# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_yu176_0m


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H62 N6 O4 Zr'
_chemical_formula_sum            'C46 H62 N6 O4 Zr'
_chemical_formula_weight         854.24

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   'P 21/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                   9.5189(4)
_cell_length_b                   31.1912(12)
_cell_length_c                   15.2281(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.939(2)
_cell_angle_gamma                90.00
_cell_volume                     4325.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9621
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.20

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9279
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            40616
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         28.30
_reflns_number_total             10715
_reflns_number_gt                8400
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (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)+(0.1200P)²+18.4753P] 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         10715
_refine_ls_number_parameters     528
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2232
_refine_ls_wR_factor_gt          0.2122
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr 0.29158(4) 0.127488(13) 0.40145(3) 0.01284(13) Uani 1 1 d . . .
O1 O 0.4163(3) 0.13438(10) 0.5342(2) 0.0162(6) Uani 1 1 d . . .
O2 O 0.2853(3) 0.11764(10) 0.2682(2) 0.0154(6) Uani 1 1 d . . .
O3 O 0.1813(3) 0.18019(10) 0.3912(2) 0.0186(6) Uani 1 1 d . . .
O4 O 0.1465(3) 0.08602(10) 0.4114(2) 0.0164(6) Uani 1 1 d . . .
N1 N 0.4778(4) 0.07189(12) 0.4272(2) 0.0140(7) Uani 1 1 d . . .
N2 N 0.6015(4) 0.06748(12) 0.4993(2) 0.0134(7) Uani 1 1 d . . .
N3 N 0.6777(4) 0.03187(11) 0.4989(2) 0.0138(7) Uani 1 1 d . . .
N4 N 0.4819(4) 0.17315(12) 0.3747(3) 0.0159(7) Uani 1 1 d . . .
N5 N 0.5447(4) 0.17168(12) 0.3066(2) 0.0146(7) Uani 1 1 d . . .
N6 N 0.6485(4) 0.20085(12) 0.3101(3) 0.0164(7) Uani 1 1 d . . .
C1 C 0.5523(4) 0.12842(14) 0.5876(3) 0.0145(8) Uani 1 1 d . . .
C2 C 0.6487(4) 0.09737(14) 0.5731(3) 0.0142(8) Uani 1 1 d . . .
C3 C 0.7910(4) 0.09275(14) 0.6323(3) 0.0169(9) Uani 1 1 d . . .
H3B H 0.8538 0.0714 0.6197 0.020 Uiso 1 1 calc R . .
C4 C 0.8422(4) 0.11851(14) 0.7087(3) 0.0162(8) Uani 1 1 d . . .
C5 C 0.7447(5) 0.14902(15) 0.7254(3) 0.0173(9) Uani 1 1 d . . .
H5A H 0.7760 0.1668 0.7781 0.021 Uiso 1 1 calc R . .
C6 C 0.6037(5) 0.15380(15) 0.6667(3) 0.0187(9) Uani 1 1 d . . .
H6B H 0.5404 0.1747 0.6803 0.022 Uiso 1 1 calc R . .
C7 C 0.4757(4) 0.03554(14) 0.3776(3) 0.0145(8) Uani 1 1 d . . .
C8 C 0.3733(5) 0.02046(15) 0.2965(3) 0.0183(9) Uani 1 1 d . . .
H8A H 0.2878 0.0364 0.2664 0.022 Uiso 1 1 calc R . .
C9 C 0.4029(5) -0.01799(15) 0.2635(3) 0.0199(9) Uani 1 1 d . . .
H9A H 0.3362 -0.0290 0.2090 0.024 Uiso 1 1 calc R . .
C10 C 0.5309(5) -0.04236(15) 0.3079(3) 0.0208(9) Uani 1 1 d . . .
H10A H 0.5477 -0.0687 0.2815 0.025 Uiso 1 1 calc R . .
C11 C 0.6296(5) -0.02883(14) 0.3874(3) 0.0180(9) Uani 1 1 d . . .
H11A H 0.7134 -0.0454 0.4176 0.022 Uiso 1 1 calc R . .
C12 C 0.6010(4) 0.01100(14) 0.4223(3) 0.0140(8) Uani 1 1 d . . .
C13 C 1.0007(5) 0.11650(14) 0.7708(3) 0.0170(9) Uani 1 1 d . . .
C14 C 1.0781(5) 0.07525(16) 0.7564(4) 0.0255(10) Uani 1 1 d . . .
H14A H 1.0266 0.0505 0.7718 0.038 Uiso 1 1 calc R . .
H14B H 1.1798 0.0756 0.7960 0.038 Uiso 1 1 calc R . .
H14C H 1.0776 0.0733 0.6920 0.038 Uiso 1 1 calc R . .
C15 C 0.9999(5) 0.11569(18) 0.8720(3) 0.0271(11) Uani 1 1 d . . .
H15A H 0.9398 0.0916 0.8815 0.041 Uiso 1 1 calc R . .
H15B H 0.9587 0.1426 0.8867 0.041 Uiso 1 1 calc R . .
H15C H 1.1006 0.1123 0.9120 0.041 Uiso 1 1 calc R . .
C16 C 1.0880(4) 0.15722(15) 0.7603(3) 0.0170(9) Uani 1 1 d . . .
H16A H 1.0507 0.1809 0.7907 0.020 Uiso 1 1 calc R . .
H16B H 1.1911 0.1522 0.7970 0.020 Uiso 1 1 calc R . .
C17 C 1.0929(5) 0.17451(16) 0.6659(3) 0.0195(9) Uani 1 1 d . . .
C18 C 1.1202(6) 0.14026(19) 0.6019(4) 0.0314(12) Uani 1 1 d . . .
H18A H 1.1381 0.1539 0.5482 0.047 Uiso 1 1 calc R . .
H18B H 1.0341 0.1215 0.5820 0.047 Uiso 1 1 calc R . .
H18C H 1.2062 0.1232 0.6343 0.047 Uiso 1 1 calc R . .
C19 C 0.9528(5) 0.19902(19) 0.6150(4) 0.0321(12) Uani 1 1 d . . .
H19A H 0.9694 0.2146 0.5630 0.048 Uiso 1 1 calc R . .
H19B H 0.9278 0.2194 0.6571 0.048 Uiso 1 1 calc R . .
H19C H 0.8718 0.1787 0.5924 0.048 Uiso 1 1 calc R . .
C20 C 1.2213(5) 0.20689(16) 0.6847(3) 0.0239(10) Uani 1 1 d . . .
H20A H 1.2296 0.2181 0.6263 0.036 Uiso 1 1 calc R . .
H20B H 1.3130 0.1925 0.7177 0.036 Uiso 1 1 calc R . .
H20C H 1.2026 0.2306 0.7220 0.036 Uiso 1 1 calc R . .
C21 C 0.3680(4) 0.12010(13) 0.2117(3) 0.0149(8) Uani 1 1 d . . .
C22 C 0.4967(4) 0.14441(14) 0.2275(3) 0.0142(8) Uani 1 1 d . . .
C23 C 0.5783(4) 0.14516(14) 0.1642(3) 0.0159(8) Uani 1 1 d . . .
H23A H 0.6662 0.1615 0.1777 0.019 Uiso 1 1 calc R . .
C24 C 0.5339(5) 0.12268(14) 0.0828(3) 0.0171(9) Uani 1 1 d . . .
C25 C 0.4030(5) 0.09903(15) 0.0653(3) 0.0176(9) Uani 1 1 d . . .
H25A H 0.3687 0.0836 0.0094 0.021 Uiso 1 1 calc R . .
C26 C 0.3236(4) 0.09779(15) 0.1275(3) 0.0170(9) Uani 1 1 d . . .
H26A H 0.2358 0.0814 0.1133 0.020 Uiso 1 1 calc R . .
C27 C 0.5473(4) 0.20736(14) 0.4264(3) 0.0160(8) Uani 1 1 d . . .
C28 C 0.5199(5) 0.22699(15) 0.5022(3) 0.0217(9) Uani 1 1 d . . .
H28A H 0.4483 0.2162 0.5288 0.026 Uiso 1 1 calc R . .
C29 C 0.6021(5) 0.26287(16) 0.5364(3) 0.0240(10) Uani 1 1 d . . .
H29A H 0.5854 0.2773 0.5874 0.029 Uiso 1 1 calc R . .
C30 C 0.7111(5) 0.27902(15) 0.4981(3) 0.0228(10) Uani 1 1 d . . .
H30A H 0.7663 0.3035 0.5249 0.027 Uiso 1 1 calc R . .
C31 C 0.7383(5) 0.26010(15) 0.4237(3) 0.0188(9) Uani 1 1 d . . .
H31A H 0.8115 0.2709 0.3984 0.023 Uiso 1 1 calc R . .
C32 C 0.6524(4) 0.22366(14) 0.3859(3) 0.0152(8) Uani 1 1 d . . .
C33 C 0.6188(5) 0.12340(15) 0.0115(3) 0.0197(9) Uani 1 1 d . . .
C34 C 0.7494(6) 0.15436(17) 0.0384(4) 0.0269(11) Uani 1 1 d . . .
H34A H 0.7140 0.1834 0.0440 0.040 Uiso 1 1 calc R . .
H34B H 0.8006 0.1539 -0.0089 0.040 Uiso 1 1 calc R . .
H34C H 0.8172 0.1455 0.0973 0.040 Uiso 1 1 calc R . .
C35 C 0.5136(6) 0.14053(18) -0.0796(4) 0.0277(11) Uani 1 1 d . . .
H35A H 0.4793 0.1692 -0.0697 0.042 Uiso 1 1 calc R . .
H35B H 0.4291 0.1212 -0.1005 0.042 Uiso 1 1 calc R . .
H35C H 0.5657 0.1419 -0.1264 0.042 Uiso 1 1 calc R . .
C36 C 0.6639(5) 0.07790(15) -0.0127(3) 0.0189(9) Uani 1 1 d . . .
H36A H 0.5713 0.0623 -0.0413 0.023 Uiso 1 1 calc R . .
H36B H 0.7124 0.0820 -0.0614 0.023 Uiso 1 1 calc R . .
C37 C 0.7626(5) 0.04689(16) 0.0581(3) 0.0219(9) Uani 1 1 d . . .
C38 C 0.9148(5) 0.06516(19) 0.1075(4) 0.0292(11) Uani 1 1 d . . .
H38A H 0.9798 0.0419 0.1382 0.044 Uiso 1 1 calc R . .
H38B H 0.9058 0.0863 0.1532 0.044 Uiso 1 1 calc R . .
H38C H 0.9559 0.0790 0.0627 0.044 Uiso 1 1 calc R . .
C39 C 0.6893(5) 0.03105(17) 0.1305(4) 0.0252(10) Uani 1 1 d . . .
H39A H 0.7498 0.0085 0.1679 0.038 Uiso 1 1 calc R . .
H39B H 0.5916 0.0196 0.0994 0.038 Uiso 1 1 calc R . .
H39C H 0.6800 0.0550 0.1700 0.038 Uiso 1 1 calc R . .
C40 C 0.7872(6) 0.00782(18) 0.0027(4) 0.0322(12) Uani 1 1 d . . .
H40A H 0.8446 -0.0138 0.0446 0.048 Uiso 1 1 calc R . .
H40B H 0.8405 0.0168 -0.0405 0.048 Uiso 1 1 calc R . .
H40C H 0.6920 -0.0043 -0.0315 0.048 Uiso 1 1 calc R . .
C41 C 0.0827(6) 0.21270(17) 0.3475(4) 0.0274(11) Uani 1 1 d . . .
H41A H 0.0172 0.2192 0.3866 0.033 Uiso 1 1 calc R . .
C42 C 0.1648(9) 0.2523(2) 0.3399(7) 0.076(3) Uani 1 1 d . . .
H42A H 0.2215 0.2618 0.4013 0.115 Uiso 1 1 calc R . .
H42B H 0.0954 0.2748 0.3102 0.115 Uiso 1 1 calc R . .
H42C H 0.2317 0.2464 0.3031 0.115 Uiso 1 1 calc R . .
C43 C -0.0112(6) 0.19726(19) 0.2565(4) 0.0329(12) Uani 1 1 d . . .
H43A H -0.0682 0.1723 0.2654 0.049 Uiso 1 1 calc R . .
H43B H 0.0513 0.1891 0.2182 0.049 Uiso 1 1 calc R . .
H43C H -0.0783 0.2202 0.2262 0.049 Uiso 1 1 calc R . .
C44 C 0.0155(4) 0.06670(14) 0.4176(3) 0.0170(9) Uani 1 1 d . . .
H44A H 0.0239 0.0619 0.4839 0.020 Uiso 1 1 calc R . .
C45 C -0.1146(5) 0.09647(16) 0.3770(3) 0.0213(9) Uani 1 1 d . . .
H45A H -0.0981 0.1239 0.4100 0.032 Uiso 1 1 calc R . .
H45D H -0.2046 0.0832 0.3830 0.032 Uiso 1 1 calc R . .
H45B H -0.1244 0.1015 0.3119 0.032 Uiso 1 1 calc R . .
C46 C -0.0028(5) 0.02376(16) 0.3697(4) 0.0249(10) Uani 1 1 d . . .
H46D H 0.0825 0.0057 0.3981 0.037 Uiso 1 1 calc R . .
H46A H -0.0106 0.0280 0.3046 0.037 Uiso 1 1 calc R . .
H46B H -0.0920 0.0098 0.3751 0.037 Uiso 1 1 calc R . .


_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
Zr O4 1.930(3) . ?
Zr O3 1.932(3) . ?
Zr O1 2.036(3) . ?
Zr O2 2.035(3) . ?
Zr N1 2.429(4) . ?
Zr N4 2.430(4) . ?
O1 C1 1.326(5) . ?
O2 C21 1.327(5) . ?
O3 C41 1.410(6) . ?
O4 C44 1.413(5) . ?
N1 C7 1.360(6) . ?
N1 N2 1.363(5) . ?
N2 N3 1.328(5) . ?
N2 C2 1.428(5) . ?
N3 C12 1.350(5) . ?
N4 N5 1.341(5) . ?
N4 C27 1.364(6) . ?
N5 N6 1.333(5) . ?
N5 C22 1.435(5) . ?
N6 C32 1.347(6) . ?
C1 C2 1.396(6) . ?
C1 C6 1.404(6) . ?
C2 C3 1.399(6) . ?
C3 C4 1.381(6) . ?
C3 H3B 0.9500 . ?
C4 C5 1.403(6) . ?
C4 C13 1.531(6) . ?
C5 C6 1.387(6) . ?
C5 H5A 0.9500 . ?
C6 H6B 0.9500 . ?
C7 C8 1.412(6) . ?
C7 C12 1.414(6) . ?
C8 C9 1.361(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.428(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.365(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.409(6) . ?
C11 H11A 0.9500 . ?
C13 C14 1.530(7) . ?
C13 C15 1.543(7) . ?
C13 C16 1.551(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.549(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.518(7) . ?
C17 C19 1.537(6) . ?
C17 C20 1.547(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.400(6) . ?
C21 C26 1.412(6) . ?
C22 C23 1.404(6) . ?
C23 C24 1.379(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.405(6) . ?
C24 C33 1.531(6) . ?
C25 C26 1.373(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.397(6) . ?
C27 C32 1.414(6) . ?
C28 C29 1.378(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.422(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.368(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.421(6) . ?
C31 H31A 0.9500 . ?
C33 C34 1.533(7) . ?
C33 C35 1.550(7) . ?
C33 C36 1.558(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.547(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.534(6) . ?
C37 C40 1.539(7) . ?
C37 C39 1.547(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.485(9) . ?
C41 C43 1.493(7) . ?
C41 H41A 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.511(7) . ?
C44 C45 1.527(6) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45D 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46D 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zr O3 101.08(13) . . ?
O4 Zr O1 102.48(13) . . ?
O3 Zr O1 97.82(13) . . ?
O4 Zr O2 99.42(12) . . ?
O3 Zr O2 101.00(13) . . ?
O1 Zr O2 147.66(12) . . ?
O4 Zr N1 90.80(12) . . ?
O3 Zr N1 167.00(13) . . ?
O1 Zr N1 74.21(12) . . ?
O2 Zr N1 82.03(12) . . ?
O4 Zr N4 172.42(13) . . ?
O3 Zr N4 84.37(13) . . ?
O1 Zr N4 81.79(12) . . ?
O2 Zr N4 74.21(12) . . ?
N1 Zr N4 84.32(12) . . ?
C1 O1 Zr 141.0(3) . . ?
C21 O2 Zr 141.9(3) . . ?
C41 O3 Zr 157.1(3) . . ?
C44 O4 Zr 163.1(3) . . ?
C7 N1 N2 103.5(3) . . ?
C7 N1 Zr 127.9(3) . . ?
N2 N1 Zr 128.4(3) . . ?
N3 N2 N1 115.2(3) . . ?
N3 N2 C2 120.2(3) . . ?
N1 N2 C2 124.6(3) . . ?
N2 N3 C12 104.4(3) . . ?
N5 N4 C27 104.0(3) . . ?
N5 N4 Zr 129.2(3) . . ?
C27 N4 Zr 126.8(3) . . ?
N6 N5 N4 116.0(3) . . ?
N6 N5 C22 119.3(3) . . ?
N4 N5 C22 124.3(3) . . ?
N5 N6 C32 103.3(3) . . ?
O1 C1 C2 124.7(4) . . ?
O1 C1 C6 118.7(4) . . ?
C2 C1 C6 116.5(4) . . ?
C1 C2 C3 121.8(4) . . ?
C1 C2 N2 120.5(4) . . ?
C3 C2 N2 117.7(4) . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3B 119.3 . . ?
C2 C3 H3B 119.3 . . ?
C3 C4 C5 117.2(4) . . ?
C3 C4 C13 122.6(4) . . ?
C5 C4 C13 120.1(4) . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C1 121.5(4) . . ?
C5 C6 H6B 119.3 . . ?
C1 C6 H6B 119.3 . . ?
N1 C7 C8 131.2(4) . . ?
N1 C7 C12 108.1(4) . . ?
C8 C7 C12 120.7(4) . . ?
C9 C8 C7 116.9(4) . . ?
C9 C8 H8A 121.6 . . ?
C7 C8 H8A 121.6 . . ?
C8 C9 C10 122.3(4) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C11 C10 C9 121.8(4) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C12 116.7(4) . . ?
C10 C11 H11A 121.7 . . ?
C12 C11 H11A 121.7 . . ?
N3 C12 C11 129.5(4) . . ?
N3 C12 C7 108.8(4) . . ?
C11 C12 C7 121.6(4) . . ?
C14 C13 C4 112.0(4) . . ?
C14 C13 C15 105.8(4) . . ?
C4 C13 C15 109.1(4) . . ?
C14 C13 C16 112.2(4) . . ?
C4 C13 C16 111.3(4) . . ?
C15 C13 C16 106.0(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C13 122.9(4) . . ?
C17 C16 H16A 106.6 . . ?
C13 C16 H16A 106.6 . . ?
C17 C16 H16B 106.6 . . ?
C13 C16 H16B 106.6 . . ?
H16A C16 H16B 106.6 . . ?
C18 C17 C19 108.2(4) . . ?
C18 C17 C20 107.7(4) . . ?
C19 C17 C20 106.9(4) . . ?
C18 C17 C16 114.1(4) . . ?
C19 C17 C16 112.6(4) . . ?
C20 C17 C16 106.9(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 C22 125.0(4) . . ?
O2 C21 C26 118.9(4) . . ?
C22 C21 C26 116.0(4) . . ?
C23 C22 C21 121.5(4) . . ?
C23 C22 N5 117.5(4) . . ?
C21 C22 N5 120.9(4) . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C23 C24 C25 117.4(4) . . ?
C23 C24 C33 122.9(4) . . ?
C25 C24 C33 119.7(4) . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25A 119.3 . . ?
C24 C25 H25A 119.3 . . ?
C25 C26 C21 122.2(4) . . ?
C25 C26 H26A 118.9 . . ?
C21 C26 H26A 118.9 . . ?
N4 C27 C28 131.0(4) . . ?
N4 C27 C32 106.9(4) . . ?
C28 C27 C32 122.0(4) . . ?
C29 C28 C27 116.5(4) . . ?
C29 C28 H28A 121.8 . . ?
C27 C28 H28A 121.8 . . ?
C28 C29 C30 122.3(5) . . ?
C28 C29 H29A 118.8 . . ?
C30 C29 H29A 118.8 . . ?
C31 C30 C29 121.6(4) . . ?
C31 C30 H30A 119.2 . . ?
C29 C30 H30A 119.2 . . ?
C30 C31 C32 117.1(4) . . ?
C30 C31 H31A 121.5 . . ?
C32 C31 H31A 121.5 . . ?
N6 C32 C27 109.7(4) . . ?
N6 C32 C31 129.7(4) . . ?
C27 C32 C31 120.5(4) . . ?
C24 C33 C34 112.0(4) . . ?
C24 C33 C35 107.6(4) . . ?
C34 C33 C35 106.5(4) . . ?
C24 C33 C36 113.1(4) . . ?
C34 C33 C36 112.3(4) . . ?
C35 C33 C36 104.7(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C33 123.9(4) . . ?
C37 C36 H36A 106.3 . . ?
C33 C36 H36A 106.3 . . ?
C37 C36 H36B 106.3 . . ?
C33 C36 H36B 106.3 . . ?
H36A C36 H36B 106.4 . . ?
C38 C37 C40 106.9(4) . . ?
C38 C37 C39 109.1(4) . . ?
C40 C37 C39 108.1(4) . . ?
C38 C37 C36 113.9(4) . . ?
C40 C37 C36 105.7(4) . . ?
C39 C37 C36 112.8(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C42 110.0(5) . . ?
O3 C41 C43 110.0(4) . . ?
C42 C41 C43 112.5(5) . . ?
O3 C41 H41A 108.1 . . ?
C42 C41 H41A 108.1 . . ?
C43 C41 H41A 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O4 C44 C46 109.0(4) . . ?
O4 C44 C45 109.9(4) . . ?
C46 C44 C45 112.2(4) . . ?
O4 C44 H44A 108.5 . . ?
C46 C44 H44A 108.5 . . ?
C45 C44 H44A 108.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45D 109.5 . . ?
H45A C45 H45D 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45D C45 H45B 109.5 . . ?
C44 C46 H46D 109.5 . . ?
C44 C46 H46A 109.5 . . ?
H46D C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46D C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Zr O1 C1 117.4(4) . . . . ?
O3 Zr O1 C1 -139.4(4) . . . . ?
O2 Zr O1 C1 -14.2(6) . . . . ?
N1 Zr O1 C1 30.1(4) . . . . ?
N4 Zr O1 C1 -56.3(4) . . . . ?
O4 Zr O2 C21 -151.4(4) . . . . ?
O3 Zr O2 C21 105.3(4) . . . . ?
O1 Zr O2 C21 -19.2(6) . . . . ?
N1 Zr O2 C21 -61.9(4) . . . . ?
N4 Zr O2 C21 24.4(4) . . . . ?
O4 Zr O3 C41 -82.3(8) . . . . ?
O1 Zr O3 C41 173.2(8) . . . . ?
O2 Zr O3 C41 19.7(8) . . . . ?
N1 Zr O3 C41 122.0(9) . . . . ?
N4 Zr O3 C41 92.3(8) . . . . ?
O3 Zr O4 C44 -1.9(10) . . . . ?
O1 Zr O4 C44 98.7(10) . . . . ?
O2 Zr O4 C44 -105.2(10) . . . . ?
N1 Zr O4 C44 172.7(10) . . . . ?
N4 Zr O4 C44 -137.5(11) . . . . ?
O4 Zr N1 C7 58.0(4) . . . . ?
O3 Zr N1 C7 -145.9(5) . . . . ?
O1 Zr N1 C7 160.7(4) . . . . ?
O2 Zr N1 C7 -41.4(3) . . . . ?
N4 Zr N1 C7 -116.2(4) . . . . ?
O4 Zr N1 N2 -114.9(3) . . . . ?
O3 Zr N1 N2 41.2(7) . . . . ?
O1 Zr N1 N2 -12.2(3) . . . . ?
O2 Zr N1 N2 145.7(3) . . . . ?
N4 Zr N1 N2 70.9(3) . . . . ?
C7 N1 N2 N3 0.6(4) . . . . ?
Zr N1 N2 N3 174.8(3) . . . . ?
C7 N1 N2 C2 -177.8(4) . . . . ?
Zr N1 N2 C2 -3.5(6) . . . . ?
N1 N2 N3 C12 -0.1(5) . . . . ?
C2 N2 N3 C12 178.3(4) . . . . ?
O4 Zr N4 N5 16.5(12) . . . . ?
O3 Zr N4 N5 -119.8(4) . . . . ?
O1 Zr N4 N5 141.4(4) . . . . ?
O2 Zr N4 N5 -16.7(3) . . . . ?
N1 Zr N4 N5 66.6(3) . . . . ?
O4 Zr N4 C27 -165.0(8) . . . . ?
O3 Zr N4 C27 58.7(4) . . . . ?
O1 Zr N4 C27 -40.1(3) . . . . ?
O2 Zr N4 C27 161.8(4) . . . . ?
N1 Zr N4 C27 -114.9(4) . . . . ?
C27 N4 N5 N6 2.0(5) . . . . ?
Zr N4 N5 N6 -179.3(3) . . . . ?
C27 N4 N5 C22 -171.1(4) . . . . ?
Zr N4 N5 C22 7.7(6) . . . . ?
N4 N5 N6 C32 -0.9(5) . . . . ?
C22 N5 N6 C32 172.5(4) . . . . ?
Zr O1 C1 C2 -28.8(7) . . . . ?
Zr O1 C1 C6 153.5(4) . . . . ?
O1 C1 C2 C3 -179.9(4) . . . . ?
C6 C1 C2 C3 -2.2(6) . . . . ?
O1 C1 C2 N2 -3.5(7) . . . . ?
C6 C1 C2 N2 174.2(4) . . . . ?
N3 N2 C2 C1 -162.8(4) . . . . ?
N1 N2 C2 C1 15.4(6) . . . . ?
N3 N2 C2 C3 13.7(6) . . . . ?
N1 N2 C2 C3 -168.0(4) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
N2 C2 C3 C4 -175.8(4) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C2 C3 C4 C13 -175.4(4) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
C13 C4 C5 C6 175.3(4) . . . . ?
C4 C5 C6 C1 -0.3(7) . . . . ?
O1 C1 C6 C5 179.9(4) . . . . ?
C2 C1 C6 C5 2.0(7) . . . . ?
N2 N1 C7 C8 178.0(5) . . . . ?
Zr N1 C7 C8 3.7(7) . . . . ?
N2 N1 C7 C12 -0.8(4) . . . . ?
Zr N1 C7 C12 -175.1(3) . . . . ?
N1 C7 C8 C9 -179.7(4) . . . . ?
C12 C7 C8 C9 -1.1(6) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
C9 C10 C11 C12 -1.6(7) . . . . ?
N2 N3 C12 C11 -179.3(4) . . . . ?
N2 N3 C12 C7 -0.4(4) . . . . ?
C10 C11 C12 N3 179.2(4) . . . . ?
C10 C11 C12 C7 0.5(6) . . . . ?
N1 C7 C12 N3 0.8(5) . . . . ?
C8 C7 C12 N3 -178.1(4) . . . . ?
N1 C7 C12 C11 179.8(4) . . . . ?
C8 C7 C12 C11 0.9(6) . . . . ?
C3 C4 C13 C14 -17.1(6) . . . . ?
C5 C4 C13 C14 166.5(4) . . . . ?
C3 C4 C13 C15 -133.9(5) . . . . ?
C5 C4 C13 C15 49.7(6) . . . . ?
C3 C4 C13 C16 109.5(5) . . . . ?
C5 C4 C13 C16 -66.9(5) . . . . ?
C14 C13 C16 C17 75.7(5) . . . . ?
C4 C13 C16 C17 -50.8(5) . . . . ?
C15 C13 C16 C17 -169.3(4) . . . . ?
C13 C16 C17 C18 -45.9(6) . . . . ?
C13 C16 C17 C19 77.9(6) . . . . ?
C13 C16 C17 C20 -164.8(4) . . . . ?
Zr O2 C21 C22 -19.9(7) . . . . ?
Zr O2 C21 C26 162.0(3) . . . . ?
O2 C21 C22 C23 179.8(4) . . . . ?
C26 C21 C22 C23 -2.0(6) . . . . ?
O2 C21 C22 N5 -4.3(7) . . . . ?
C26 C21 C22 N5 173.9(4) . . . . ?
N6 N5 C22 C23 10.0(6) . . . . ?
N4 N5 C22 C23 -177.1(4) . . . . ?
N6 N5 C22 C21 -166.1(4) . . . . ?
N4 N5 C22 C21 6.8(6) . . . . ?
C21 C22 C23 C24 1.3(7) . . . . ?
N5 C22 C23 C24 -174.8(4) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C22 C23 C24 C33 178.9(4) . . . . ?
C23 C24 C25 C26 -1.0(7) . . . . ?
C33 C24 C25 C26 -179.7(4) . . . . ?
C24 C25 C26 C21 0.2(7) . . . . ?
O2 C21 C26 C25 179.6(4) . . . . ?
C22 C21 C26 C25 1.3(6) . . . . ?
N5 N4 C27 C28 174.3(5) . . . . ?
Zr N4 C27 C28 -4.5(7) . . . . ?
N5 N4 C27 C32 -2.1(4) . . . . ?
Zr N4 C27 C32 179.1(3) . . . . ?
N4 C27 C28 C29 -176.8(5) . . . . ?
C32 C27 C28 C29 -0.8(7) . . . . ?
C27 C28 C29 C30 -1.0(7) . . . . ?
C28 C29 C30 C31 1.2(8) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
N5 N6 C32 C27 -0.5(5) . . . . ?
N5 N6 C32 C31 -177.7(4) . . . . ?
N4 C27 C32 N6 1.7(5) . . . . ?
C28 C27 C32 N6 -175.1(4) . . . . ?
N4 C27 C32 C31 179.2(4) . . . . ?
C28 C27 C32 C31 2.3(7) . . . . ?
C30 C31 C32 N6 174.9(4) . . . . ?
C30 C31 C32 C27 -2.0(6) . . . . ?
C23 C24 C33 C34 -4.4(6) . . . . ?
C25 C24 C33 C34 174.3(4) . . . . ?
C23 C24 C33 C35 -121.1(5) . . . . ?
C25 C24 C33 C35 57.5(5) . . . . ?
C23 C24 C33 C36 123.7(5) . . . . ?
C25 C24 C33 C36 -57.6(5) . . . . ?
C24 C33 C36 C37 -59.8(6) . . . . ?
C34 C33 C36 C37 68.2(6) . . . . ?
C35 C33 C36 C37 -176.7(4) . . . . ?
C33 C36 C37 C38 -58.6(6) . . . . ?
C33 C36 C37 C40 -175.7(4) . . . . ?
C33 C36 C37 C39 66.4(6) . . . . ?
Zr O3 C41 C42 -108.0(9) . . . . ?
Zr O3 C41 C43 16.4(11) . . . . ?
Zr O4 C44 C46 146.3(8) . . . . ?
Zr O4 C44 C45 22.9(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.837
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.118
_database_code_depnum_ccdc_archive 'CCDC 1023656'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_yo29_0m


