# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008


data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'P. Scott'
'Adam J. Clarke'
'Guy J. Clarkson'
'Andrew L. Gott'

_publ_contact_author_name        'Peter Scott'
_publ_contact_author_address     
;
Department of Chemistry
University of Warwick
Gibbett Hill Rd
COVENTRY
CV4 7AL
UNITED KINGDOM
;

_publ_contact_author_email       PETER.SCOTT@WARWICK.AC.UK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Catalytic Alkene Cyclohydroamination via an Imido
Mechanism
;

data_ag10
_database_code_depnum_ccdc_archive 'CCDC 669262'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            in_paper_2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H118 N6 O4 Zr2'
_chemical_formula_weight         1290.14

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   9.9465(7)
_cell_length_b                   9.9106(7)
_cell_length_c                   36.050(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.098(2)
_cell_angle_gamma                90.00
_cell_volume                     3539.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4776
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8011
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
The temperature of the crystal was controlled using the Oxford
Cryosystem Cryostream Cooler (Cosier & Glazer, 1986).
The data collection nominally covered over a hemisphere of
Reciprocal space, by a combination of three sets of exposures with
different \f angles for the crystal; each 10 s exposure covered
0.3\% in \w.
The crystal-to-detector distance was 5.0 cm. Coverage of the unique
Set is over 97% complete to at least 26\% in \q.
Crystal decay was found to be negligible by by repeating the initial
frames at the end of data collection and analyzing the duplicate
reflections.

Hydrogen atoms were added at calculated positions and refined using
a riding model. Anisotropic displacement parameters were used for all
non-H atoms; H-atoms were given isotropic displacement parameter equal
to 1.2 (or 1.5 for methyl H-atoms) times the equivalent isotropic
displacement parameter of the atom to which they are attached.
;

_diffrn_ambient_temperature      293(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  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        nil
_diffrn_reflns_number            21778
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         25.03
_reflns_number_total             9976
_reflns_number_gt                8304
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1994)'
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0000P)^2^+25.4311P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881, 3715 Friedel pairs'
_refine_ls_abs_structure_Flack   0.20(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         9976
_refine_ls_number_parameters     776
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.1819
_refine_ls_wR_factor_gt          0.1649
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.106
_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
Zr1 Zr 0.86035(9) -0.22544(10) 0.13282(2) 0.0281(2) Uani 1 1 d . . .
Zr2 Zr 0.69440(9) 0.52103(9) 0.36653(2) 0.0267(2) Uani 1 1 d . . .
C1 C 1.0783(14) -0.1430(16) 0.0824(4) 0.071(4) Uani 1 1 d U . .
H1A H 1.0758 -0.0725 0.1006 0.107 Uiso 1 1 calc R . .
H1B H 1.0457 -0.1088 0.0584 0.107 Uiso 1 1 calc R . .
H1C H 1.1694 -0.1741 0.0817 0.107 Uiso 1 1 calc R . .
N2 N 0.9939(10) -0.2537(11) 0.0923(2) 0.048(3) Uani 1 1 d . . .
C3 C 1.0332(15) -0.3724(14) 0.0736(4) 0.062(4) Uani 1 1 d U . .
H3A H 0.9870 -0.4491 0.0827 0.094 Uiso 1 1 calc R . .
H3B H 1.1289 -0.3851 0.0784 0.094 Uiso 1 1 calc R . .
H3C H 1.0102 -0.3629 0.0473 0.094 Uiso 1 1 calc R . .
C4 C 0.9904(12) -0.3555(12) 0.2085(3) 0.044(3) Uani 1 1 d . . .
H4A H 0.9001 -0.3354 0.2142 0.067 Uiso 1 1 calc R . .
H4B H 1.0536 -0.3108 0.2260 0.067 Uiso 1 1 calc R . .
H4C H 1.0049 -0.4512 0.2100 0.067 Uiso 1 1 calc R . .
N5 N 1.0083(9) -0.3111(9) 0.1729(3) 0.034(2) Uani 1 1 d . . .
C6 C 1.1434(14) -0.3394(15) 0.1652(4) 0.064(4) Uani 1 1 d . . .
H6A H 1.1612 -0.2973 0.1421 0.095 Uiso 1 1 calc R . .
