calc R . .
C12 C 0.3460(12) 0.4018(9) 0.4000(8) 0.338(12) Uani 1 1 d . . .
H12A H 0.2935 0.4309 0.3723 0.507 Uiso 1 1 calc R . .
H12B H 0.3644 0.4583 0.4310 0.507 Uiso 1 1 calc R . .
H12C H 0.3038 0.3250 0.4070 0.507 Uiso 1 1 calc R . .
C13 C 0.5240(12) 0.3305(10) 0.4248(5) 0.275(9) Uani 1 1 d . . .
H13A H 0.4809 0.2484 0.4230 0.413 Uiso 1 1 calc R . .
H13B H 0.5268 0.3724 0.4584 0.413 Uiso 1 1 calc R . .
H13C H 0.6073 0.3318 0.4202 0.413 Uiso 1 1 calc R . .
C14 C 0.4303(15) 0.3112(10) 0.3384(4) 0.309(11) Uani 1 1 d . . .
H14A H 0.4676 0.3502 0.3125 0.464 Uiso 1 1 calc R . .
H14B H 0.3415 0.2913 0.3263 0.464 Uiso 1 1 calc R . .
H14C H 0.4613 0.2388 0.3445 0.464 Uiso 1 1 calc R . .
C58 C 1.009(3) 0.408(5) 0.5045(12) 0.42(4) Uani 1 1 d D . .
C57 C 0.898(3) 0.415(5) 0.5185(15) 0.47(4) Uani 1 1 d D . .
C56 C 0.905(6) 0.519(4) 0.4939(16) 0.61(7) Uani 1 1 d D . .
C59 C 1.134(3) 0.382(4) 0.5029(13) 0.357(18) Uani 1 1 d 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 O6 1.911(2) . ?
Zr1 O8 1.941(3) . ?
Zr1 O7 2.026(2) . ?
Zr1 O5 2.185(2) . ?
Zr1 O4 2.195(2) . ?
Zr1 N1 2.573(3) . ?
Zr1 Zr2 3.5480(5) . ?
Zr2 O3 1.915(3) . ?
Zr2 O2 1.937(3) . ?
Zr2 O1 2.015(2) . ?
Zr2 O5 2.173(2) . ?
Zr2 O4 2.204(2) . ?
Zr2 N2 2.625(3) . ?
O5 C44 1.451(4) . ?
O4 C47 1.434(5) . ?
O1 C29 1.348(4) . ?
N1 C22 1.473(4) . ?
N1 C15 1.476(5) . ?
N1 C16 1.517(5) . ?
O7 C1 1.338(4) . ?
O3 C41 1.383(6) . ?
O2 C38 1.403(5) . ?
O8 C53 1.408(5) . ?
N2 C22 1.471(4) . ?
N2 C23 1.494(4) . ?
N2 C21 1.496(5) . ?
C29 C24 1.401(5) . ?
C29 C28 1.402(5) . ?
C23 C24 1.502(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.380(5) . ?
C25 C26 1.376(5) . ?
C25 H25 0.9300 . ?
C28 C27 1.395(5) . ?
C28 C34 1.539(5) . ?
C26 C27 1.403(6) . ?
C26 C30 1.529(5) . ?
C27 H27 0.9300 . ?
C2 C3 1.391(5) . ?
C2 C1 1.416(5) . ?
C2 C7 1.530(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C1 C6 1.401(5) . ?
C6 C5 1.390(5) . ?
C6 C15 1.499(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C5 C4 1.375(6) . ?
C5 H5 0.9300 . ?
C4 C3 1.381(6) . ?
C4 C11 1.539(6) . ?
C3 H3 0.9300 . ?
C16 C21 1.423(6) . ?
C16 C17 1.441(6) . ?
C20 C21 1.426(6) . ?
C20 C19 1.473(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C17 C18 1.489(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C34 C37 1.502(7) . ?
C34 C35 1.526(7) . ?
C34 C36 1.529(7) . ?
C7 C8 1.506(6) . ?
C7 C9 1.530(6) . ?
C7 C10 1.539(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O6 C50 1.410(6) . ?
C49 C47 1.441(6) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C53 C54 1.450(7) . ?
C53 C55 1.464(9) . ?
C53 H53 0.9800 . ?
C19 C18 1.457(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C44 C46 1.396(7) . ?
C44 C45 1.447(7) . ?
C44 H44 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C47 C48 1.435(7) . ?
C47 H47 0.9800 . ?
C30 C32 1.466(10) . ?
C30 C33 1.479(8) . ?
C30 C31 1.520(10) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C11 C14 1.388(10) . ?
C11 C13 1.427(10) . ?
C11 C12 1.439(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C38 C40 1.434(8) . ?
C38 C39 1.448(8) . ?
C38 H38 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C50 C52 1.310(10) . ?
C50 C51 1.422(9) . ?
C50 H50 0.9800 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C41 C43 1.368(10) . ?
C41 C42 1.375(9) . ?
C41 H41 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C58 C56 1.14(6) 2_766 ?
C58 C57 1.380(2) . ?
C58 C59 1.488(19) . ?
C58 C56 1.86(5) . ?
C57 C56 1.380(2) . ?
C56 C58 1.14(6) 2_766 ?
C56 C59 1.29(5) 2_766 ?
C59 C56 1.29(5) 2_766 ?

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
O6 Zr1 O8 99.79(13) . . ?
O6 Zr1 O7 95.25(11) . . ?
O8 Zr1 O7 97.28(11) . . ?
O6 Zr1 O5 100.37(11) . . ?
O8 Zr1 O5 92.17(11) . . ?
O7 Zr1 O5 160.11(9) . . ?
O6 Zr1 O4 97.59(11) . . ?
O8 Zr1 O4 157.83(11) . . ?
O7 Zr1 O4 94.72(9) . . ?
O5 Zr1 O4 71.16(9) . . ?
O6 Zr1 N1 173.11(11) . . ?
O8 Zr1 N1 83.81(10) . . ?
O7 Zr1 N1 78.40(9) . . ?
O5 Zr1 N1 85.29(9) . . ?
O4 Zr1 N1 80.42(9) . . ?
O6 Zr1 Zr2 105.80(9) . . ?
O8 Zr1 Zr2 124.27(9) . . ?
O7 Zr1 Zr2 127.75(7) . . ?
O5 Zr1 Zr2 35.38(6) . . ?
O4 Zr1 Zr2 36.32(6) . . ?
N1 Zr1 Zr2 76.55(6) . . ?
O3 Zr2 O2 100.38(12) . . ?
O3 Zr2 O1 96.72(11) . . ?
O2 Zr2 O1 97.95(11) . . ?
O3 Zr2 O5 98.02(11) . . ?
O2 Zr2 O5 93.06(11) . . ?
O1 Zr2 O5 159.69(10) . . ?
O3 Zr2 O4 97.01(11) . . ?
O2 Zr2 O4 158.06(11) . . ?
O1 Zr2 O4 93.17(10) . . ?
O5 Zr2 O4 71.23(9) . . ?
O3 Zr2 N2 173.30(11) . . ?
O2 Zr2 N2 84.79(10) . . ?
O1 Zr2 N2 78.24(9) . . ?
O5 Zr2 N2 85.87(9) . . ?
O4 Zr2 N2 79.01(8) . . ?
O3 Zr2 Zr1 103.99(9) . . ?
O2 Zr2 Zr1 125.14(8) . . ?
O1 Zr2 Zr1 126.40(7) . . ?
O5 Zr2 Zr1 35.62(6) . . ?
O4 Zr2 Zr1 36.16(6) . . ?
N2 Zr2 Zr1 76.03(6) . . ?
C44 O5 Zr2 119.4(3) . . ?
C44 O5 Zr1 127.2(3) . . ?
Zr2 O5 Zr1 109.00(10) . . ?
C47 O4 Zr1 129.8(3) . . ?
C47 O4 Zr2 119.2(3) . . ?
Zr1 O4 Zr2 107.52(9) . . ?
C29 O1 Zr2 143.6(2) . . ?
C22 N1 C15 110.5(3) . . ?
C22 N1 C16 103.2(3) . . ?
C15 N1 C16 113.1(3) . . ?
C22 N1 Zr1 113.06(19) . . ?
C15 N1 Zr1 107.1(2) . . ?
C16 N1 Zr1 110.0(3) . . ?
C1 O7 Zr1 144.7(2) . . ?
C41 O3 Zr2 166.3(4) . . ?
C38 O2 Zr2 163.6(3) . . ?
C53 O8 Zr1 160.9(3) . . ?
C22 N2 C23 109.9(3) . . ?
C22 N2 C21 99.2(3) . . ?
C23 N2 C21 109.7(3) . . ?
C22 N2 Zr2 113.28(19) . . ?
C23 N2 Zr2 106.2(2) . . ?
C21 N2 Zr2 118.4(3) . . ?
O1 C29 C24 117.1(3) . . ?
