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

#######################################################################
#
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#                                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.
#
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#  fide research purposes only. It may contain copyright material
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#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
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data_Zr2(1)2(OiPr)2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H114 N2 O8 Zr2'
_chemical_formula_weight         1414.17

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

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

_cell_length_a                   10.2690(2)
_cell_length_b                   13.0450(3)
_cell_length_c                   18.1870(4)
_cell_angle_alpha                83.0580(10)
_cell_angle_beta                 85.0540(10)
_cell_angle_gamma                69.3200(10)
_cell_volume                     2260.14(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    131402
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9078
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_process_details   'multi-scan Sortav (Blessing 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'nonius kappa ccd'
_diffrn_measurement_method       ccd
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10318
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         27.53
_reflns_number_total             10318
_reflns_number_gt                8361
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_structure_solution    
;
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
 (1999) J. Appl. Cryst. 32, 115-119.
;
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'

_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)+(0.0735P)²+1.9333P] 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         10318
_refine_ls_number_parameters     471
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.005
_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 1.07883(3) 0.01611(2) 0.405982(14) 0.02243(10) Uani 1 1 d . . .
O1 O 1.27454(19) -0.06198(17) 0.42017(11) 0.0296(4) Uani 1 1 d . . .
O2 O 1.05436(19) -0.06882(16) 0.32825(10) 0.0262(4) Uani 1 1 d . . .
O3 O 1.10912(19) 0.15005(16) 0.35218(10) 0.0260(4) Uani 1 1 d . . .
O4 O 0.99142(18) 0.09403(15) 0.50736(10) 0.0234(4) Uani 1 1 d . . .
N1 N 0.8438(2) 0.12819(19) 0.36755(12) 0.0237(5) Uani 1 1 d . . .
C1 C 1.4204(8) -0.1228(6) 0.4223(5) 0.0364(16) Uani 0.60 1 d PD A 1
H1 H 1.4481 -0.1233 0.4738 0.044 Uiso 0.60 1 calc PR A 1
C2 C 1.452(3) -0.2416(10) 0.4087(15) 0.046(3) Uani 0.60 1 d PDU A 1
H2A H 1.3975 -0.2742 0.4446 0.068 Uiso 0.60 1 calc PR A 1
H2B H 1.5515 -0.2827 0.4143 0.068 Uiso 0.60 1 calc PR A 1
H2C H 1.4274 -0.2447 0.3583 0.068 Uiso 0.60 1 calc PR A 1
C3 C 1.5023(6) -0.0663(5) 0.3710(5) 0.0512(16) Uani 0.60 1 d PD A 1
H3A H 1.4823 0.0082 0.3849 0.077 Uiso 0.60 1 calc PR A 1
H3B H 1.4758 -0.0621 0.3199 0.077 Uiso 0.60 1 calc PR A 1
H3C H 1.6021 -0.1082 0.3746 0.077 Uiso 0.60 1 calc PR A 1
C4 C 0.9683(3) -0.0678(2) 0.27505(15) 0.0255(6) Uani 1 1 d . A .
C5 C 0.8265(3) -0.0085(2) 0.28583(15) 0.0265(6) Uani 1 1 d . . .
C6 C 0.7358(3) 0.0068(2) 0.22953(16) 0.0282(6) Uani 1 1 d . A .
H6 H 0.6396 0.0476 0.2374 0.034 Uiso 1 1 calc R . .
C7 C 0.7835(3) -0.0367(3) 0.16191(16) 0.0320(6) Uani 1 1 d . . .
C8 C 0.9244(3) -0.0999(3) 0.15446(16) 0.0329(6) Uani 1 1 d . A .
H8 H 0.9576 -0.1322 0.1093 0.040 Uiso 1 1 calc R . .
C9 C 1.0200(3) -0.1187(2) 0.20921(16) 0.0286(6) Uani 1 1 d . . .
C10 C 1.1750(3) -0.1893(3) 0.19746(17) 0.0339(7) Uani 1 1 d . A .
C11 C 1.2165(3) -0.2841(3) 0.2600(2) 0.0400(7) Uani 1 1 d . . .
H11A H 1.1983 -0.2537 0.3081 0.060 Uiso 1 1 calc R A .
H11B H 1.3159 -0.3271 0.2537 0.060 Uiso 1 1 calc R . .
H11C H 1.1617 -0.3317 0.2580 0.060 Uiso 1 1 calc R . .
C12 C 1.2670(3) -0.1178(3) 0.1977(2) 0.0419(8) Uani 1 1 d . . .
H12A H 1.2494 -0.0835 0.2443 0.063 Uiso 1 1 calc R A .
H12B H 1.2445 -0.0603 0.1560 0.063 Uiso 1 1 calc R . .
H12C H 1.3654 -0.1641 0.1929 0.063 Uiso 1 1 calc R . .
C13 C 1.2049(4) -0.2417(3) 0.1241(2) 0.0509(9) Uani 1 1 d . . .
H13A H 1.3042 -0.2856 0.1190 0.076 Uiso 1 1 calc R A .
H13B H 1.1802 -0.1837 0.0828 0.076 Uiso 1 1 calc R . .
H13C H 1.1495 -0.2892 0.1234 0.076 Uiso 1 1 calc R . .
C14 C 0.6845(3) -0.0104(3) 0.09839(17) 0.0380(7) Uani 1 1 d D A .
C15 C 0.7625(6) -0.0606(5) 0.0271(3) 0.0442(14) Uani 0.60 1 d PD A 1
H15A H 0.8368 -0.0306 0.0118 0.066 Uiso 0.60 1 calc PR A 1
H15B H 0.6969 -0.0419 -0.0126 0.066 Uiso 0.60 1 calc PR A 1
H15C H 0.8030 -0.1408 0.0370 0.066 Uiso 0.60 1 calc PR A 1
C16 C 0.5688(6) -0.0540(5) 0.1232(3) 0.0426(13) Uani 0.60 1 d PD A 1
H16A H 0.5043 -0.0377 0.0832 0.064 Uiso 0.60 1 calc PR A 1
H16B H 0.5187 -0.0189 0.1670 0.064 Uiso 0.60 1 calc PR A 1
H16C H 0.6081 -0.1339 0.1356 0.064 Uiso 0.60 1 calc PR A 1
C17 C 0.6261(7) 0.1163(5) 0.0804(3) 0.0476(14) Uani 0.60 1 d PD A 1
H17A H 0.7029 0.1430 0.0641 0.071 Uiso 0.60 1 calc PR A 1
H17B H 0.5783 0.1507 0.1248 0.071 Uiso 0.60 1 calc PR A 1
H17C H 0.5601 0.1353 0.0408 0.071 Uiso 0.60 1 calc PR A 1
C18 C 0.7733(3) 0.0483(2) 0.35546(16) 0.0259(6) Uani 1 1 d . A .