H6B H 1.1554 -0.4351 0.1632 0.095 Uiso 1 1 calc R . .
H6C H 1.2048 -0.3047 0.1849 0.095 Uiso 1 1 calc R . .
C7 C 0.8585(12) 0.3277(13) 0.4305(4) 0.055(4) Uani 1 1 d . . .
H7A H 0.9323 0.3894 0.4292 0.082 Uiso 1 1 calc R . .
H7B H 0.8862 0.2389 0.4237 0.082 Uiso 1 1 calc R . .
H7C H 0.8319 0.3262 0.4554 0.082 Uiso 1 1 calc R . .
N8 N 0.7455(9) 0.3709(9) 0.4051(2) 0.037(2) Uani 1 1 d . . .
C9 C 0.6350(11) 0.2741(13) 0.4054(3) 0.052(3) Uani 1 1 d . . .
H9A H 0.5618 0.3021 0.3879 0.079 Uiso 1 1 calc R . .
H9B H 0.6047 0.2700 0.4299 0.079 Uiso 1 1 calc R . .
H9C H 0.6659 0.1866 0.3985 0.079 Uiso 1 1 calc R . .
C10 C 0.8144(12) 0.2570(14) 0.3309(3) 0.054(3) Uani 1 1 d . . .
H10C H 0.8138 0.2407 0.3572 0.081 Uiso 1 1 calc R . .
H10D H 0.9050 0.2491 0.3239 0.081 Uiso 1 1 calc R . .
H10E H 0.7579 0.1919 0.3174 0.081 Uiso 1 1 calc R . .
N11 N 0.7651(8) 0.3887(8) 0.3225(2) 0.030(2) Uani 1 1 d . . .
C12 C 0.7812(13) 0.4239(11) 0.2874(3) 0.049(3) Uani 1 1 d . . .
H11S H 0.7598 0.5178 0.2839 0.074 Uiso 1 1 calc R . .
H11T H 0.7222 0.3708 0.2707 0.074 Uiso 1 1 calc R . .
H11U H 0.8731 0.4085 0.2824 0.074 Uiso 1 1 calc R . .
O101 O 0.8258(7) -0.0381(7) 0.10401(19) 0.0324(17) Uani 1 1 d . . .
C102 C 0.7270(9) 0.0505(10) 0.1044(3) 0.027(2) Uani 1 1 d . . .
C103 C 0.6806(10) 0.1213(10) 0.0704(3) 0.027(2) Uani 1 1 d . . .
C104 C 0.5641(10) 0.2020(10) 0.0723(3) 0.033(3) Uani 1 1 d . . .
H10A H 0.5340 0.2524 0.0514 0.040 Uiso 1 1 calc R . .
C105 C 0.4917(10) 0.2105(10) 0.1037(3) 0.030(2) Uani 1 1 d . . .
C106 C 0.5435(10) 0.1552(10) 0.1359(3) 0.031(2) Uani 1 1 d . . .
H10B H 0.5011 0.1688 0.1575 0.037 Uiso 1 1 calc R . .
C107 C 0.6644(10) 0.0747(9) 0.1369(3) 0.026(2) Uani 1 1 d . . .
C108 C 0.7257(9) 0.0302(12) 0.1718(2) 0.029(2) Uani 1 1 d . . .
O109 O 0.6855(7) 0.0866(7) 0.20269(17) 0.0348(17) Uani 1 1 d . . .
C110 C 0.7583(11) 0.0242(14) 0.2342(3) 0.043(3) Uani 1 1 d . . .
H11A H 0.7045 -0.0449 0.2449 0.052 Uiso 1 1 calc R . .
H11B H 0.7862 0.0902 0.2532 0.052 Uiso 1 1 calc R . .
C111 C 0.8808(11) -0.0375(11) 0.2174(3) 0.035(3) Uani 1 1 d . . .
H11C H 0.9005 -0.1260 0.2287 0.042 Uiso 1 1 calc R . .
N112 N 0.8263(8) -0.0570(8) 0.1773(2) 0.027(2) Uani 1 1 d . . .
C113 C 1.0106(12) 0.0502(10) 0.2214(3) 0.040(3) Uani 1 1 d . . .
C114 C 1.1180(12) -0.0019(14) 0.1977(3) 0.052(3) Uani 1 1 d . . .