O1 C29 C28 123.0(3) . . ?
C24 C29 C28 119.9(3) . . ?
N2 C23 C24 115.6(3) . . ?
N2 C23 H23A 108.4 . . ?
C24 C23 H23A 108.4 . . ?
N2 C23 H23B 108.4 . . ?
C24 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C29 120.3(3) . . ?
C25 C24 C23 119.4(3) . . ?
C29 C24 C23 120.1(3) . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C27 C28 C29 116.6(3) . . ?
C27 C28 C34 121.0(3) . . ?
C29 C28 C34 122.4(3) . . ?
C25 C26 C27 116.6(3) . . ?
C25 C26 C30 121.4(4) . . ?
C27 C26 C30 121.9(4) . . ?
C28 C27 C26 124.0(4) . . ?
C28 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
C3 C2 C1 116.4(4) . . ?
C3 C2 C7 121.5(4) . . ?
C1 C2 C7 122.0(3) . . ?
N2 C22 N1 103.8(2) . . ?
N2 C22 H22A 111.0 . . ?
N1 C22 H22A 111.0 . . ?
N2 C22 H22B 111.0 . . ?
N1 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
O7 C1 C6 117.8(3) . . ?
O7 C1 C2 122.2(3) . . ?
C6 C1 C2 119.9(3) . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C15 120.2(3) . . ?
C1 C6 C15 120.2(3) . . ?
N1 C15 C6 116.0(3) . . ?
N1 C15 H15A 108.3 . . ?
C6 C15 H15A 108.3 . . ?
N1 C15 H15B 108.3 . . ?
C6 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C4 C5 C6 122.0(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 C11 120.8(4) . . ?
C3 C4 C11 122.1(4) . . ?
C4 C3 C2 124.5(4) . . ?
C4 C3 H3 117.8 . . ?
C2 C3 H3 117.8 . . ?
C21 C16 C17 119.6(4) . . ?
C21 C16 N1 106.0(3) . . ?
C17 C16 N1 125.4(4) . . ?
C21 C20 C19 113.8(4) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C16 C21 C20 120.1(4) . . ?
C16 C21 N2 106.4(3) . . ?
C20 C21 N2 126.6(4) . . ?
C16 C17 C18 112.1(4) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C37 C34 C35 108.0(5) . . ?
C37 C34 C36 110.5(4) . . ?
C35 C34 C36 105.9(4) . . ?
C37 C34 C28 112.4(4) . . ?
C35 C34 C28 111.3(4) . . ?
C36 C34 C28 108.6(4) . . ?
C8 C7 C9 109.4(4) . . ?
C8 C7 C2 112.3(3) . . ?
C9 C7 C2 108.3(4) . . ?
C8 C7 C10 107.8(4) . . ?
C9 C7 C10 107.0(4) . . ?
C2 C7 C10 112.0(4) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C50 O6 Zr1 169.2(3) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O8 C53 C54 112.1(4) . . ?
O8 C53 C55 109.7(5) . . ?
C54 C53 C55 113.4(6) . . ?
O8 C53 H53 107.1 . . ?
C54 C53 H53 107.1 . . ?
C55 C53 H53 107.1 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 H19A 107.6 . . ?
C20 C19 H19A 107.6 . . ?
C18 C19 H19B 107.6 . . ?
C20 C19 H19B 107.6 . . ?
H19A C19 H19B 107.0 . . ?
C46 C44 C45 121.6(5) . . ?
C46 C44 O5 114.7(4) . . ?
C45 C44 O5 113.6(4) . . ?
C46 C44 H44 100.7 . . ?
C45 C44 H44 100.7 . . ?
O5 C44 H44 100.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18A 107.5 . . ?
C17 C18 H18A 107.5 . . ?
C19 C18 H18B 107.5 . . ?
C17 C18 H18B 107.5 . . ?
H18A C18 H18B 107.0 . . ?
O4 C47 C48 114.9(4) . . ?
O4 C47 C49 116.4(4) . . ?
C48 C47 C49 120.3(4) . . ?
O4 C47 H47 99.7 . . ?
C48 C47 H47 99.7 . . ?
C49 C47 H47 99.7 . . ?
C32 C30 C33 111.3(8) . . ?
C32 C30 C31 108.9(8) . . ?
C33 C30 C31 105.1(7) . . ?
C32 C30 C26 109.2(4) . . ?
C33 C30 C26 112.8(5) . . ?
C31 C30 C26 109.5(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C11 C13 108.3(10) . . ?
C14 C11 C12 108.3(11) . . ?
C13 C11 C12 105.4(9) . . ?
C14 C11 C4 111.2(5) . . ?
C13 C11 C4 110.5(5) . . ?
C12 C11 C4 112.9(5) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 C38 C40 111.8(5) . . ?
O2 C38 C39 112.4(4) . . ?
C40 C38 C39 116.9(6) . . ?
O2 C38 H38 104.8 . . ?
C40 C38 H38 104.8 . . ?
C39 C38 H38 104.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C52 C50 O6 115.4(6) . . ?
C52 C50 C51 125.4(8) . . ?
O6 C50 C51 113.6(5) . . ?
C52 C50 H50 97.9 . . ?
O6 C50 H50 97.9 . . ?
C51 C50 H50 97.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C43 C41 C42 125.3(6) . . ?
C43 C41 O3 117.3(6) . . ?
C42 C41 O3 116.3(6) . . ?
C43 C41 H41 93.5 . . ?
C42 C41 H41 93.5 . . ?
O3 C41 H41 93.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C56 C58 C57 130(6) 2_766 . ?
C56 C58 C59 57(3) 2_766 . ?
C57 C58 C59 164(5) . . ?
C56 C58 C56 91(6) 2_766 . ?
C57 C58 C56 47.5(13) . . ?
C59 C58 C56 146(6) . . ?
C58 C57 C56 85(3) . . ?
C58 C56 C59 75(3) 2_766 2_766 ?
C58 C56 C57 128(6) 2_766 . ?
C59 C56 C57 137(6) 2_766 . ?
C58 C56 C58 89(6) 2_766 . ?
C59 C56 C58 161(5) 2_766 . ?
C57 C56 C58 47.5(13) . . ?
C56 C59 C58 48(3) 2_766 . ?

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
O6 Zr1 Zr2 O3 1.46(12) . . . . ?
O8 Zr1 Zr2 O3 -112.52(14) . . . . ?
O7 Zr1 Zr2 O3 111.30(13) . . . . ?
O5 Zr1 Zr2 O3 -84.22(14) . . . . ?
O4 Zr1 Zr2 O3 82.66(13) . . . . ?
N1 Zr1 Zr2 O3 174.76(11) . . . . ?
O6 Zr1 Zr2 O2 115.20(14) . . . . ?
O8 Zr1 Zr2 O2 1.21(14) . . . . ?
O7 Zr1 Zr2 O2 -134.97(14) . . . . ?
O5 Zr1 Zr2 O2 29.52(15) . . . . ?
O4 Zr1 Zr2 O2 -163.61(14) . . . . ?
N1 Zr1 Zr2 O2 -71.51(12) . . . . ?
O6 Zr1 Zr2 O1 -108.01(13) . . . . ?
O8 Zr1 Zr2 O1 138.00(14) . . . . ?
O7 Zr1 Zr2 O1 1.82(13) . . . . ?
O5 Zr1 Zr2 O1 166.31(14) . . . . ?
O4 Zr1 Zr2 O1 -26.81(14) . . . . ?
N1 Zr1 Zr2 O1 65.29(11) . . . . ?
O6 Zr1 Zr2 O5 85.68(14) . . . . ?
O8 Zr1 Zr2 O5 -28.31(15) . . . . ?
O7 Zr1 Zr2 O5 -164.49(14) . . . . ?
O4 Zr1 Zr2 O5 166.88(14) . . . . ?
N1 Zr1 Zr2 O5 -101.02(12) . . . . ?
O6 Zr1 Zr2 O4 -81.20(13) . . . . ?
O8 Zr1 Zr2 O4 164.81(14) . . . . ?
O7 Zr1 Zr2 O4 28.64(13) . . . . ?
O5 Zr1 Zr2 O4 -166.88(14) . . . . ?
N1 Zr1 Zr2 O4 92.10(11) . . . . ?
O6 Zr1 Zr2 N2 -171.63(11) . . . . ?
O8 Zr1 Zr2 N2 74.38(12) . . . . ?
O7 Zr1 Zr2 N2 -61.79(11) . . . . ?
O5 Zr1 Zr2 N2 102.69(12) . . . . ?
O4 Zr1 Zr2 N2 -90.43(11) . . . . ?
N1 Zr1 Zr2 N2 1.67(9) . . . . ?
O3 Zr2 O5 C44 -55.1(3) . . . . ?
O2 Zr2 O5 C44 45.8(3) . . . . ?
O1 Zr2 O5 C44 168.7(3) . . . . ?