H18A H 0.7879 -0.0080 0.3986 0.031 Uiso 1 1 calc R . .
H18B H 0.6718 0.0884 0.3527 0.031 Uiso 1 1 calc R . .
C19 C 0.8495(3) 0.1962(2) 0.29549(15) 0.0280(6) Uani 1 1 d . A .
H19A H 0.9051 0.1465 0.2584 0.034 Uiso 1 1 calc R . .
H19B H 0.7538 0.2312 0.2779 0.034 Uiso 1 1 calc R . .
C20 C 0.9101(3) 0.2838(2) 0.29873(15) 0.0267(6) Uani 1 1 d . . .
C21 C 1.0455(3) 0.2553(2) 0.32357(15) 0.0255(5) Uani 1 1 d . A .
C22 C 1.1107(3) 0.3345(2) 0.31702(16) 0.0273(6) Uani 1 1 d . . .
C23 C 1.0321(3) 0.4420(2) 0.28970(17) 0.0311(6) Uani 1 1 d . A .
H23 H 1.0748 0.4964 0.2855 0.037 Uiso 1 1 calc R . .
C24 C 0.8948(3) 0.4741(2) 0.26818(16) 0.0299(6) Uani 1 1 d . . .
C25 C 0.8361(3) 0.3927(2) 0.27220(16) 0.0295(6) Uani 1 1 d . A .
H25 H 0.7439 0.4111 0.2567 0.035 Uiso 1 1 calc R . .
C26 C 1.2646(3) 0.3035(2) 0.33510(17) 0.0307(6) Uani 1 1 d . A .
C27 C 1.3554(3) 0.2173(3) 0.2842(2) 0.0412(8) Uani 1 1 d . . .
H27A H 1.4536 0.1970 0.2954 0.062 Uiso 1 1 calc R A .
H27B H 1.3425 0.2481 0.2324 0.062 Uiso 1 1 calc R . .
H27C H 1.3283 0.1519 0.2925 0.062 Uiso 1 1 calc R . .
C28 C 1.2855(3) 0.2591(3) 0.41654(18) 0.0383(7) Uani 1 1 d . . .
H28A H 1.3838 0.2395 0.4272 0.058 Uiso 1 1 calc R A .
H28B H 1.2584 0.1937 0.4266 0.058 Uiso 1 1 calc R . .
H28C H 1.2278 0.3158 0.4481 0.058 Uiso 1 1 calc R . .
C29 C 1.3142(3) 0.4033(3) 0.3217(2) 0.0397(7) Uani 1 1 d . . .
H29A H 1.4123 0.3801 0.3337 0.060 Uiso 1 1 calc R A .
H29B H 1.2577 0.4602 0.3533 0.060 Uiso 1 1 calc R . .
H29C H 1.3041 0.4330 0.2695 0.060 Uiso 1 1 calc R . .
C30 C 0.8185(3) 0.5931(3) 0.23743(18) 0.0363(7) Uani 1 1 d . A .
C31 C 0.8270(4) 0.6732(3) 0.2921(2) 0.0417(8) Uani 1 1 d . . .
H31A H 0.7779 0.7493 0.2723 0.063 Uiso 1 1 calc R A .
H31B H 0.9249 0.6629 0.2981 0.063 Uiso 1 1 calc R . .
H31C H 0.7836 0.6579 0.3403 0.063 Uiso 1 1 calc R . .
C32 C 0.6648(4) 0.6148(3) 0.2266(2) 0.0505(9) Uani 1 1 d . . .
H32A H 0.6197 0.6917 0.2070 0.076 Uiso 1 1 calc R A .
H32B H 0.6190 0.6006 0.2743 0.076 Uiso 1 1 calc R . .
H32C H 0.6570 0.5661 0.1915 0.076 Uiso 1 1 calc R . .
C33 C 0.8880(4) 0.6167(3) 0.1627(2) 0.0492(9) Uani 1 1 d . . .
H33A H 0.8396 0.6929 0.1427 0.074 Uiso 1 1 calc R A .
H33B H 0.8833 0.5663 0.1280 0.074 Uiso 1 1 calc R . .
H33C H 0.9857 0.6061 0.1694 0.074 Uiso 1 1 calc R . .
C34 C 0.7541(3) 0.2000(2) 0.42381(15) 0.0260(6) Uani 1 1 d . A .
H34A H 0.7217 0.1532 0.4627 0.031 Uiso 1 1 calc R . .
H34B H 0.6707 0.2528 0.3994 0.031 Uiso 1 1 calc R . .
C35 C 0.8225(3) 0.2643(2) 0.46093(15) 0.0270(6) Uani 1 1 d . . .
C36 C 0.7672(3) 0.3785(3) 0.45871(17) 0.0346(7) Uani 1 1 d . A .
H36 H 0.6884 0.4180 0.4302 0.041 Uiso 1 1 calc R . .
C37 C 0.8251(4) 0.4354(3) 0.49734(18) 0.0386(7) Uani 1 1 d . . .
H37 H 0.7879 0.5135 0.4942 0.046 Uiso 1 1 calc R A .
C38 C 0.9377(3) 0.3782(3) 0.54065(17) 0.0359(7) Uani 1 1 d . A .
H38 H 0.9769 0.4173 0.5676 0.043 Uiso 1 1 calc R . .
C39 C 0.9936(3) 0.2640(2) 0.54488(16) 0.0298(6) Uani 1 1 d . . .
H39 H 1.0704 0.2249 0.5749 0.036 Uiso 1 1 calc R A .
C40 C 0.9363(3) 0.2077(2) 0.50503(15) 0.0244(5) Uani 1 1 d . A .