H11D H 1.1976 0.0528 0.2018 0.078 Uiso 1 1 calc R . .
H11E H 1.0849 0.0022 0.1719 0.078 Uiso 1 1 calc R . .
H11F H 1.1395 -0.0937 0.2044 0.078 Uiso 1 1 calc R . .
C115 C 1.0647(13) 0.0499(12) 0.2623(3) 0.054(3) Uani 1 1 d . . .
H11G H 1.1493 0.0971 0.2651 0.080 Uiso 1 1 calc R . .
H11H H 1.0777 -0.0414 0.2707 0.080 Uiso 1 1 calc R . .
H11I H 1.0012 0.0940 0.2768 0.080 Uiso 1 1 calc R . .
C116 C 0.9768(11) 0.1975(11) 0.2088(3) 0.046(3) Uani 1 1 d . . .
H11J H 1.0560 0.2526 0.2132 0.070 Uiso 1 1 calc R . .
H11K H 0.9066 0.2324 0.2227 0.070 Uiso 1 1 calc R . .
H11L H 0.9471 0.1983 0.1827 0.070 Uiso 1 1 calc R . .
C117 C 0.3608(11) 0.2945(12) 0.0999(3) 0.040(3) Uani 1 1 d U . .
C118 C 0.2865(13) 0.2813(18) 0.1340(4) 0.074(4) Uani 1 1 d U . .
H11M H 0.2079 0.3379 0.1316 0.111 Uiso 1 1 calc R . .
H11N H 0.3443 0.3083 0.1555 0.111 Uiso 1 1 calc R . .
H11O H 0.2596 0.1891 0.1368 0.111 Uiso 1 1 calc R . .
C119 C 0.3930(14) 0.4412(14) 0.0926(4) 0.069(4) Uani 1 1 d U . .
H11P H 0.3106 0.4915 0.0886 0.103 Uiso 1 1 calc R . .
H11Q H 0.4418 0.4473 0.0708 0.103 Uiso 1 1 calc R . .
H11R H 0.4471 0.4774 0.1136 0.103 Uiso 1 1 calc R . .
C120 C 0.2679(12) 0.2410(15) 0.0668(3) 0.064(4) Uani 1 1 d U . .
H12A H 0.1843 0.2900 0.0650 0.096 Uiso 1 1 calc R . .
H12B H 0.2504 0.1469 0.0704 0.096 Uiso 1 1 calc R . .
H12C H 0.3111 0.2527 0.0442 0.096 Uiso 1 1 calc R . .
C121 C 0.7587(11) 0.1171(12) 0.0361(3) 0.036(3) Uani 1 1 d . . .
C122 C 0.9037(11) 0.1741(12) 0.0459(3) 0.044(3) Uani 1 1 d . . .
H12D H 0.8993 0.2702 0.0488 0.066 Uiso 1 1 calc R . .
H12E H 0.9590 0.1529 0.0262 0.066 Uiso 1 1 calc R . .
H12F H 0.9420 0.1341 0.0687 0.066 Uiso 1 1 calc R . .
C123 C 0.7682(12) -0.0304(11) 0.0209(3) 0.041(3) Uani 1 1 d . . .
H12G H 0.6797 -0.0614 0.0120 0.062 Uiso 1 1 calc R . .
H12H H 0.8049 -0.0885 0.0406 0.062 Uiso 1 1 calc R . .
H12I H 0.8258 -0.0317 0.0009 0.062 Uiso 1 1 calc R . .
C124 C 0.6925(11) 0.2046(12) 0.0038(3) 0.042(3) Uani 1 1 d . . .
H12J H 0.6880 0.2967 0.0119 0.063 Uiso 1 1 calc R . .
H12K H 0.6030 0.1720 -0.0032 0.063 Uiso 1 1 calc R . .
H12L H 0.7455 0.1994 -0.0171 0.063 Uiso 1 1 calc R . .
O201 O 0.5196(6) 0.5429(7) 0.39678(16) 0.0258(15) Uani 1 1 d . . .
C202 C 0.4272(10) 0.6414(9) 0.3979(3) 0.026(2) Uani 1 1 d . . .
C203 C 0.3689(11) 0.6678(11) 0.4310(3) 0.032(2) Uani 1 1 d . . .