O4 Zr2 O5 C44 -149.9(3) . . . . ?
N2 Zr2 O5 C44 130.3(3) . . . . ?
Zr1 Zr2 O5 C44 -158.0(3) . . . . ?
O3 Zr2 O5 Zr1 102.85(13) . . . . ?
O2 Zr2 O5 Zr1 -156.20(12) . . . . ?
O1 Zr2 O5 Zr1 -33.3(3) . . . . ?
O4 Zr2 O5 Zr1 8.13(9) . . . . ?
N2 Zr2 O5 Zr1 -71.66(11) . . . . ?
O6 Zr1 O5 C44 53.1(3) . . . . ?
O8 Zr1 O5 C44 -47.3(3) . . . . ?
O7 Zr1 O5 C44 -165.8(3) . . . . ?
O4 Zr1 O5 C44 147.7(3) . . . . ?
N1 Zr1 O5 C44 -130.9(3) . . . . ?
Zr2 Zr1 O5 C44 155.8(4) . . . . ?
O6 Zr1 O5 Zr2 -102.73(13) . . . . ?
O8 Zr1 O5 Zr2 156.91(12) . . . . ?
O7 Zr1 O5 Zr2 38.4(3) . . . . ?
O4 Zr1 O5 Zr2 -8.17(9) . . . . ?
N1 Zr1 O5 Zr2 73.30(11) . . . . ?
O6 Zr1 O4 C47 -51.9(3) . . . . ?
O8 Zr1 O4 C47 166.7(3) . . . . ?
O7 Zr1 O4 C47 44.1(3) . . . . ?
O5 Zr1 O4 C47 -150.3(3) . . . . ?
N1 Zr1 O4 C47 121.4(3) . . . . ?
Zr2 Zr1 O4 C47 -158.3(3) . . . . ?
O6 Zr1 O4 Zr2 106.40(11) . . . . ?
O8 Zr1 O4 Zr2 -35.0(3) . . . . ?
O7 Zr1 O4 Zr2 -157.65(10) . . . . ?
O5 Zr1 O4 Zr2 7.98(8) . . . . ?
N1 Zr1 O4 Zr2 -80.28(10) . . . . ?
O3 Zr2 O4 C47 56.8(3) . . . . ?
O2 Zr2 O4 C47 -160.9(3) . . . . ?
O1 Zr2 O4 C47 -40.3(3) . . . . ?
O5 Zr2 O4 C47 152.9(3) . . . . ?
N2 Zr2 O4 C47 -117.7(3) . . . . ?
Zr1 Zr2 O4 C47 161.0(3) . . . . ?
O3 Zr2 O4 Zr1 -104.15(11) . . . . ?
O2 Zr2 O4 Zr1 38.1(3) . . . . ?
O1 Zr2 O4 Zr1 158.68(11) . . . . ?
O5 Zr2 O4 Zr1 -8.03(8) . . . . ?
N2 Zr2 O4 Zr1 81.31(10) . . . . ?
O3 Zr2 O1 C29 -149.9(4) . . . . ?
O2 Zr2 O1 C29 108.5(4) . . . . ?
O5 Zr2 O1 C29 -13.6(6) . . . . ?
O4 Zr2 O1 C29 -52.5(4) . . . . ?
N2 Zr2 O1 C29 25.6(4) . . . . ?
Zr1 Zr2 O1 C29 -37.0(4) . . . . ?
O6 Zr1 N1 C22 69.5(10) . . . . ?
O8 Zr1 N1 C22 -168.7(2) . . . . ?
O7 Zr1 N1 C22 92.5(2) . . . . ?
O5 Zr1 N1 C22 -76.0(2) . . . . ?
O4 Zr1 N1 C22 -4.3(2) . . . . ?
Zr2 Zr1 N1 C22 -41.22(19) . . . . ?
O6 Zr1 N1 C15 -52.5(10) . . . . ?
O8 Zr1 N1 C15 69.4(2) . . . . ?
O7 Zr1 N1 C15 -29.4(2) . . . . ?
O5 Zr1 N1 C15 162.1(2) . . . . ?
O4 Zr1 N1 C15 -126.3(2) . . . . ?
Zr2 Zr1 N1 C15 -163.2(2) . . . . ?
O6 Zr1 N1 C16 -175.7(9) . . . . ?
O8 Zr1 N1 C16 -53.9(2) . . . . ?
O7 Zr1 N1 C16 -152.6(2) . . . . ?
O5 Zr1 N1 C16 38.8(2) . . . . ?
O4 Zr1 N1 C16 110.5(2) . . . . ?
Zr2 Zr1 N1 C16 73.6(2) . . . . ?
O6 Zr1 O7 C1 162.2(4) . . . . ?
O8 Zr1 O7 C1 -97.2(4) . . . . ?
O5 Zr1 O7 C1 20.5(6) . . . . ?
O4 Zr1 O7 C1 64.1(4) . . . . ?
N1 Zr1 O7 C1 -15.1(4) . . . . ?
Zr2 Zr1 O7 C1 47.6(4) . . . . ?
O2 Zr2 O3 C41 39(2) . . . . ?
O1 Zr2 O3 C41 -60(2) . . . . ?
O5 Zr2 O3 C41 134(2) . . . . ?
O4 Zr2 O3 C41 -154(2) . . . . ?
N2 Zr2 O3 C41 -101(2) . . . . ?
Zr1 Zr2 O3 C41 170(2) . . . . ?
O3 Zr2 O2 C38 -43.2(10) . . . . ?
O1 Zr2 O2 C38 55.2(10) . . . . ?
O5 Zr2 O2 C38 -142.0(10) . . . . ?
O4 Zr2 O2 C38 174.9(9) . . . . ?
N2 Zr2 O2 C38 132.5(10) . . . . ?
Zr1 Zr2 O2 C38 -158.7(10) . . . . ?
O6 Zr1 O8 C53 55.7(9) . . . . ?
O7 Zr1 O8 C53 -40.9(9) . . . . ?
O5 Zr1 O8 C53 156.6(9) . . . . ?
O4 Zr1 O8 C53 -163.1(8) . . . . ?
N1 Zr1 O8 C53 -118.3(9) . . . . ?
Zr2 Zr1 O8 C53 172.6(8) . . . . ?
O3 Zr2 N2 C22 -54.2(10) . . . . ?
O2 Zr2 N2 C22 165.0(2) . . . . ?
O1 Zr2 N2 C22 -95.7(2) . . . . ?
O5 Zr2 N2 C22 71.6(2) . . . . ?
O4 Zr2 N2 C22 -0.1(2) . . . . ?
Zr1 Zr2 N2 C22 36.84(19) . . . . ?
O3 Zr2 N2 C23 66.5(10) . . . . ?
O2 Zr2 N2 C23 -74.3(2) . . . . ?
O1 Zr2 N2 C23 25.0(2) . . . . ?
O5 Zr2 N2 C23 -167.7(2) . . . . ?
O4 Zr2 N2 C23 120.6(2) . . . . ?
Zr1 Zr2 N2 C23 157.5(2) . . . . ?
O3 Zr2 N2 C21 -169.6(9) . . . . ?
O2 Zr2 N2 C21 49.5(3) . . . . ?
O1 Zr2 N2 C21 148.8(3) . . . . ?
O5 Zr2 N2 C21 -43.9(3) . . . . ?
O4 Zr2 N2 C21 -115.6(3) . . . . ?
Zr1 Zr2 N2 C21 -78.7(2) . . . . ?
Zr2 O1 C29 C24 -36.8(6) . . . . ?
Zr2 O1 C29 C28 145.0(3) . . . . ?
C22 N2 C23 C24 57.5(4) . . . . ?
C21 N2 C23 C24 165.6(3) . . . . ?
Zr2 N2 C23 C24 -65.4(3) . . . . ?
O1 C29 C24 C25 172.3(3) . . . . ?
C28 C29 C24 C25 -9.4(5) . . . . ?
O1 C29 C24 C23 -12.3(5) . . . . ?
C28 C29 C24 C23 165.9(3) . . . . ?
N2 C23 C24 C25 -117.8(4) . . . . ?
N2 C23 C24 C29 66.8(5) . . . . ?
C29 C24 C25 C26 2.2(6) . . . . ?
C23 C24 C25 C26 -173.2(4) . . . . ?
O1 C29 C28 C27 -171.6(3) . . . . ?
C24 C29 C28 C27 10.2(5) . . . . ?
O1 C29 C28 C34 10.6(6) . . . . ?
C24 C29 C28 C34 -167.5(4) . . . . ?
C24 C25 C26 C27 3.7(6) . . . . ?
C24 C25 C26 C30 -178.9(4) . . . . ?
C29 C28 C27 C26 -4.4(6) . . . . ?
C34 C28 C27 C26 173.4(4) . . . . ?
C25 C26 C27 C28 -2.5(6) . . . . ?
C30 C26 C27 C28 -179.9(4) . . . . ?