C1' C 1.4135(13) -0.1079(11) 0.3897(6) 0.043(3) Uani 0.40 1 d PD A 2
H1' H 1.4168 -0.0815 0.3359 0.051 Uiso 0.40 1 calc PR A 2
C2' C 1.456(5) -0.2323(16) 0.399(3) 0.049(5) Uani 0.40 1 d PDU A 2
H2'1 H 1.4683 -0.2593 0.4510 0.073 Uiso 0.40 1 calc PR A 2
H2'2 H 1.5431 -0.2646 0.3699 0.073 Uiso 0.40 1 calc PR A 2
H2'3 H 1.3825 -0.2535 0.3803 0.073 Uiso 0.40 1 calc PR A 2
C3' C 1.5027(9) -0.0643(8) 0.4315(7) 0.056(3) Uani 0.40 1 d PD A 2
H3'1 H 1.4757 0.0155 0.4195 0.083 Uiso 0.40 1 calc PR A 2
H3'2 H 1.6012 -0.0997 0.4168 0.083 Uiso 0.40 1 calc PR A 2
H3'3 H 1.4885 -0.0807 0.4850 0.083 Uiso 0.40 1 calc PR A 2
C15' C 0.7361(12) 0.0490(10) 0.0330(5) 0.062(3) Uani 0.40 1 d PD A 2
H15D H 0.6729 0.0648 -0.0076 0.094 Uiso 0.40 1 calc PR A 2
H15E H 0.8297 0.0028 0.0168 0.094 Uiso 0.40 1 calc PR A 2
H15F H 0.7392 0.1182 0.0472 0.094 Uiso 0.40 1 calc PR A 2
C16' C 0.6707(14) -0.1182(8) 0.0739(7) 0.073(4) Uani 0.40 1 d PD A 2
H16D H 0.6354 -0.1565 0.1162 0.110 Uiso 0.40 1 calc PR A 2
H16E H 0.7623 -0.1667 0.0566 0.110 Uiso 0.40 1 calc PR A 2
H16F H 0.6059 -0.0983 0.0337 0.110 Uiso 0.40 1 calc PR A 2
C17' C 0.5313(9) 0.0602(11) 0.1201(6) 0.070(3) Uani 0.40 1 d PD A 2
H17D H 0.4968 0.0216 0.1626 0.104 Uiso 0.40 1 calc PR A 2
H17E H 0.4725 0.0715 0.0781 0.104 Uiso 0.40 1 calc PR A 2
H17F H 0.5284 0.1316 0.1333 0.104 Uiso 0.40 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O1 1.9295(19) . ?
Zr1 O2 1.9813(19) . ?
Zr1 O3 2.0063(19) . ?
Zr1 O4 2.1822(18) . ?
Zr1 O4 2.2488(18) 2_756 ?
Zr1 N1 2.450(2) . ?
O1 C1' 1.429(13) . ?
O1 C1 1.428(8) . ?
O2 C4 1.362(3) . ?
O3 C21 1.355(3) . ?
O4 C40 1.385(3) . ?
O4 Zr1 2.2488(18) 2_756 ?
N1 C34 1.494(3) . ?
N1 C19 1.500(4) . ?
N1 C18 1.509(3) . ?
C1 C3 1.503(8) . ?
C1 C2 1.514(11) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.395(4) . ?
C4 C9 1.411(4) . ?
C5 C6 1.393(4) . ?
C5 C18 1.507(4) . ?
C6 C7 1.394(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(4) . ?
C7 C14 1.532(4) . ?
C8 C9 1.398(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.543(4) . ?
C10 C13 1.531(4) . ?
C10 C11 1.541(5) . ?
C10 C12 1.546(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15' 1.501(9) . ?
C14 C16 1.504(6) . ?
C14 C17 1.550(6) . ?
C14 C15 1.551(6) . ?
C14 C17' 1.561(9) . ?
C14 C16' 1.581(9) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.491(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.402(4) . ?
C20 C21 1.406(4) . ?
C21 C22 1.405(4) . ?
C22 C23 1.402(4) . ?
C22 C26 1.541(4) . ?
C23 C24 1.398(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 C30 1.530(4) . ?
C25 H25 0.9500 . ?
C26 C28 1.528(4) . ?
C26 C27 1.533(4) . ?
C26 C29 1.544(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.528(5) . ?
C30 C33 1.530(5) . ?
C30 C31 1.555(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.513(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.392(4) . ?
C35 C40 1.401(4) . ?
C36 C37 1.381(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(4) . ?
C39 H39 0.9500 . ?
C1' C2' 1.517(14) . ?
C1' C3' 1.528(12) . ?
C1' H1' 1.0000 . ?
C2' H2'1 0.9800 . ?
C2' H2'2 0.9800 . ?
C2' H2'3 0.9800 . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 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
O1 Zr1 O2 98.25(8) . . ?
O1 Zr1 O3 93.95(8) . . ?
O2 Zr1 O3 105.94(8) . . ?
O1 Zr1 O4 106.77(8) . . ?
O2 Zr1 O4 146.31(7) . . ?
O3 Zr1 O4 94.65(7) . . ?
O1 Zr1 O4 94.25(7) . 2_756 ?
O2 Zr1 O4 89.45(7) . 2_756 ?
O3 Zr1 O4 161.31(7) . 2_756 ?
O4 Zr1 O4 66.89(8) . 2_756 ?
O1 Zr1 N1 170.12(8) . . ?
O2 Zr1 N1 78.81(7) . . ?
O3 Zr1 N1 77.98(7) . . ?
O4 Zr1 N1 79.82(7) . . ?
O4 Zr1 N1 95.14(7) 2_756 . ?
C1' O1 Zr1 149.7(5) . . ?
C1 O1 Zr1 173.6(4) . . ?
C4 O2 Zr1 143.77(17) . . ?
C21 O3 Zr1 144.84(17) . . ?
C40 O4 Zr1 119.82(15) . . ?
C40 O4 Zr1 122.31(15) . 2_756 ?
Zr1 O4 Zr1 113.11(8) . 2_756 ?
C34 N1 C19 109.9(2) . . ?
C34 N1 C18 106.34(19) . . ?
C19 N1 C18 108.2(2) . . ?
C34 N1 Zr1 115.02(16) . . ?
C19 N1 Zr1 110.85(15) . . ?
C18 N1 Zr1 106.20(15) . . ?
O1 C1 C3 110.9(6) . . ?
O1 C1 C2 111.2(13) . . ?
C3 C1 C2 113.4(12) . . ?
O1 C1 H1 107.0 . . ?
C3 C1 H1 107.0 . . ?
C2 C1 H1 107.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 C5 117.4(2) . . ?
O2 C4 C9 121.8(2) . . ?
C5 C4 C9 120.7(2) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 C18 119.6(2) . . ?
C4 C5 C18 120.1(2) . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 117.1(3) . . ?
C6 C7 C14 120.3(3) . . ?
C8 C7 C14 122.5(3) . . ?
C7 C8 C9 124.2(3) . . ?
C7 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
C8 C9 C4 116.6(3) . . ?
C8 C9 C10 121.7(3) . . ?
C4 C9 C10 121.7(3) . . ?
C13 C10 C11 107.1(3) . . ?
C13 C10 C9 112.3(3) . . ?
C11 C10 C9 109.5(2) . . ?
C13 C10 C12 108.2(3) . . ?
C11 C10 C12 109.6(3) . . ?
C9 C10 C12 110.1(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15' C14 C16 141.7(5) . . ?
C15' C14 C7 109.8(5) . . ?
C16 C14 C7 108.5(3) . . ?
C15' C14 C17 56.7(5) . . ?
C16 C14 C17 110.7(4) . . ?
C7 C14 C17 108.0(3) . . ?
C15' C14 C15 53.4(5) . . ?
C16 C14 C15 111.0(4) . . ?
C7 C14 C15 111.3(3) . . ?
C17 C14 C15 107.4(4) . . ?