C204 C 0.2892(9) 0.7849(12) 0.4322(2) 0.032(2) Uani 1 1 d . . .
H20A H 0.2551 0.8082 0.4545 0.038 Uiso 1 1 calc R . .
C205 C 0.2599(10) 0.8669(12) 0.4013(3) 0.036(3) Uani 1 1 d . . .
C206 C 0.3068(10) 0.8305(10) 0.3680(3) 0.032(2) Uani 1 1 d . . .
H20B H 0.2841 0.8820 0.3468 0.038 Uiso 1 1 calc R . .
C207 C 0.3898(9) 0.7145(10) 0.3658(3) 0.028(2) Uani 1 1 d . . .
C208 C 0.4223(10) 0.6669(11) 0.3307(3) 0.026(2) Uani 1 1 d . . .
O209 O 0.3484(7) 0.7193(7) 0.29994(19) 0.0375(18) Uani 1 1 d . . .
C211 C 0.4010(12) 0.6609(13) 0.2676(3) 0.041(3) Uani 1 1 d . . .
H21A H 0.4655 0.7209 0.2574 0.050 Uiso 1 1 calc R . .
H21B H 0.3291 0.6407 0.2485 0.050 Uiso 1 1 calc R . .
C212 C 0.4687(10) 0.5333(12) 0.2828(2) 0.034(2) Uani 1 1 d . . .
H21C H 0.5514 0.5180 0.2705 0.041 Uiso 1 1 calc R . .
N212 N 0.5051(8) 0.5680(8) 0.3231(2) 0.0265(19) Uani 1 1 d . . .
C213 C 0.3769(11) 0.4024(11) 0.2788(3) 0.034(3) Uani 1 1 d . . .
C214 C 0.4422(11) 0.2892(12) 0.3017(3) 0.043(3) Uani 1 1 d . . .
H21D H 0.3875 0.2096 0.2985 0.064 Uiso 1 1 calc R . .
H21E H 0.4505 0.3146 0.3275 0.064 Uiso 1 1 calc R . .
H21F H 0.5301 0.2714 0.2938 0.064 Uiso 1 1 calc R . .
C215 C 0.3615(12) 0.3632(13) 0.2383(3) 0.048(3) Uani 1 1 d . . .
H21G H 0.3065 0.2837 0.2352 0.072 Uiso 1 1 calc R . .
H21H H 0.4487 0.3453 0.2300 0.072 Uiso 1 1 calc R . .
H21I H 0.3193 0.4356 0.2239 0.072 Uiso 1 1 calc R . .
C216 C 0.2356(12) 0.4319(14) 0.2929(4) 0.057(4) Uani 1 1 d . . .
H21J H 0.1826 0.3508 0.2917 0.085 Uiso 1 1 calc R . .
H21K H 0.1901 0.4999 0.2775 0.085 Uiso 1 1 calc R . .
H21L H 0.2473 0.4632 0.3182 0.085 Uiso 1 1 calc R . .
C217 C 0.1766(10) 0.9975(11) 0.4042(3) 0.035(3) Uani 1 1 d . . .
C218 C 0.0458(14) 0.9920(16) 0.3783(4) 0.074(4) Uani 1 1 d U . .
H21M H -0.0065 1.0717 0.3817 0.111 Uiso 1 1 calc R . .
H21N H -0.0053 0.9138 0.3841 0.111 Uiso 1 1 calc R . .
H21O H 0.0674 0.9870 0.3529 0.111 Uiso 1 1 calc R . .
C219 C 0.1376(13) 1.0228(18) 0.4434(3) 0.072(4) Uani 1 1 d U . .
H21P H 0.0698 1.0920 0.4428 0.108 Uiso 1 1 calc R . .
H21Q H 0.2157 1.0513 0.4590 0.108 Uiso 1 1 calc R . .
H21R H 0.1027 0.9412 0.4532 0.108 Uiso 1 1 calc R . .
C220 C 0.2589(18) 1.1199(17) 0.3938(5) 0.092(6) Uani 1 1 d U . .
H22D H 0.2040 1.1995 0.3940 0.138 Uiso 1 1 calc R . .
H22E H 0.2883 1.1072 0.3694 0.138 Uiso 1 1 calc R . .
H22F H 0.3362 1.1299 0.4116 0.138 Uiso 1 1 calc R . .