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H124 N12 O8 Zr2'
_chemical_formula_weight         1780.53

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                   10.6166(7)
_cell_length_b                   21.7128(13)
_cell_length_c                   22.4253(14)
_cell_angle_alpha                105.216(4)
_cell_angle_beta                 98.526(4)
_cell_angle_gamma                95.426(4)
_cell_volume                     4884.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9774
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.22

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9401
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            81995
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_sigmaI/netI    0.1457
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         28.47
_reflns_number_total             24142
_reflns_number_gt                13240
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (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)+(0.1200P)²+31.3035P] 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         24142
_refine_ls_number_parameters     1083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.0992
_refine_ls_wR_factor_ref         0.2959
_refine_ls_wR_factor_gt          0.2525
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.27906(6) 0.05826(3) 0.29540(3) 0.02090(16) Uani 1 1 d . . .
O1 O 0.2686(4) 0.1325(2) 0.37292(19) 0.0222(9) Uani 1 1 d . . .
O2 O 0.2863(4) 0.0224(2) 0.2024(2) 0.0237(10) Uani 1 1 d . . .
O4 O 0.1351(4) 0.0017(2) 0.3012(2) 0.0250(10) Uani 1 1 d . . .
O3 O 0.4239(4) 0.0232(2) 0.3302(2) 0.0238(10) Uani 1 1 d . . .
N1 N 0.1216(5) 0.1212(2) 0.2591(2) 0.0187(11) Uani 1 1 d . . .
N2 N 0.0428(5) 0.1491(2) 0.2968(2) 0.0200(11) Uani 1 1 d . . .
N3 N -0.0446(5) 0.1777(2) 0.2705(3) 0.0256(12) Uani 1 1 d . . .
N4 N 0.4373(5) 0.1320(2) 0.2720(2) 0.0189(11) Uani 1 1 d . . .
N5 N 0.5175(5) 0.1123(2) 0.2316(2) 0.0187(11) Uani 1 1 d . . .
N6 N 0.6207(5) 0.1537(2) 0.2368(2) 0.0218(11) Uani 1 1 d . . .
C1 C 0.1642(6) 0.1437(3) 0.3979(3) 0.0205(13) Uani 1 1 d . . .
C2 C 0.0470(6) 0.1490(3) 0.3611(3) 0.0232(13) Uani 1 1 d . . .
C3 C -0.0663(7) 0.1557(3) 0.3841(3) 0.0252(14) Uani 1 1 d . . .
H3B H -0.1425 0.1582 0.3572 0.030 Uiso 1 1 calc R . .
C4 C -0.0685(6) 0.1588(3) 0.4461(3) 0.0228(13) Uani 1 1 d . . .
C5 C 0.0473(6) 0.1572(3) 0.4838(3) 0.0254(14) Uani 1 1 d . . .
H5A H 0.0470 0.1611 0.5269 0.030 Uiso 1 1 calc R . .
C6 C 0.1641(6) 0.1504(3) 0.4625(3) 0.0238(14) Uani 1 1 d . . .
C7 C 0.0829(6) 0.1338(3) 0.2039(3) 0.0224(13) Uani 1 1 d . . .
C8 C 0.1264(6) 0.1185(3) 0.1467(3) 0.0238(14) Uani 1 1 d . . .
H8A H 0.1946 0.0933 0.1409 0.029 Uiso 1 1 calc R . .
C9 C 0.0686(7) 0.1404(3) 0.0996(3) 0.0286(15) Uani 1 1 d . . .
H9A H 0.0989 0.1319 0.0609 0.034 Uiso 1 1 calc R . .
C10 C -0.0368(7) 0.1761(3) 0.1073(3) 0.0298(15) Uani 1 1 d . . .
H10A H -0.0755 0.1903 0.0732 0.036 Uiso 1 1 calc R . .
C11 C -0.0837(6) 0.1906(3) 0.1620(3) 0.0263(14) Uani 1 1 d . . .
H11A H -0.1539 0.2144 0.1668 0.032 Uiso 1 1 calc R . .
C12 C -0.0225(6) 0.1682(3) 0.2113(3) 0.0204(13) Uani 1 1 d . . .
C13 C -0.1931(6) 0.1638(3) 0.4738(3) 0.0288(15) Uani 1 1 d . . .
C14 C -0.2124(8) 0.1121(4) 0.5073(4) 0.046(2) Uani 1 1 d . . .
H14A H -0.2244 0.0694 0.4769 0.069 Uiso 1 1 calc R . .
H14B H -0.2887 0.1173 0.5270 0.069 Uiso 1 1 calc R . .
H14C H -0.1367 0.1161 0.5397 0.069 Uiso 1 1 calc R . .
C15 C -0.1818(8) 0.2310(4) 0.5207(4) 0.051(2) Uani 1 1 d . . .
H15A H -0.1010 0.2394 0.5508 0.076 Uiso 1 1 calc R . .
H15B H -0.2544 0.2327 0.5432 0.076 Uiso 1 1 calc R . .
H15C H -0.1827 0.2638 0.4978 0.076 Uiso 1 1 calc R . .
C16 C -0.3100(7) 0.1554(4) 0.4235(4) 0.043(2) Uani 1 1 d . . .
H16A H -0.3135 0.1149 0.3908 0.064 Uiso 1 1 calc R . .
H16B H -0.3044 0.1915 0.4049 0.064 Uiso 1 1 calc R . .
H16C H -0.3878 0.1545 0.4421 0.064 Uiso 1 1 calc R . .
C17 C 0.2861(6) 0.1471(3) 0.5064(3) 0.0271(15) Uani 1 1 d . . .
C18 C 0.2671(7) 0.1594(4) 0.5743(3) 0.0354(17) Uani 1 1 d . . .
H18A H 0.2327 0.2002 0.5873 0.053 Uiso 1 1 calc R . .
H18B H 0.3499 0.1618 0.6014 0.053 Uiso 1 1 calc R . .
H18C H 0.2066 0.1242 0.5779 0.053 Uiso 1 1 calc R . .
C19 C 0.3290(8) 0.0794(4) 0.4865(3) 0.0380(18) Uani 1 1 d . . .
H19A H 0.2575 0.0464 0.4842 0.057 Uiso 1 1 calc R . .
H19B H 0.4022 0.0767 0.5175 0.057 Uiso 1 1 calc R . .
H19C H 0.3545 0.0725 0.4452 0.057 Uiso 1 1 calc R . .
C20 C 0.3941(6) 0.1991(4) 0.5053(3) 0.0316(16) Uani 1 1 d . . .
H20A H 0.3650 0.2415 0.5163 0.047 Uiso 1 1 calc R . .
H20B H 0.4157 0.1901 0.4632 0.047 Uiso 1 1 calc R . .
H20C H 0.4702 0.1988 0.5358 0.047 Uiso 1 1 calc R . .
C21 C 0.3830(6) 0.0078(3) 0.1716(3) 0.0209(13) Uani 1 1 d . . .
C22 C 0.4987(6) 0.0503(3) 0.1853(3) 0.0186(12) Uani 1 1 d . . .
C23 C 0.6006(6) 0.0359(3) 0.1532(3) 0.0224(13) Uani 1 1 d . . .
H23A H 0.6769 0.0661 0.1636 0.027 Uiso 1 1 calc R . .
C24 C 0.5923(6) -0.0207(3) 0.1071(3) 0.0203(13) Uani 1 1 d . . .
C25 C 0.4765(6) -0.0635(3) 0.0940(3) 0.0221(13) Uani 1 1 d . . .
H25A H 0.4691 -0.1034 0.0625 0.026 Uiso 1 1 calc R . .
C26 C 0.3737(6) -0.0511(3) 0.1240(3) 0.0187(12) Uani 1 1 d . . .
C27 C 0.4934(6) 0.1931(3) 0.3052(3) 0.0201(13) Uani 1 1 d . . .
C28 C 0.4546(6) 0.2388(3) 0.3540(3) 0.0232(13) Uani 1 1 d . . .
H28A H 0.3778 0.2306 0.3693 0.028 Uiso 1 1 calc R . .
C29 C 0.5359(7) 0.2962(3) 0.3778(3) 0.0271(15) Uani 1 1 d . . .
H29A H 0.5128 0.3291 0.4098 0.032 Uiso 1 1 calc R . .
C30 C 0.6524(7) 0.3083(3) 0.3566(3) 0.0288(15) Uani 1 1 d . . .
H30A H 0.7057 0.3484 0.3756 0.035 Uiso 1 1 calc R . .
C31 C 0.6904(7) 0.2643(3) 0.3100(3) 0.0269(15) Uani 1 1 d . . .
H31A H 0.7687 0.2725 0.2959 0.032 Uiso 1 1 calc R . .
C32 C 0.6068(6) 0.2057(3) 0.2837(3) 0.0204(13) Uani 1 1 d . . .
C33 C 0.6986(7) -0.0375(3) 0.0691(3) 0.0265(14) Uani 1 1 d . . .
C34 C 0.8202(6) 0.0107(3) 0.0943(4) 0.0330(16) Uani 1 1 d . . .
H34A H 0.8018 0.0533 0.0912 0.050 Uiso 1 1 calc R . .
H34B H 0.8866 -0.0030 0.0697 0.050 Uiso 1 1 calc R . .
H34C H 0.8506 0.0131 0.1384 0.050 Uiso 1 1 calc R . .
C35 C 0.7320(7) -0.1051(3) 0.0699(4) 0.0327(16) Uani 1 1 d . . .
H35A H 0.7981 -0.1162 0.0443 0.049 Uiso 1 1 calc R . .
H35B H 0.6546 -0.1370 0.0528 0.049 Uiso 1 1 calc R . .
H35C H 0.7644 -0.1050 0.1132 0.049 Uiso 1 1 calc R . .
C36 C 0.6510(7) -0.0387(3) 0.0007(3) 0.0305(16) Uani 1 1 d . . .
H36A H 0.6316 0.0042 -0.0008 0.046 Uiso 1 1 calc R . .
H36B H 0.5730 -0.0702 -0.0166 0.046 Uiso 1 1 calc R . .
H36C H 0.7179 -0.0509 -0.0242 0.046 Uiso 1 1 calc R . .
C37 C 0.2510(6) -0.1001(3) 0.1076(3) 0.0233(14) Uani 1 1 d . . .
C38 C 0.2595(7) -0.1606(3) 0.0553(3) 0.0303(16) Uani 1 1 d . . .
H38A H 0.2686 -0.1487 0.0168 0.045 Uiso 1 1 calc R . .
H38B H 0.1811 -0.1914 0.0475 0.045 Uiso 1 1 calc R . .
H38C H 0.3343 -0.1804 0.0682 0.045 Uiso 1 1 calc R . .
C39 C 0.1344(6) -0.0706(3) 0.0839(3) 0.0268(14) Uani 1 1 d . . .
H39A H 0.1454 -0.0609 0.0445 0.040 Uiso 1 1 calc R . .
H39B H 0.1272 -0.0308 0.1154 0.040 Uiso 1 1 calc R . .
H39C H 0.0560 -0.1013 0.0765 0.040 Uiso 1 1 calc R . .
C40 C 0.2252(7) -0.1224(3) 0.1648(3) 0.0340(17) Uani 1 1 d . . .
H40A H 0.2134 -0.0852 0.1984 0.051 Uiso 1 1 calc R . .
H40B H 0.2984 -0.1420 0.1798 0.051 Uiso 1 1 calc R . .
H40C H 0.1472 -0.1541 0.1528 0.051 Uiso 1 1 calc R . .
C41 C 0.4958(7) -0.0195(3) 0.3526(3) 0.0306(16) Uani 1 1 d . . .
H41A H 0.5421 0.0029 0.3963 0.037 Uiso 1 1 calc R . .
C42 C 0.4034(7) -0.0769(4) 0.3543(4) 0.0396(18) Uani 1 1 d . . .
H42A H 0.3404 -0.0616 0.3806 0.059 Uiso 1 1 calc R . .
H42B H 0.4517 -0.1063 0.3719 0.059 Uiso 1 1 calc R . .
H42C H 0.3585 -0.0996 0.3116 0.059 Uiso 1 1 calc R . .
C43 C 0.5934(8) -0.0397(4) 0.3116(4) 0.046(2) Uani 1 1 d . . .
H43A H 0.6477 -0.0014 0.3098 0.068 Uiso 1 1 calc R . .
H43B H 0.5488 -0.0637 0.2691 0.068 Uiso 1 1 calc R . .
H43C H 0.6471 -0.0673 0.3292 0.068 Uiso 1 1 calc R . .
C44 C 0.0281(7) -0.0407(3) 0.3018(3) 0.0316(16) Uani 1 1 d . . .
H44A H 0.0510 -0.0855 0.2913 0.038 Uiso 1 1 calc R . .
C45 C -0.0059(7) -0.0250(4) 0.3670(4) 0.0372(18) Uani 1 1 d . . .
H45A H 0.0653 -0.0316 0.3969 0.056 Uiso 1 1 calc R . .
H45B H -0.0838 -0.0533 0.3666 0.056 Uiso 1 1 calc R . .
H45C H -0.0210 0.0200 0.3797 0.056 Uiso 1 1 calc R . .
C46 C -0.0825(8) -0.0381(5) 0.2531(4) 0.057(3) Uani 1 1 d . . .
H46A H -0.0573 -0.0488 0.2116 0.085 Uiso 1 1 calc R . .
H46B H -0.1066 0.0055 0.2627 0.085 Uiso 1 1 calc R . .
H46C H -0.1559 -0.0691 0.2529 0.085 Uiso 1 1 calc R . .
Zr2 Zr 0.19131(6) 0.54716(3) 0.78603(3) 0.02214(17) Uani 1 1 d . . .
O5 O 0.1969(4) 0.6075(2) 0.8734(2) 0.0247(10) Uani 1 1 d . . .
O6 O 0.2076(4) 0.5296(2) 0.6931(2) 0.0246(10) Uani 1 1 d . . .
O7 O 0.0341(4) 0.4916(2) 0.7791(2) 0.0291(11) Uani 1 1 d . . .
O8 O 0.3221(4) 0.4983(2) 0.8091(2) 0.0288(11) Uani 1 1 d . . .
N7 N 0.0501(5) 0.6250(3) 0.7730(2) 0.0230(11) Uani 1 1 d . . .
N8 N -0.0246(5) 0.6485(2) 0.8148(2) 0.0204(11) Uani 1 1 d . . .
N9 N -0.1219(5) 0.6760(3) 0.7941(2) 0.0239(12) Uani 1 1 d . . .
N10 N 0.3635(5) 0.6247(3) 0.7822(2) 0.0236(12) Uani 1 1 d . . .
N11 N 0.4469(5) 0.6093(2) 0.7420(2) 0.0212(11) Uani 1 1 d . . .
N12 N 0.5506(5) 0.6530(2) 0.7506(2) 0.0232(12) Uani 1 1 d . . .
C51 C 0.1074(6) 0.6281(3) 0.9071(3) 0.0211(13) Uani 1 1 d . . .
C52 C -0.0034(6) 0.6479(3) 0.8795(3) 0.0207(13) Uani 1 1 d . . .
C53 C -0.0997(6) 0.6682(3) 0.9134(3) 0.0216(13) Uani 1 1 d . . .
H53A H -0.1751 0.6800 0.8933 0.026 Uiso 1 1 calc R . .
C54 C -0.0847(6) 0.6708(3) 0.9761(3) 0.0222(13) Uani 1 1 d . . .
C55 C 0.0265(6) 0.6523(3) 1.0036(3) 0.0250(14) Uani 1 1 d . . .
H55A H 0.0363 0.6538 1.0468 0.030 Uiso 1 1 calc R . .
C56 C 0.1236(6) 0.6320(3) 0.9715(3) 0.0240(14) Uani 1 1 d . . .
C57 C -0.0029(6) 0.6404(3) 0.7206(3) 0.0215(13) Uani 1 1 d . . .
C58 C 0.0340(6) 0.6304(3) 0.6607(3) 0.0239(14) Uani 1 1 d . . .
H58A H 0.1046 0.6084 0.6504 0.029 Uiso 1 1 calc R . .
C59 C -0.0390(7) 0.6546(3) 0.6187(3) 0.0263(14) Uani 1 1 d . . .
H59A H -0.0165 0.6499 0.5785 0.032 Uiso 1 1 calc R . .
C60 C -0.1457(7) 0.6862(3) 0.6325(3) 0.0280(15) Uani 1 1 d . . .
H60A H -0.1921 0.7020 0.6014 0.034 Uiso 1 1 calc R . .
C61 C -0.1843(7) 0.6947(3) 0.6892(3) 0.0297(15) Uani 1 1 d . . .
H61A H -0.2574 0.7152 0.6980 0.036 Uiso 1 1 calc R . .
C62 C -0.1106(7) 0.6717(3) 0.7339(3) 0.0241(14) Uani 1 1 d . . .
C63 C -0.1871(6) 0.6939(3) 1.0163(3) 0.0231(13) Uani 1 1 d . . .
C64 C -0.2971(7) 0.7161(3) 0.9795(3) 0.0291(15) Uani 1 1 d . . .
H64A H -0.3341 0.6817 0.9410 0.044 Uiso 1 1 calc R . .
H64B H -0.2649 0.7547 0.9684 0.044 Uiso 1 1 calc R . .
H64C H -0.3634 0.7262 1.0052 0.044 Uiso 1 1 calc R . .
C65 C -0.1213(7) 0.7512(3) 1.0723(3) 0.0310(16) Uani 1 1 d . . .
H65A H -0.1850 0.7673 1.0978 0.046 Uiso 1 1 calc R . .
H65B H -0.0840 0.7857 1.0567 0.046 Uiso 1 1 calc R . .
H65C H -0.0531 0.7371 1.0980 0.046 Uiso 1 1 calc R . .
C66 C -0.2415(7) 0.6385(3) 1.0398(4) 0.0319(16) Uani 1 1 d . . .
H66A H -0.2771 0.6011 1.0039 0.048 Uiso 1 1 calc R . .
H66B H -0.3096 0.6522 1.0633 0.048 Uiso 1 1 calc R . .
H66C H -0.1727 0.6269 1.0673 0.048 Uiso 1 1 calc R . .
C67 C 0.2456(7) 0.6125(3) 1.0045(3) 0.0286(15) Uani 1 1 d . . .
C68 C 0.2466(8) 0.6245(4) 1.0742(3) 0.041(2) Uani 1 1 d . . .
H68A H 0.3249 0.6118 1.0938 0.062 Uiso 1 1 calc R . .
H68B H 0.1711 0.5990 1.0806 0.062 Uiso 1 1 calc R . .
H68C H 0.2444 0.6704 1.0933 0.062 Uiso 1 1 calc R . .
C69 C 0.3681(7) 0.6528(4) 0.9976(3) 0.0327(16) Uani 1 1 d . . .
H69A H 0.4444 0.6394 1.0183 0.049 Uiso 1 1 calc R . .
H69B H 0.3659 0.6986 1.0172 0.049 Uiso 1 1 calc R . .
H69C H 0.3716 0.6459 0.9529 0.049 Uiso 1 1 calc R . .
C70 C 0.2508(7) 0.5408(3) 0.9761(4) 0.0358(17) Uani 1 1 d . . .
H70A H 0.3360 0.5306 0.9907 0.054 Uiso 1 1 calc R . .
H70B H 0.2349 0.5307 0.9302 0.054 Uiso 1 1 calc R . .
H70C H 0.1850 0.5151 0.9893 0.054 Uiso 1 1 calc R . .
C71 C 0.3112(6) 0.5118(3) 0.6696(3) 0.0218(13) Uani 1 1 d . . .
C72 C 0.4326(6) 0.5497(3) 0.6933(3) 0.0250(14) Uani 1 1 d . . .
C73 C 0.5437(7) 0.5333(3) 0.6710(3) 0.0309(16) Uani 1 1 d . . .
H73A H 0.6233 0.5604 0.6886 0.037 Uiso 1 1 calc R . .
C74 C 0.5384(7) 0.4771(3) 0.6227(3) 0.0317(16) Uani 1 1 d . . .
C75 C 0.4172(7) 0.4394(3) 0.5996(3) 0.0292(15) Uani 1 1 d . . .
H75A H 0.4120 0.4005 0.5671 0.035 Uiso 1 1 calc R . .
C76 C 0.3054(6) 0.4546(3) 0.6204(3) 0.0227(13) Uani 1 1 d . . .
C77 C 0.4178(6) 0.6857(3) 0.8187(3) 0.0190(12) Uani 1 1 d . . .
C78 C 0.3743(6) 0.7289(3) 0.8673(3) 0.0251(14) Uani 1 1 d . . .
H78A H 0.2967 0.7182 0.8810 0.030 Uiso 1 1 calc R . .
C79 C 0.4504(6) 0.7873(3) 0.8940(3) 0.0248(14) Uani 1 1 d . . .
H79A H 0.4237 0.8183 0.9265 0.030 Uiso 1 1 calc R . .
C80 C 0.5669(7) 0.8030(3) 0.8746(3) 0.0275(15) Uani 1 1 d . . .
H80A H 0.6165 0.8439 0.8949 0.033 Uiso 1 1 calc R . .
C81 C 0.6114(6) 0.7612(3) 0.8275(3) 0.0228(13) Uani 1 1 d . . .
H81A H 0.6901 0.7719 0.8147 0.027 Uiso 1 1 calc R . .
C82 C 0.5324(6) 0.7008(3) 0.7989(3) 0.0237(14) Uani 1 1 d . . .
C83 C 0.6565(7) 0.4565(4) 0.5966(4) 0.049(2) Uani 1 1 d . . .
C84 C 0.6748(10) 0.3876(5) 0.6037(8) 0.106(6) Uani 1 1 d . . .
H84A H 0.5999 0.3566 0.5793 0.158 Uiso 1 1 calc R . .
H84B H 0.6834 0.3886 0.6481 0.158 Uiso 1 1 calc R . .
H84C H 0.7525 0.3746 0.5881 0.158 Uiso 1 1 calc R . .
C85 C 0.7798(8) 0.5008(5) 0.6309(5) 0.064(3) Uani 1 1 d . . .
H85A H 0.7732 0.5444 0.6271 0.095 Uiso 1 1 calc R . .
H85B H 0.8525 0.4847 0.6124 0.095 Uiso 1 1 calc R . .
H85C H 0.7933 0.5019 0.6754 0.095 Uiso 1 1 calc R . .
C86 C 0.6392(10) 0.4516(8) 0.5282(5) 0.103(5) Uani 1 1 d . . .
H86A H 0.6188 0.4926 0.5215 0.154 Uiso 1 1 calc R . .
H86B H 0.5686 0.4172 0.5052 0.154 Uiso 1 1 calc R . .
H86C H 0.7187 0.4416 0.5128 0.154 Uiso 1 1 calc R . .
C87 C 0.1736(6) 0.4116(3) 0.5917(3) 0.0287(15) Uani 1 1 d . . .
C88 C 0.0850(7) 0.4483(4) 0.5588(3) 0.0389(18) Uani 1 1 d . . .
H88A H 0.0726 0.4879 0.5891 0.058 Uiso 1 1 calc R . .
H88B H 0.0017 0.4214 0.5407 0.058 Uiso 1 1 calc R . .
H88C H 0.1236 0.4594 0.5252 0.058 Uiso 1 1 calc R . .