C23 N2 C22 N1 160.4(3) . . . . ?
C21 N2 C22 N1 45.5(3) . . . . ?
Zr2 N2 C22 N1 -80.9(2) . . . . ?
C15 N1 C22 N2 -155.7(3) . . . . ?
C16 N1 C22 N2 -34.6(3) . . . . ?
Zr1 N1 C22 N2 84.2(2) . . . . ?
Zr1 O7 C1 C6 26.5(6) . . . . ?
Zr1 O7 C1 C2 -156.6(3) . . . . ?
C3 C2 C1 O7 173.2(3) . . . . ?
C7 C2 C1 O7 -9.8(5) . . . . ?
C3 C2 C1 C6 -10.0(5) . . . . ?
C7 C2 C1 C6 167.0(3) . . . . ?
O7 C1 C6 C5 -173.3(3) . . . . ?
C2 C1 C6 C5 9.7(5) . . . . ?
O7 C1 C6 C15 12.8(5) . . . . ?
C2 C1 C6 C15 -164.2(3) . . . . ?
C22 N1 C15 C6 -56.8(4) . . . . ?
C16 N1 C15 C6 -172.0(3) . . . . ?
Zr1 N1 C15 C6 66.7(3) . . . . ?
C5 C6 C15 N1 122.0(4) . . . . ?
C1 C6 C15 N1 -64.1(5) . . . . ?
C1 C6 C5 C4 -2.6(6) . . . . ?
C15 C6 C5 C4 171.3(4) . . . . ?
C6 C5 C4 C3 -3.8(6) . . . . ?
C6 C5 C4 C11 176.6(4) . . . . ?
C5 C4 C3 C2 3.3(6) . . . . ?
C11 C4 C3 C2 -177.1(4) . . . . ?
C1 C2 C3 C4 3.6(6) . . . . ?
C7 C2 C3 C4 -173.4(4) . . . . ?
C22 N1 C16 C21 9.1(5) . . . . ?
C15 N1 C16 C21 128.5(4) . . . . ?
Zr1 N1 C16 C21 -111.8(4) . . . . ?
C22 N1 C16 C17 -137.5(5) . . . . ?
C15 N1 C16 C17 -18.1(7) . . . . ?
Zr1 N1 C16 C17 101.5(5) . . . . ?
C17 C16 C21 C20 -38.6(8) . . . . ?
N1 C16 C21 C20 172.4(5) . . . . ?
C17 C16 C21 N2 168.4(5) . . . . ?
N1 C16 C21 N2 19.4(5) . . . . ?
C19 C20 C21 C16 32.1(8) . . . . ?
C19 C20 C21 N2 179.2(5) . . . . ?
C22 N2 C21 C16 -40.2(5) . . . . ?
C23 N2 C21 C16 -155.2(4) . . . . ?
Zr2 N2 C21 C16 82.7(4) . . . . ?
C22 N2 C21 C20 169.1(5) . . . . ?
C23 N2 C21 C20 54.1(6) . . . . ?
Zr2 N2 C21 C20 -68.0(6) . . . . ?
C21 C16 C17 C18 34.7(8) . . . . ?
N1 C16 C17 C18 177.3(5) . . . . ?
C27 C28 C34 C37 114.0(5) . . . . ?
C29 C28 C34 C37 -68.3(6) . . . . ?
C27 C28 C34 C35 -7.2(6) . . . . ?
C29 C28 C34 C35 170.5(5) . . . . ?
C27 C28 C34 C36 -123.4(4) . . . . ?
C29 C28 C34 C36 54.3(5) . . . . ?
C3 C2 C7 C8 -118.7(4) . . . . ?
C1 C2 C7 C8 64.5(5) . . . . ?
C3 C2 C7 C9 120.4(4) . . . . ?
C1 C2 C7 C9 -56.4(5) . . . . ?
C3 C2 C7 C10 2.7(6) . . . . ?
C1 C2 C7 C10 -174.1(4) . . . . ?
O8 Zr1 O6 C50 -58(2) . . . . ?
O7 Zr1 O6 C50 40(2) . . . . ?
O5 Zr1 O6 C50 -152(2) . . . . ?
O4 Zr1 O6 C50 136(2) . . . . ?
N1 Zr1 O6 C50 63(3) . . . . ?
Zr2 Zr1 O6 C50 172(2) . . . . ?
Zr1 O8 C53 C54 -106.5(9) . . . . ?
Zr1 O8 C53 C55 20.3(12) . . . . ?
C21 C20 C19 C18 -26.6(8) . . . . ?
Zr2 O5 C44 C46 105.5(6) . . . . ?
Zr1 O5 C44 C46 -48.2(7) . . . . ?
Zr2 O5 C44 C45 -108.5(5) . . . . ?
Zr1 O5 C44 C45 97.9(5) . . . . ?
C20 C19 C18 C17 27.1(9) . . . . ?
C16 C17 C18 C19 -29.5(8) . . . . ?
Zr1 O4 C47 C48 62.7(6) . . . . ?
Zr2 O4 C47 C48 -93.5(6) . . . . ?
Zr1 O4 C47 C49 -85.6(6) . . . . ?
Zr2 O4 C47 C49 118.3(5) . . . . ?
C25 C26 C30 C32 -73.5(9) . . . . ?
C27 C26 C30 C32 103.8(8) . . . . ?
C25 C26 C30 C33 162.2(6) . . . . ?
C27 C26 C30 C33 -20.4(8) . . . . ?
C25 C26 C30 C31 45.6(8) . . . . ?
C27 C26 C30 C31 -137.0(7) . . . . ?
C5 C4 C11 C14 -53.2(11) . . . . ?
C3 C4 C11 C14 127.1(10) . . . . ?
C5 C4 C11 C13 67.1(9) . . . . ?
C3 C4 C11 C13 -112.6(9) . . . . ?
C5 C4 C11 C12 -175.2(10) . . . . ?
C3 C4 C11 C12 5.2(11) . . . . ?
Zr2 O2 C38 C40 71.8(12) . . . . ?
Zr2 O2 C38 C39 -62.0(13) . . . . ?
Zr1 O6 C50 C52 28(3) . . . . ?
Zr1 O6 C50 C51 -177.2(19) . . . . ?
Zr2 O3 C41 C43 -148.2(15) . . . . ?
Zr2 O3 C41 C42 21(3) . . . . ?
C56 C58 C57 C56 43(7) 2_766 . . . ?
C59 C58 C57 C56 152(18) . . . . ?
C58 C57 C56 C58 -41(7) . . . 2_766 ?
C58 C57 C56 C59 -153(7) . . . 2_766 ?
C56 C58 C56 C58 0.000(3) 2_766 . . 2_766 ?
C57 C58 C56 C58 149(5) . . . 2_766 ?
C59 C58 C56 C58 -18(4) . . . 2_766 ?
C56 C58 C56 C59 -36(15) 2_766 . . 2_766 ?
C57 C58 C56 C59 113(16) . . . 2_766 ?
C59 C58 C56 C59 -53(16) . . . 2_766 ?
C56 C58 C56 C57 -149(5) 2_766 . . . ?
C59 C58 C56 C57 -166(6) . . . . ?
C57 C58 C59 C56 -120(18) . . . 2_766 ?
C56 C58 C59 C56 21(5) . . . 2_766 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.065


_vrf_PLAT213_new                 
;
PROBLEM: Atom C12             has ADP max/min Ratio .....        5.2 prolat
RESPONSE:  This alarm is due to the elongated ADPs of carbon 
atoms which suggest that these are probably disordered 
In particular, C12 carbon atom is disordered. 

;
_vrf_PLAT222_new                 
;
PROBLEM: Large Non-Solvent    H    Uiso(max)/Uiso(min) ..       10.0 Ratio 
RESPONSE: This alarm is due to the elongated ADPs of carbon 
atoms which suggest that these are probably disordered 
 
;
_vrf_PLAT234_new                 
;
PROBLEM: Large Hirshfeld Difference C56    --  C57     ..       0.57 Ang.  
RESPONSE: This alarm is due to the elongated ADPs of carbon 
atoms which suggest that these are probably disordered 
In particular, C56 and C57 carbon atoms are disordered.  
;
_vrf_PLAT242_new                 
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....        C11 Check 
RESPONSE:  
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Zr2
_database_code_depnum_ccdc_archive 'CCDC 1015322'
_audit_update_record             
;
2014-07-22 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        Zr
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H86 N2 O8 Zr2'
_chemical_formula_sum            'C49 H86 N2 O8 Zr2'
_chemical_formula_weight         1013.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.8978(5)
_cell_length_b                   13.4806(4)
_cell_length_c                   24.3958(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.6790(10)
_cell_angle_gamma                90
_cell_volume                     5421.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.432
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_process_details   'SADABS (Bruker,2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45770
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.711
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             9539
_reflns_number_gt                7833
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1120P)²+12.5437P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9539
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_restrained_S_all      0.853
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.055

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
C001 C 0.1977(5) 0.8642(6) 0.9336(3) 0.123(3) Uani 1 1 d . . . . .