C221 C 0.3906(11) 0.5729(11) 0.4654(3) 0.037(3) Uani 1 1 d . . .
C222 C 0.3361(11) 0.4329(11) 0.4539(3) 0.038(3) Uani 1 1 d . . .
H22G H 0.3496 0.3723 0.4747 0.057 Uiso 1 1 calc R . .
H22H H 0.3832 0.3994 0.4336 0.057 Uiso 1 1 calc R . .
H22I H 0.2415 0.4392 0.4461 0.057 Uiso 1 1 calc R . .
C223 C 0.5414(11) 0.5619(10) 0.4793(3) 0.041(3) Uani 1 1 d . . .
H22J H 0.5533 0.4926 0.4979 0.061 Uiso 1 1 calc R . .
H22K H 0.5722 0.6466 0.4898 0.061 Uiso 1 1 calc R . .
H22L H 0.5926 0.5396 0.4588 0.061 Uiso 1 1 calc R . .
C224 C 0.3160(14) 0.6228(12) 0.4982(3) 0.052(3) Uani 1 1 d . . .
H22M H 0.3385 0.5663 0.5195 0.078 Uiso 1 1 calc R . .
H22N H 0.2204 0.6194 0.4916 0.078 Uiso 1 1 calc R . .
H22O H 0.3424 0.7141 0.5041 0.078 Uiso 1 1 calc R . .
C301 C 0.6101(11) -0.2723(9) 0.1060(3) 0.034(3) Uani 1 1 d . . .
C302 C 0.6059(11) -0.2839(12) 0.1446(3) 0.038(3) Uani 1 1 d . . .
C303 C 0.6885(13) -0.3975(12) 0.1566(3) 0.048(3) Uani 1 1 d . . .
C304 C 0.7414(11) -0.4510(11) 0.1254(3) 0.043(3) Uani 1 1 d . . .
C305 C 0.6950(12) -0.3759(12) 0.0935(3) 0.044(3) Uani 1 1 d . . .
C306 C 0.7067(13) -0.4082(12) 0.0533(3) 0.048(3) Uani 1 1 d . . .
H30A H 0.7612 -0.4875 0.0515 0.072 Uiso 1 1 calc R . .
H30B H 0.7480 -0.3337 0.0416 0.072 Uiso 1 1 calc R . .
H30C H 0.6185 -0.4241 0.0411 0.072 Uiso 1 1 calc R . .
C307 C 0.8235(13) -0.5797(13) 0.1260(4) 0.059(4) Uani 1 1 d U . .
H30D H 0.9037 -0.5692 0.1426 0.089 Uiso 1 1 calc R . .
H30E H 0.8481 -0.5986 0.1013 0.089 Uiso 1 1 calc R . .
H30F H 0.7708 -0.6531 0.1343 0.089 Uiso 1 1 calc R . .
C308 C 0.6850(13) -0.4570(15) 0.1939(3) 0.065(4) Uani 1 1 d . . .
H30G H 0.7652 -0.5092 0.1998 0.098 Uiso 1 1 calc R . .
H30H H 0.6072 -0.5142 0.1942 0.098 Uiso 1 1 calc R . .
H30I H 0.6801 -0.3863 0.2119 0.098 Uiso 1 1 calc R . .
C309 C 0.5158(11) -0.2112(14) 0.1691(3) 0.052(3) Uani 1 1 d . . .
H30J H 0.4870 -0.1274 0.1577 0.078 Uiso 1 1 calc R . .
H30K H 0.5644 -0.1934 0.1929 0.078 Uiso 1 1 calc R . .
H30L H 0.4384 -0.2660 0.1726 0.078 Uiso 1 1 calc R . .
C310 C 0.5208(11) -0.1840(12) 0.0805(3) 0.045(3) Uani 1 1 d . . .
H31A H 0.4965 -0.1048 0.0937 0.067 Uiso 1 1 calc R . .
H31B H 0.4406 -0.2328 0.0719 0.067 Uiso 1 1 calc R . .
H31C H 0.5682 -0.1580 0.0595 0.067 Uiso 1 1 calc R . .
C401 C 0.7538(10) 0.7711(12) 0.3554(3) 0.036(2) Uani 1 1 d . . .