C89 C 0.1144(8) 0.3894(4) 0.6413(4) 0.044(2) Uani 1 1 d . . .
H89A H 0.0861 0.4262 0.6694 0.065 Uiso 1 1 calc R . .
H89B H 0.1784 0.3716 0.6657 0.065 Uiso 1 1 calc R . .
H89C H 0.0403 0.3562 0.6210 0.065 Uiso 1 1 calc R . .
C90 C 0.1928(7) 0.3503(3) 0.5419(3) 0.0369(18) Uani 1 1 d . . .
H90A H 0.2522 0.3265 0.5617 0.055 Uiso 1 1 calc R . .
H90B H 0.2287 0.3627 0.5082 0.055 Uiso 1 1 calc R . .
H90C H 0.1098 0.3229 0.5244 0.055 Uiso 1 1 calc R . .
C91 C -0.0570(7) 0.4435(3) 0.7840(3) 0.0332(17) Uani 1 1 d . . .
H91A H -0.0918 0.4138 0.7412 0.040 Uiso 1 1 calc R . .
C92 C -0.1672(8) 0.4734(4) 0.8118(5) 0.052(2) Uani 1 1 d . . .
H92A H -0.1989 0.5028 0.7883 0.078 Uiso 1 1 calc R . .
H92B H -0.1365 0.4974 0.8559 0.078 Uiso 1 1 calc R . .
H92C H -0.2371 0.4392 0.8088 0.078 Uiso 1 1 calc R . .
C93 C 0.0057(9) 0.4060(4) 0.8243(4) 0.049(2) Uani 1 1 d . . .
H93A H 0.0841 0.3929 0.8096 0.074 Uiso 1 1 calc R . .
H93B H -0.0537 0.3676 0.8217 0.074 Uiso 1 1 calc R . .
H93C H 0.0276 0.4329 0.8679 0.074 Uiso 1 1 calc R . .
C94 C 0.4278(8) 0.4707(4) 0.8305(4) 0.051(2) Uani 1 1 d . . .
H94A H 0.3985 0.4507 0.8624 0.062 Uiso 1 1 calc R . .
C95 C 0.4545(11) 0.4172(5) 0.7822(6) 0.078(3) Uani 1 1 d . . .
H95A H 0.3817 0.3825 0.7702 0.118 Uiso 1 1 calc R . .
H95B H 0.5322 0.4013 0.7983 0.118 Uiso 1 1 calc R . .
H95C H 0.4679 0.4316 0.7454 0.118 Uiso 1 1 calc R . .
C96 C 0.5371(8) 0.5221(4) 0.8671(4) 0.0420(19) Uani 1 1 d . . .
H96A H 0.5105 0.5489 0.9043 0.063 Uiso 1 1 calc R . .
H96B H 0.5612 0.5491 0.8406 0.063 Uiso 1 1 calc R . .
H96C H 0.6111 0.5019 0.8802 0.063 Uiso 1 1 calc R . .
C1S C -0.1161(17) 0.2299(8) 0.7154(8) 0.124(6) Uiso 1 1 d . . .
C2S C 0.0204(15) 0.2243(7) 0.6955(7) 0.103(4) Uiso 1 1 d . . .
C3S C 0.1169(15) 0.2264(7) 0.7499(7) 0.098(4) Uiso 1 1 d . . .
C4S C 0.2493(19) 0.2241(9) 0.7402(9) 0.134(6) Uiso 1 1 d . . .
C5S C 0.363(2) 0.2260(11) 0.8011(11) 0.167(8) Uiso 1 1 d . . .
C6S C 0.510(3) 0.2383(12) 0.7853(12) 0.192(10) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O4 1.910(4) . ?
Zr1 O3 1.932(4) . ?
Zr1 O2 2.042(4) . ?
Zr1 O1 2.062(4) . ?
Zr1 N4 2.419(5) . ?
Zr1 N1 2.437(5) . ?
O1 C1 1.329(7) . ?
O2 C21 1.336(8) . ?
O4 C44 1.397(8) . ?
O3 C41 1.399(8) . ?
N1 N2 1.348(7) . ?
N1 C7 1.351(8) . ?
N2 N3 1.317(7) . ?
N2 C2 1.436(8) . ?
N3 C12 1.350(8) . ?
N4 N5 1.349(7) . ?
N4 C27 1.369(7) . ?
N5 N6 1.320(7) . ?
N5 C22 1.444(7) . ?
N6 C32 1.363(8) . ?
C1 C6 1.417(9) . ?
C1 C2 1.421(9) . ?
C2 C3 1.382(9) . ?
C3 C4 1.379(9) . ?
C3 H3B 0.9500 . ?
C4 C5 1.393(9) . ?
C4 C13 1.545(9) . ?
C5 C6 1.400(9) . ?
C5 H5A 0.9500 . ?
C6 C17 1.526(9) . ?
C7 C8 1.396(9) . ?
C7 C12 1.408(9) . ?
C8 C9 1.359(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.425(10) . ?
C9 H9A 0.9500 . ?
C10 C11 1.364(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.417(9) . ?
C11 H11A 0.9500 . ?
C13 C16 1.511(10) . ?
C13 C14 1.520(10) . ?
C13 C15 1.540(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.523(9) . ?
C17 C20 1.537(10) . ?
C17 C19 1.553(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.407(9) . ?
C21 C26 1.420(8) . ?
C22 C23 1.400(9) . ?
C23 C24 1.369(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.413(9) . ?
C24 C33 1.528(9) . ?
C25 C26 1.377(9) . ?
C25 H25A 0.9500 . ?
C26 C37 1.534(8) . ?
C27 C32 1.391(9) . ?
C27 C28 1.412(8) . ?
C28 C29 1.375(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.415(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.356(9) . ?
C30 H30A 0.9500 . ?
C31 C32 1.412(8) . ?
C31 H31A 0.9500 . ?
C33 C34 1.516(9) . ?
C33 C36 1.536(9) . ?
C33 C35 1.546(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.535(9) . ?
C37 C39 1.535(9) . ?
C37 C40 1.537(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.506(10) . ?
C41 C42 1.524(10) . ?
C41 H41A 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.498(11) . ?
C44 C45 1.517(10) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Zr2 O8 1.917(5) . ?
Zr2 O7 1.926(5) . ?
Zr2 O5 2.041(4) . ?
Zr2 O6 2.055(4) . ?
Zr2 N10 2.392(6) . ?
Zr2 N7 2.408(5) . ?
O5 C51 1.337(8) . ?
O6 C71 1.335(8) . ?
O7 C91 1.393(8) . ?
O8 C94 1.402(9) . ?
N7 N8 1.346(7) . ?
N7 C57 1.361(8) . ?
N8 N9 1.326(7) . ?
N8 C52 1.438(8) . ?
N9 C62 1.352(8) . ?
N10 N11 1.358(7) . ?
N10 C77 1.379(8) . ?
N11 N12 1.339(7) . ?
N11 C72 1.436(8) . ?
N12 C82 1.340(8) . ?
C51 C52 1.405(9) . ?
C51 C56 1.407(8) . ?
C52 C53 1.398(9) . ?
C53 C54 1.377(8) . ?
C53 H53A 0.9500 . ?
C54 C55 1.393(9) . ?
C54 C63 1.549(9) . ?
C55 C56 1.384(9) . ?
C55 H55A 0.9500 . ?
C56 C67 1.547(9) . ?
C57 C62 1.414(9) . ?
C57 C58 1.424(9) . ?
C58 C59 1.373(9) . ?
C58 H58A 0.9500 . ?
C59 C60 1.409(10) . ?
C59 H59A 0.9500 . ?
C60 C61 1.366(10) . ?
C60 H60A 0.9500 . ?
C61 C62 1.404(9) . ?
C61 H61A 0.9500 . ?
C63 C64 1.519(9) . ?
C63 C66 1.533(9) . ?
C63 C65 1.539(9) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.513(9) . ?
C67 C70 1.529(10) . ?
C67 C69 1.549(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.409(9) . ?
C71 C76 1.418(8) . ?
C72 C73 1.389(10) . ?
C73 C74 1.392(9) . ?
C73 H73A 0.9500 . ?
C74 C75 1.406(10) . ?
C74 C83 1.517(10) . ?
C75 C76 1.376(9) . ?
C75 H75A 0.9500 . ?
C76 C87 1.553(9) . ?
C77 C82 1.395(9) . ?
C77 C78 1.407(9) . ?
C78 C79 1.373(9) . ?
C78 H78A 0.9500 . ?
C79 C80 1.411(10) . ?
C79 H79A 0.9500 . ?
C80 C81 1.375(9) . ?
C80 H80A 0.9500 . ?
C81 C82 1.423(8) . ?
C81 H81A 0.9500 . ?
C83 C86 1.492(14) . ?
C83 C85 1.518(11) . ?
C83 C84 1.573(14) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C89 1.517(11) . ?
C87 C88 1.520(10) . ?
C87 C90 1.548(9) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C93 1.493(11) . ?
C91 C92 1.525(11) . ?
C91 H91A 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.449(13) . ?
C94 C96 1.502(11) . ?
C94 H94A 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C1S C2S 1.58(2) . ?
C2S C3S 1.459(19) . ?
C3S C4S 1.46(2) . ?
C4S C5S 1.67(3) . ?
C5S C6S 1.67(3) . ?

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
O4 Zr1 O3 102.82(19) . . ?
O4 Zr1 O2 99.71(18) . . ?
O3 Zr1 O2 98.57(18) . . ?
O4 Zr1 O1 96.73(18) . . ?
O3 Zr1 O1 99.39(18) . . ?
O2 Zr1 O1 152.24(18) . . ?
O4 Zr1 N4 169.96(18) . . ?
O3 Zr1 N4 85.87(18) . . ?
O2 Zr1 N4 73.73(17) . . ?
O1 Zr1 N4 86.64(17) . . ?
O4 Zr1 N1 86.18(18) . . ?
O3 Zr1 N1 169.59(17) . . ?
O2 Zr1 N1 84.84(17) . . ?
O1 Zr1 N1 74.07(17) . . ?
N4 Zr1 N1 85.67(17) . . ?
C1 O1 Zr1 125.9(4) . . ?
C21 O2 Zr1 132.8(4) . . ?
C44 O4 Zr1 176.8(4) . . ?
C41 O3 Zr1 160.6(4) . . ?
N2 N1 C7 104.6(5) . . ?
N2 N1 Zr1 120.6(4) . . ?
C7 N1 Zr1 134.6(4) . . ?
N3 N2 N1 115.2(5) . . ?
N3 N2 C2 119.3(5) . . ?
N1 N2 C2 125.5(5) . . ?
N2 N3 C12 103.9(5) . . ?
N5 N4 C27 103.5(5) . . ?
N5 N4 Zr1 122.9(3) . . ?
C27 N4 Zr1 130.8(4) . . ?
N6 N5 N4 115.8(5) . . ?
N6 N5 C22 119.3(5) . . ?
N4 N5 C22 124.9(5) . . ?
N5 N6 C32 103.5(5) . . ?
O1 C1 C6 121.7(5) . . ?
O1 C1 C2 121.6(6) . . ?
C6 C1 C2 116.8(6) . . ?
C3 C2 C1 123.4(6) . . ?
C3 C2 N2 116.6(6) . . ?
C1 C2 N2 120.0(6) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3B 120.0 . . ?
C2 C3 H3B 120.0 . . ?
C3 C4 C5 117.4(6) . . ?
C3 C4 C13 122.3(6) . . ?
C5 C4 C13 120.3(6) . . ?
C4 C5 C6 124.6(6) . . ?
C4 C5 H5A 117.7 . . ?
C6 C5 H5A 117.7 . . ?
C5 C6 C1 117.7(6) . . ?
C5 C6 C17 121.5(6) . . ?
C1 C6 C17 120.8(6) . . ?
N1 C7 C8 132.4(6) . . ?
N1 C7 C12 106.9(5) . . ?
C8 C7 C12 120.7(6) . . ?
C9 C8 C7 118.1(6) . . ?
C9 C8 H8A 121.0 . . ?
C7 C8 H8A 121.0 . . ?
C8 C9 C10 121.3(7) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C11 C10 C9 122.1(6) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C10 C11 C12 116.6(6) . . ?
C10 C11 H11A 121.7 . . ?
C12 C11 H11A 121.7 . . ?
N3 C12 C7 109.4(5) . . ?
N3 C12 C11 129.3(6) . . ?
C7 C12 C11 121.1(6) . . ?
C16 C13 C14 108.2(6) . . ?
C16 C13 C15 108.3(6) . . ?
C14 C13 C15 109.8(7) . . ?
C16 C13 C4 111.7(6) . . ?
C14 C13 C4 110.1(6) . . ?
C15 C13 C4 108.6(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C6 112.3(6) . . ?
C18 C17 C20 106.9(6) . . ?
C6 C17 C20 109.9(6) . . ?
C18 C17 C19 107.2(6) . . ?
C6 C17 C19 110.5(6) . . ?
C20 C17 C19 110.0(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 C22 121.3(5) . . ?
O2 C21 C26 121.6(5) . . ?
C22 C21 C26 117.2(6) . . ?
C23 C22 C21 121.9(5) . . ?
C23 C22 N5 116.1(5) . . ?
C21 C22 N5 121.9(5) . . ?
C24 C23 C22 121.3(6) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C25 116.6(6) . . ?
C23 C24 C33 123.3(6) . . ?
C25 C24 C33 120.1(5) . . ?
C26 C25 C24 124.0(6) . . ?
C26 C25 H25A 118.0 . . ?
C24 C25 H25A 118.0 . . ?
C25 C26 C21 119.0(5) . . ?
C25 C26 C37 121.2(5) . . ?
C21 C26 C37 119.8(6) . . ?
N4 C27 C32 107.7(5) . . ?
N4 C27 C28 130.6(6) . . ?
C32 C27 C28 121.7(6) . . ?
C29 C28 C27 115.2(6) . . ?
C29 C28 H28A 122.4 . . ?
C27 C28 H28A 122.4 . . ?
C28 C29 C30 122.8(6) . . ?
C28 C29 H29A 118.6 . . ?
C30 C29 H29A 118.6 . . ?
C31 C30 C29 122.1(6) . . ?
C31 C30 H30A 118.9 . . ?
C29 C30 H30A 118.9 . . ?
C30 C31 C32 116.1(6) . . ?
C30 C31 H31A 122.0 . . ?
C32 C31 H31A 122.0 . . ?
N6 C32 C27 109.5(5) . . ?
N6 C32 C31 128.5(6) . . ?
C27 C32 C31 122.0(6) . . ?
C34 C33 C24 112.4(5) . . ?
C34 C33 C36 108.3(6) . . ?
C24 C33 C36 109.2(5) . . ?
C34 C33 C35 108.6(6) . . ?
C24 C33 C35 109.9(5) . . ?
C36 C33 C35 108.4(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 C37 C38 112.0(5) . . ?
C26 C37 C39 110.5(5) . . ?
C38 C37 C39 106.8(5) . . ?
C26 C37 C40 111.3(5) . . ?
C38 C37 C40 107.1(5) . . ?
C39 C37 C40 108.8(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C43 110.0(6) . . ?
O3 C41 C42 108.3(6) . . ?
C43 C41 C42 112.0(6) . . ?
O3 C41 H41A 108.8 . . ?
C43 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O4 C44 C46 110.2(6) . . ?
O4 C44 C45 109.8(6) . . ?
C46 C44 C45 111.8(7) . . ?
O4 C44 H44A 108.3 . . ?
C46 C44 H44A 108.3 . . ?
C45 C44 H44A 108.3 . . ?
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 Zr2 O7 103.3(2) . . ?
O8 Zr2 O5 97.36(18) . . ?
O7 Zr2 O5 98.92(19) . . ?
O8 Zr2 O6 96.95(19) . . ?
O7 Zr2 O6 100.64(19) . . ?
O5 Zr2 O6 152.36(18) . . ?
O8 Zr2 N10 86.3(2) . . ?
O7 Zr2 N10 169.62(19) . . ?
O5 Zr2 N10 83.63(18) . . ?
O6 Zr2 N10 73.84(17) . . ?
O8 Zr2 N7 169.19(19) . . ?
O7 Zr2 N7 84.14(19) . . ?
O5 Zr2 N7 73.47(17) . . ?
O6 Zr2 N7 89.29(17) . . ?
N10 Zr2 N7 86.97(18) . . ?
C51 O5 Zr2 134.3(4) . . ?
C71 O6 Zr2 124.9(4) . . ?
C91 O7 Zr2 164.1(5) . . ?
C94 O8 Zr2 172.1(5) . . ?
N8 N7 C57 103.1(5) . . ?
N8 N7 Zr2 123.2(4) . . ?
C57 N7 Zr2 130.9(4) . . ?
N9 N8 N7 116.2(5) . . ?
N9 N8 C52 118.8(5) . . ?
N7 N8 C52 125.0(5) . . ?
N8 N9 C62 104.0(5) . . ?
N11 N10 C77 102.5(5) . . ?
N11 N10 Zr2 121.5(4) . . ?
C77 N10 Zr2 135.4(4) . . ?
N12 N11 N10 116.2(5) . . ?
N12 N11 C72 119.1(5) . . ?
N10 N11 C72 124.6(5) . . ?
N11 N12 C82 102.7(5) . . ?
O5 C51 C52 120.8(5) . . ?
O5 C51 C56 120.8(6) . . ?
C52 C51 C56 118.4(6) . . ?
C53 C52 C51 121.8(6) . . ?
C53 C52 N8 116.2(5) . . ?
C51 C52 N8 122.0(6) . . ?
C54 C53 C52 119.6(6) . . ?
C54 C53 H53A 120.2 . . ?
C52 C53 H53A 120.2 . . ?
C53 C54 C55 118.4(6) . . ?
C53 C54 C63 121.9(6) . . ?
C55 C54 C63 119.7(5) . . ?
C56 C55 C54 123.5(6) . . ?
C56 C55 H55A 118.3 . . ?
C54 C55 H55A 118.3 . . ?
C55 C56 C51 118.2(6) . . ?
C55 C56 C67 121.3(6) . . ?
C51 C56 C67 120.4(6) . . ?
N7 C57 C62 108.2(5) . . ?
N7 C57 C58 130.9(6) . . ?
C62 C57 C58 120.9(6) . . ?
C59 C58 C57 115.6(6) . . ?
C59 C58 H58A 122.2 . . ?
C57 C58 H58A 122.2 . . ?
C58 C59 C60 123.1(6) . . ?
C58 C59 H59A 118.4 . . ?
C60 C59 H59A 118.4 . . ?
C61 C60 C59 122.0(6) . . ?
C61 C60 H60A 119.0 . . ?
C59 C60 H60A 119.0 . . ?
C60 C61 C62 116.6(7) . . ?
C60 C61 H61A 121.7 . . ?
C62 C61 H61A 121.7 . . ?
N9 C62 C61 129.7(6) . . ?
N9 C62 C57 108.5(5) . . ?
C61 C62 C57 121.8(6) . . ?
C64 C63 C66 108.8(6) . . ?
C64 C63 C65 108.3(5) . . ?
C66 C63 C65 110.1(6) . . ?
C64 C63 C54 112.3(5) . . ?
C66 C63 C54 109.2(5) . . ?
C65 C63 C54 108.1(5) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C70 108.4(6) . . ?
C68 C67 C56 111.4(6) . . ?
C70 C67 C56 109.8(6) . . ?
C68 C67 C69 107.0(6) . . ?
C70 C67 C69 109.7(6) . . ?
C56 C67 C69 110.6(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O6 C71 C72 120.9(6) . . ?
O6 C71 C76 122.2(6) . . ?
C72 C71 C76 116.9(6) . . ?
C73 C72 C71 123.2(6) . . ?
C73 C72 N11 116.0(6) . . ?
C71 C72 N11 120.7(6) . . ?
C72 C73 C74 120.0(6) . . ?
C72 C73 H73A 120.0 . . ?
C74 C73 H73A 120.0 . . ?
C73 C74 C75 116.4(6) . . ?
C73 C74 C83 122.4(6) . . ?
C75 C74 C83 121.2(6) . . ?
C76 C75 C74 124.9(6) . . ?
C76 C75 H75A 117.6 . . ?
C74 C75 H75A 117.6 . . ?
C75 C76 C71 118.5(6) . . ?
C75 C76 C87 122.3(6) . . ?
C71 C76 C87 119.1(6) . . ?
N10 C77 C82 107.5(5) . . ?
N10 C77 C78 130.4(6) . . ?
C82 C77 C78 122.2(6) . . ?
C79 C78 C77 116.2(6) . . ?
C79 C78 H78A 121.9 . . ?
C77 C78 H78A 121.9 . . ?
C78 C79 C80 122.2(6) . . ?
C78 C79 H79A 118.9 . . ?
C80 C79 H79A 118.9 . . ?
C81 C80 C79 122.4(6) . . ?
C81 C80 H80A 118.8 . . ?
C79 C80 H80A 118.8 . . ?
C80 C81 C82 115.9(6) . . ?
C80 C81 H81A 122.0 . . ?
C82 C81 H81A 122.0 . . ?
N12 C82 C77 111.0(5) . . ?
N12 C82 C81 127.9(6) . . ?
C77 C82 C81 121.1(6) . . ?
C86 C83 C74 110.6(8) . . ?
C86 C83 C85 109.8(9) . . ?
C74 C83 C85 113.3(6) . . ?
C86 C83 C84 107.2(9) . . ?
C74 C83 C84 109.1(8) . . ?
C85 C83 C84 106.7(8) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C89 C87 C88 111.6(6) . . ?
C89 C87 C90 107.0(6) . . ?
C88 C87 C90 107.8(6) . . ?
C89 C87 C76 111.3(6) . . ?
C88 C87 C76 109.3(6) . . ?
C90 C87 C76 109.6(6) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O7 C91 C93 109.3(6) . . ?
O7 C91 C92 110.0(6) . . ?
C93 C91 C92 110.6(7) . . ?
O7 C91 H91A 108.9 . . ?
C93 C91 H91A 108.9 . . ?
C92 C91 H91A 108.9 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O8 C94 C95 112.2(7) . . ?
O8 C94 C96 110.7(7) . . ?
C95 C94 C96 118.4(9) . . ?
O8 C94 H94A 104.7 . . ?
C95 C94 H94A 104.7 . . ?
C96 C94 H94A 104.7 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C3S C2S C1S 110.0(13) . . ?
C4S C3S C2S 117.1(14) . . ?
C3S C4S C5S 118.7(16) . . ?
C6S C5S C4S 111.7(18) . . ?