C15' C14 C17' 109.0(7) . . ?
C16 C14 C17' 54.1(6) . . ?
C7 C14 C17' 113.3(4) . . ?
C17 C14 C17' 57.8(6) . . ?
C15 C14 C17' 135.4(5) . . ?
C15' C14 C16' 109.3(7) . . ?
C16 C14 C16' 54.5(6) . . ?
C7 C14 C16' 111.7(4) . . ?
C17 C14 C16' 140.3(5) . . ?
C15 C14 C16' 59.1(6) . . ?
C17' C14 C16' 103.4(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 N1 113.0(2) . . ?
C5 C18 H18A 109.0 . . ?
N1 C18 H18A 109.0 . . ?
C5 C18 H18B 109.0 . . ?
N1 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 N1 115.1(2) . . ?
C20 C19 H19A 108.5 . . ?
N1 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
N1 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C25 C20 C21 120.3(3) . . ?
C25 C20 C19 119.9(2) . . ?
C21 C20 C19 119.7(2) . . ?
O3 C21 C22 122.4(2) . . ?
O3 C21 C20 117.6(2) . . ?
C22 C21 C20 120.0(3) . . ?
C23 C22 C21 117.2(3) . . ?
C23 C22 C26 121.2(3) . . ?
C21 C22 C26 121.5(2) . . ?
C24 C23 C22 124.1(3) . . ?
C24 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
C25 C24 C23 117.0(3) . . ?
C25 C24 C30 122.6(3) . . ?
C23 C24 C30 120.3(3) . . ?
C24 C25 C20 121.3(3) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C28 C26 C27 110.8(3) . . ?
C28 C26 C22 110.4(2) . . ?
C27 C26 C22 108.9(2) . . ?
C28 C26 C29 107.3(3) . . ?
C27 C26 C29 107.4(3) . . ?
C22 C26 C29 112.1(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C33 108.8(3) . . ?
C32 C30 C24 112.0(3) . . ?
C33 C30 C24 109.1(3) . . ?
C32 C30 C31 108.1(3) . . ?
C33 C30 C31 109.1(3) . . ?
C24 C30 C31 109.6(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 C35 115.6(2) . . ?
N1 C34 H34A 108.4 . . ?
C35 C34 H34A 108.4 . . ?
N1 C34 H34B 108.4 . . ?
C35 C34 H34B 108.4 . . ?
H34A C34 H34B 107.4 . . ?
C36 C35 C40 118.4(3) . . ?
C36 C35 C34 121.7(3) . . ?
C40 C35 C34 119.5(2) . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 O4 120.6(2) . . ?
C39 C40 C35 120.9(3) . . ?
O4 C40 C35 118.5(2) . . ?
O1 C1' C2' 108.5(19) . . ?
O1 C1' C3' 105.8(9) . . ?
C2' C1' C3' 114(2) . . ?
O1 C1' H1' 109.5 . . ?
C2' C1' H1' 109.5 . . ?
C3' C1' H1' 109.5 . . ?
C1' C2' H2'1 109.5 . . ?
C1' C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 109.5 . . ?
C1' C2' H2'3 109.5 . . ?
H2'1 C2' H2'3 109.5 . . ?
H2'2 C2' H2'3 109.5 . . ?
C1' C3' H3'1 109.5 . . ?
C1' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C1' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C14 C15' H15D 109.5 . . ?
C14 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14 C16' H16D 109.5 . . ?
C14 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C14 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C14 C17' H17D 109.5 . . ?
C14 C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C14 C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 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
O2 Zr1 O1 C1' 47.8(11) . . . . ?
O3 Zr1 O1 C1' -59.0(11) . . . . ?
O4 Zr1 O1 C1' -155.1(11) . . . . ?
O4 Zr1 O1 C1' 137.8(11) 2_756 . . . ?
O1 Zr1 O2 C4 -163.9(3) . . . . ?
O3 Zr1 O2 C4 -67.3(3) . . . . ?
O4 Zr1 O2 C4 58.2(3) . . . . ?
O4 Zr1 O2 C4 101.9(3) 2_756 . . . ?
N1 Zr1 O2 C4 6.6(3) . . . . ?
O1 Zr1 O3 C21 -171.8(3) . . . . ?
O2 Zr1 O3 C21 88.4(3) . . . . ?
O4 Zr1 O3 C21 -64.6(3) . . . . ?
O4 Zr1 O3 C21 -56.0(4) 2_756 . . . ?
N1 Zr1 O3 C21 13.9(3) . . . . ?
O1 Zr1 O4 C40 116.43(18) . . . . ?
O2 Zr1 O4 C40 -107.3(2) . . . . ?
O3 Zr1 O4 C40 20.88(18) . . . . ?
O4 Zr1 O4 C40 -156.1(2) 2_756 . . . ?
N1 Zr1 O4 C40 -56.00(17) . . . . ?
O1 Zr1 O4 Zr1 -87.45(9) . . . 2_756 ?
O2 Zr1 O4 Zr1 48.78(17) . . . 2_756 ?
O3 Zr1 O4 Zr1 177.00(8) . . . 2_756 ?
O4 Zr1 O4 Zr1 0.0 2_756 . . 2_756 ?
N1 Zr1 O4 Zr1 100.11(9) . . . 2_756 ?
O2 Zr1 N1 C34 157.14(18) . . . . ?
O3 Zr1 N1 C34 -93.69(18) . . . . ?
O4 Zr1 N1 C34 3.34(17) . . . . ?
O4 Zr1 N1 C34 68.73(18) 2_756 . . . ?
O2 Zr1 N1 C19 -77.43(17) . . . . ?
O3 Zr1 N1 C19 31.74(16) . . . . ?
O4 Zr1 N1 C19 128.77(17) . . . . ?
O4 Zr1 N1 C19 -165.84(16) 2_756 . . . ?
O2 Zr1 N1 C18 39.83(15) . . . . ?
O3 Zr1 N1 C18 149.00(17) . . . . ?
O4 Zr1 N1 C18 -113.97(16) . . . . ?
O4 Zr1 N1 C18 -48.59(16) 2_756 . . . ?
C1' O1 C1 C3 40.2(15) . . . . ?
C1' O1 C1 C2 -87(2) . . . . ?
Zr1 O2 C4 C5 -28.0(4) . . . . ?
Zr1 O2 C4 C9 148.2(2) . . . . ?
O2 C4 C5 C6 172.3(2) . . . . ?
C9 C4 C5 C6 -4.0(4) . . . . ?
O2 C4 C5 C18 -2.0(4) . . . . ?
C9 C4 C5 C18 -178.2(3) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C18 C5 C6 C7 174.5(3) . . . . ?
C5 C6 C7 C8 2.8(4) . . . . ?
C5 C6 C7 C14 -174.6(3) . . . . ?