C402 C 0.7510(10) 0.7625(13) 0.3939(3) 0.038(3) Uani 1 1 d . . .
C403 C 0.8550(11) 0.6744(11) 0.4084(3) 0.033(3) Uani 1 1 d . . .
C404 C 0.9266(10) 0.6329(12) 0.3767(4) 0.041(3) Uani 1 1 d . . .
C405 C 0.8625(11) 0.6955(12) 0.3439(3) 0.034(3) Uani 1 1 d . . .
C406 C 0.9211(13) 0.7056(14) 0.3074(3) 0.057(4) Uani 1 1 d . . .
H40A H 0.8505 0.7242 0.2882 0.086 Uiso 1 1 calc R . .
H40B H 0.9642 0.6220 0.3022 0.086 Uiso 1 1 calc R . .
H40C H 0.9863 0.7773 0.3084 0.086 Uiso 1 1 calc R . .
C407 C 1.0498(11) 0.5493(14) 0.3772(3) 0.052(4) Uani 1 1 d . . .
H40D H 1.1144 0.5933 0.3630 0.078 Uiso 1 1 calc R . .
H40E H 1.0273 0.4627 0.3664 0.078 Uiso 1 1 calc R . .
H40F H 1.0877 0.5377 0.4024 0.078 Uiso 1 1 calc R . .
C408 C 0.8971(13) 0.6475(14) 0.4483(3) 0.052(3) Uani 1 1 d . . .
H40G H 0.9045 0.7313 0.4616 0.078 Uiso 1 1 calc R . .
H40H H 0.9829 0.6025 0.4504 0.078 Uiso 1 1 calc R . .
H40I H 0.8311 0.5912 0.4585 0.078 Uiso 1 1 calc R . .
C409 C 0.6682(13) 0.8445(13) 0.4183(4) 0.059(4) Uani 1 1 d . . .
H40J H 0.5942 0.8851 0.4034 0.089 Uiso 1 1 calc R . .
H40K H 0.7233 0.9139 0.4304 0.089 Uiso 1 1 calc R . .
H40L H 0.6339 0.7872 0.4367 0.089 Uiso 1 1 calc R . .
C410 C 0.6720(13) 0.8711(12) 0.3307(3) 0.053(3) Uani 1 1 d . . .
H41A H 0.5977 0.9036 0.3435 0.079 Uiso 1 1 calc R . .
H41B H 0.6382 0.8274 0.3080 0.079 Uiso 1 1 calc R . .
H41C H 0.7284 0.9456 0.3251 0.079 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zr1 0.0273(6) 0.0280(5) 0.0288(5) 0.0003(5) 0.0011(4) 0.0020(5)
Zr2 0.0283(6) 0.0283(5) 0.0235(4) -0.0001(5) 0.0024(3) 0.0010(5)
C1 0.057(7) 0.071(7) 0.088(7) 0.000(6) 0.018(6) 0.003(6)
N2 0.052(6) 0.058(8) 0.035(5) 0.003(5) 0.015(4) 0.010(5)
C3 0.063(7) 0.058(7) 0.068(7) -0.008(6) 0.014(5) 0.021(6)
C4 0.040(7) 0.040(7) 0.050(7) 0.011(6) -0.011(6) 0.000(6)
N5 0.022(5) 0.036(6) 0.043(5) -0.005(4) 0.001(4) 0.001(4)
C6 0.065(11) 0.062(10) 0.062(9) -0.001(8) -0.004(7) 0.003(8)
C7 0.042(8) 0.057(8) 0.066(8) 0.029(7) 0.010(6) 0.014(6)
N8 0.043(6) 0.036(5) 0.030(5) 0.007(4) -0.005(4) 0.005(4)
C9 0.055(8) 0.022(6) 0.080(9) 0.024(7) -0.002(6) 0.009(7)
C10 0.053(8) 0.043(8) 0.066(8) -0.002(7) 0.010(6) 0.014(7)
N11 0.025(5) 0.026(5) 0.041(5) 0.022(4) 0.002(4) 0.007(4)
C12 0.061(9) 0.027(6) 0.059(8) -0.015(6) 0.002(6) 0.011(6)
O101 0.034(4) 0.028(4) 0.036(4) -0.004(3) 0.003(3) 0.009(3)