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
O4 Zr1 O1 C1 -23.6(5) . . . . ?
O3 Zr1 O1 C1 -127.8(5) . . . . ?
O2 Zr1 O1 C1 102.5(5) . . . . ?
N4 Zr1 O1 C1 146.9(5) . . . . ?
N1 Zr1 O1 C1 60.5(5) . . . . ?
O4 Zr1 O2 C21 -134.4(5) . . . . ?
O3 Zr1 O2 C21 -29.7(5) . . . . ?
O1 Zr1 O2 C21 100.1(6) . . . . ?
N4 Zr1 O2 C21 53.4(5) . . . . ?
N1 Zr1 O2 C21 140.4(5) . . . . ?
O3 Zr1 O4 C44 -116(8) . . . . ?
O2 Zr1 O4 C44 -15(8) . . . . ?
O1 Zr1 O4 C44 143(8) . . . . ?
N4 Zr1 O4 C44 34(9) . . . . ?
N1 Zr1 O4 C44 69(8) . . . . ?
O4 Zr1 O3 C41 13.5(13) . . . . ?
O2 Zr1 O3 C41 -88.6(13) . . . . ?
O1 Zr1 O3 C41 112.7(13) . . . . ?
N4 Zr1 O3 C41 -161.4(13) . . . . ?
N1 Zr1 O3 C41 162.9(12) . . . . ?
O4 Zr1 N1 N2 62.9(4) . . . . ?
O3 Zr1 N1 N2 -87.4(11) . . . . ?
O2 Zr1 N1 N2 163.0(4) . . . . ?
O1 Zr1 N1 N2 -35.3(4) . . . . ?
N4 Zr1 N1 N2 -123.0(4) . . . . ?
O4 Zr1 N1 C7 -111.8(6) . . . . ?
O3 Zr1 N1 C7 98.0(11) . . . . ?
O2 Zr1 N1 C7 -11.6(5) . . . . ?
O1 Zr1 N1 C7 150.1(6) . . . . ?
N4 Zr1 N1 C7 62.4(5) . . . . ?
C7 N1 N2 N3 0.9(7) . . . . ?
Zr1 N1 N2 N3 -175.1(4) . . . . ?
C7 N1 N2 C2 -179.7(5) . . . . ?
Zr1 N1 N2 C2 4.3(7) . . . . ?
N1 N2 N3 C12 0.1(7) . . . . ?
C2 N2 N3 C12 -179.4(5) . . . . ?
O4 Zr1 N4 N5 -86.5(11) . . . . ?
O3 Zr1 N4 N5 63.8(4) . . . . ?
O2 Zr1 N4 N5 -36.3(4) . . . . ?
O1 Zr1 N4 N5 163.5(4) . . . . ?
N1 Zr1 N4 N5 -122.2(4) . . . . ?
O4 Zr1 N4 C27 115.3(10) . . . . ?
O3 Zr1 N4 C27 -94.4(5) . . . . ?
O2 Zr1 N4 C27 165.4(5) . . . . ?
O1 Zr1 N4 C27 5.3(5) . . . . ?
N1 Zr1 N4 C27 79.5(5) . . . . ?
C27 N4 N5 N6 1.9(7) . . . . ?
Zr1 N4 N5 N6 -161.3(4) . . . . ?
C27 N4 N5 C22 -179.1(5) . . . . ?
Zr1 N4 N5 C22 17.7(7) . . . . ?
N4 N5 N6 C32 -1.2(7) . . . . ?
C22 N5 N6 C32 179.7(5) . . . . ?
Zr1 O1 C1 C6 126.5(5) . . . . ?
Zr1 O1 C1 C2 -53.0(7) . . . . ?
O1 C1 C2 C3 174.9(6) . . . . ?
C6 C1 C2 C3 -4.6(9) . . . . ?
O1 C1 C2 N2 -6.5(9) . . . . ?
C6 C1 C2 N2 173.9(5) . . . . ?
N3 N2 C2 C3 24.7(8) . . . . ?
N1 N2 C2 C3 -154.7(6) . . . . ?
N3 N2 C2 C1 -154.0(6) . . . . ?
N1 N2 C2 C1 26.6(9) . . . . ?
C1 C2 C3 C4 1.3(10) . . . . ?
N2 C2 C3 C4 -177.3(6) . . . . ?
C2 C3 C4 C5 2.2(9) . . . . ?
C2 C3 C4 C13 -177.7(6) . . . . ?
C3 C4 C5 C6 -2.4(10) . . . . ?
C13 C4 C5 C6 177.5(6) . . . . ?
C4 C5 C6 C1 -0.9(10) . . . . ?
C4 C5 C6 C17 -178.2(6) . . . . ?
O1 C1 C6 C5 -175.3(6) . . . . ?
C2 C1 C6 C5 4.2(9) . . . . ?
O1 C1 C6 C17 2.0(9) . . . . ?
C2 C1 C6 C17 -178.4(6) . . . . ?
N2 N1 C7 C8 179.5(6) . . . . ?
Zr1 N1 C7 C8 -5.3(10) . . . . ?
N2 N1 C7 C12 -1.5(6) . . . . ?
Zr1 N1 C7 C12 173.7(4) . . . . ?
N1 C7 C8 C9 -177.8(6) . . . . ?
C12 C7 C8 C9 3.3(9) . . . . ?
C7 C8 C9 C10 -2.3(9) . . . . ?
C8 C9 C10 C11 0.7(10) . . . . ?
C9 C10 C11 C12 -0.1(10) . . . . ?
N2 N3 C12 C7 -1.0(7) . . . . ?
N2 N3 C12 C11 -177.2(6) . . . . ?
N1 C7 C12 N3 1.6(7) . . . . ?
C8 C7 C12 N3 -179.2(5) . . . . ?
N1 C7 C12 C11 178.1(5) . . . . ?
C8 C7 C12 C11 -2.7(9) . . . . ?
C10 C11 C12 N3 176.8(6) . . . . ?
C10 C11 C12 C7 1.1(9) . . . . ?
C3 C4 C13 C16 7.9(9) . . . . ?
C5 C4 C13 C16 -172.0(6) . . . . ?
C3 C4 C13 C14 128.2(7) . . . . ?
C5 C4 C13 C14 -51.7(9) . . . . ?
C3 C4 C13 C15 -111.5(8) . . . . ?
C5 C4 C13 C15 68.6(8) . . . . ?
C5 C6 C17 C18 -6.2(9) . . . . ?
C1 C6 C17 C18 176.6(6) . . . . ?
C5 C6 C17 C20 -125.0(7) . . . . ?
C1 C6 C17 C20 57.7(8) . . . . ?
C5 C6 C17 C19 113.4(7) . . . . ?
C1 C6 C17 C19 -63.8(8) . . . . ?
Zr1 O2 C21 C22 -46.2(8) . . . . ?
Zr1 O2 C21 C26 133.7(5) . . . . ?
O2 C21 C22 C23 -179.6(6) . . . . ?
C26 C21 C22 C23 0.6(9) . . . . ?
O2 C21 C22 N5 -1.9(9) . . . . ?
C26 C21 C22 N5 178.3(5) . . . . ?
N6 N5 C22 C23 6.7(8) . . . . ?
N4 N5 C22 C23 -172.3(5) . . . . ?
N6 N5 C22 C21 -171.1(6) . . . . ?
N4 N5 C22 C21 9.9(9) . . . . ?
C21 C22 C23 C24 -0.5(9) . . . . ?
N5 C22 C23 C24 -178.3(5) . . . . ?
C22 C23 C24 C25 -0.1(9) . . . . ?
C22 C23 C24 C33 177.6(6) . . . . ?
C23 C24 C25 C26 0.7(9) . . . . ?
C33 C24 C25 C26 -177.1(6) . . . . ?
C24 C25 C26 C21 -0.6(9) . . . . ?
C24 C25 C26 C37 -179.6(6) . . . . ?
O2 C21 C26 C25 -179.9(6) . . . . ?
C22 C21 C26 C25 -0.1(9) . . . . ?
O2 C21 C26 C37 -0.9(9) . . . . ?
C22 C21 C26 C37 179.0(5) . . . . ?
N5 N4 C27 C32 -1.8(6) . . . . ?
Zr1 N4 C27 C32 159.6(4) . . . . ?
N5 N4 C27 C28 179.6(6) . . . . ?
Zr1 N4 C27 C28 -19.0(9) . . . . ?
N4 C27 C28 C29 179.0(6) . . . . ?
C32 C27 C28 C29 0.6(9) . . . . ?
C27 C28 C29 C30 -1.9(10) . . . . ?
C28 C29 C30 C31 1.6(11) . . . . ?
C29 C30 C31 C32 0.1(10) . . . . ?
N5 N6 C32 C27 0.0(7) . . . . ?
N5 N6 C32 C31 178.8(6) . . . . ?
N4 C27 C32 N6 1.2(7) . . . . ?
C28 C27 C32 N6 179.9(6) . . . . ?
N4 C27 C32 C31 -177.7(6) . . . . ?
C28 C27 C32 C31 1.0(10) . . . . ?
C30 C31 C32 N6 180.0(6) . . . . ?
C30 C31 C32 C27 -1.4(10) . . . . ?
C23 C24 C33 C34 8.2(9) . . . . ?
C25 C24 C33 C34 -174.1(6) . . . . ?
C23 C24 C33 C36 -112.1(7) . . . . ?
C25 C24 C33 C36 65.6(7) . . . . ?
C23 C24 C33 C35 129.2(6) . . . . ?
C25 C24 C33 C35 -53.1(8) . . . . ?
C25 C26 C37 C38 -0.8(8) . . . . ?
C21 C26 C37 C38 -179.8(6) . . . . ?
C25 C26 C37 C39 -119.8(6) . . . . ?
C21 C26 C37 C39 61.2(7) . . . . ?
C25 C26 C37 C40 119.1(7) . . . . ?
C21 C26 C37 C40 -59.9(7) . . . . ?
Zr1 O3 C41 C43 116.5(13) . . . . ?
Zr1 O3 C41 C42 -6.1(16) . . . . ?
Zr1 O4 C44 C46 -40(8) . . . . ?
Zr1 O4 C44 C45 -164(8) . . . . ?
O8 Zr2 O5 C51 -134.0(5) . . . . ?
O7 Zr2 O5 C51 -29.2(6) . . . . ?
O6 Zr2 O5 C51 105.4(6) . . . . ?
N10 Zr2 O5 C51 140.6(6) . . . . ?
N7 Zr2 O5 C51 51.9(5) . . . . ?
O8 Zr2 O6 C71 -21.8(5) . . . . ?
O7 Zr2 O6 C71 -126.8(5) . . . . ?
O5 Zr2 O6 C71 98.9(6) . . . . ?
N10 Zr2 O6 C71 62.2(5) . . . . ?
N7 Zr2 O6 C71 149.3(5) . . . . ?
O8 Zr2 O7 C91 18.9(16) . . . . ?
O5 Zr2 O7 C91 -80.9(16) . . . . ?
O6 Zr2 O7 C91 118.7(16) . . . . ?
N10 Zr2 O7 C91 175.6(14) . . . . ?
N7 Zr2 O7 C91 -153.1(16) . . . . ?
O7 Zr2 O8 C94 -148(4) . . . . ?
O5 Zr2 O8 C94 -47(4) . . . . ?
O6 Zr2 O8 C94 110(4) . . . . ?
N10 Zr2 O8 C94 36(4) . . . . ?
N7 Zr2 O8 C94 -15(5) . . . . ?
O8 Zr2 N7 N8 -69.5(12) . . . . ?
O7 Zr2 N7 N8 64.3(5) . . . . ?
O5 Zr2 N7 N8 -36.9(4) . . . . ?
O6 Zr2 N7 N8 165.0(4) . . . . ?
N10 Zr2 N7 N8 -121.1(5) . . . . ?
O8 Zr2 N7 C57 132.5(10) . . . . ?
O7 Zr2 N7 C57 -93.8(5) . . . . ?
O5 Zr2 N7 C57 165.1(6) . . . . ?
O6 Zr2 N7 C57 7.0(5) . . . . ?
N10 Zr2 N7 C57 80.9(5) . . . . ?
C57 N7 N8 N9 1.6(7) . . . . ?
Zr2 N7 N8 N9 -161.5(4) . . . . ?
C57 N7 N8 C52 -176.1(5) . . . . ?
Zr2 N7 N8 C52 20.8(7) . . . . ?
N7 N8 N9 C62 -1.2(7) . . . . ?
C52 N8 N9 C62 176.6(5) . . . . ?
O8 Zr2 N10 N11 60.9(4) . . . . ?
O7 Zr2 N10 N11 -96.4(11) . . . . ?
O5 Zr2 N10 N11 158.7(5) . . . . ?
O6 Zr2 N10 N11 -37.4(4) . . . . ?
N7 Zr2 N10 N11 -127.6(5) . . . . ?
O8 Zr2 N10 C77 -108.4(6) . . . . ?
O7 Zr2 N10 C77 94.3(11) . . . . ?
O5 Zr2 N10 C77 -10.5(6) . . . . ?
O6 Zr2 N10 C77 153.3(6) . . . . ?
N7 Zr2 N10 C77 63.2(6) . . . . ?
C77 N10 N11 N12 2.3(7) . . . . ?
Zr2 N10 N11 N12 -170.0(4) . . . . ?
C77 N10 N11 C72 -179.4(5) . . . . ?
Zr2 N10 N11 C72 8.3(8) . . . . ?
N10 N11 N12 C82 -1.3(7) . . . . ?
C72 N11 N12 C82 -179.6(5) . . . . ?
Zr2 O5 C51 C52 -44.1(8) . . . . ?
Zr2 O5 C51 C56 137.5(5) . . . . ?
O5 C51 C52 C53 178.3(5) . . . . ?
C56 C51 C52 C53 -3.2(9) . . . . ?
O5 C51 C52 N8 -1.5(9) . . . . ?
C56 C51 C52 N8 176.9(5) . . . . ?
N9 N8 C52 C53 9.3(8) . . . . ?
N7 N8 C52 C53 -173.1(5) . . . . ?
N9 N8 C52 C51 -170.8(6) . . . . ?
N7 N8 C52 C51 6.8(9) . . . . ?
C51 C52 C53 C54 2.0(9) . . . . ?
N8 C52 C53 C54 -178.1(5) . . . . ?
C52 C53 C54 C55 -0.7(9) . . . . ?
C52 C53 C54 C63 178.9(6) . . . . ?
C53 C54 C55 C56 0.6(10) . . . . ?
C63 C54 C55 C56 -179.0(6) . . . . ?
C54 C55 C56 C51 -1.8(10) . . . . ?
C54 C55 C56 C67 179.6(6) . . . . ?
O5 C51 C56 C55 -178.5(6) . . . . ?
C52 C51 C56 C55 3.0(9) . . . . ?
O5 C51 C56 C67 0.0(9) . . . . ?
C52 C51 C56 C67 -178.4(6) . . . . ?
N8 N7 C57 C62 -1.3(6) . . . . ?
Zr2 N7 C57 C62 160.0(4) . . . . ?
N8 N7 C57 C58 177.9(6) . . . . ?
Zr2 N7 C57 C58 -20.8(10) . . . . ?
N7 C57 C58 C59 -177.4(6) . . . . ?
C62 C57 C58 C59 1.8(9) . . . . ?
C57 C58 C59 C60 -1.4(9) . . . . ?
C58 C59 C60 C61 -0.2(10) . . . . ?
C59 C60 C61 C62 1.4(10) . . . . ?
N8 N9 C62 C61 -177.6(7) . . . . ?
N8 N9 C62 C57 0.3(7) . . . . ?
C60 C61 C62 N9 176.6(7) . . . . ?
C60 C61 C62 C57 -1.0(10) . . . . ?
N7 C57 C62 N9 0.7(7) . . . . ?
C58 C57 C62 N9 -178.6(6) . . . . ?
N7 C57 C62 C61 178.7(6) . . . . ?
C58 C57 C62 C61 -0.6(10) . . . . ?
C53 C54 C63 C64 -3.3(8) . . . . ?
C55 C54 C63 C64 176.3(6) . . . . ?
C53 C54 C63 C66 117.4(7) . . . . ?
C55 C54 C63 C66 -63.0(8) . . . . ?
C53 C54 C63 C65 -122.7(6) . . . . ?
C55 C54 C63 C65 56.8(8) . . . . ?
C55 C56 C67 C68 -5.0(10) . . . . ?
C51 C56 C67 C68 176.4(6) . . . . ?
C55 C56 C67 C70 115.0(7) . . . . ?
C51 C56 C67 C70 -63.5(8) . . . . ?
C55 C56 C67 C69 -123.8(7) . . . . ?
C51 C56 C67 C69 57.6(8) . . . . ?
Zr2 O6 C71 C72 -56.4(8) . . . . ?
Zr2 O6 C71 C76 123.4(6) . . . . ?
O6 C71 C72 C73 179.6(6) . . . . ?
C76 C71 C72 C73 -0.2(10) . . . . ?
O6 C71 C72 N11 -1.9(10) . . . . ?
C76 C71 C72 N11 178.3(6) . . . . ?
N12 N11 C72 C73 18.5(9) . . . . ?
N10 N11 C72 C73 -159.6(6) . . . . ?
N12 N11 C72 C71 -160.1(6) . . . . ?
N10 N11 C72 C71 21.7(9) . . . . ?
C71 C72 C73 C74 0.1(11) . . . . ?
N11 C72 C73 C74 -178.5(6) . . . . ?
C72 C73 C74 C75 -0.4(11) . . . . ?
C72 C73 C74 C83 -179.7(8) . . . . ?
C73 C74 C75 C76 1.0(12) . . . . ?
C83 C74 C75 C76 -179.6(8) . . . . ?
C74 C75 C76 C71 -1.2(11) . . . . ?
C74 C75 C76 C87 178.5(7) . . . . ?
O6 C71 C76 C75 -179.0(6) . . . . ?
C72 C71 C76 C75 0.8(9) . . . . ?
O6 C71 C76 C87 1.2(10) . . . . ?
C72 C71 C76 C87 -179.0(6) . . . . ?
N11 N10 C77 C82 -2.4(6) . . . . ?
Zr2 N10 C77 C82 168.3(4) . . . . ?
N11 N10 C77 C78 177.2(6) . . . . ?
Zr2 N10 C77 C78 -12.1(10) . . . . ?
N10 C77 C78 C79 -178.8(6) . . . . ?
C82 C77 C78 C79 0.8(9) . . . . ?
C77 C78 C79 C80 -1.2(10) . . . . ?
C78 C79 C80 C81 0.7(10) . . . . ?
C79 C80 C81 C82 0.2(10) . . . . ?
N11 N12 C82 C77 -0.4(7) . . . . ?
N11 N12 C82 C81 -178.1(6) . . . . ?
N10 C77 C82 N12 1.8(7) . . . . ?
C78 C77 C82 N12 -177.8(6) . . . . ?
N10 C77 C82 C81 179.7(6) . . . . ?
C78 C77 C82 C81 0.1(9) . . . . ?
C80 C81 C82 N12 176.9(6) . . . . ?
C80 C81 C82 C77 -0.6(9) . . . . ?
C73 C74 C83 C86 -120.1(10) . . . . ?
C75 C74 C83 C86 60.6(12) . . . . ?
C73 C74 C83 C85 3.6(13) . . . . ?
C75 C74 C83 C85 -175.6(8) . . . . ?
C73 C74 C83 C84 122.3(9) . . . . ?
C75 C74 C83 C84 -57.0(11) . . . . ?
C75 C76 C87 C89 121.9(7) . . . . ?
C71 C76 C87 C89 -58.3(8) . . . . ?
C75 C76 C87 C88 -114.3(7) . . . . ?
C71 C76 C87 C88 65.4(8) . . . . ?
C75 C76 C87 C90 3.7(9) . . . . ?
C71 C76 C87 C90 -176.6(6) . . . . ?
Zr2 O7 C91 C93 2.6(19) . . . . ?
Zr2 O7 C91 C92 124.2(15) . . . . ?
Zr2 O8 C94 C95 -139(4) . . . . ?
Zr2 O8 C94 C96 -4(5) . . . . ?
C1S C2S C3S C4S -177.9(14) . . . . ?
C2S C3S C4S C5S -179.7(15) . . . . ?
C3S C4S C5S C6S -168.1(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.883
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.138
_database_code_depnum_ccdc_archive 'CCDC 1023647'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_whee200