C6 C7 C8 C9 -2.2(5) . . . . ?
C14 C7 C8 C9 175.0(3) . . . . ?
C7 C8 C9 C4 -1.3(5) . . . . ?
C7 C8 C9 C10 -179.8(3) . . . . ?
O2 C4 C9 C8 -171.7(3) . . . . ?
C5 C4 C9 C8 4.4(4) . . . . ?
O2 C4 C9 C10 6.8(4) . . . . ?
C5 C4 C9 C10 -177.1(3) . . . . ?
C8 C9 C10 C13 -5.0(4) . . . . ?
C4 C9 C10 C13 176.6(3) . . . . ?
C8 C9 C10 C11 -123.8(3) . . . . ?
C4 C9 C10 C11 57.7(4) . . . . ?
C8 C9 C10 C12 115.6(3) . . . . ?
C4 C9 C10 C12 -62.8(4) . . . . ?
C6 C7 C14 C15' 118.5(6) . . . . ?
C8 C7 C14 C15' -58.7(6) . . . . ?
C6 C7 C14 C16 -61.7(4) . . . . ?
C8 C7 C14 C16 121.1(4) . . . . ?
C6 C7 C14 C17 58.3(4) . . . . ?
C8 C7 C14 C17 -118.9(4) . . . . ?
C6 C7 C14 C15 175.9(4) . . . . ?
C8 C7 C14 C15 -1.3(5) . . . . ?
C6 C7 C14 C17' -3.6(7) . . . . ?
C8 C7 C14 C17' 179.1(6) . . . . ?
C6 C7 C14 C16' -120.0(7) . . . . ?
C8 C7 C14 C16' 62.8(7) . . . . ?
C6 C5 C18 N1 -117.8(3) . . . . ?
C4 C5 C18 N1 56.5(3) . . . . ?
C34 N1 C18 C5 163.7(2) . . . . ?
C19 N1 C18 C5 45.8(3) . . . . ?
Zr1 N1 C18 C5 -73.3(2) . . . . ?
C34 N1 C19 C20 61.3(3) . . . . ?
C18 N1 C19 C20 177.0(2) . . . . ?
Zr1 N1 C19 C20 -66.9(3) . . . . ?
N1 C19 C20 C25 -127.4(3) . . . . ?
N1 C19 C20 C21 57.1(3) . . . . ?
Zr1 O3 C21 C22 152.3(2) . . . . ?
Zr1 O3 C21 C20 -28.9(4) . . . . ?
C25 C20 C21 O3 176.6(2) . . . . ?
C19 C20 C21 O3 -7.8(4) . . . . ?
C25 C20 C21 C22 -4.5(4) . . . . ?
C19 C20 C21 C22 171.1(3) . . . . ?
O3 C21 C22 C23 -177.2(2) . . . . ?
C20 C21 C22 C23 4.0(4) . . . . ?
O3 C21 C22 C26 6.0(4) . . . . ?
C20 C21 C22 C26 -172.8(3) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C26 C22 C23 C24 176.2(3) . . . . ?
C22 C23 C24 C25 -2.2(4) . . . . ?
C22 C23 C24 C30 -178.7(3) . . . . ?
C23 C24 C25 C20 1.8(4) . . . . ?
C30 C24 C25 C20 178.2(3) . . . . ?
C21 C20 C25 C24 1.5(4) . . . . ?
C19 C20 C25 C24 -174.0(3) . . . . ?
C23 C22 C26 C28 121.2(3) . . . . ?
C21 C22 C26 C28 -62.1(3) . . . . ?
C23 C22 C26 C27 -117.1(3) . . . . ?
C21 C22 C26 C27 59.6(4) . . . . ?
C23 C22 C26 C29 1.7(4) . . . . ?
C21 C22 C26 C29 178.4(3) . . . . ?
C25 C24 C30 C32 11.0(4) . . . . ?
C23 C24 C30 C32 -172.7(3) . . . . ?
C25 C24 C30 C33 -109.5(3) . . . . ?
C23 C24 C30 C33 66.8(4) . . . . ?
C25 C24 C30 C31 131.1(3) . . . . ?
C23 C24 C30 C31 -52.6(4) . . . . ?
C19 N1 C34 C35 -80.0(3) . . . . ?
C18 N1 C34 C35 163.2(2) . . . . ?
Zr1 N1 C34 C35 46.0(3) . . . . ?
N1 C34 C35 C36 122.8(3) . . . . ?
N1 C34 C35 C40 -63.7(3) . . . . ?
C40 C35 C36 C37 1.8(4) . . . . ?
C34 C35 C36 C37 175.3(3) . . . . ?
C35 C36 C37 C38 -1.7(5) . . . . ?
C36 C37 C38 C39 0.6(5) . . . . ?
C37 C38 C39 C40 0.4(5) . . . . ?
C38 C39 C40 O4 179.0(3) . . . . ?
C38 C39 C40 C35 -0.4(4) . . . . ?
Zr1 O4 C40 C39 -118.0(2) . . . . ?
Zr1 O4 C40 C39 88.2(3) 2_756 . . . ?
Zr1 O4 C40 C35 61.4(3) . . . . ?
Zr1 O4 C40 C35 -92.5(3) 2_756 . . . ?
C36 C35 C40 C39 -0.7(4) . . . . ?
C34 C35 C40 C39 -174.4(2) . . . . ?
C36 C35 C40 O4 179.9(2) . . . . ?
C34 C35 C40 O4 6.3(4) . . . . ?
C1 O1 C1' C2' 67(2) . . . . ?
Zr1 O1 C1' C2' -108(2) . . . . ?
C1 O1 C1' C3' -56.0(14) . . . . ?
Zr1 O1 C1' C3' 129.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.089

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.159 0.500 0.000 485 100 ' '
2 0.440 0.534 0.396 12 2 ' '
3 0.559 0.466 0.604 12 2 ' '
_platon_squeeze_details          ?
_database_code_depnum_ccdc_archive 'CCDC 959185'
#######################################################################
#
#                 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_Zr2(2)(OiPr)2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H106 N2 O8 Zr2'
_chemical_formula_weight         1430.13

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

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   29.3650(6)
_cell_length_b                   29.3650(6)
_cell_length_c                   23.3020(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     17401.4(7)
_cell_formula_units_Z            9
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    40940
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6804
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9684
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_process_details   'multi-scan Sortav (Blessing 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'nonius kappa ccd'
_diffrn_measurement_method       ccd
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59569
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         5.43
_diffrn_reflns_theta_max         25.03
_reflns_number_total             6767
_reflns_number_gt                4751
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_structure_solution    
;
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
 (1999) J. Appl. Cryst. 32, 115-119.
;
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'

_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)+(0.0822P)²+76.0788P] 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         6767
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_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 0.465080(18) 0.029543(18) 0.46632(2) 0.04474(18) Uani 1 1 d . . .