H00A H 0.1448 0.8938 0.9236 0.184 Uiso 1 1 calc R U . . .
H00B H 0.2369 0.9139 0.9493 0.184 Uiso 1 1 calc R U . . .
H00C H 0.2115 0.8364 0.9007 0.184 Uiso 1 1 calc R U . . .
C004 C 0.2804(5) 0.7375(8) 0.9919(5) 0.216(7) Uani 1 1 d . . . . .
H00D H 0.2907 0.7025 0.9599 0.325 Uiso 1 1 calc R U . . .
H00E H 0.3197 0.7895 1.0022 0.325 Uiso 1 1 calc R U . . .
H00F H 0.2842 0.6923 1.0228 0.325 Uiso 1 1 calc R U . . .
C002 C 0.1647(12) 0.7589(15) 0.6703(7) 0.283(9) Uiso 1 1 d . . . . .
H00G H 0.1438 0.8215 0.6546 0.424 Uiso 1 1 calc R U . . .
H00H H 0.2195 0.7510 0.6661 0.424 Uiso 1 1 calc R U . . .
H00I H 0.1318 0.7061 0.6511 0.424 Uiso 1 1 calc R U . . .
C1 C 0.2499(2) 0.2069(3) 0.90494(16) 0.0449(9) Uani 1 1 d . . . . .
C2 C 0.2785(3) 0.1630(3) 0.95804(18) 0.0539(10) Uani 1 1 d . . . . .
C3 C 0.2199(3) 0.1340(3) 0.98717(19) 0.0592(12) Uani 1 1 d . . . . .
H3 H 0.2376 0.1079 1.0230 0.071 Uiso 1 1 calc R U . . .
C4 C 0.1377(3) 0.1417(3) 0.96634(19) 0.0560(11) Uani 1 1 d . . . . .
C5 C 0.1114(3) 0.1782(3) 0.91233(18) 0.0482(9) Uani 1 1 d . . . . .
H5 H 0.0561 0.1818 0.8966 0.058 Uiso 1 1 calc R U . . .
C6 C 0.1665(2) 0.2095(3) 0.88140(16) 0.0419(8) Uani 1 1 d . . . . .
C7 C 0.1369(2) 0.2346(3) 0.82031(16) 0.0446(9) Uani 1 1 d . . . . .
H7A H 0.1611 0.1883 0.7983 0.053 Uiso 1 1 calc R U . . .
H7B H 0.0787 0.2245 0.8104 0.053 Uiso 1 1 calc R U . . .
C8 C 0.1046(4) 0.3592(3) 0.74623(18) 0.0777(17) Uani 1 1 d . . . . .
H8 H 0.0526 0.3411 0.7550 0.093 Uiso 1 1 calc R U . . .
C9 C 0.0947(4) 0.3002(4) 0.69736(19) 0.0733(15) Uani 1 1 d . . . . .
H9A H 0.0727 0.2365 0.7049 0.088 Uiso 1 1 calc R U . . .
H9B H 0.1477 0.2884 0.6894 0.088 Uiso 1 1 calc R U . . .
C10 C 0.0416(4) 0.3429(4) 0.6470(2) 0.0870(19) Uani 1 1 d . . . . .
H10A H -0.0099 0.3083 0.6411 0.104 Uiso 1 1 calc R U . . .
H10B H 0.0653 0.3270 0.6152 0.104 Uiso 1 1 calc R U . . .
C11 C 0.0240(3) 0.4500(4) 0.64439(18) 0.0695(14) Uani 1 1 d . . . . .
H11A H -0.0321 0.4584 0.6247 0.083 Uiso 1 1 calc R U . . .
H11B H 0.0573 0.4805 0.6214 0.083 Uiso 1 1 calc R U . . .
C12 C 0.0357(4) 0.5069(4) 0.69721(19) 0.0841(18) Uani 1 1 d . . . . .
H12A H 0.0561 0.5723 0.6909 0.101 Uiso 1 1 calc R U . . .
H12B H -0.0166 0.5156 0.7068 0.101 Uiso 1 1 calc R U . . .
C13 C 0.0898(3) 0.4628(3) 0.74356(17) 0.0573(11) Uani 1 1 d . . . . .
H13 H 0.1398 0.4813 0.7320 0.069 Uiso 1 1 calc R U . . .
C14 C 0.0513(2) 0.5707(3) 0.81496(16) 0.0435(9) Uani 1 1 d . . . . .
H14A H -0.0011 0.5386 0.8035 0.052 Uiso 1 1 calc R U . . .
H14B H 0.0502 0.6298 0.7921 0.052 Uiso 1 1 calc R U . . .
C15 C 0.0619(2) 0.6021(3) 0.87494(17) 0.0456(9) Uani 1 1 d . . . . .
C16 C -0.0012(3) 0.5873(3) 0.9021(2) 0.0617(12) Uani 1 1 d . . . . .
H16 H -0.0458 0.5498 0.8847 0.074 Uiso 1 1 calc R U . . .
C17 C 0.0011(4) 0.6271(4) 0.9543(2) 0.0744(16) Uani 1 1 d . . . . .
C18 C 0.0667(4) 0.6849(4) 0.9776(2) 0.0785(18) Uani 1 1 d . . . . .
H18 H 0.0680 0.7126 1.0127 0.094 Uiso 1 1 calc R U . . .
C19 C 0.1324(3) 0.7053(4) 0.95242(17) 0.0642(13) Uani 1 1 d . . . . .
C20 C 0.1303(3) 0.6570(3) 0.90071(16) 0.0481(10) Uani 1 1 d . . . . .
C21 C 0.3693(3) 0.1402(4) 0.9812(2) 0.0744(15) Uani 1 1 d . . . . .
C22 C 0.4216(4) 0.2337(5) 0.9891(3) 0.108(2) Uani 1 1 d . . . . .
H22A H 0.4041 0.2771 1.0153 0.162 Uiso 1 1 calc R U . . .
H22B H 0.4773 0.2159 1.0033 0.162 Uiso 1 1 calc R U . . .
H22C H 0.4161 0.2669 0.9537 0.162 Uiso 1 1 calc R U . . .
C23 C 0.3982(4) 0.0724(5) 0.9394(3) 0.103(2) Uani 1 1 d . . . . .
H23A H 0.3658 0.0132 0.9340 0.154 Uiso 1 1 calc R U . . .
H23B H 0.3928 0.1063 0.9042 0.154 Uiso 1 1 calc R U . . .
H23C H 0.4540 0.0552 0.9538 0.154 Uiso 1 1 calc R U . . .
C24 C 0.3838(4) 0.0856(5) 1.0375(3) 0.101(2) Uani 1 1 d . . . . .
H24A H 0.3662 0.1264 1.0647 0.152 Uiso 1 1 calc R U . . .
H24B H 0.3537 0.0246 1.0330 0.152 Uiso 1 1 calc R U . . .
H24C H 0.4405 0.0714 1.0500 0.152 Uiso 1 1 calc R U . . .
C25 C 0.0782(4) 0.1079(4) 1.0003(2) 0.0824(17) Uani 1 1 d . . . . .
H25A H 0.1071 0.0850 1.0364 0.124 Uiso 1 1 calc R U . . .
H25B H 0.0437 0.1623 1.0051 0.124 Uiso 1 1 calc R U . . .
H25C H 0.0457 0.0548 0.9809 0.124 Uiso 1 1 calc R U . . .
C26 C -0.0687(5) 0.6112(5) 0.9842(3) 0.116(3) Uani 1 1 d . . . . .
H26A H -0.1089 0.5690 0.9617 0.174 Uiso 1 1 calc R U . . .
H26B H -0.0483 0.5806 1.0200 0.174 Uiso 1 1 calc R U . . .
H26C H -0.0927 0.6740 0.9896 0.174 Uiso 1 1 calc R U . . .
C27 C 0.1976(4) 0.7812(5) 0.9776(2) 0.088(2) Uani 1 1 d . . . . .
C28 C 0.1803(7) 0.8365(7) 1.0273(4) 0.163(4) Uani 1 1 d . . . . .
H28A H 0.1268 0.8644 1.0176 0.245 Uiso 1 1 calc R U . . .
H28B H 0.1838 0.7916 1.0583 0.245 Uiso 1 1 calc R U . . .
H28C H 0.2193 0.8888 1.0378 0.245 Uiso 1 1 calc R U . . .
C31 C 0.1198(2) 0.4113(3) 0.83659(15) 0.0372(8) Uani 1 1 d . . . . .
H31A H 0.1549 0.4212 0.8734 0.045 Uiso 1 1 calc R U . . .
H31B H 0.0667 0.3906 0.8412 0.045 Uiso 1 1 calc R U . . .