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H60 N8 O2 Zr'
_chemical_formula_sum            'C44 H60 N8 O2 Zr'
_chemical_formula_weight         824.22

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                   10.7550(3)
_cell_length_b                   13.5703(5)
_cell_length_c                   15.8579(6)
_cell_angle_alpha                105.254(3)
_cell_angle_beta                 93.273(3)
_cell_angle_gamma                99.663(3)
_cell_volume                     2188.71(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_T_max  0.9598
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24509
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         29.28
_reflns_number_total             10241
_reflns_number_gt                8489
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Xcalibur, Sapphire3, Gemini'
_computing_cell_refinement       'Xcalibur, Sapphire3, Gemini'
_computing_data_reduction        'Xcalibur, Sapphire3, Gemini'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Xcalibur, Sapphire3, Gemini'
_computing_publication_material  'Xcalibur, Sapphire3, Gemini'

_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)+(0.0360P)²+0.8306P] 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         10241
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr 0.217753(17) -0.447774(14) 0.219609(13) 0.01597(6) Uani 1 1 d . . .
O1 O 0.22242(12) -0.60243(10) 0.20337(9) 0.0189(3) Uani 1 1 d . . .
O2 O 0.22118(12) -0.29813(10) 0.29562(9) 0.0200(3) Uani 1 1 d . . .
N1 N 0.38247(15) -0.45405(12) 0.32873(11) 0.0189(4) Uani 1 1 d . . .
N2 N 0.45815(15) -0.52592(12) 0.31250(11) 0.0180(3) Uani 1 1 d . . .
N3 N 0.55727(16) -0.50900(13) 0.37153(12) 0.0231(4) Uani 1 1 d . . .
N4 N 0.08361(15) -0.46210(12) 0.33556(11) 0.0171(3) Uani 1 1 d . . .
N5 N 0.00051(15) -0.39713(12) 0.35747(11) 0.0165(3) Uani 1 1 d . . .
N6 N -0.09811(15) -0.43201(12) 0.39528(11) 0.0178(3) Uani 1 1 d . . .
N7 N 0.04810(15) -0.47180(12) 0.14481(11) 0.0206(4) Uani 1 1 d . . .
N8 N 0.35288(16) -0.41197(14) 0.14080(12) 0.0258(4) Uani 1 1 d . . .
C1 C 0.31633(17) -0.65622(14) 0.19011(13) 0.0167(4) Uani 1 1 d . . .
C2 C 0.43525(18) -0.61901(14) 0.24018(13) 0.0179(4) Uani 1 1 d . . .
C3 C 0.53556(18) -0.67302(15) 0.22663(13) 0.0197(4) Uani 1 1 d . . .
H3B H 0.6147 -0.6450 0.2616 0.024 Uiso 1 1 calc R . .
C4 C 0.52032(18) -0.76628(15) 0.16304(13) 0.0192(4) Uani 1 1 d . . .
C5 C 0.40130(18) -0.80414(15) 0.11396(14) 0.0206(4) Uani 1 1 d . . .
H5A H 0.3899 -0.8687 0.0699 0.025 Uiso 1 1 calc R . .
C6 C 0.29936(18) -0.75386(14) 0.12532(13) 0.0182(4) Uani 1 1 d . . .
C7 C 0.43835(18) -0.38597(14) 0.40625(13) 0.0187(4) Uani 1 1 d . . .
C8 C 0.4031(2) -0.29596(15) 0.45955(14) 0.0234(4) Uani 1 1 d . . .
H8A H 0.3312 -0.2706 0.4426 0.028 Uiso 1 1 calc R . .
C9 C 0.4783(2) -0.24722(16) 0.53701(15) 0.0272(5) Uani 1 1 d . . .
H9A H 0.4566 -0.1871 0.5749 0.033 Uiso 1 1 calc R . .
C10 C 0.5874(2) -0.28272(16) 0.56302(15) 0.0293(5) Uani 1 1 d . . .
H10A H 0.6356 -0.2465 0.6178 0.035 Uiso 1 1 calc R . .
C11 C 0.6245(2) -0.36777(16) 0.51102(15) 0.0289(5) Uani 1 1 d . . .
H11A H 0.6990 -0.3904 0.5273 0.035 Uiso 1 1 calc R . .
C12 C 0.54692(19) -0.42020(15) 0.43210(14) 0.0212(4) Uani 1 1 d . . .
C13 C 0.62797(18) -0.82793(15) 0.14379(14) 0.0215(4) Uani 1 1 d . . .
C14 C 0.5786(2) -0.94261(16) 0.13933(17) 0.0307(5) Uani 1 1 d . . .
H14A H 0.5107 -0.9727 0.0909 0.046 Uiso 1 1 calc R . .
H14B H 0.5456 -0.9469 0.1949 0.046 Uiso 1 1 calc R . .
H14C H 0.6481 -0.9813 0.1294 0.046 Uiso 1 1 calc R . .
C15 C 0.6732(2) -0.82081(19) 0.05548(16) 0.0334(5) Uani 1 1 d . . .
H15A H 0.6013 -0.8464 0.0096 0.050 Uiso 1 1 calc R . .
H15B H 0.7383 -0.8633 0.0409 0.050 Uiso 1 1 calc R . .
H15C H 0.7089 -0.7482 0.0593 0.050 Uiso 1 1 calc R . .
C16 C 0.7399(2) -0.78651(18) 0.21555(16) 0.0325(5) Uani 1 1 d . . .
H16A H 0.7763 -0.7146 0.2177 0.049 Uiso 1 1 calc R . .
H16B H 0.8046 -0.8297 0.2024 0.049 Uiso 1 1 calc R . .
H16C H 0.7105 -0.7887 0.2725 0.049 Uiso 1 1 calc R . .
C17 C 0.17030(19) -0.80207(15) 0.06936(14) 0.0229(4) Uani 1 1 d . . .
C18 C 0.1728(2) -0.90856(17) 0.00581(17) 0.0347(6) Uani 1 1 d . . .
H18A H 0.2356 -0.9004 -0.0355 0.052 Uiso 1 1 calc R . .
H18B H 0.0888 -0.9379 -0.0269 0.052 Uiso 1 1 calc R . .
H18C H 0.1957 -0.9554 0.0392 0.052 Uiso 1 1 calc R . .
C19 C 0.1377(2) -0.73158(18) 0.01341(15) 0.0322(5) Uani 1 1 d . . .
H19A H 0.1294 -0.6641 0.0520 0.048 Uiso 1 1 calc R . .
H19B H 0.0575 -0.7641 -0.0235 0.048 Uiso 1 1 calc R . .
H19C H 0.2054 -0.7214 -0.0240 0.048 Uiso 1 1 calc R . .
C20 C 0.06592(19) -0.81841(16) 0.12888(16) 0.0294(5) Uani 1 1 d . . .
H20A H 0.0623 -0.7518 0.1709 0.044 Uiso 1 1 calc R . .
H20B H 0.0846 -0.8678 0.1609 0.044 Uiso 1 1 calc R . .
H20C H -0.0160 -0.8460 0.0929 0.044 Uiso 1 1 calc R . .
C21 C 0.12531(18) -0.24809(14) 0.31596(13) 0.0169(4) Uani 1 1 d . . .
C22 C 0.01434(18) -0.29498(14) 0.34394(13) 0.0160(4) Uani 1 1 d . . .
C23 C -0.08963(18) -0.24525(15) 0.36092(13) 0.0196(4) Uani 1 1 d . . .
H23A H -0.1631 -0.2794 0.3795 0.023 Uiso 1 1 calc R . .
C24 C -0.08550(18) -0.14708(15) 0.35068(14) 0.0210(4) Uani 1 1 d . . .
C25 C 0.02621(18) -0.09932(15) 0.32473(14) 0.0218(4) Uani 1 1 d . . .
H25A H 0.0299 -0.0314 0.3181 0.026 Uiso 1 1 calc R . .
C26 C 0.13171(18) -0.14502(14) 0.30815(13) 0.0187(4) Uani 1 1 d . . .
C27 C 0.03381(18) -0.54571(14) 0.36300(13) 0.0171(4) Uani 1 1 d . . .
C28 C 0.07802(19) -0.63863(15) 0.36071(13) 0.0205(4) Uani 1 1 d . . .
H28A H 0.1538 -0.6524 0.3360 0.025 Uiso 1 1 calc R . .
C29 C 0.0063(2) -0.70753(15) 0.39576(14) 0.0233(4) Uani 1 1 d . . .
H29A H 0.0339 -0.7705 0.3958 0.028 Uiso 1 1 calc R . .
C30 C -0.1083(2) -0.68896(15) 0.43236(14) 0.0235(4) Uani 1 1 d . . .
H30A H -0.1546 -0.7396 0.4560 0.028 Uiso 1 1 calc R . .
C31 C -0.15338(19) -0.59976(15) 0.43423(14) 0.0213(4) Uani 1 1 d . . .
H31A H -0.2306 -0.5877 0.4576 0.026 Uiso 1 1 calc R . .
C32 C -0.07902(18) -0.52690(14) 0.39955(13) 0.0176(4) Uani 1 1 d . . .
C33 C -0.1989(2) -0.09159(17) 0.36317(17) 0.0298(5) Uani 1 1 d . . .
C34 C -0.1585(3) 0.0188(2) 0.4231(3) 0.0759(12) Uani 1 1 d . . .
H34A H -0.1200 0.0166 0.4800 0.114 Uiso 1 1 calc R . .
H34B H -0.2330 0.0517 0.4320 0.114 Uiso 1 1 calc R . .
H34C H -0.0967 0.0591 0.3960 0.114 Uiso 1 1 calc R . .
C35 C -0.3035(2) -0.1473(2) 0.4039(2) 0.0442(7) Uani 1 1 d . . .
H35A H -0.2693 -0.1530 0.4608 0.066 Uiso 1 1 calc R . .
H35B H -0.3361 -0.2171 0.3647 0.066 Uiso 1 1 calc R . .
H35C H -0.3723 -0.1079 0.4126 0.066 Uiso 1 1 calc R . .
C36 C -0.2531(3) -0.0887(3) 0.2729(2) 0.0788(12) Uani 1 1 d . . .
H36A H -0.2767 -0.1598 0.2342 0.118 Uiso 1 1 calc R . .
H36B H -0.1891 -0.0481 0.2476 0.118 Uiso 1 1 calc R . .
H36C H -0.3283 -0.0564 0.2791 0.118 Uiso 1 1 calc R . .
C37 C 0.2515(2) -0.08726(15) 0.28038(15) 0.0250(5) Uani 1 1 d . . .
C38 C 0.3679(2) -0.07960(17) 0.34380(17) 0.0338(6) Uani 1 1 d . . .
H38A H 0.3817 -0.1497 0.3419 0.051 Uiso 1 1 calc R . .
H38B H 0.3537 -0.0436 0.4037 0.051 Uiso 1 1 calc R . .
H38C H 0.4426 -0.0407 0.3264 0.051 Uiso 1 1 calc R . .
C39 C 0.2390(2) 0.02456(16) 0.28184(18) 0.0361(6) Uani 1 1 d . . .
H39A H 0.2246 0.0625 0.3411 0.054 Uiso 1 1 calc R . .
H39B H 0.1672 0.0225 0.2400 0.054 Uiso 1 1 calc R . .
H39C H 0.3171 0.0599 0.2653 0.054 Uiso 1 1 calc R . .
C40 C 0.2719(2) -0.14266(17) 0.18562(16) 0.0344(5) Uani 1 1 d . . .
H40A H 0.2840 -0.2135 0.1823 0.052 Uiso 1 1 calc R . .
H40B H 0.3471 -0.1042 0.1684 0.052 Uiso 1 1 calc R . .
H40C H 0.1974 -0.1456 0.1458 0.052 Uiso 1 1 calc R . .
C41 C -0.0637(2) -0.55057(18) 0.14253(16) 0.0299(5) Uani 1 1 d . . .
H41A H -0.1000 -0.5834 0.0815 0.045 Uiso 1 1 calc R . .
H41B H -0.1268 -0.5177 0.1761 0.045 Uiso 1 1 calc R . .
H41C H -0.0393 -0.6035 0.1685 0.045 Uiso 1 1 calc R . .
C42 C 0.0147(2) -0.39236(17) 0.10594(15) 0.0305(5) Uani 1 1 d . . .
H42A H -0.0215 -0.4248 0.0448 0.046 Uiso 1 1 calc R . .
H42B H 0.0909 -0.3406 0.1076 0.046 Uiso 1 1 calc R . .
H42C H -0.0477 -0.3582 0.1393 0.046 Uiso 1 1 calc R . .
C43 C 0.4776(2) -0.3458(2) 0.17063(19) 0.0471(7) Uani 1 1 d . . .
H43A H 0.4918 -0.2943 0.1373 0.071 Uiso 1 1 calc R . .
H43B H 0.5431 -0.3887 0.1613 0.071 Uiso 1 1 calc R . .
H43C H 0.4818 -0.3101 0.2333 0.071 Uiso 1 1 calc R . .
C44 C 0.3403(2) -0.4584(2) 0.04638(17) 0.0462(7) Uani 1 1 d . . .
H44A H 0.3595 -0.4036 0.0168 0.069 Uiso 1 1 calc R . .
H44B H 0.2533 -0.4966 0.0266 0.069 Uiso 1 1 calc R . .
H44C H 0.3996 -0.5065 0.0321 0.069 Uiso 1 1 calc R . .


_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
Zr N7 2.0475(16) . ?
Zr N8 2.0493(18) . ?
Zr O1 2.0557(13) . ?
Zr O2 2.0639(13) . ?
Zr N4 2.4283(17) . ?
Zr N1 2.4327(16) . ?
O1 C1 1.337(2) . ?
O2 C21 1.336(2) . ?
N1 N2 1.356(2) . ?
N1 C7 1.363(2) . ?
N2 N3 1.325(2) . ?
N2 C2 1.440(2) . ?
N3 C12 1.355(3) . ?
N4 N5 1.355(2) . ?
N4 C27 1.359(2) . ?
N5 N6 1.327(2) . ?
N5 C22 1.442(2) . ?
N6 C32 1.356(2) . ?
N7 C42 1.458(3) . ?
N7 C41 1.460(3) . ?
N8 C44 1.452(3) . ?
N8 C43 1.459(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.423(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.373(3) . ?
C3 H3B 0.9500 . ?
C4 C5 1.401(3) . ?
C4 C13 1.538(3) . ?
C5 C6 1.382(3) . ?
C5 H5A 0.9500 . ?
C6 C17 1.546(3) . ?
C7 C12 1.405(3) . ?
C7 C8 1.414(3) . ?
C8 C9 1.372(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.420(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.365(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.408(3) . ?
C11 H11A 0.9500 . ?
C13 C15 1.530(3) . ?
C13 C16 1.530(3) . ?
C13 C14 1.539(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.532(3) . ?
C17 C19 1.533(3) . ?
C17 C18 1.534(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.407(3) . ?
C21 C26 1.427(3) . ?
C22 C23 1.404(3) . ?
C23 C24 1.378(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.403(3) . ?
C24 C33 1.533(3) . ?
C25 C26 1.388(3) . ?
C25 H25A 0.9500 . ?
C26 C37 1.541(3) . ?
C27 C32 1.407(3) . ?
C27 C28 1.413(3) . ?
C28 C29 1.363(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.425(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.371(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.411(3) . ?
C31 H31A 0.9500 . ?
C33 C35 1.520(3) . ?
C33 C34 1.524(4) . ?
C33 C36 1.527(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.532(3) . ?
C37 C40 1.539(3) . ?
C37 C39 1.540(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