O1 O 0.39682(14) -0.03054(14) 0.45259(16) 0.0560(9) Uani 1 1 d . . .
N1 N 0.54772(15) 0.11347(15) 0.46980(17) 0.0439(9) Uani 1 1 d . . .
C1 C 0.3480(6) -0.0726(6) 0.4307(8) 0.056(4) Uani 0.50 1 d P A 1
H1 H 0.3508 -0.1051 0.4274 0.068 Uiso 0.50 1 calc PR A 1
O2 O 0.44499(13) 0.07407(13) 0.51182(15) 0.0495(8) Uani 1 1 d . . .
C2 C 0.3055(10) -0.0826(10) 0.4725(18) 0.109(10) Uani 0.50 1 d P A 1
H2A H 0.3138 -0.0919 0.5098 0.164 Uiso 0.50 1 calc PR A 1
H2B H 0.2720 -0.1116 0.4586 0.164 Uiso 0.50 1 calc PR A 1
H2C H 0.3027 -0.0508 0.4764 0.164 Uiso 0.50 1 calc PR A 1
O3 O 0.47369(13) 0.05317(13) 0.38525(15) 0.0508(8) Uani 1 1 d . . .
C3 C 0.3385(10) -0.0582(11) 0.3735(14) 0.148(16) Uani 0.50 1 d P A 1
H3A H 0.3689 -0.0490 0.3488 0.222 Uiso 0.50 1 calc PR A 1
H3B H 0.3330 -0.0280 0.3766 0.222 Uiso 0.50 1 calc PR A 1
H3C H 0.3071 -0.0881 0.3567 0.222 Uiso 0.50 1 calc PR A 1
O4 O 0.52021(12) 0.00181(12) 0.45440(14) 0.0454(7) Uani 1 1 d . . .
C4 C 0.4626(2) 0.11943(19) 0.5427(2) 0.0476(11) Uani 1 1 d . A .
C5 C 0.4277(2) 0.1348(2) 0.5653(2) 0.0513(12) Uani 1 1 d . . .
C6 C 0.4506(2) 0.1819(2) 0.5960(2) 0.0576(13) Uani 1 1 d . A .
H6 H 0.4277 0.1927 0.6120 0.069 Uiso 1 1 calc R . .
C7 C 0.5041(2) 0.2141(2) 0.6047(2) 0.0551(13) Uani 1 1 d . . .
C8 C 0.5363(2) 0.1975(2) 0.5816(2) 0.0542(12) Uani 1 1 d . A .
H8 H 0.5732 0.2187 0.5871 0.065 Uiso 1 1 calc R . .
C9 C 0.5173(2) 0.15082(19) 0.5505(2) 0.0478(11) Uani 1 1 d . . .
C10 C 0.3681(2) 0.1007(2) 0.5575(2) 0.0577(13) Uani 1 1 d . A .
C11 C 0.3482(2) 0.0464(3) 0.5847(3) 0.0705(16) Uani 1 1 d . . .
H11A H 0.3646 0.0285 0.5656 0.106 Uiso 1 1 calc R A .
H11B H 0.3099 0.0254 0.5804 0.106 Uiso 1 1 calc R . .
H11C H 0.3572 0.0505 0.6256 0.106 Uiso 1 1 calc R . .
C12 C 0.3546(2) 0.0947(3) 0.4939(3) 0.0654(15) Uani 1 1 d . . .
H12A H 0.3693 0.1295 0.4763 0.098 Uiso 1 1 calc R A .
H12B H 0.3163 0.0755 0.4892 0.098 Uiso 1 1 calc R . .
H12C H 0.3695 0.0751 0.4752 0.098 Uiso 1 1 calc R . .
C13 C 0.3389(3) 0.1259(3) 0.5866(3) 0.0795(19) Uani 1 1 d . . .
H13A H 0.3475 0.1308 0.6276 0.119 Uiso 1 1 calc R A .
H13B H 0.3009 0.1029 0.5818 0.119 Uiso 1 1 calc R . .
H13C H 0.3498 0.1601 0.5689 0.119 Uiso 1 1 calc R . .
C14 C 0.5270(3) 0.2661(2) 0.6388(3) 0.0645(15) Uani 1 1 d . A .
C15 C 0.4856(4) 0.2659(3) 0.6785(4) 0.129(4) Uani 1 1 d . . .
H15A H 0.4673 0.2322 0.6990 0.193 Uiso 1 1 calc R A .
H15B H 0.4602 0.2706 0.6558 0.193 Uiso 1 1 calc R . .
H15C H 0.5027 0.2946 0.7063 0.193 Uiso 1 1 calc R . .
C16 C 0.5453(4) 0.3106(3) 0.5972(3) 0.102(3) Uani 1 1 d . . .
H16A H 0.5575 0.3436 0.6183 0.154 Uiso 1 1 calc R A .
H16B H 0.5161 0.3047 0.5719 0.154 Uiso 1 1 calc R . .
H16C H 0.5742 0.3128 0.5741 0.154 Uiso 1 1 calc R . .
C17 C 0.5719(4) 0.2735(3) 0.6771(4) 0.113(3) Uani 1 1 d . . .
H17A H 0.6006 0.2760 0.6533 0.169 Uiso 1 1 calc R A .
H17B H 0.5597 0.2435 0.7032 0.169 Uiso 1 1 calc R . .
H17C H 0.5846 0.3059 0.6995 0.169 Uiso 1 1 calc R . .
C18 C 0.55505(19) 0.1338(2) 0.5307(2) 0.0472(11) Uani 1 1 d . A .
H18A H 0.5521 0.1059 0.5568 0.057 Uiso 1 1 calc R . .
H18B H 0.5912 0.1641 0.5344 0.057 Uiso 1 1 calc R . .
C19 C 0.5443(2) 0.1523(2) 0.4310(2) 0.0505(12) Uani 1 1 d . A .
H19A H 0.5122 0.1536 0.4407 0.061 Uiso 1 1 calc R . .
H19B H 0.5749 0.1875 0.4385 0.061 Uiso 1 1 calc R . .
C20 C 0.5430(2) 0.1404(2) 0.3682(2) 0.0505(12) Uani 1 1 d . . .
C21 C 0.5069(2) 0.0902(2) 0.3474(2) 0.0500(12) Uani 1 1 d . A .
C22 C 0.5051(2) 0.0785(2) 0.2891(2) 0.0555(13) Uani 1 1 d . . .
C23 C 0.5380(2) 0.1187(2) 0.2519(2) 0.0600(14) Uani 1 1 d . A .
H23 H 0.5369 0.1111 0.2122 0.072 Uiso 1 1 calc R . .
C24 C 0.5725(2) 0.1695(2) 0.2707(2) 0.0585(14) Uani 1 1 d . . .