C32 C 0.3240(3) 0.5174(4) 0.72103(19) 0.0672(13) Uani 1 1 d . . . . .
H32 H 0.3250 0.5900 0.7231 0.081 Uiso 1 1 calc R U . . .
C33 C 0.2699(4) 0.4932(6) 0.6657(2) 0.094(2) Uani 1 1 d . . . . .
H33A H 0.2945 0.5155 0.6360 0.141 Uiso 1 1 calc R U . . .
H33B H 0.2617 0.4228 0.6628 0.141 Uiso 1 1 calc R U . . .
H33C H 0.2186 0.5258 0.6627 0.141 Uiso 1 1 calc R U . . .
C34 C 0.4083(4) 0.4876(6) 0.7270(3) 0.103(2) Uani 1 1 d . . . . .
H34A H 0.4280 0.5109 0.6953 0.155 Uiso 1 1 calc R U . . .
H34B H 0.4404 0.5158 0.7608 0.155 Uiso 1 1 calc R U . . .
H34C H 0.4122 0.4166 0.7290 0.155 Uiso 1 1 calc R U . . .
C35 C 0.1633(8) 0.7567(5) 0.7210(3) 0.158(5) Uani 1 1 d . . . . .
H35 H 0.1057 0.7394 0.7150 0.190 Uiso 1 1 calc R U . . .
C37 C 0.1577(6) 0.8446(5) 0.7536(4) 0.145(4) Uani 1 1 d . . . . .
H37A H 0.1380 0.8988 0.7288 0.217 Uiso 1 1 calc R U . . .
H37B H 0.1210 0.8328 0.7779 0.217 Uiso 1 1 calc R U . . .
H37C H 0.2104 0.8608 0.7759 0.217 Uiso 1 1 calc R U . . .
C38 C 0.4083(4) 0.7453(5) 0.8478(5) 0.134(3) Uani 1 1 d . . . . .
H38 H 0.4197 0.7405 0.8889 0.160 Uiso 1 1 calc R U . . .
C39 C 0.4834(5) 0.7108(8) 0.8392(5) 0.172(5) Uani 1 1 d . . . . .
H39A H 0.5234 0.7623 0.8488 0.258 Uiso 1 1 calc R U . . .
H39B H 0.5001 0.6539 0.8625 0.258 Uiso 1 1 calc R U . . .
H39C H 0.4779 0.6928 0.8005 0.258 Uiso 1 1 calc R U . . .
C40 C 0.3886(5) 0.8449(6) 0.8426(6) 0.179(6) Uani 1 1 d . . . . .
H40A H 0.4372 0.8839 0.8522 0.269 Uiso 1 1 calc R U . . .
H40B H 0.3613 0.8587 0.8045 0.269 Uiso 1 1 calc R U . . .
H40C H 0.3536 0.8612 0.8674 0.269 Uiso 1 1 calc R U . . .
C41 C 0.3247(3) 0.4693(7) 0.93062(19) 0.103(2) Uani 1 1 d . . . . .
H41 H 0.3471 0.4020 0.9328 0.123 Uiso 1 1 calc R U . . .
C42 C 0.3985(3) 0.5231(6) 0.9474(2) 0.100(2) Uani 1 1 d . . . . .
H42A H 0.4180 0.5171 0.9873 0.150 Uiso 1 1 calc R U . . .
H42B H 0.4381 0.4967 0.9286 0.150 Uiso 1 1 calc R U . . .
H42C H 0.3891 0.5918 0.9377 0.150 Uiso 1 1 calc R U . . .
C43 C 0.2681(3) 0.4562(5) 0.96723(18) 0.0751(15) Uani 1 1 d . . . . .
H43A H 0.2224 0.4179 0.9481 0.113 Uiso 1 1 calc R U . . .
H43B H 0.2947 0.4220 1.0008 0.113 Uiso 1 1 calc R U . . .
H43C H 0.2498 0.5199 0.9770 0.113 Uiso 1 1 calc R U . . .
C44 C 0.5110(4) 0.3331(6) 0.8520(6) 0.157(5) Uani 1 1 d . . . . .
H44 H 0.5139 0.3409 0.8125 0.188 Uiso 1 1 calc R U . . .
C45 C 0.5632(4) 0.4079(7) 0.8673(5) 0.155(4) Uani 1 1 d . . . . .
H45A H 0.6177 0.3827 0.8748 0.233 Uiso 1 1 calc R U . . .
H45B H 0.5564 0.4557 0.8375 0.233 Uiso 1 1 calc R U . . .
H45C H 0.5530 0.4388 0.9005 0.233 Uiso 1 1 calc R U . . .
C46 C 0.5322(4) 0.2308(6) 0.8511(4) 0.134(3) Uani 1 1 d . . . . .
H46A H 0.4840 0.1920 0.8386 0.201 Uiso 1 1 calc R U . . .
H46B H 0.5679 0.2214 0.8258 0.201 Uiso 1 1 calc R U . . .
H46C H 0.5591 0.2102 0.8882 0.201 Uiso 1 1 calc R U . . .
C47 C 0.3128(6) 0.1801(5) 0.7233(3) 0.123(3) Uani 1 1 d . . . . .
H47 H 0.3711 0.1910 0.7270 0.148 Uiso 1 1 calc R U . . .
C48 C 0.3169(9) 0.0907(6) 0.7524(5) 0.203(6) Uani 1 1 d . . . . .
H48A H 0.3289 0.0379 0.7291 0.304 Uiso 1 1 calc R U . . .
H48B H 0.3588 0.0945 0.7860 0.304 Uiso 1 1 calc R U . . .
H48C H 0.2658 0.0781 0.7621 0.304 Uiso 1 1 calc R U . . .
C49 C 0.2878(6) 0.1856(7) 0.6624(3) 0.138(3) Uani 1 1 d . . . . .
H49A H 0.3020 0.1251 0.6462 0.206 Uiso 1 1 calc R U . . .
H49B H 0.2301 0.1952 0.6517 0.206 Uiso 1 1 calc R U . . .
H49C H 0.3147 0.2403 0.6490 0.206 Uiso 1 1 calc R U . . .
N1 N 0.1546(2) 0.3378(2) 0.80368(12) 0.0394(7) Uani 1 1 d . . . . .
N2 N 0.11419(17) 0.5024(2) 0.80217(11) 0.0353(6) Uani 1 1 d . . . . .
O1 O 0.28923(15) 0.4850(2) 0.76769(10) 0.0434(6) Uani 1 1 d . . . . .
O2 O 0.34476(19) 0.6775(2) 0.83544(14) 0.0629(8) Uani 1 1 d . . . . .
O3 O 0.19088(19) 0.6728(2) 0.75120(12) 0.0575(7) Uani 1 1 d . . . . .
O4 O 0.19114(16) 0.6638(2) 0.87378(12) 0.0535(7) Uani 1 1 d . . . . .
O5 O 0.28850(15) 0.4720(2) 0.87149(10) 0.0436(6) Uani 1 1 d . . . . .
O6 O 0.42832(18) 0.3523(2) 0.83899(15) 0.0638(8) Uani 1 1 d . . . . .
O7 O 0.29993(17) 0.2452(2) 0.87439(13) 0.0563(7) Uani 1 1 d . . . . .
O8 O 0.2959(2) 0.2628(2) 0.75202(13) 0.0621(8) Uani 1 1 d . . . . .
Zr1 Zr 0.31217(2) 0.34970(3) 0.81755(2) 0.04310(14) Uani 1 1 d . . . . .
Zr2 Zr 0.24737(2) 0.60024(3) 0.81773(2) 0.04011(13) 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
C001 C27 1.550(10) . ?
C001 H00A 0.9600 . ?
C001 H00B 0.9600 . ?
C001 H00C 0.9600 . ?
C004 C27 1.487(9) . ?
C004 H00D 0.9600 . ?
C004 H00E 0.9600 . ?
C004 H00F 0.9600 . ?
C002 C35 1.242(17) . ?
C002 H00G 0.9600 . ?
C002 H00H 0.9600 . ?
C002 H00I 0.9600 . ?
C1 O7 1.346(5) . ?
C1 C2 1.410(6) . ?
C1 C6 1.400(6) . ?
C2 C3 1.395(7) . ?
C2 C21 1.546(6) . ?
C3 C4 1.373(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(6) . ?
C4 C25 1.507(7) . ?
C5 C6 1.387(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.503(5) . ?
C7 N1 1.497(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.418(6) . ?
C8 C9 1.412(6) . ?
C8 N1 1.498(5) . ?
C8 H8 0.9800 . ?
C9 C10 1.471(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.473(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.475(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.419(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.497(5) . ?
C13 H13 0.9800 . ?
C14 N2 1.490(5) . ?
C14 C15 1.496(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.389(6) . ?
C15 C20 1.399(6) . ?
C16 C17 1.374(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(9) . ?
C17 C26 1.532(8) . ?
C18 C19 1.409(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.413(6) . ?