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
N7 Zr N8 105.01(7) . . ?
N7 Zr O1 96.03(6) . . ?
N8 Zr O1 100.24(6) . . ?
N7 Zr O2 99.12(6) . . ?
N8 Zr O2 97.45(6) . . ?
O1 Zr O2 152.82(6) . . ?
N7 Zr N4 83.45(6) . . ?
N8 Zr N4 168.60(6) . . ?
O1 Zr N4 86.20(5) . . ?
O2 Zr N4 73.35(5) . . ?
N7 Zr N1 163.04(6) . . ?
N8 Zr N1 90.22(6) . . ?
O1 Zr N1 73.53(5) . . ?
O2 Zr N1 85.98(5) . . ?
N4 Zr N1 82.55(5) . . ?
C1 O1 Zr 132.26(12) . . ?
C21 O2 Zr 129.64(11) . . ?
N2 N1 C7 103.34(15) . . ?
N2 N1 Zr 122.36(12) . . ?
C7 N1 Zr 133.22(12) . . ?
N3 N2 N1 115.51(15) . . ?
N3 N2 C2 119.08(15) . . ?
N1 N2 C2 125.33(15) . . ?
N2 N3 C12 104.13(15) . . ?
N5 N4 C27 103.37(15) . . ?
N5 N4 Zr 120.20(11) . . ?
C27 N4 Zr 131.00(13) . . ?
N6 N5 N4 115.73(15) . . ?
N6 N5 C22 119.66(15) . . ?
N4 N5 C22 124.60(16) . . ?
N5 N6 C32 103.76(15) . . ?
C42 N7 C41 110.66(16) . . ?
C42 N7 Zr 121.07(13) . . ?
C41 N7 Zr 126.30(13) . . ?
C44 N8 C43 110.52(19) . . ?
C44 N8 Zr 123.24(15) . . ?
C43 N8 Zr 126.00(16) . . ?
O1 C1 C2 121.31(16) . . ?
O1 C1 C6 121.26(16) . . ?
C2 C1 C6 117.42(16) . . ?
C3 C2 C1 122.39(17) . . ?
C3 C2 N2 115.91(16) . . ?
C1 C2 N2 121.58(16) . . ?
C4 C3 C2 120.35(18) . . ?
C4 C3 H3B 119.8 . . ?
C2 C3 H3B 119.8 . . ?
C3 C4 C5 117.30(17) . . ?
C3 C4 C13 122.67(17) . . ?
C5 C4 C13 120.03(17) . . ?
C6 C5 C4 124.39(18) . . ?
C6 C5 H5A 117.8 . . ?
C4 C5 H5A 117.8 . . ?
C5 C6 C1 118.14(17) . . ?
C5 C6 C17 121.09(17) . . ?
C1 C6 C17 120.78(16) . . ?
N1 C7 C12 108.16(16) . . ?
N1 C7 C8 131.31(18) . . ?
C12 C7 C8 120.51(18) . . ?
C9 C8 C7 116.36(19) . . ?
C9 C8 H8A 121.8 . . ?
C7 C8 H8A 121.8 . . ?
C8 C9 C10 122.80(19) . . ?
C8 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C10 C11 C12 116.6(2) . . ?
C10 C11 H11A 121.7 . . ?
C12 C11 H11A 121.7 . . ?
N3 C12 C7 108.85(17) . . ?
N3 C12 C11 128.86(19) . . ?
C7 C12 C11 122.26(19) . . ?
C15 C13 C16 109.39(18) . . ?
C15 C13 C4 108.84(17) . . ?
C16 C13 C4 111.90(17) . . ?
C15 C13 C14 109.50(18) . . ?
C16 C13 C14 107.64(18) . . ?
C4 C13 C14 109.54(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C19 110.34(18) . . ?
C20 C17 C18 107.29(18) . . ?
C19 C17 C18 107.05(19) . . ?
C20 C17 C6 110.23(17) . . ?
C19 C17 C6 110.11(17) . . ?
C18 C17 C6 111.74(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 C22 121.77(16) . . ?
O2 C21 C26 120.50(17) . . ?
C22 C21 C26 117.71(17) . . ?
C23 C22 C21 122.22(17) . . ?
C23 C22 N5 115.72(17) . . ?
C21 C22 N5 122.06(16) . . ?
C24 C23 C22 120.25(18) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 117.56(18) . . ?
C23 C24 C33 122.50(18) . . ?
C25 C24 C33 119.89(17) . . ?
C26 C25 C24 124.17(18) . . ?
C26 C25 H25A 117.9 . . ?
C24 C25 H25A 117.9 . . ?
C25 C26 C21 118.03(18) . . ?
C25 C26 C37 121.15(17) . . ?
C21 C26 C37 120.82(17) . . ?
N4 C27 C32 108.17(16) . . ?
N4 C27 C28 130.94(18) . . ?
C32 C27 C28 120.89(18) . . ?
C29 C28 C27 116.59(19) . . ?
C29 C28 H28A 121.7 . . ?
C27 C28 H28A 121.7 . . ?
C28 C29 C30 122.65(18) . . ?
C28 C29 H29A 118.7 . . ?
C30 C29 H29A 118.7 . . ?
C31 C30 C29 121.53(19) . . ?
C31 C30 H30A 119.2 . . ?
C29 C30 H30A 119.2 . . ?
C30 C31 C32 116.46(18) . . ?
C30 C31 H31A 121.8 . . ?
C32 C31 H31A 121.8 . . ?
N6 C32 C27 108.97(17) . . ?
N6 C32 C31 129.17(18) . . ?
C27 C32 C31 121.86(17) . . ?
C35 C33 C34 107.3(2) . . ?
C35 C33 C36 108.3(2) . . ?
C34 C33 C36 109.9(3) . . ?
C35 C33 C24 112.36(17) . . ?
C34 C33 C24 110.92(19) . . ?
C36 C33 C24 108.1(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C40 110.50(18) . . ?
C38 C37 C39 107.26(18) . . ?
C40 C37 C39 106.80(19) . . ?
C38 C37 C26 110.48(18) . . ?
C40 C37 C26 110.41(17) . . ?
C39 C37 C26 111.29(17) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N7 C42 H42A 109.5 . . ?
N7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N8 C43 H43A 109.5 . . ?
N8 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N8 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Zr O1 C1 139.39(17) . . . . ?
N8 Zr O1 C1 32.90(17) . . . . ?
O2 Zr O1 C1 -96.91(19) . . . . ?
N4 Zr O1 C1 -137.62(17) . . . . ?
N1 Zr O1 C1 -54.27(16) . . . . ?
N7 Zr O2 C21 23.43(17) . . . . ?
N8 Zr O2 C21 130.02(16) . . . . ?
O1 Zr O2 C21 -99.65(18) . . . . ?
N4 Zr O2 C21 -56.86(16) . . . . ?
N1 Zr O2 C21 -140.28(16) . . . . ?
N7 Zr N1 N2 89.4(2) . . . . ?
N8 Zr N1 N2 -64.79(15) . . . . ?
O1 Zr N1 N2 35.82(14) . . . . ?
O2 Zr N1 N2 -162.25(14) . . . . ?
N4 Zr N1 N2 124.04(14) . . . . ?
N7 Zr N1 C7 -104.6(2) . . . . ?
N8 Zr N1 C7 101.15(18) . . . . ?
O1 Zr N1 C7 -158.23(19) . . . . ?
O2 Zr N1 C7 3.70(18) . . . . ?
N4 Zr N1 C7 -70.02(18) . . . . ?
C7 N1 N2 N3 -0.9(2) . . . . ?
Zr N1 N2 N3 168.57(13) . . . . ?
C7 N1 N2 C2 175.85(18) . . . . ?
Zr N1 N2 C2 -14.6(2) . . . . ?
N1 N2 N3 C12 0.6(2) . . . . ?
C2 N2 N3 C12 -176.39(17) . . . . ?
N7 Zr N4 N5 -57.68(13) . . . . ?
N8 Zr N4 N5 80.9(3) . . . . ?
O1 Zr N4 N5 -154.20(13) . . . . ?
O2 Zr N4 N5 43.91(12) . . . . ?
N1 Zr N4 N5 131.93(13) . . . . ?
N7 Zr N4 C27 91.69(16) . . . . ?
N8 Zr N4 C27 -129.7(3) . . . . ?
O1 Zr N4 C27 -4.83(16) . . . . ?
O2 Zr N4 C27 -166.72(17) . . . . ?
N1 Zr N4 C27 -78.71(16) . . . . ?
C27 N4 N5 N6 -0.8(2) . . . . ?
Zr N4 N5 N6 155.96(12) . . . . ?
C27 N4 N5 C22 178.02(17) . . . . ?
Zr N4 N5 C22 -25.3(2) . . . . ?
N4 N5 N6 C32 0.5(2) . . . . ?
C22 N5 N6 C32 -178.36(16) . . . . ?
N8 Zr N7 C42 -55.59(17) . . . . ?
O1 Zr N7 C42 -157.91(16) . . . . ?
O2 Zr N7 C42 44.72(17) . . . . ?
N4 Zr N7 C42 116.63(16) . . . . ?
N1 Zr N7 C42 151.16(19) . . . . ?
N8 Zr N7 C41 141.90(17) . . . . ?
O1 Zr N7 C41 39.57(17) . . . . ?
O2 Zr N7 C41 -117.79(17) . . . . ?
N4 Zr N7 C41 -45.88(17) . . . . ?
N1 Zr N7 C41 -11.3(3) . . . . ?
N7 Zr N8 C44 -35.3(2) . . . . ?
O1 Zr N8 C44 63.83(19) . . . . ?
O2 Zr N8 C44 -136.90(19) . . . . ?
N4 Zr N8 C44 -172.4(3) . . . . ?
N1 Zr N8 C44 137.13(19) . . . . ?
N7 Zr N8 C43 150.78(19) . . . . ?
O1 Zr N8 C43 -110.1(2) . . . . ?
O2 Zr N8 C43 49.2(2) . . . . ?
N4 Zr N8 C43 13.7(4) . . . . ?
N1 Zr N8 C43 -36.8(2) . . . . ?
Zr O1 C1 C2 45.8(3) . . . . ?
Zr O1 C1 C6 -134.85(16) . . . . ?
O1 C1 C2 C3 -178.97(18) . . . . ?
C6 C1 C2 C3 1.6(3) . . . . ?
O1 C1 C2 N2 5.1(3) . . . . ?
C6 C1 C2 N2 -174.28(18) . . . . ?
N3 N2 C2 C3 -14.1(3) . . . . ?
N1 N2 C2 C3 169.17(18) . . . . ?
N3 N2 C2 C1 162.02(19) . . . . ?
N1 N2 C2 C1 -14.7(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
N2 C2 C3 C4 175.71(18) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C2 C3 C4 C13 178.61(19) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C13 C4 C5 C6 -179.0(2) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C6 C17 -178.9(2) . . . . ?
O1 C1 C6 C5 178.69(18) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
O1 C1 C6 C17 -1.3(3) . . . . ?
C2 C1 C6 C17 178.10(18) . . . . ?
N2 N1 C7 C12 0.8(2) . . . . ?
Zr N1 C7 C12 -166.98(14) . . . . ?
N2 N1 C7 C8 -177.6(2) . . . . ?
Zr N1 C7 C8 14.6(3) . . . . ?
N1 C7 C8 C9 176.8(2) . . . . ?
C12 C7 C8 C9 -1.5(3) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C12 -2.1(3) . . . . ?
N2 N3 C12 C7 0.0(2) . . . . ?
N2 N3 C12 C11 177.7(2) . . . . ?
N1 C7 C12 N3 -0.5(2) . . . . ?
C8 C7 C12 N3 178.11(18) . . . . ?
N1 C7 C12 C11 -178.5(2) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
C10 C11 C12 N3 -175.9(2) . . . . ?
C10 C11 C12 C7 1.6(3) . . . . ?
C3 C4 C13 C15 -108.3(2) . . . . ?
C5 C4 C13 C15 70.8(2) . . . . ?
C3 C4 C13 C16 12.8(3) . . . . ?
C5 C4 C13 C16 -168.2(2) . . . . ?
C3 C4 C13 C14 132.0(2) . . . . ?
C5 C4 C13 C14 -48.9(3) . . . . ?
C5 C6 C17 C20 120.8(2) . . . . ?
C1 C6 C17 C20 -59.2(2) . . . . ?
C5 C6 C17 C19 -117.2(2) . . . . ?
C1 C6 C17 C19 62.8(3) . . . . ?
C5 C6 C17 C18 1.6(3) . . . . ?
C1 C6 C17 C18 -178.4(2) . . . . ?
Zr O2 C21 C22 46.0(3) . . . . ?
Zr O2 C21 C26 -132.73(16) . . . . ?
O2 C21 C22 C23 -176.50(18) . . . . ?
C26 C21 C22 C23 2.3(3) . . . . ?
O2 C21 C22 N5 3.9(3) . . . . ?
C26 C21 C22 N5 -177.36(17) . . . . ?
N6 N5 C22 C23 -8.9(3) . . . . ?
N4 N5 C22 C23 172.34(17) . . . . ?
N6 N5 C22 C21 170.74(17) . . . . ?
N4 N5 C22 C21 -8.0(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
N5 C22 C23 C24 179.47(18) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
C22 C23 C24 C33 176.4(2) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C33 C24 C25 C26 -177.2(2) . . . . ?
C24 C25 C26 C21 1.5(3) . . . . ?
C24 C25 C26 C37 -179.6(2) . . . . ?
O2 C21 C26 C25 175.95(18) . . . . ?
C22 C21 C26 C25 -2.8(3) . . . . ?
O2 C21 C26 C37 -2.9(3) . . . . ?
C22 C21 C26 C37 178.30(18) . . . . ?
N5 N4 C27 C32 0.7(2) . . . . ?
Zr N4 C27 C32 -152.39(13) . . . . ?
N5 N4 C27 C28 -178.3(2) . . . . ?
Zr N4 C27 C28 28.6(3) . . . . ?
N4 C27 C28 C29 178.6(2) . . . . ?
C32 C27 C28 C29 -0.3(3) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
C29 C30 C31 C32 -1.1(3) . . . . ?
N5 N6 C32 C27 0.0(2) . . . . ?
N5 N6 C32 C31 179.4(2) . . . . ?
N4 C27 C32 N6 -0.5(2) . . . . ?
C28 C27 C32 N6 178.65(17) . . . . ?
N4 C27 C32 C31 -179.94(18) . . . . ?
C28 C27 C32 C31 -0.8(3) . . . . ?
C30 C31 C32 N6 -177.85(19) . . . . ?
C30 C31 C32 C27 1.5(3) . . . . ?
C23 C24 C33 C35 10.8(3) . . . . ?
C25 C24 C33 C35 -171.6(2) . . . . ?
C23 C24 C33 C34 130.9(3) . . . . ?
C25 C24 C33 C34 -51.5(3) . . . . ?
C23 C24 C33 C36 -108.6(3) . . . . ?
C25 C24 C33 C36 69.0(3) . . . . ?
C25 C26 C37 C38 123.6(2) . . . . ?
C21 C26 C37 C38 -57.6(2) . . . . ?
C25 C26 C37 C40 -113.9(2) . . . . ?
C21 C26 C37 C40 64.9(3) . . . . ?
C25 C26 C37 C39 4.5(3) . . . . ?
C21 C26 C37 C39 -176.67(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.857
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 1023648'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_whee202


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H92 N10 O3 Zr'
_chemical_formula_sum            'C68 H92 N10 O3 Zr'
_chemical_formula_weight         1188.74

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                   15.3623(6)
_cell_length_b                   16.4184(7)
_cell_length_c                   16.5697(7)
_cell_angle_alpha                102.383(4)
_cell_angle_beta                 113.997(4)
_cell_angle_gamma                109.584(4)
_cell_volume                     3284.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1268
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9411
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29369
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         29.21
_reflns_number_total             15090
_reflns_number_gt                12023
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Xcalibur, Sapphire3, Gemini'
_computing_cell_refinement       'Xcalibur, Sapphire3, Gemini'
_computing_data_reduction        'Xcalibur, Sapphire3, Gemini'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Xcalibur, Sapphire3, Gemini'
_computing_publication_material  'Xcalibur, Sapphire3, Gemini'

_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)+(0.0560P)²+3.6610P] 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         15090
_refine_ls_number_parameters     804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr 0.055745(19) 0.323276(17) 0.306744(17) 0.02056(8) Uani 1 1 d . . .
O1 O -0.08048(13) 0.23296(12) 0.17849(12) 0.0225(4) Uani 1 1 d . . .
O2 O 0.17816(14) 0.35606(12) 0.43746(12) 0.0247(4) Uani 1 1 d . . .
O3 O 0.14231(14) 0.38962(12) 0.25557(12) 0.0226(4) Uani 1 1 d . . .
N1 N -0.06095(18) 0.21432(16) 0.34147(15) 0.0275(5) Uani 1 1 d . . .
N2 N -0.13012(17) 0.12233(16) 0.27916(15) 0.0245(5) Uani 1 1 d . . .
N3 N -0.14313(19) 0.06129(18) 0.31956(17) 0.0350(6) Uani 1 1 d . . .
N4 N 0.09366(16) 0.18572(15) 0.29374(14) 0.0215(4) Uani 1 1 d . . .
N5 N 0.13158(17) 0.16315(15) 0.37073(15) 0.0247(5) Uani 1 1 d . . .
N6 N 0.10196(19) 0.07216(16) 0.34949(17) 0.0325(5) Uani 1 1 d . . .
N7 N 0.22881(17) 0.20631(15) 0.16792(15) 0.0253(5) Uani 1 1 d . . .
N8 N 0.24994(16) 0.29333(15) 0.21731(15) 0.0220(4) Uani 1 1 d . . .
N9 N 0.31202(17) 0.32963(16) 0.31380(15) 0.0253(5) Uani 1 1 d . . .
N10 N 0.00320(19) 0.41551(17) 0.34502(16) 0.0294(5) Uani 1 1 d . . .
C1 C -0.17015(19) 0.14944(17) 0.12969(17) 0.0201(5) Uani 1 1 d . . .
C2 C -0.19468(19) 0.09066(18) 0.17597(17) 0.0219(5) Uani 1 1 d . . .
C3 C -0.2810(2) -0.00115(18) 0.12455(19) 0.0234(5) Uani 1 1 d . . .
H3B H -0.2947 -0.0395 0.1580 0.028 Uiso 1 1 calc R . .
C4 C -0.3465(2) -0.03649(18) 0.02540(18) 0.0227(5) Uani 1 1 d . A .
C5 C -0.32567(19) 0.02409(18) -0.02012(18) 0.0221(5) Uani 1 1 d . . .
H5A H -0.3720 0.0009 -0.0881 0.026 Uiso 1 1 calc R . .
C6 C -0.24130(19) 0.11593(18) 0.02836(17) 0.0209(5) Uani 1 1 d . . .
C7 C -0.0302(2) 0.2117(2) 0.42992(19) 0.0342(7) Uani 1 1 d . . .
C8 C 0.0379(3) 0.2858(3) 0.5236(2) 0.0478(9) Uani 1 1 d . . .
H8A H 0.0690 0.3504 0.5334 0.057 Uiso 1 1 calc R . .
C9 C 0.0566(3) 0.2595(3) 0.5994(2) 0.0654(13) Uani 1 1 d . . .
H9B H 0.1012 0.3072 0.6635 0.079 Uiso 1 1 calc R . .
C10 C 0.0113(3) 0.1630(3) 0.5852(3) 0.0719(14) Uani 1 1 d . . .
H10A H 0.0294 0.1483 0.6404 0.086 Uiso 1 1 calc R . .
C11 C -0.0568(3) 0.0908(3) 0.4958(3) 0.0619(12) Uani 1 1 d . . .
H11A H -0.0878 0.0266 0.4871 0.074 Uiso 1 1 calc R . .
C12 C -0.0792(2) 0.1167(2) 0.4160(2) 0.0391(8) Uani 1 1 d . . .
C13 C -0.4404(2) -0.13840(19) -0.0342(2) 0.0289(6) Uani 1 1 d . . .
C14 C -0.4524(4) -0.1929(3) 0.0277(3) 0.0373(10) Uani 0.70 1 d P A 1
H14A H -0.4961 -0.1790 0.0526 0.056 Uiso 0.70 1 d PR A 1
H14B H -0.3807 -0.1736 0.0820 0.056 Uiso 0.70 1 d PR A 1
H14C H -0.4880 -0.2609 -0.0117 0.056 Uiso 0.70 1 d PR A 1
C14' C -0.4998(15) -0.1555(11) 0.0150(15) 0.098(7) Uani 0.30 1 d P A 2
H14D H -0.5370 -0.1170 0.0109 0.147 Uiso 0.30 1 d PR A 2
H14E H -0.4494 -0.1386 0.0831 0.147 Uiso 0.30 1 d PR A 2
H14F H -0.5531 -0.2226 -0.0158 0.147 Uiso 0.30 1 d PR A 2
C15 C -0.5494(3) -0.1338(3) -0.0879(3) 0.0329(9) Uani 0.70 1 d P A 1
H15A H -0.5363 -0.0686 -0.0614 0.049 Uiso 0.70 1 d PR A 1
H15B H -0.6038 -0.1754 -0.0783 0.049 Uiso 0.70 1 d PR A 1
H15C H -0.5758 -0.1546 -0.1572 0.049 Uiso 0.70 1 d PR A 1
C15' C -0.5004(13) -0.1615(11) -0.1330(12) 0.092(6) Uani 0.30 1 d P A 2
H15D H -0.5384 -0.1239 -0.1439 0.138 Uiso 0.30 1 d PR A 2
H15E H -0.5531 -0.2290 -0.1668 0.138 Uiso 0.30 1 d PR A 2
H15F H -0.4513 -0.1480 -0.1576 0.138 Uiso 0.30 1 d PR A 2
C16 C -0.4257(4) -0.1909(3) -0.1102(4) 0.0427(11) Uani 0.70 1 d P A 1
H16A H -0.4583 -0.1800 -0.1686 0.064 Uiso 0.70 1 d PR A 1
H16B H -0.4609 -0.2588 -0.1258 0.064 Uiso 0.70 1 d PR A 1
H16C H -0.3483 -0.1681 -0.0854 0.064 Uiso 0.70 1 d PR A 1
C16' C -0.3793(10) -0.2029(8) -0.0207(13) 0.071(5) Uani 0.30 1 d P A 2
H16D H -0.3029 -0.1627 0.0301 0.106 Uiso 0.30 1 d PR A 2
H16E H -0.3849 -0.2328 -0.0818 0.106 Uiso 0.30 1 d PR A 2
H16F H -0.4131 -0.2520 -0.0025 0.106 Uiso 0.30 1 d PR A 2
C17 C -0.2258(2) 0.18082(18) -0.02524(18) 0.0239(5) Uani 1 1 d . . .
C18 C -0.2288(3) 0.2706(2) 0.0213(2) 0.0331(6) Uani 1 1 d . . .
H18A H -0.2985 0.2530 0.0173 0.050 Uiso 1 1 calc R . .
H18B H -0.2198 0.3116 -0.0130 0.050 Uiso 1 1 calc R . .
H18C H -0.1702 0.3045 0.0893 0.050 Uiso 1 1 calc R . .
C19 C -0.1179(2) 0.2079(2) -0.0225(2) 0.0315(6) Uani 1 1 d . . .
H19A H -0.1119 0.2466 -0.0595 0.047 Uiso 1 1 calc R . .
H19B H -0.1158 0.1503 -0.0511 0.047 Uiso 1 1 calc R . .
H19C H -0.0575 0.2440 0.0447 0.047 Uiso 1 1 calc R . .
C20 C -0.3169(2) 0.1327(2) -0.13196(19) 0.0320(6) Uani 1 1 d . . .
H20A H -0.3868 0.1143 -0.1362 0.048 Uiso 1 1 calc R . .
H20B H -0.3157 0.0762 -0.1649 0.048 Uiso 1 1 calc R . .
H20C H -0.3064 0.1768 -0.1629 0.048 Uiso 1 1 calc R . .
C21 C 0.2384(2) 0.32717(19) 0.49620(18) 0.0243(5) Uani 1 1 d . . .
C22 C 0.2121(2) 0.23148(18) 0.46873(18) 0.0255(6) Uani 1 1 d . . .
C23 C 0.2662(2) 0.1980(2) 0.53245(19) 0.0312(6) Uani 1 1 d . . .
H23A H 0.2448 0.1323 0.5119 0.037 Uiso 1 1 calc R . .
C24 C 0.3511(2) 0.2603(2) 0.62564(19) 0.0315(6) Uani 1 1 d . B .
C25 C 0.3819(2) 0.3564(2) 0.65035(19) 0.0309(6) Uani 1 1 d . . .
H25A H 0.4424 0.3999 0.7129 0.037 Uiso 1 1 calc R . .
C26 C 0.3296(2) 0.39245(18) 0.58905(18) 0.0260(6) Uani 1 1 d . . .
C27 C 0.03708(19) 0.10101(18) 0.21697(18) 0.0223(5) Uani 1 1 d . . .
C28 C -0.0177(2) 0.07764(19) 0.11635(18) 0.0247(5) Uani 1 1 d . . .
H28A H -0.0189 0.1248 0.0918 0.030 Uiso 1 1 calc R . .
C29 C -0.0687(2) -0.0156(2) 0.0563(2) 0.0300(6) Uani 1 1 d . . .
H29A H -0.1073 -0.0336 -0.0116 0.036 Uiso 1 1 calc R . .
C30 C -0.0664(3) -0.0865(2) 0.0913(2) 0.0400(7) Uani 1 1 d . . .
H30A H -0.1038 -0.1505 0.0463 0.048 Uiso 1 1 calc R . .
C31 C -0.0116(3) -0.0654(2) 0.1882(2) 0.0427(8) Uani 1 1 d . . .
H31A H -0.0095 -0.1132 0.2115 0.051 Uiso 1 1 calc R . .
C32 C 0.0414(2) 0.03076(19) 0.25179(19) 0.0300(6) Uani 1 1 d . . .
C33 C 0.4108(3) 0.2236(3) 0.6965(2) 0.0484(9) Uani 1 1 d . . .
C34 C 0.4986(5) 0.2967(4) 0.7942(4) 0.0516(15) Uani 0.65 1 d P B 1
H34A H 0.5682 0.3165 0.7977 0.077 Uiso 0.65 1 d PR B 1
H34B H 0.4997 0.2705 0.8422 0.077 Uiso 0.65 1 d PR B 1
H34C H 0.4859 0.3514 0.8073 0.077 Uiso 0.65 1 d PR B 1
C34' C 0.3925(12) 0.2685(11) 0.7931(8) 0.078(4) Uani 0.35 1 d P B 2
H34D H 0.3354 0.2868 0.7701 0.118 Uiso 0.35 1 d PR B 2
H34E H 0.4603 0.3238 0.8462 0.118 Uiso 0.35 1 d PR B 2
H34F H 0.3719 0.2192 0.8161 0.118 Uiso 0.35 1 d PR B 2
C35 C 0.4694(5) 0.1764(5) 0.6518(4) 0.0501(15) Uani 0.60 1 d P B 1
H35A H 0.4371 0.1639 0.5829 0.075 Uiso 0.60 1 d PR B 1
H35B H 0.4588 0.1169 0.6594 0.075 Uiso 0.60 1 d PR B 1
H35C H 0.5470 0.2204 0.6863 0.075 Uiso 0.60 1 d PR B 1
C35' C 0.5264(8) 0.2834(9) 0.7383(10) 0.081(4) Uani 0.40 1 d P B 2
H35D H 0.5464 0.2650 0.6909 0.122 Uiso 0.40 1 d PR B 2
H35E H 0.5678 0.2754 0.7964 0.122 Uiso 0.40 1 d PR B 2
H35F H 0.5425 0.3499 0.7556 0.122 Uiso 0.40 1 d PR B 2
C36 C 0.3400(5) 0.1376(4) 0.6904(4) 0.151(4) Uani 1 1 d . B .
H36A H 0.3243 0.0845 0.6368 0.227 Uiso 1 1 d R . .
H36B H 0.2725 0.1381 0.6792 0.227 Uiso 1 1 d R . .
H36C H 0.3744 0.1306 0.7511 0.227 Uiso 1 1 d R . .
C37 C 0.3695(2) 0.4993(2) 0.62129(19) 0.0308(6) Uani 1 1 d . . .
C38 C 0.4773(3) 0.5562(2) 0.7185(2) 0.0421(8) Uani 1 1 d . . .
H38A H 0.5309 0.5391 0.7139 0.063 Uiso 1 1 calc R . .
H38B H 0.4668 0.5418 0.7693 0.063 Uiso 1 1 calc R . .
H38C H 0.5029 0.6240 0.7343 0.063 Uiso 1 1 calc R . .
C39 C 0.2857(3) 0.5230(2) 0.6347(2) 0.0417(7) Uani 1 1 d . . .
H39A H 0.2759 0.5028 0.6833 0.063 Uiso 1 1 calc R . .
H39B H 0.2165 0.4898 0.5730 0.063 Uiso 1 1 calc R . .
H39C H 0.3116 0.5914 0.6563 0.063 Uiso 1 1 calc R . .
C40 C 0.3894(2) 0.5324(2) 0.5472(2) 0.0356(7) Uani 1 1 d . . .
H40A H 0.4495 0.5245 0.5464 0.053 Uiso 1 1 calc R . .
H40B H 0.4073 0.5993 0.5654 0.053 Uiso 1 1 calc R . .
H40C H 0.3240 0.4945 0.4828 0.053 Uiso 1 1 calc R . .
C41 C 0.17880(19) 0.40519(17) 0.19624(17) 0.0212(5) Uani 1 1 d . . .
C42 C 0.22360(19) 0.35139(18) 0.16839(18) 0.0224(5) Uani 1 1 d . . .
C43 C 0.2506(2) 0.35527(19) 0.09842(18) 0.0243(5) Uani 1 1 d . . .
H43A H 0.2785 0.3156 0.0805 0.029 Uiso 1 1 calc R . .
C44 C 0.2371(2) 0.41671(19) 0.05444(18) 0.0271(6) Uani 1 1 d . C .
C45 C 0.2014(2) 0.47601(19) 0.08758(19) 0.0263(6) Uani 1 1 d . . .
H45A H 0.1952 0.5207 0.0605 0.032 Uiso 1 1 calc R . .
C46 C 0.1738(2) 0.47441(18) 0.15845(18) 0.0236(5) Uani 1 1 d . . .
C47 C 0.2813(2) 0.18268(19) 0.23922(19) 0.0264(6) Uani 1 1 d . . .
C48 C 0.2894(3) 0.0987(2) 0.2336(2) 0.0375(7) Uani 1 1 d . . .
H48A H 0.2532 0.0464 0.1735 0.045 Uiso 1 1 calc R . .
C49 C 0.3520(3) 0.0967(2) 0.3191(2) 0.0431(8) Uani 1 1 d . . .
H49A H 0.3604 0.0419 0.3180 0.052 Uiso 1 1 calc R . .
C50 C 0.4048(3) 0.1738(2) 0.4095(2) 0.0412(8) Uani 1 1 d . . .
H50A H 0.4471 0.1684 0.4668 0.049 Uiso 1 1 calc R . .
C51 C 0.3971(2) 0.2548(2) 0.4173(2) 0.0344(7) Uani 1 1 d . . .
H51A H 0.4326 0.3057 0.4783 0.041 Uiso 1 1 calc R . .
C52 C 0.3330(2) 0.25942(19) 0.32917(19) 0.0255(5) Uani 1 1 d . . .
C53 C 0.2618(2) 0.4175(2) -0.0272(2) 0.0356(7) Uani 1 1 d . . .
C54 C 0.2650(4) 0.5026(3) -0.0517(3) 0.0634(11) Uani 1 1 d . C .
H54A H 0.1941 0.5003 -0.0747 0.095 Uiso 1 1 d R . .
H54B H 0.2828 0.5010 -0.1023 0.095 Uiso 1 1 d R . .
H54C H 0.3201 0.5612 0.0063 0.095 Uiso 1 1 d R . .
C55 C 0.1789(5) 0.3289(4) -0.1153(3) 0.087(2) Uani 0.85 1 d P C 1
H55D H 0.1084 0.3238 -0.1358 0.130 Uiso 0.85 1 d PR C 1
H55E H 0.1939 0.3295 -0.1661 0.130 Uiso 0.85 1 d PR C 1
H55F H 0.1810 0.2758 -0.1007 0.130 Uiso 0.85 1 d PR C 1
C55' C 0.3040(19) 0.3455(16) -0.0471(17) 0.047(6) Uani 0.15 1 d P C 2
H55A H 0.2442 0.2832 -0.0899 0.070 Uiso 0.15 1 d PR C 2
H55B H 0.3456 0.3649 -0.0761 0.070 Uiso 0.15 1 d PR C 2
H55C H 0.3489 0.3447 0.0131 0.070 Uiso 0.15 1 d PR C 2
C56 C 0.3780(4) 0.4281(4) 0.0084(3) 0.0755(14) Uani 1 1 d . C .
H56A H 0.4152 0.4528 -0.0238 0.113 Uiso 1 1 d R . .
H56B H 0.4297 0.4285 0.0679 0.113 Uiso 1 1 d R . .
H56C H 0.3470 0.4679 0.0242 0.113 Uiso 1 1 d R . .
C57 C 0.1454(2) 0.5489(2) 0.1981(2) 0.0321(6) Uani 1 1 d . . .
C58 C 0.0280(3) 0.5023(2) 0.1754(2) 0.0383(7) Uani 1 1 d . . .
H58A H -0.0219 0.4714 0.1052 0.057 Uiso 1 1 calc R . .
H58B H 0.0130 0.5509 0.2037 0.057 Uiso 1 1 calc R . .
H58C H 0.0185 0.4551 0.2029 0.057 Uiso 1 1 calc R . .
C59 C 0.2260(3) 0.6029(2) 0.3082(2) 0.0396(7) Uani 1 1 d . . .
H59A H 0.2239 0.5578 0.3386 0.059 Uiso 1 1 calc R . .
H59B H 0.2061 0.6479 0.3352 0.059 Uiso 1 1 calc R . .
H59C H 0.2992 0.6373 0.3208 0.059 Uiso 1 1 calc R . .
C60 C 0.1549(3) 0.6225(2) 0.1536(3) 0.0460(8) Uani 1 1 d . . .
H60A H 0.1031 0.5908 0.0837 0.069 Uiso 1 1 calc R . .
H60B H 0.2284 0.6538 0.1660 0.069 Uiso 1 1 calc R . .
H60C H 0.1390 0.6699 0.1829 0.069 Uiso 1 1 calc R . .
C61 C -0.1116(3) 0.3928(3) 0.3045(2) 0.0436(8) Uani 1 1 d . . .
H61A H -0.1261 0.4043 0.3571 0.065 Uiso 1 1 calc R . .
H61B H -0.1580 0.3261 0.2592 0.065 Uiso 1 1 calc R . .
H61C H -0.1266 0.4329 0.2705 0.065 Uiso 1 1 calc R . .
C62 C 0.0724(3) 0.5141(2) 0.4130(2) 0.0401(7) Uani 1 1 d . . .
H62A H 0.0566 0.5547 0.3798 0.060 Uiso 1 1 calc R . .
H62B H 0.1484 0.5293 0.4386 0.060 Uiso 1 1 calc R . .
H62C H 0.0590 0.5250 0.4663 0.060 Uiso 1 1 calc R . .
C1S C 0.8078(4) 0.1291(4) 0.6825(4) 0.0875(15) Uani 1 1 d . . .
H1SA H 0.7972 0.1205 0.7352 0.131 Uiso 1 1 calc R . .
H1SB H 0.8643 0.1937 0.7061 0.131 Uiso 1 1 calc R . .
H1SC H 0.8297 0.0837 0.6598 0.131 Uiso 1 1 calc R . .
C2S C 0.7062(5) 0.1130(4) 0.6024(4) 0.0924(17) Uani 1 1 d . . .
H2SA H 0.6833 0.1581 0.6257 0.111 Uiso 1 1 calc R . .
H2SB H 0.6489 0.0480 0.5791 0.111 Uiso 1 1 calc R . .
C3S C 0.7201(5) 0.1264(4) 0.5176(4) 0.0889(15) Uani 1 1 d . . .
H3SA H 0.7784 0.1911 0.5419 0.107 Uiso 1 1 calc R . .
H3SB H 0.7431 0.0812 0.4951 0.107 Uiso 1 1 calc R . .
C4S C 0.6243(5) 0.1125(5) 0.4372(5) 0.111(2) Uani 1 1 d . . .
H4SA H 0.6008 0.1569 0.4604 0.133 Uiso 1 1 calc R . .
H4SB H 0.5664 0.0475 0.4128 0.133 Uiso 1 1 calc R . .
C5S C 0.6352(5) 0.1262(5) 0.3536(4) 0.1015(18) Uani 1 1 d . . .
H5SA H 0.6616 0.0834 0.3327 0.122 Uiso 1 1 calc R . .
H5SB H 0.5619 0.1049 0.2990 0.122 Uiso 1 1 calc R . .
C6S C 0.7047(5) 0.2202(4) 0.3689(4) 0.109(2) Uani 1 1 d . . .
H6SA H 0.7057 0.2183 0.3098 0.164 Uiso 1 1 calc R . .
H6SB H 0.7782 0.2428 0.4221 0.164 Uiso 1 1 calc R . .
H6SC H 0.6772 0.2633 0.3851 0.164 Uiso 1 1 calc R . .