C25 C 0.5749(2) 0.1791(2) 0.3294(2) 0.0535(12) Uani 1 1 d . A .
H25 H 0.5992 0.2133 0.3432 0.064 Uiso 1 1 calc R . .
C26 C 0.4671(3) 0.0239(2) 0.2684(3) 0.0714(16) Uani 1 1 d . A .
H26A H 0.4715 0.0217 0.2269 0.107 Uiso 1 1 calc R . .
H26B H 0.4310 0.0158 0.2764 0.107 Uiso 1 1 calc R . .
H26C H 0.4740 -0.0015 0.2883 0.107 Uiso 1 1 calc R . .
C27 C 0.6048(3) 0.2135(3) 0.2293(3) 0.0743(18) Uani 1 1 d . A .
H27A H 0.6161 0.1999 0.1973 0.111 Uiso 1 1 calc R . .
H27B H 0.6358 0.2411 0.2491 0.111 Uiso 1 1 calc R . .
H27C H 0.5836 0.2282 0.2146 0.111 Uiso 1 1 calc R . .
C28 C 0.59562(18) 0.11002(19) 0.4558(2) 0.0468(11) Uani 1 1 d . A .
H28A H 0.6056 0.0977 0.4906 0.056 Uiso 1 1 calc R . .
H28B H 0.6247 0.1460 0.4475 0.056 Uiso 1 1 calc R . .
C29 C 0.59190(19) 0.07520(19) 0.4068(2) 0.0473(11) Uani 1 1 d . . .
C30 C 0.6257(2) 0.0939(2) 0.3608(2) 0.0530(12) Uani 1 1 d . A .
H30 H 0.6508 0.1304 0.3587 0.064 Uiso 1 1 calc R . .
C31 C 0.6241(2) 0.0610(2) 0.3176(2) 0.0583(13) Uani 1 1 d . . .
H31 H 0.6479 0.0748 0.2863 0.070 Uiso 1 1 calc R A .
C32 C 0.5879(2) 0.0079(2) 0.3199(2) 0.0573(13) Uani 1 1 d . A .
H32 H 0.5867 -0.0147 0.2901 0.069 Uiso 1 1 calc R . .
C33 C 0.5531(2) -0.0125(2) 0.3657(2) 0.0528(12) Uani 1 1 d . . .
H33 H 0.5282 -0.0491 0.3676 0.063 Uiso 1 1 calc R A .
C34 C 0.55537(19) 0.02139(19) 0.4086(2) 0.0459(11) Uani 1 1 d . A .
C35 C 0.5129(3) 0.1313(2) 0.7586(3) 0.0759(18) Uani 1 1 d . . .
C36 C 0.4701(3) 0.1290(3) 0.7302(3) 0.082(2) Uani 1 1 d . . .
H36 H 0.4695 0.1278 0.6895 0.099 Uiso 1 1 calc R . .
C37 C 0.4296(3) 0.1284(3) 0.7581(4) 0.090(2) Uani 1 1 d . . .
H37 H 0.4014 0.1274 0.7371 0.108 Uiso 1 1 calc R . .
C38 C 0.4294(3) 0.1292(3) 0.8180(4) 0.097(2) Uani 1 1 d . . .
H38 H 0.4008 0.1281 0.8384 0.117 Uiso 1 1 calc R . .
C39 C 0.4713(4) 0.1316(3) 0.8467(3) 0.095(2) Uani 1 1 d . . .
H39 H 0.4719 0.1327 0.8874 0.114 Uiso 1 1 calc R . .
C40 C 0.5122(4) 0.1325(3) 0.8178(3) 0.088(2) Uani 1 1 d . . .
H40 H 0.5406 0.1340 0.8388 0.106 Uiso 1 1 calc R . .
C41 C 0.5575(4) 0.1322(4) 0.7280(4) 0.110(3) Uani 1 1 d . . .
H41A H 0.5907 0.1616 0.7423 0.164 Uiso 1 1 calc R . .
H41B H 0.5544 0.1366 0.6868 0.164 Uiso 1 1 calc R . .
H41C H 0.5571 0.0991 0.7348 0.164 Uiso 1 1 calc R . .
C1' C 0.3487(8) -0.0519(8) 0.4169(13) 0.091(7) Uani 0.50 1 d P A 2
H1' H 0.3507 -0.0199 0.3994 0.109 Uiso 0.50 1 calc PR A 2
C2' C 0.3050(16) -0.072(3) 0.451(3) 0.26(4) Uani 0.50 1 d P A 2
H2'1 H 0.3112 -0.0471 0.4824 0.392 Uiso 0.50 1 calc PR A 2
H2'2 H 0.2975 -0.1057 0.4665 0.392 Uiso 0.50 1 calc PR A 2
H2'3 H 0.2750 -0.0762 0.4280 0.392 Uiso 0.50 1 calc PR A 2
C3' C 0.3578(9) -0.0789(9) 0.3669(11) 0.102(7) Uani 0.50 1 d P A 2
H3'1 H 0.3936 -0.0567 0.3522 0.153 Uiso 0.50 1 calc PR A 2
H3'2 H 0.3324 -0.0847 0.3364 0.153 Uiso 0.50 1 calc PR A 2
H3'3 H 0.3533 -0.1127 0.3794 0.153 Uiso 0.50 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O1 1.923(3) . ?
Zr1 O3 1.985(3) . ?
Zr1 O2 1.988(3) . ?
Zr1 O4 2.163(3) . ?
Zr1 O4 2.201(3) 10_656 ?
Zr1 N1 2.447(4) . ?
O1 C1 1.439(16) . ?
O1 C1' 1.48(2) . ?
N1 C28 1.495(6) . ?
N1 C19 1.496(6) . ?
N1 C18 1.512(6) . ?
C1 C3 1.47(3) . ?
C1 C2 1.49(4) . ?
C1 H1 1.0000 . ?
O2 C4 1.367(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C21 1.359(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C34 1.393(6) . ?
O4 Zr1 2.201(3) 10_656 ?
C4 C9 1.408(7) . ?
C4 C5 1.410(7) . ?
C5 C6 1.397(8) . ?
C5 C10 1.532(8) . ?
C6 C7 1.385(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(8) . ?
C7 C14 1.545(8) . ?
C8 C9 1.397(7) . ?
C8 H8 0.9500 . ?
C9 C18 1.500(7) . ?
C10 C12 1.523(8) . ?
C10 C11 1.533(8) . ?
C10 C13 1.544(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.497(9) . ?
C14 C17 1.515(10) . ?
C14 C15 1.525(10) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.501(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.386(7) . ?
C20 C21 1.405(7) . ?
C21 C22 1.397(7) . ?
C22 C23 1.390(8) . ?
C22 C26 1.504(8) . ?
C23 C24 1.390(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(8) . ?
C24 C27 1.509(8) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.501(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.375(7) . ?