C19 C27 1.530(8) . ?
C20 O4 1.339(5) . ?
C21 C23 1.526(9) . ?
C21 C22 1.527(9) . ?
C21 C24 1.529(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.507(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 N1 1.476(5) . ?
C31 N2 1.479(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O1 1.458(5) . ?
C32 C34 1.457(7) . ?
C32 C33 1.491(7) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O3 1.373(7) . ?
C35 C37 1.443(11) . ?
C35 H35 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O2 1.392(6) . ?
C38 C40 1.382(11) . ?
C38 C39 1.410(10) . ?
C38 H38 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.423(8) . ?
C41 O5 1.438(5) . ?
C41 C43 1.455(7) . ?
C41 H41 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.338(10) . ?
C44 O6 1.387(7) . ?
C44 C46 1.426(10) . ?
C44 H44 0.9800 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O8 1.380(6) . ?
C47 C48 1.392(11) . ?
C47 C49 1.455(10) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
N1 Zr1 2.614(3) . ?
N2 Zr2 2.564(3) . ?
O1 Zr1 2.179(3) . ?
O1 Zr2 2.187(3) . ?
O2 Zr2 1.915(3) . ?
O3 Zr2 1.955(3) . ?
O4 Zr2 2.019(3) . ?
O5 Zr2 2.189(3) . ?
O5 Zr1 2.200(3) . ?
O6 Zr1 1.917(3) . ?
O7 Zr1 2.019(3) . ?
O8 Zr1 1.952(3) . ?
Zr1 Zr2 3.5508(5) . ?

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
C27 C001 H00A 109.5 . . ?
C27 C001 H00B 109.5 . . ?
H00A C001 H00B 109.5 . . ?
C27 C001 H00C 109.5 . . ?
H00A C001 H00C 109.5 . . ?
H00B C001 H00C 109.5 . . ?
C27 C004 H00D 109.4 . . ?
C27 C004 H00E 109.4 . . ?
H00D C004 H00E 109.5 . . ?
C27 C004 H00F 109.6 . . ?
H00D C004 H00F 109.5 . . ?
H00E C004 H00F 109.5 . . ?
C35 C002 H00G 109.7 . . ?
C35 C002 H00H 107.9 . . ?
H00G C002 H00H 109.5 . . ?
C35 C002 H00I 110.7 . . ?
H00G C002 H00I 109.5 . . ?
H00H C002 H00I 109.5 . . ?
O7 C1 C2 122.7(4) . . ?
O7 C1 C6 117.4(3) . . ?
C2 C1 C6 119.9(4) . . ?
C1 C2 C3 116.6(4) . . ?
C1 C2 C21 122.1(4) . . ?
C3 C2 C21 121.1(4) . . ?
C4 C3 C2 124.3(4) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 C25 121.0(5) . . ?
C3 C4 C25 121.1(4) . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 119.4(4) . . ?
C1 C6 C7 119.9(3) . . ?
N1 C7 C6 115.8(3) . . ?
N1 C7 H7A 108.3 . . ?
C6 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C13 C8 C9 121.9(4) . . ?
C13 C8 N1 106.9(3) . . ?
C9 C8 N1 128.3(4) . . ?
C13 C8 H8 95.6 . . ?
C9 C8 H8 95.6 . . ?
N1 C8 H8 95.6 . . ?
C8 C9 C10 115.0(4) . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10A 107.3 . . ?
C11 C10 H10A 107.3 . . ?
C9 C10 H10B 107.3 . . ?
C11 C10 H10B 107.3 . . ?
H10A C10 H10B 106.9 . . ?
C10 C11 C12 119.0(4) . . ?
C10 C11 H11A 107.5 . . ?
C12 C11 H11A 107.5 . . ?
C10 C11 H11B 107.6 . . ?
C12 C11 H11B 107.6 . . ?
H11A C11 H11B 107.0 . . ?
C13 C12 C11 114.7(4) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C8 C13 C12 121.7(4) . . ?
C8 C13 N2 107.4(3) . . ?
C12 C13 N2 127.3(4) . . ?
C8 C13 H13 96.3 . . ?
C12 C13 H13 96.3 . . ?
N2 C13 H13 96.3 . . ?
N2 C14 C15 116.3(3) . . ?
N2 C14 H14A 108.2 . . ?
C15 C14 H14A 108.2 . . ?
N2 C14 H14B 108.2 . . ?
C15 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C20 120.4(4) . . ?
C16 C15 C14 119.2(4) . . ?
C20 C15 C14 119.9(4) . . ?
C17 C16 C15 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 117.5(5) . . ?
C18 C17 C26 121.3(6) . . ?
C16 C17 C26 121.2(7) . . ?
C17 C18 C19 124.9(5) . . ?
C17 C18 H18 117.6 . . ?
C19 C18 H18 117.5 . . ?
C18 C19 C20 115.6(5) . . ?
C18 C19 C27 121.4(5) . . ?
C20 C19 C27 122.8(5) . . ?
O4 C20 C15 117.6(3) . . ?
O4 C20 C19 122.3(4) . . ?
C15 C20 C19 120.1(4) . . ?
C23 C21 C22 108.5(6) . . ?
C23 C21 C2 108.2(5) . . ?
C22 C21 C2 112.4(4) . . ?
C23 C21 C24 107.5(5) . . ?
C22 C21 C24 108.1(5) . . ?
C2 C21 C24 112.0(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.4 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C25 H25A 109.4 . . ?
C4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C26 H26A 109.4 . . ?
C17 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C17 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C004 C27 C28 110.2(6) . . ?
C004 C27 C001 107.7(8) . . ?
C28 C27 C001 103.3(6) . . ?
C004 C27 C19 112.7(5) . . ?
C28 C27 C19 113.9(7) . . ?
C001 C27 C19 108.4(4) . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C31 N2 103.4(3) . . ?
N1 C31 H31A 111.1 . . ?
N2 C31 H31A 111.1 . . ?
N1 C31 H31B 111.1 . . ?
N2 C31 H31B 111.1 . . ?
H31A C31 H31B 109.0 . . ?
O1 C32 C34 113.1(4) . . ?
O1 C32 C33 111.6(4) . . ?
C34 C32 C33 115.0(5) . . ?
O1 C32 H32 105.3 . . ?
C34 C32 H32 105.4 . . ?
C33 C32 H32 105.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C002 118.4(13) . . ?
O3 C35 C37 115.8(7) . . ?
C002 C35 C37 123.1(12) . . ?
O3 C35 H35 95.8 . . ?
C002 C35 H35 94.4 . . ?
C37 C35 H35 95.9 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.6 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.3 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 C40 117.3(6) . . ?
O2 C38 C39 115.3(6) . . ?
C40 C38 C39 120.9(8) . . ?
O2 C38 H38 98.5 . . ?
C40 C38 H38 98.5 . . ?
C39 C38 H38 98.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 O5 115.4(5) . . ?
C42 C41 C43 122.5(5) . . ?
O5 C41 C43 115.3(4) . . ?
C42 C41 H41 98.7 . . ?
O5 C41 H41 98.7 . . ?
C43 C41 H41 98.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.4 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 O6 119.5(7) . . ?
C45 C44 C46 125.4(7) . . ?
O6 C44 C46 114.9(6) . . ?
C45 C44 H44 91.2 . . ?
O6 C44 H44 91.2 . . ?
C46 C44 H44 91.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 C47 C48 115.7(6) . . ?
O8 C47 C49 115.5(6) . . ?
C48 C47 C49 122.4(8) . . ?
O8 C47 H47 98.5 . . ?
C48 C47 H47 98.4 . . ?
C49 C47 H47 98.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.4 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C31 N1 C7 110.4(3) . . ?
C31 N1 C8 99.7(3) . . ?
C7 N1 C8 109.1(3) . . ?
C31 N1 Zr1 113.9(2) . . ?
C7 N1 Zr1 106.3(2) . . ?
C8 N1 Zr1 117.3(3) . . ?
C31 N2 C13 102.5(3) . . ?
C31 N2 C14 110.7(3) . . ?
C13 N2 C14 111.1(3) . . ?
C31 N2 Zr2 113.5(2) . . ?
C13 N2 Zr2 112.0(3) . . ?
C14 N2 Zr2 107.1(2) . . ?
C32 O1 Zr1 129.3(3) . . ?
C32 O1 Zr2 117.3(3) . . ?
Zr1 O1 Zr2 108.82(10) . . ?
C38 O2 Zr2 171.8(4) . . ?
C35 O3 Zr2 154.6(4) . . ?
C20 O4 Zr2 146.0(3) . . ?
C41 O5 Zr2 129.0(4) . . ?
C41 O5 Zr1 119.2(4) . . ?
Zr2 O5 Zr1 108.00(10) . . ?
C44 O6 Zr1 168.0(4) . . ?
C1 O7 Zr1 145.0(2) . . ?