_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
Zr O3 2.0041(16) . ?
Zr O2 2.0065(17) . ?
Zr O1 2.0113(17) . ?
Zr N10 2.042(2) . ?
Zr N1 2.424(2) . ?
Zr N4 2.502(2) . ?
O1 C1 1.336(3) . ?
O2 C21 1.337(3) . ?
O3 C41 1.344(3) . ?
N1 N2 1.356(3) . ?
N1 C7 1.360(3) . ?
N2 N3 1.325(3) . ?
N2 C2 1.439(3) . ?
N3 C12 1.359(4) . ?
N4 C27 1.356(3) . ?
N4 N5 1.359(3) . ?
N5 N6 1.323(3) . ?
N5 C22 1.442(3) . ?
N6 C32 1.352(3) . ?
N7 N8 1.337(3) . ?
N7 C47 1.352(3) . ?
N8 N9 1.338(3) . ?
N8 C42 1.433(3) . ?
N9 C52 1.344(3) . ?
N10 C62 1.453(4) . ?
N10 C61 1.479(4) . ?
C1 C2 1.404(3) . ?
C1 C6 1.423(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.380(4) . ?
C3 H3B 0.9500 . ?
C4 C5 1.402(3) . ?
C4 C13 1.539(3) . ?
C5 C6 1.387(3) . ?
C5 H5A 0.9500 . ?
C6 C17 1.546(3) . ?
C7 C12 1.403(4) . ?
C7 C8 1.415(4) . ?
C8 C9 1.367(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.421(6) . ?
C9 H9B 0.9500 . ?
C10 C11 1.361(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.419(4) . ?
C11 H11A 0.9500 . ?
C13 C15' 1.394(16) . ?
C13 C14' 1.452(15) . ?
C13 C16 1.509(5) . ?
C13 C14 1.524(5) . ?
C13 C15 1.583(5) . ?
C13 C16' 1.628(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14E 1.1078 . ?
C14 H14F 1.2606 . ?
C14' H14A 0.7935 . ?
C14' H14D 0.9799 . ?
C14' H14E 0.9801 . ?
C14' H14F 0.9801 . ?
C15 H15A 0.9799 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9799 . ?
C15 H15D 1.0455 . ?
C15' H15C 1.1156 . ?
C15' H15D 0.9799 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9799 . ?
C15' H16A 1.1061 . ?
C16 H15F 1.2002 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9798 . ?
C16 H16C 0.9800 . ?
C16 H16E 1.1281 . ?
C16' H16D 0.9799 . ?
C16' H16E 0.9799 . ?
C16' H16F 0.9800 . ?
C17 C20 1.535(4) . ?
C17 C18 1.536(4) . ?
C17 C19 1.544(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.399(4) . ?
C21 C26 1.418(4) . ?
C22 C23 1.396(4) . ?
C23 C24 1.386(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.394(4) . ?
C24 C33 1.543(4) . ?
C25 C26 1.394(4) . ?
C25 H25A 0.9500 . ?
C26 C37 1.533(4) . ?
C27 C32 1.405(4) . ?
C27 C28 1.415(3) . ?
C28 C29 1.362(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.411(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.369(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.412(4) . ?
C31 H31A 0.9500 . ?
C33 C36 1.417(6) . ?
C33 C35' 1.462(11) . ?
C33 C34 1.478(6) . ?
C33 C35 1.650(7) . ?
C33 C34' 1.784(12) . ?
C34 H34A 0.9799 . ?
C34 H34B 0.9799 . ?
C34 H34C 0.9800 . ?
C34 H35E 1.2151 . ?
C34' H34D 0.9802 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9799 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35' H34A 0.8359 . ?
C35' H35D 0.9799 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36 H36A 0.9799 . ?
C36 H36B 0.9801 . ?
C36 H36C 0.9800 . ?
C37 C38 1.535(4) . ?
C37 C40 1.541(4) . ?
C37 C39 1.545(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.399(4) . ?
C41 C46 1.419(3) . ?
C42 C43 1.388(3) . ?
C43 C44 1.387(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.387(4) . ?
C44 C53 1.548(4) . ?
C45 C46 1.403(3) . ?
C45 H45A 0.9500 . ?
C46 C57 1.538(4) . ?
C47 C48 1.412(4) . ?
C47 C52 1.414(4) . ?
C48 C49 1.365(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.419(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.357(4) . ?
C50 H50A 0.9500 . ?
C51 C52 1.427(4) . ?
C51 H51A 0.9500 . ?
C53 C55 1.485(5) . ?
C53 C54 1.528(5) . ?
C53 C55' 1.56(3) . ?
C53 C56 1.567(5) . ?
C53 H56C 1.0902 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9801 . ?
C54 H54C 0.9799 . ?
C55 H55D 0.9600 . ?
C55 H55E 0.9600 . ?
C55 H55F 0.9602 . ?
C55' C56 1.25(2) . ?
C55' H55A 0.9600 . ?
C55' H55B 0.9598 . ?
C55' H55C 0.9601 . ?
C56 H56A 0.9801 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9799 . ?
C57 C60 1.542(4) . ?
C57 C58 1.542(4) . ?
C57 C59 1.543(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C1S C2S 1.470(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.552(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.430(7) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.515(7) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.447(7) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zr O2 98.68(7) . . ?
O3 Zr O1 97.37(7) . . ?
O2 Zr O1 153.82(7) . . ?
O3 Zr N10 101.79(8) . . ?
O2 Zr N10 99.67(8) . . ?
O1 Zr N10 97.12(8) . . ?
O3 Zr N1 168.35(7) . . ?
O2 Zr N1 86.86(7) . . ?
O1 Zr N1 74.00(7) . . ?
N10 Zr N1 87.26(9) . . ?
O3 Zr N4 98.62(7) . . ?
O2 Zr N4 73.13(7) . . ?
O1 Zr N4 84.12(7) . . ?
N10 Zr N4 159.20(8) . . ?
N1 Zr N4 73.07(7) . . ?
C1 O1 Zr 146.01(15) . . ?
C21 O2 Zr 147.92(17) . . ?
C41 O3 Zr 160.58(16) . . ?
N2 N1 C7 103.5(2) . . ?
N2 N1 Zr 122.25(15) . . ?
C7 N1 Zr 124.28(17) . . ?
N3 N2 N1 115.6(2) . . ?
N3 N2 C2 120.1(2) . . ?
N1 N2 C2 124.1(2) . . ?
N2 N3 C12 103.7(2) . . ?
C27 N4 N5 103.1(2) . . ?
C27 N4 Zr 127.53(16) . . ?
N5 N4 Zr 121.25(16) . . ?
N6 N5 N4 115.5(2) . . ?
N6 N5 C22 119.4(2) . . ?
N4 N5 C22 124.4(2) . . ?
N5 N6 C32 104.1(2) . . ?
N8 N7 C47 102.4(2) . . ?
N7 N8 N9 117.5(2) . . ?
N7 N8 C42 120.8(2) . . ?
N9 N8 C42 120.9(2) . . ?
N8 N9 C52 102.4(2) . . ?
C62 N10 C61 109.7(2) . . ?
C62 N10 Zr 125.33(19) . . ?
C61 N10 Zr 124.9(2) . . ?
O1 C1 C2 121.1(2) . . ?
O1 C1 C6 120.8(2) . . ?
C2 C1 C6 118.1(2) . . ?
C3 C2 C1 121.9(2) . . ?
C3 C2 N2 116.9(2) . . ?
C1 C2 N2 121.1(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3B 119.9 . . ?
C2 C3 H3B 119.9 . . ?
C3 C4 C5 117.7(2) . . ?
C3 C4 C13 121.8(2) . . ?
C5 C4 C13 120.5(2) . . ?
C6 C5 C4 123.8(2) . . ?
C6 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
C5 C6 C1 117.9(2) . . ?
C5 C6 C17 121.3(2) . . ?
C1 C6 C17 120.8(2) . . ?
N1 C7 C12 108.0(3) . . ?
N1 C7 C8 130.5(3) . . ?
C12 C7 C8 121.5(3) . . ?
C9 C8 C7 116.4(4) . . ?
C9 C8 H8A 121.8 . . ?
C7 C8 H8A 121.8 . . ?
C8 C9 C10 122.0(4) . . ?
C8 C9 H9B 119.0 . . ?
C10 C9 H9B 119.0 . . ?
C11 C10 C9 122.5(3) . . ?
C11 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
C10 C11 C12 116.4(4) . . ?
C10 C11 H11A 121.8 . . ?
C12 C11 H11A 121.8 . . ?
N3 C12 C7 109.1(2) . . ?
N3 C12 C11 129.8(3) . . ?
C7 C12 C11 121.1(3) . . ?
C15' C13 C14' 117.1(12) . . ?
C15' C13 C16 54.7(9) . . ?
C14' C13 C16 140.9(7) . . ?
C15' C13 C14 132.6(6) . . ?
C14' C13 C14 42.8(9) . . ?
C16 C13 C14 110.0(3) . . ?
C15' C13 C4 114.3(6) . . ?
C14' C13 C4 107.7(6) . . ?
C16 C13 C4 109.8(2) . . ?
C14 C13 C4 113.1(3) . . ?
C15' C13 C15 54.3(9) . . ?
C14' C13 C15 69.4(10) . . ?
C16 C13 C15 107.9(3) . . ?
C14 C13 C15 107.5(3) . . ?
C4 C13 C15 108.4(2) . . ?
C15' C13 C16' 107.5(11) . . ?
C14' C13 C16' 105.8(11) . . ?
C16 C13 C16' 54.9(7) . . ?
C14 C13 C16' 63.1(7) . . ?
C4 C13 C16' 103.3(5) . . ?
C15 C13 C16' 147.9(5) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14E 98.0 . . ?
H14A C14 H14E 37.0 . . ?
H14B C14 H14E 81.4 . . ?
H14C C14 H14E 143.9 . . ?
C13 C14 H14F 91.4 . . ?
H14A C14 H14F 50.8 . . ?
H14B C14 H14F 156.2 . . ?
H14C C14 H14F 71.9 . . ?
H14E C14 H14F 84.8 . . ?
C13 C14 H16F 95.2 . . ?
H14A C14 H16F 152.4 . . ?
H14B C14 H16F 72.0 . . ?
H14C C14 H16F 48.2 . . ?
H14E C14 H16F 153.1 . . ?
H14F C14 H16F 118.4 . . ?
C13 C14' H14A 131.8 . . ?
C13 C14' H14D 109.7 . . ?
H14A C14' H14D 116.7 . . ?
C13 C14' H14E 109.5 . . ?
H14A C14' H14E 43.0 . . ?
H14D C14' H14E 109.5 . . ?
C13 C14' H14F 109.3 . . ?
H14A C14' H14F 67.3 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13 C14' H15B 89.0 . . ?
H14A C14' H15B 128.2 . . ?
H14D C14' H15B 54.8 . . ?
H14E C14' H15B 159.9 . . ?
H14F C14' H15B 69.9 . . ?
C13 C15 H14D 80.6 . . ?
C13 C15 H15A 109.5 . . ?
H14D C15 H15A 74.6 . . ?
C13 C15 H15B 109.5 . . ?
H14D C15 H15B 57.2 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.4 . . ?
H14D C15 H15C 166.2 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15D 94.0 . . ?
H14D C15 H15D 162.2 . . ?
H15A C15 H15D 91.5 . . ?
H15B C15 H15D 139.9 . . ?
H15C C15 H15D 30.5 . . ?
C13 C15' H15C 114.9 . . ?
C13 C15' H15D 109.8 . . ?
H15C C15' H15D 28.8 . . ?
C13 C15' H15E 109.5 . . ?
H15C C15' H15E 81.5 . . ?
H15D C15' H15E 109.5 . . ?
C13 C15' H15F 109.1 . . ?
H15C C15' H15F 127.6 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C13 C15' H16A 110.1 . . ?
H15C C15' H16A 135.0 . . ?
H15D C15' H16A 128.7 . . ?
H15E C15' H16A 86.0 . . ?
H15F C15' H16A 25.4 . . ?
C13 C16 H15F 91.3 . . ?
C13 C16 H16A 109.5 . . ?
H15F C16 H16A 22.4 . . ?
C13 C16 H16B 109.4 . . ?
H15F C16 H16B 129.7 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H15F C16 H16C 105.4 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C16 H16E 109.0 . . ?
H15F C16 H16E 157.4 . . ?
H16A C16 H16E 141.4 . . ?
H16B C16 H16E 53.5 . . ?
H16C C16 H16E 59.2 . . ?
C13 C16' H16B 82.4 . . ?
C13 C16' H16C 82.6 . . ?
H16B C16' H16C 65.2 . . ?
C13 C16' H16D 109.4 . . ?
H16B C16' H16D 147.6 . . ?
H16C C16' H16D 86.0 . . ?
C13 C16' H16E 109.2 . . ?
H16B C16' H16E 39.2 . . ?
H16C C16' H16E 44.9 . . ?
H16D C16' H16E 109.5 . . ?
C13 C16' H16F 109.8 . . ?
H16B C16' H16F 93.5 . . ?
H16C C16' H16F 154.3 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C20 C17 C18 107.0(2) . . ?
C20 C17 C19 107.4(2) . . ?
C18 C17 C19 109.9(2) . . ?
C20 C17 C6 111.7(2) . . ?
C18 C17 C6 109.3(2) . . ?
C19 C17 C6 111.4(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 C22 121.0(2) . . ?
O2 C21 C26 120.9(2) . . ?
C22 C21 C26 118.0(2) . . ?
C23 C22 C21 122.2(2) . . ?
C23 C22 N5 116.5(2) . . ?
C21 C22 N5 121.2(2) . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 117.3(2) . . ?
C23 C24 C33 120.5(3) . . ?
C25 C24 C33 122.2(3) . . ?
C26 C25 C24 124.1(2) . . ?
C26 C25 H25A 117.9 . . ?
C24 C25 H25A 117.9 . . ?
C25 C26 C21 117.9(2) . . ?
C25 C26 C37 120.9(2) . . ?
C21 C26 C37 121.2(2) . . ?
N4 C27 C32 108.5(2) . . ?
N4 C27 C28 130.8(2) . . ?
C32 C27 C28 120.7(2) . . ?
C29 C28 C27 116.9(2) . . ?
C29 C28 H28A 121.6 . . ?
C27 C28 H28A 121.6 . . ?
C28 C29 C30 122.5(3) . . ?
C28 C29 H29A 118.8 . . ?
C30 C29 H29A 118.8 . . ?
C31 C30 C29 121.8(3) . . ?
C31 C30 H30A 119.1 . . ?
C29 C30 H30A 119.1 . . ?
C30 C31 C32 116.7(3) . . ?
C30 C31 H31A 121.6 . . ?
C32 C31 H31A 121.6 . . ?
N6 C32 C27 108.8(2) . . ?
N6 C32 C31 129.8(3) . . ?
C27 C32 C31 121.4(3) . . ?
C36 C33 C35' 139.6(5) . . ?
C36 C33 C34 117.3(4) . . ?
C35' C33 C34 47.2(6) . . ?
C36 C33 C24 112.9(3) . . ?
C35' C33 C24 106.6(4) . . ?
C34 C33 C24 115.4(3) . . ?
C36 C33 C35 94.9(5) . . ?
C35' C33 C35 64.4(7) . . ?
C34 C33 C35 105.5(4) . . ?
C24 C33 C35 108.1(3) . . ?
C36 C33 C34' 80.0(6) . . ?
C35' C33 C34' 101.9(9) . . ?
C34 C33 C34' 54.9(6) . . ?
C24 C33 C34' 99.5(4) . . ?
C35 C33 C34' 151.7(4) . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.4 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34E 111.5 . . ?
H34A C34 H34E 138.2 . . ?
H34B C34 H34E 62.7 . . ?
H34C C34 H34E 48.9 . . ?
C33 C34 H35E 96.3 . . ?
H34A C34 H35E 33.3 . . ?
H34B C34 H35E 86.6 . . ?
H34C C34 H35E 141.9 . . ?
H34E C34 H35E 143.6 . . ?
C33 C34 H35F 90.7 . . ?
H34A C34 H35F 48.5 . . ?
H34B C34 H35F 155.5 . . ?
H34C C34 H35F 75.1 . . ?
H34E C34 H35F 123.6 . . ?
H35E C34 H35F 77.0 . . ?
C33 C34' H34B 75.8 . . ?
C33 C34' H34C 75.7 . . ?
H34B C34' H34C 64.6 . . ?
C33 C34' H34D 109.6 . . ?
H34B C34' H34D 163.6 . . ?
H34C C34' H34D 101.0 . . ?
C33 C34' H34E 109.6 . . ?
H34B C34' H34E 54.6 . . ?
H34C C34' H34E 41.0 . . ?
H34D C34' H34E 109.5 . . ?
C33 C34' H34F 109.2 . . ?
H34B C34' H34F 82.2 . . ?
H34C C34' H34F 144.6 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C33 C35 H35A 109.4 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C35 H35D 84.3 . . ?
H35A C35 H35D 100.5 . . ?
H35B C35 H35D 139.5 . . ?
H35C C35 H35D 32.4 . . ?
C33 C35' H34A 121.7 . . ?
C33 C35' H35C 99.2 . . ?
H34A C35' H35C 122.1 . . ?
C33 C35' H35D 109.3 . . ?
H34A C35' H35D 127.1 . . ?
H35C C35' H35D 29.0 . . ?
C33 C35' H35E 109.6 . . ?
H34A C35' H35E 42.2 . . ?
H35C C35' H35E 88.7 . . ?
H35D C35' H35E 109.5 . . ?
C33 C35' H35F 109.5 . . ?
H34A C35' H35F 67.3 . . ?
H35C C35' H35F 137.3 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C33 C36 H36A 109.4 . . ?