C29 C34 1.398(7) . ?
C30 C31 1.381(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(7) . ?
C33 H33 0.9500 . ?
C35 C40 1.381(10) . ?
C35 C36 1.390(10) . ?
C35 C41 1.481(11) . ?
C36 C37 1.348(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.371(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.365(11) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C1' C2' 1.36(5) . ?
C1' C3' 1.51(4) . ?
C1' H1' 1.0000 . ?
C2' H2'1 0.9800 . ?
C2' H2'2 0.9800 . ?
C2' H2'3 0.9800 . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 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
O1 Zr1 O3 93.12(15) . . ?
O1 Zr1 O2 100.15(15) . . ?
O3 Zr1 O2 107.79(14) . . ?
O1 Zr1 O4 105.44(14) . . ?
O3 Zr1 O4 91.20(13) . . ?
O2 Zr1 O4 147.14(13) . . ?
O1 Zr1 O4 95.08(14) . 10_656 ?
O3 Zr1 O4 158.10(13) . 10_656 ?
O2 Zr1 O4 90.71(13) . 10_656 ?
O4 Zr1 O4 67.04(14) . 10_656 ?
O1 Zr1 N1 169.59(15) . . ?
O3 Zr1 N1 77.92(14) . . ?
O2 Zr1 N1 77.93(13) . . ?
O4 Zr1 N1 80.29(12) . . ?
O4 Zr1 N1 95.18(12) 10_656 . ?
O1 Zr1 Zr1 102.23(11) . 10_656 ?
O3 Zr1 Zr1 125.01(10) . 10_656 ?
O2 Zr1 Zr1 120.46(10) . 10_656 ?
O4 Zr1 Zr1 33.85(9) . 10_656 ?
O4 Zr1 Zr1 33.19(8) 10_656 10_656 ?
N1 Zr1 Zr1 87.38(9) . 10_656 ?
C1 O1 Zr1 168.8(7) . . ?
C1' O1 Zr1 144.9(9) . . ?
C28 N1 C19 110.0(4) . . ?
C28 N1 C18 106.1(4) . . ?
C19 N1 C18 108.5(4) . . ?
C28 N1 Zr1 114.7(3) . . ?
C19 N1 Zr1 109.7(3) . . ?
C18 N1 Zr1 107.6(3) . . ?
O1 C1 C3 109.0(15) . . ?
O1 C1 C2 108.3(17) . . ?
C3 C1 C2 113(2) . . ?
O1 C1 H1 108.9 . . ?
C3 C1 H1 108.9 . . ?
C2 C1 H1 108.9 . . ?
C4 O2 Zr1 146.0(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C21 O3 Zr1 144.3(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C34 O4 Zr1 118.9(3) . . ?
C34 O4 Zr1 123.7(3) . 10_656 ?
Zr1 O4 Zr1 112.96(14) . 10_656 ?
O2 C4 C9 117.2(4) . . ?
O2 C4 C5 121.8(4) . . ?
C9 C4 C5 121.0(5) . . ?
C6 C5 C4 116.3(5) . . ?
C6 C5 C10 122.3(5) . . ?
C4 C5 C10 121.5(5) . . ?
C7 C6 C5 124.8(5) . . ?
C7 C6 H6 117.6 . . ?
C5 C6 H6 117.6 . . ?
C8 C7 C6 116.7(5) . . ?
C8 C7 C14 121.0(5) . . ?
C6 C7 C14 122.3(5) . . ?
C7 C8 C9 122.8(5) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C4 118.4(5) . . ?
C8 C9 C18 119.1(5) . . ?
C4 C9 C18 122.3(4) . . ?
C12 C10 C5 109.7(5) . . ?
C12 C10 C11 109.9(5) . . ?
C5 C10 C11 110.5(5) . . ?
C12 C10 C13 107.9(5) . . ?
C5 C10 C13 111.2(5) . . ?
C11 C10 C13 107.6(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C17 110.4(7) . . ?
C16 C14 C15 109.5(7) . . ?
C17 C14 C15 106.2(7) . . ?
C16 C14 C7 108.6(5) . . ?
C17 C14 C7 111.3(5) . . ?
C15 C14 C7 110.8(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 N1 116.0(4) . . ?
C9 C18 H18A 108.3 . . ?
N1 C18 H18A 108.3 . . ?
C9 C18 H18B 108.3 . . ?
N1 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C20 C19 N1 114.6(4) . . ?
C20 C19 H19A 108.6 . . ?
N1 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
N1 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C25 C20 C21 118.9(5) . . ?
C25 C20 C19 121.2(5) . . ?
C21 C20 C19 119.8(5) . . ?
O3 C21 C22 120.8(5) . . ?
O3 C21 C20 118.7(5) . . ?
C22 C21 C20 120.6(5) . . ?
C23 C22 C21 118.2(5) . . ?
C23 C22 C26 122.4(5) . . ?
C21 C22 C26 119.4(5) . . ?
C24 C23 C22 122.6(5) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C25 117.6(5) . . ?
C23 C24 C27 121.8(6) . . ?
C25 C24 C27 120.5(6) . . ?
C20 C25 C24 122.0(5) . . ?
C20 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C29 117.5(4) . . ?
N1 C28 H28A 107.9 . . ?
C29 C28 H28A 107.9 . . ?
N1 C28 H28B 107.9 . . ?
C29 C28 H28B 107.9 . . ?
H28A C28 H28B 107.2 . . ?
C30 C29 C34 118.0(5) . . ?
C30 C29 C28 121.9(5) . . ?
C34 C29 C28 120.0(4) . . ?
C29 C30 C31 121.5(5) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 120.0(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 118.8(5) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C33 C34 O4 119.7(4) . . ?
C33 C34 C29 121.5(5) . . ?
O4 C34 C29 118.8(4) . . ?
C40 C35 C36 116.9(8) . . ?
C40 C35 C41 120.3(8) . . ?
C36 C35 C41 122.9(7) . . ?
C37 C36 C35 122.7(7) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C36 C37 C38 119.6(8) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C39 C38 C37 118.3(8) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C40 C39 C38 121.3(8) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C35 121.0(8) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C2' C1' O1 110(3) . . ?
C2' C1' C3' 127(3) . . ?
O1 C1' C3' 105.9(17) . . ?
C2' C1' H1' 103.7 . . ?
O1 C1' H1' 103.7 . . ?
C3' C1' H1' 103.7 . . ?
C1' C2' H2'1 109.5 . . ?
C1' C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 109.5 . . ?
C1' C2' H2'3 109.5 . . ?
H2'1 C2' H2'3 109.5 . . ?
H2'2 C2' H2'3 109.5 . . ?
C1' C3' H3'1 109.5 . . ?
C1' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C1' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.077

_database_code_depnum_ccdc_archive 'CCDC 959186'