C47 O8 Zr1 153.2(4) . . ?
O6 Zr1 O8 100.72(14) . . ?
O6 Zr1 O7 94.50(13) . . ?
O8 Zr1 O7 97.28(14) . . ?
O6 Zr1 O1 100.54(12) . . ?
O8 Zr1 O1 93.96(12) . . ?
O7 Zr1 O1 159.21(10) . . ?
O6 Zr1 O5 97.63(12) . . ?
O8 Zr1 O5 158.13(12) . . ?
O7 Zr1 O5 93.01(11) . . ?
O1 Zr1 O5 70.94(9) . . ?
O6 Zr1 N1 171.48(12) . . ?
O8 Zr1 N1 84.31(12) . . ?
O7 Zr1 N1 77.94(10) . . ?
O1 Zr1 N1 85.86(9) . . ?
O5 Zr1 N1 79.03(9) . . ?
O6 Zr1 Zr2 106.25(10) . . ?
O8 Zr1 Zr2 125.70(10) . . ?
O7 Zr1 Zr2 125.79(9) . . ?
O1 Zr1 Zr2 35.66(6) . . ?
O5 Zr1 Zr2 35.90(7) . . ?
N1 Zr1 Zr2 75.70(6) . . ?
O2 Zr2 O3 98.85(14) . . ?
O2 Zr2 O4 97.19(13) . . ?
O3 Zr2 O4 97.66(13) . . ?
O2 Zr2 O5 98.64(12) . . ?
O3 Zr2 O5 157.75(11) . . ?
O4 Zr2 O5 93.68(11) . . ?
O2 Zr2 O1 98.34(12) . . ?
O3 Zr2 O1 92.93(11) . . ?
O4 Zr2 O1 159.61(12) . . ?
O5 Zr2 O1 70.99(9) . . ?
O2 Zr2 N2 174.92(12) . . ?
O3 Zr2 N2 83.22(11) . . ?
O4 Zr2 N2 77.90(10) . . ?
O5 Zr2 N2 80.52(9) . . ?
O1 Zr2 N2 86.15(9) . . ?
O2 Zr2 Zr1 105.52(10) . . ?
O3 Zr2 Zr1 124.72(9) . . ?
O4 Zr2 Zr1 126.55(9) . . ?
O5 Zr2 Zr1 36.10(7) . . ?
O1 Zr2 Zr1 35.52(7) . . ?
N2 Zr2 Zr1 76.78(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 C1 C2 C3 174.7(4) . . . . ?
C6 C1 C2 C3 -7.1(6) . . . . ?
O7 C1 C2 C21 -10.0(7) . . . . ?
C6 C1 C2 C21 168.2(4) . . . . ?
C1 C2 C3 C4 3.0(7) . . . . ?
C21 C2 C3 C4 -172.3(5) . . . . ?
C2 C3 C4 C5 1.7(7) . . . . ?
C2 C3 C4 C25 179.5(5) . . . . ?
C3 C4 C5 C6 -2.4(6) . . . . ?
C25 C4 C5 C6 179.8(4) . . . . ?
C4 C5 C6 C1 -1.6(6) . . . . ?
C4 C5 C6 C7 171.1(4) . . . . ?
O7 C1 C6 C5 -175.1(4) . . . . ?
C2 C1 C6 C5 6.5(6) . . . . ?
O7 C1 C6 C7 12.2(5) . . . . ?
C2 C1 C6 C7 -166.2(4) . . . . ?
C5 C6 C7 N1 121.8(4) . . . . ?
C1 C6 C7 N1 -65.3(5) . . . . ?
C13 C8 C9 C10 -21.2(10) . . . . ?
N1 C8 C9 C10 -179.4(6) . . . . ?
C8 C9 C10 C11 19.0(10) . . . . ?
C9 C10 C11 C12 -20.4(10) . . . . ?
C10 C11 C12 C13 21.9(9) . . . . ?
C9 C8 C13 C12 25.5(10) . . . . ?
N1 C8 C13 C12 -172.2(5) . . . . ?
C9 C8 C13 N2 -174.4(6) . . . . ?
N1 C8 C13 N2 -12.1(6) . . . . ?
C11 C12 C13 C8 -24.4(9) . . . . ?
C11 C12 C13 N2 179.7(5) . . . . ?
N2 C14 C15 C16 -125.4(4) . . . . ?
N2 C14 C15 C20 62.7(5) . . . . ?
C20 C15 C16 C17 1.0(6) . . . . ?
C14 C15 C16 C17 -170.8(4) . . . . ?
C15 C16 C17 C18 2.2(7) . . . . ?
C15 C16 C17 C26 179.7(4) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C26 C17 C18 C19 -178.4(5) . . . . ?
C17 C18 C19 C20 -3.5(7) . . . . ?
C17 C18 C19 C27 171.8(5) . . . . ?
C16 C15 C20 O4 176.2(4) . . . . ?
C14 C15 C20 O4 -12.0(5) . . . . ?
C16 C15 C20 C19 -5.7(6) . . . . ?
C14 C15 C20 C19 166.1(4) . . . . ?
C18 C19 C20 O4 -175.3(4) . . . . ?
C27 C19 C20 O4 9.4(6) . . . . ?
C18 C19 C20 C15 6.7(6) . . . . ?
C27 C19 C20 C15 -168.6(4) . . . . ?
C1 C2 C21 C23 -57.4(6) . . . . ?
C3 C2 C21 C23 117.7(5) . . . . ?
C1 C2 C21 C22 62.5(7) . . . . ?
C3 C2 C21 C22 -122.4(6) . . . . ?
C1 C2 C21 C24 -175.6(5) . . . . ?
C3 C2 C21 C24 -0.6(7) . . . . ?
C18 C19 C27 C004 121.3(8) . . . . ?
C20 C19 C27 C004 -63.7(9) . . . . ?
C18 C19 C27 C28 -5.2(8) . . . . ?
C20 C19 C27 C28 169.8(6) . . . . ?
C18 C19 C27 C001 -119.5(6) . . . . ?
C20 C19 C27 C001 55.4(6) . . . . ?
N2 C31 N1 C7 -159.3(3) . . . . ?
N2 C31 N1 C8 -44.6(4) . . . . ?
N2 C31 N1 Zr1 81.3(3) . . . . ?
C6 C7 N1 C31 -57.4(4) . . . . ?
C6 C7 N1 C8 -166.1(4) . . . . ?
C6 C7 N1 Zr1 66.5(3) . . . . ?
C13 C8 N1 C31 35.0(5) . . . . ?
C9 C8 N1 C31 -164.3(7) . . . . ?
C13 C8 N1 C7 150.7(4) . . . . ?
C9 C8 N1 C7 -48.5(8) . . . . ?
C13 C8 N1 Zr1 -88.4(5) . . . . ?
C9 C8 N1 Zr1 72.3(7) . . . . ?
N1 C31 N2 C13 37.9(4) . . . . ?
N1 C31 N2 C14 156.5(3) . . . . ?
N1 C31 N2 Zr2 -83.0(3) . . . . ?
C8 C13 N2 C31 -15.7(5) . . . . ?
C12 C13 N2 C31 142.9(6) . . . . ?
C8 C13 N2 C14 -134.0(5) . . . . ?
C12 C13 N2 C14 24.6(7) . . . . ?
C8 C13 N2 Zr2 106.3(4) . . . . ?
C12 C13 N2 Zr2 -95.1(6) . . . . ?
C15 C14 N2 C31 57.1(4) . . . . ?
C15 C14 N2 C13 170.3(4) . . . . ?
C15 C14 N2 Zr2 -67.1(4) . . . . ?
C34 C32 O1 Zr1 -34.7(6) . . . . ?
C33 C32 O1 Zr1 96.9(5) . . . . ?
C34 C32 O1 Zr2 118.4(5) . . . . ?
C33 C32 O1 Zr2 -110.0(5) . . . . ?
C002 C35 O3 Zr2 141.8(12) . . . . ?
C37 C35 O3 Zr2 -21(2) . . . . ?
C15 C20 O4 Zr2 -25.4(6) . . . . ?
C19 C20 O4 Zr2 156.5(4) . . . . ?
C42 C41 O5 Zr2 -59.4(7) . . . . ?
C43 C41 O5 Zr2 92.5(7) . . . . ?
C42 C41 O5 Zr1 96.0(7) . . . . ?
C43 C41 O5 Zr1 -112.1(6) . . . . ?
C45 C44 O6 Zr1 177(2) . . . . ?
C46 C44 O6 Zr1 -7(4) . . . . ?
C2 C1 O7 Zr1 -149.5(4) . . . . ?
C6 C1 O7 Zr1 32.2(7) . . . . ?
C48 C47 O8 Zr1 48.7(17) . . . . ?
C49 C47 O8 Zr1 -158.6(7) . . . . ?

_refine_diff_density_max         1.357
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.070

_shelxl_version_number           2014-3



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