C33 C36 H36B 109.6 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 C37 C38 111.8(2) . . ?
C26 C37 C40 110.6(2) . . ?
C38 C37 C40 106.6(2) . . ?
C26 C37 C39 109.4(2) . . ?
C38 C37 C39 107.4(2) . . ?
C40 C37 C39 111.0(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C42 120.0(2) . . ?
O3 C41 C46 123.1(2) . . ?
C42 C41 C46 116.9(2) . . ?
C43 C42 C41 123.1(2) . . ?
C43 C42 N8 117.0(2) . . ?
C41 C42 N8 119.7(2) . . ?
C44 C43 C42 120.4(2) . . ?
C44 C43 H43A 119.8 . . ?
C42 C43 H43A 119.8 . . ?
C45 C44 C43 116.8(2) . . ?
C45 C44 C53 122.9(2) . . ?
C43 C44 C53 120.4(3) . . ?
C44 C45 C46 124.4(2) . . ?
C44 C45 H45A 117.8 . . ?
C46 C45 H45A 117.8 . . ?
C45 C46 C41 118.0(2) . . ?
C45 C46 C57 121.0(2) . . ?
C41 C46 C57 121.0(2) . . ?
N7 C47 C48 130.0(3) . . ?
N7 C47 C52 108.6(2) . . ?
C48 C47 C52 121.4(3) . . ?
C49 C48 C47 116.5(3) . . ?
C49 C48 H48A 121.7 . . ?
C47 C48 H48A 121.7 . . ?
C48 C49 C50 122.3(3) . . ?
C48 C49 H49A 118.8 . . ?
C50 C49 H49A 118.8 . . ?
C51 C50 C49 122.5(3) . . ?
C51 C50 H50A 118.8 . . ?
C49 C50 H50A 118.8 . . ?
C50 C51 C52 116.6(3) . . ?
C50 C51 H51A 121.7 . . ?
C52 C51 H51A 121.7 . . ?
N9 C52 C47 109.2(2) . . ?
N9 C52 C51 130.2(3) . . ?
C47 C52 C51 120.6(3) . . ?
C55 C53 C54 109.4(3) . . ?
C55 C53 C44 109.6(3) . . ?
C54 C53 C44 112.5(3) . . ?
C55 C53 C55' 66.5(9) . . ?
C54 C53 C55' 134.1(7) . . ?
C44 C53 C55' 111.6(8) . . ?
C55 C53 C56 111.1(4) . . ?
C54 C53 C56 105.1(3) . . ?
C44 C53 C56 109.1(2) . . ?
C55' C53 C56 47.0(8) . . ?
C55 C53 H56C 148.5 . . ?
C54 C53 H56C 80.8 . . ?
C44 C53 H56C 92.4 . . ?
C55' C53 H56C 84.9 . . ?
C56 C53 H56C 38.2 . . ?
C53 C54 H54A 109.4 . . ?
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 H55D 109.8 . . ?
C53 C55 H55E 109.7 . . ?
H55D C55 H55E 109.5 . . ?
C53 C55 H55F 109.0 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
C53 C55 H55A 92.1 . . ?
H55D C55 H55A 145.6 . . ?
H55E C55 H55A 86.2 . . ?
H55F C55 H55A 36.5 . . ?
C56 C55' C53 66.6(11) . . ?
C56 C55' H55F 146.6 . . ?
C53 C55' H55F 80.4 . . ?
C56 C55' H55A 176.7 . . ?
C53 C55' H55A 110.1 . . ?
H55F C55' H55A 30.2 . . ?
C56 C55' H55B 72.2 . . ?
C53 C55' H55B 109.1 . . ?
H55F C55' H55B 126.8 . . ?
H55A C55' H55B 109.5 . . ?
C56 C55' H55C 72.2 . . ?
C53 C55' H55C 109.1 . . ?
H55F C55' H55C 116.3 . . ?
H55A C55' H55C 109.5 . . ?
H55B C55' H55C 109.5 . . ?
C55' C56 C53 66.4(12) . . ?
C55' C56 H55B 43.7 . . ?
C53 C56 H55B 92.1 . . ?
C55' C56 H55C 43.8 . . ?
C53 C56 H55C 92.1 . . ?
H55B C56 H55C 72.8 . . ?
C55' C56 H56A 109.3 . . ?
C53 C56 H56A 118.0 . . ?
H55B C56 H56A 65.9 . . ?
H55C C56 H56A 128.6 . . ?
C55' C56 H56B 109.7 . . ?
C53 C56 H56B 130.9 . . ?
H55B C56 H56B 119.2 . . ?
H55C C56 H56B 66.2 . . ?
H56A C56 H56B 109.5 . . ?
C55' C56 H56C 109.4 . . ?
C53 C56 H56C 43.5 . . ?
H55B C56 H56C 129.8 . . ?
H55C C56 H56C 120.4 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C46 C57 C60 112.4(2) . . ?
C46 C57 C58 111.1(2) . . ?
C60 C57 C58 106.7(3) . . ?
C46 C57 C59 108.5(2) . . ?
C60 C57 C59 107.3(2) . . ?
C58 C57 C59 110.8(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N10 C61 H61A 109.5 . . ?
N10 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N10 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N10 C62 H62A 109.5 . . ?
N10 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N10 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1S C2S C3S 110.9(5) . . ?
C1S C2S H2SA 109.5 . . ?
C3S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C3S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 108.0 . . ?
C4S C3S C2S 114.0(5) . . ?
C4S C3S H3SA 108.8 . . ?
C2S C3S H3SA 108.8 . . ?
C4S C3S H3SB 108.8 . . ?
C2S C3S H3SB 108.8 . . ?
H3SA C3S H3SB 107.7 . . ?
C3S C4S C5S 115.5(5) . . ?
C3S C4S H4SA 108.4 . . ?
C5S C4S H4SA 108.4 . . ?
C3S C4S H4SB 108.4 . . ?
C5S C4S H4SB 108.4 . . ?
H4SA C4S H4SB 107.5 . . ?
C6S C5S C4S 118.3(6) . . ?
C6S C5S H5SA 107.7 . . ?
C4S C5S H5SA 107.7 . . ?
C6S C5S H5SB 107.7 . . ?
C4S C5S H5SB 107.7 . . ?
H5SA C5S H5SB 107.1 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zr O1 C1 154.5(3) . . . . ?
O2 Zr O1 C1 27.0(4) . . . . ?
N10 Zr O1 C1 -102.6(3) . . . . ?
N1 Zr O1 C1 -17.5(3) . . . . ?
N4 Zr O1 C1 56.5(3) . . . . ?
O3 Zr O2 C21 -107.2(3) . . . . ?
O1 Zr O2 C21 20.0(4) . . . . ?
N10 Zr O2 C21 149.2(3) . . . . ?
N1 Zr O2 C21 62.5(3) . . . . ?
N4 Zr O2 C21 -10.8(3) . . . . ?
O2 Zr O3 C41 129.5(5) . . . . ?
O1 Zr O3 C41 -29.8(5) . . . . ?
N10 Zr O3 C41 -128.7(5) . . . . ?
N1 Zr O3 C41 11.7(7) . . . . ?
N4 Zr O3 C41 55.3(5) . . . . ?
O3 Zr N1 N2 -9.9(5) . . . . ?
O2 Zr N1 N2 -128.7(2) . . . . ?
O1 Zr N1 N2 33.22(19) . . . . ?
N10 Zr N1 N2 131.4(2) . . . . ?
N4 Zr N1 N2 -55.40(19) . . . . ?
O3 Zr N1 C7 129.8(4) . . . . ?
O2 Zr N1 C7 11.0(2) . . . . ?
O1 Zr N1 C7 172.9(3) . . . . ?
N10 Zr N1 C7 -88.8(2) . . . . ?
N4 Zr N1 C7 84.3(2) . . . . ?
C7 N1 N2 N3 -2.4(3) . . . . ?
Zr N1 N2 N3 144.31(19) . . . . ?
C7 N1 N2 C2 171.9(2) . . . . ?
Zr N1 N2 C2 -41.5(3) . . . . ?
N1 N2 N3 C12 1.0(3) . . . . ?
C2 N2 N3 C12 -173.5(2) . . . . ?
O3 Zr N4 C27 -89.3(2) . . . . ?
O2 Zr N4 C27 174.2(2) . . . . ?
O1 Zr N4 C27 7.28(19) . . . . ?
N10 Zr N4 C27 101.9(3) . . . . ?
N1 Zr N4 C27 82.3(2) . . . . ?
O3 Zr N4 N5 127.48(17) . . . . ?
O2 Zr N4 N5 30.96(16) . . . . ?
O1 Zr N4 N5 -135.93(17) . . . . ?
N10 Zr N4 N5 -41.3(3) . . . . ?
N1 Zr N4 N5 -60.90(17) . . . . ?
C27 N4 N5 N6 -1.6(3) . . . . ?
Zr N4 N5 N6 149.26(18) . . . . ?
C27 N4 N5 C22 168.9(2) . . . . ?
Zr N4 N5 C22 -40.3(3) . . . . ?
N4 N5 N6 C32 0.9(3) . . . . ?
C22 N5 N6 C32 -170.0(2) . . . . ?
C47 N7 N8 N9 0.7(3) . . . . ?
C47 N7 N8 C42 169.8(2) . . . . ?
N7 N8 N9 C52 -0.4(3) . . . . ?
C42 N8 N9 C52 -169.5(2) . . . . ?
O3 Zr N10 C62 -57.6(2) . . . . ?
O2 Zr N10 C62 43.5(2) . . . . ?
O1 Zr N10 C62 -156.7(2) . . . . ?
N1 Zr N10 C62 129.8(2) . . . . ?
N4 Zr N10 C62 111.1(3) . . . . ?
O3 Zr N10 C61 119.8(2) . . . . ?
O2 Zr N10 C61 -139.1(2) . . . . ?
O1 Zr N10 C61 20.7(2) . . . . ?
N1 Zr N10 C61 -52.8(2) . . . . ?
N4 Zr N10 C61 -71.5(3) . . . . ?
Zr O1 C1 C2 2.2(4) . . . . ?
Zr O1 C1 C6 -175.2(2) . . . . ?
O1 C1 C2 C3 -172.5(2) . . . . ?
C6 C1 C2 C3 5.0(4) . . . . ?
O1 C1 C2 N2 6.4(4) . . . . ?
C6 C1 C2 N2 -176.1(2) . . . . ?
N3 N2 C2 C3 10.1(4) . . . . ?
N1 N2 C2 C3 -163.9(2) . . . . ?
N3 N2 C2 C1 -168.8(2) . . . . ?
N1 N2 C2 C1 17.2(4) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
N2 C2 C3 C4 180.0(2) . . . . ?
C2 C3 C4 C5 -2.5(4) . . . . ?
C2 C3 C4 C13 178.2(2) . . . . ?
C3 C4 C5 C6 2.1(4) . . . . ?
C13 C4 C5 C6 -178.5(2) . . . . ?
C4 C5 C6 C1 1.8(4) . . . . ?
C4 C5 C6 C17 -177.1(2) . . . . ?
O1 C1 C6 C5 172.3(2) . . . . ?
C2 C1 C6 C5 -5.3(4) . . . . ?
O1 C1 C6 C17 -8.8(4) . . . . ?
C2 C1 C6 C17 173.7(2) . . . . ?
N2 N1 C7 C12 2.7(3) . . . . ?
Zr N1 C7 C12 -143.1(2) . . . . ?
N2 N1 C7 C8 -177.3(3) . . . . ?
Zr N1 C7 C8 36.9(4) . . . . ?
N1 C7 C8 C9 -177.5(3) . . . . ?
C12 C7 C8 C9 2.5(5) . . . . ?
C7 C8 C9 C10 0.8(6) . . . . ?
C8 C9 C10 C11 -2.8(7) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
N2 N3 C12 C7 0.9(3) . . . . ?
N2 N3 C12 C11 -177.3(3) . . . . ?
N1 C7 C12 N3 -2.3(3) . . . . ?
C8 C7 C12 N3 177.7(3) . . . . ?
N1 C7 C12 C11 176.0(3) . . . . ?
C8 C7 C12 C11 -4.0(5) . . . . ?
C10 C11 C12 N3 180.0(4) . . . . ?
C10 C11 C12 C7 2.0(6) . . . . ?
C3 C4 C13 C15' 178.1(10) . . . . ?
C5 C4 C13 C15' -1.2(11) . . . . ?
C3 C4 C13 C14' 46.2(11) . . . . ?
C5 C4 C13 C14' -133.1(11) . . . . ?
C3 C4 C13 C16 -122.6(3) . . . . ?
C5 C4 C13 C16 58.0(4) . . . . ?
C3 C4 C13 C14 0.7(4) . . . . ?
C5 C4 C13 C14 -178.6(3) . . . . ?
C3 C4 C13 C15 119.7(3) . . . . ?
C5 C4 C13 C15 -59.6(3) . . . . ?
C3 C4 C13 C16' -65.5(7) . . . . ?
C5 C4 C13 C16' 115.2(7) . . . . ?
C5 C6 C17 C20 3.5(3) . . . . ?
C1 C6 C17 C20 -175.4(2) . . . . ?
C5 C6 C17 C18 121.8(3) . . . . ?
C1 C6 C17 C18 -57.1(3) . . . . ?
C5 C6 C17 C19 -116.6(3) . . . . ?
C1 C6 C17 C19 64.5(3) . . . . ?
Zr O2 C21 C22 -7.1(5) . . . . ?
Zr O2 C21 C26 174.2(2) . . . . ?
O2 C21 C22 C23 -172.8(2) . . . . ?
C26 C21 C22 C23 5.9(4) . . . . ?
O2 C21 C22 N5 11.1(4) . . . . ?
C26 C21 C22 N5 -170.2(2) . . . . ?
N6 N5 C22 C23 9.7(4) . . . . ?
N4 N5 C22 C23 -160.4(2) . . . . ?
N6 N5 C22 C21 -174.0(2) . . . . ?
N4 N5 C22 C21 15.9(4) . . . . ?
C21 C22 C23 C24 -1.8(4) . . . . ?
N5 C22 C23 C24 174.5(2) . . . . ?
C22 C23 C24 C25 -2.7(4) . . . . ?
C22 C23 C24 C33 179.7(3) . . . . ?
C23 C24 C25 C26 3.2(4) . . . . ?
C33 C24 C25 C26 -179.3(3) . . . . ?
C24 C25 C26 C21 0.9(4) . . . . ?
C24 C25 C26 C37 -179.2(3) . . . . ?
O2 C21 C26 C25 173.4(2) . . . . ?
C22 C21 C26 C25 -5.3(4) . . . . ?
O2 C21 C26 C37 -6.5(4) . . . . ?
C22 C21 C26 C37 174.8(2) . . . . ?
N5 N4 C27 C32 1.5(3) . . . . ?
Zr N4 C27 C32 -146.79(18) . . . . ?
N5 N4 C27 C28 -176.8(3) . . . . ?
Zr N4 C27 C28 34.9(4) . . . . ?
N4 C27 C28 C29 -179.4(3) . . . . ?
C32 C27 C28 C29 2.5(4) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
N5 N6 C32 C27 0.1(3) . . . . ?
N5 N6 C32 C31 179.8(3) . . . . ?
N4 C27 C32 N6 -1.1(3) . . . . ?
C28 C27 C32 N6 177.4(2) . . . . ?
N4 C27 C32 C31 179.2(3) . . . . ?
C28 C27 C32 C31 -2.3(4) . . . . ?
C30 C31 C32 N6 -179.0(3) . . . . ?
C30 C31 C32 C27 0.6(5) . . . . ?
C23 C24 C33 C36 -40.3(6) . . . . ?
C25 C24 C33 C36 142.2(5) . . . . ?
C23 C24 C33 C35' 131.0(8) . . . . ?
C25 C24 C33 C35' -46.4(8) . . . . ?
C23 C24 C33 C34 -179.0(4) . . . . ?
C25 C24 C33 C34 3.5(5) . . . . ?
C23 C24 C33 C35 63.2(4) . . . . ?
C25 C24 C33 C35 -114.2(4) . . . . ?
C23 C24 C33 C34' -123.5(6) . . . . ?
C25 C24 C33 C34' 59.1(6) . . . . ?
C25 C26 C37 C38 7.6(4) . . . . ?
C21 C26 C37 C38 -172.5(3) . . . . ?
C25 C26 C37 C40 126.2(3) . . . . ?
C21 C26 C37 C40 -53.9(3) . . . . ?
C25 C26 C37 C39 -111.2(3) . . . . ?
C21 C26 C37 C39 68.7(3) . . . . ?
Zr O3 C41 C42 -60.2(6) . . . . ?
Zr O3 C41 C46 119.3(5) . . . . ?
O3 C41 C42 C43 171.8(2) . . . . ?
C46 C41 C42 C43 -7.7(4) . . . . ?
O3 C41 C42 N8 -12.2(3) . . . . ?
C46 C41 C42 N8 168.2(2) . . . . ?
N7 N8 C42 C43 -45.2(3) . . . . ?
N9 N8 C42 C43 123.5(3) . . . . ?
N7 N8 C42 C41 138.6(2) . . . . ?
N9 N8 C42 C41 -52.7(3) . . . . ?
C41 C42 C43 C44 2.2(4) . . . . ?
N8 C42 C43 C44 -173.9(2) . . . . ?
C42 C43 C44 C45 3.3(4) . . . . ?
C42 C43 C44 C53 -176.9(2) . . . . ?
C43 C44 C45 C46 -3.1(4) . . . . ?
C53 C44 C45 C46 177.2(3) . . . . ?
C44 C45 C46 C41 -2.5(4) . . . . ?
C44 C45 C46 C57 174.1(3) . . . . ?
O3 C41 C46 C45 -171.9(2) . . . . ?
C42 C41 C46 C45 7.6(3) . . . . ?
O3 C41 C46 C57 11.5(4) . . . . ?
C42 C41 C46 C57 -169.0(2) . . . . ?
N8 N7 C47 C48 179.7(3) . . . . ?
N8 N7 C47 C52 -0.7(3) . . . . ?
N7 C47 C48 C49 177.9(3) . . . . ?
C52 C47 C48 C49 -1.8(4) . . . . ?
C47 C48 C49 C50 1.2(5) . . . . ?
C48 C49 C50 C51 -0.2(5) . . . . ?
C49 C50 C51 C52 -0.3(5) . . . . ?
N8 N9 C52 C47 -0.1(3) . . . . ?
N8 N9 C52 C51 178.7(3) . . . . ?
N7 C47 C52 N9 0.5(3) . . . . ?
C48 C47 C52 N9 -179.8(2) . . . . ?
N7 C47 C52 C51 -178.4(2) . . . . ?
C48 C47 C52 C51 1.3(4) . . . . ?
C50 C51 C52 N9 -178.8(3) . . . . ?
C50 C51 C52 C47 -0.2(4) . . . . ?
C45 C44 C53 C55 -110.2(4) . . . . ?
C43 C44 C53 C55 70.1(4) . . . . ?
C45 C44 C53 C54 11.7(4) . . . . ?
C43 C44 C53 C54 -168.0(3) . . . . ?
C45 C44 C53 C55' 178.2(9) . . . . ?
C43 C44 C53 C55' -1.5(10) . . . . ?
C45 C44 C53 C56 128.0(3) . . . . ?
C43 C44 C53 C56 -51.8(4) . . . . ?
C55 C53 C55' C56 160.8(10) . . . . ?
C54 C53 C55' C56 66.1(15) . . . . ?
C44 C53 C55' C56 -96.4(7) . . . . ?
C55 C53 C56 C55' -18.9(11) . . . . ?
C54 C53 C56 C55' -137.1(11) . . . . ?
C44 C53 C56 C55' 102.1(11) . . . . ?
C45 C46 C57 C60 -1.8(4) . . . . ?
C41 C46 C57 C60 174.7(3) . . . . ?
C45 C46 C57 C58 117.6(3) . . . . ?
C41 C46 C57 C58 -65.9(3) . . . . ?
C45 C46 C57 C59 -120.3(3) . . . . ?
C41 C46 C57 C59 56.2(3) . . . . ?
C1S C2S C3S C4S -179.6(5) . . . . ?
C2S C3S C4S C5S 179.2(5) . . . . ?
C3S C4S C5S C6S -66.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.847
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 1023649'