C102 0.022(5) 0.028(6) 0.031(5) 0.003(4) 0.002(4) -0.006(4)
C103 0.028(6) 0.025(5) 0.028(5) 0.004(4) 0.007(4) -0.006(5)
C104 0.032(6) 0.029(6) 0.037(6) 0.000(5) -0.004(5) -0.002(5)
C105 0.027(6) 0.019(5) 0.044(6) -0.010(5) 0.001(5) 0.001(4)
C106 0.030(6) 0.033(6) 0.029(5) -0.003(5) 0.003(4) 0.002(5)
C107 0.030(6) 0.020(5) 0.027(5) 0.001(4) -0.002(4) -0.008(4)
C108 0.029(6) 0.034(6) 0.026(5) 0.008(6) 0.005(4) -0.019(6)
O109 0.052(5) 0.034(4) 0.018(3) 0.001(3) 0.003(3) 0.008(4)
C110 0.057(7) 0.044(6) 0.030(5) 0.010(6) 0.007(5) -0.012(7)
C111 0.048(7) 0.027(6) 0.031(6) 0.010(5) 0.002(5) -0.003(5)
N112 0.030(5) 0.020(4) 0.028(4) -0.003(4) -0.008(4) -0.005(4)
C113 0.053(7) 0.022(6) 0.043(6) -0.004(5) -0.009(5) 0.001(5)
C114 0.058(8) 0.055(9) 0.043(6) 0.013(7) -0.002(6) -0.018(7)
C115 0.072(9) 0.036(8) 0.050(7) 0.002(6) -0.012(6) -0.011(6)
C116 0.037(7) 0.033(6) 0.065(8) 0.003(6) -0.018(6) -0.010(5)
C117 0.045(7) 0.033(7) 0.043(6) 0.003(6) 0.004(5) -0.003(6)
C118 0.069(6) 0.081(7) 0.072(6) 0.009(7) 0.001(5) 0.023(6)
C119 0.055(6) 0.058(7) 0.093(7) 0.002(6) 0.007(6) 0.003(5)
C120 0.043(8) 0.090(12) 0.057(8) 0.003(8) -0.004(6) 0.010(7)
C121 0.028(6) 0.052(7) 0.028(6) 0.001(5) 0.002(4) -0.005(5)
C122 0.041(7) 0.041(7) 0.047(7) -0.008(6) -0.001(5) 0.008(5)
C123 0.061(8) 0.042(7) 0.022(5) -0.004(5) 0.005(5) 0.000(6)
C124 0.053(8) 0.052(7) 0.020(5) 0.010(5) 0.004(5) 0.006(6)
O201 0.035(4) 0.021(4) 0.023(3) 0.002(3) 0.009(3) 0.006(3)
C202 0.032(6) 0.014(5) 0.034(5) -0.002(4) 0.008(4) -0.011(4)
C203 0.044(7) 0.034(6) 0.017(5) -0.001(4) -0.003(4) 0.004(5)
C204 0.032(6) 0.042(6) 0.022(4) -0.010(5) 0.005(4) -0.010(6)
C205 0.014(5) 0.051(7) 0.042(6) 0.005(6) -0.005(4) -0.004(5)
C206 0.038(6) 0.027(5) 0.028(5) -0.002(4) -0.011(5) -0.001(5)
C207 0.017(5) 0.035(6) 0.030(5) 0.009(5) -0.004(4) -0.008(5)
C208 0.022(6) 0.032(6) 0.024(5) 0.011(4) -0.002(4) -0.015(5)
O209 0.041(5) 0.040(4) 0.032(4) 0.014(3) 0.001(3) -0.002(3)
C211 0.044(7) 0.064(8) 0.016(5) -0.004(5) 0.002(5) 0.002(6)
C212 0.035(6) 0.039(6) 0.027(5) -0.002(5) -0.003(4) 0.003(6)
N212 0.027(5) 0.026(5) 0.028(4) 0.003(4) 0.008(3) 0.004(4)
C213 0.037(7) 0.042(7) 0.023(5) -0.006(5) 0.011(5) -0.011(5)
C214 0.040(7) 0.031(7) 0.058(7) 0.001(7) 0.008(5) -0.003(6)
C215 0.046(8) 0.050(8) 0.047(7) -0.016(6) 0.001(6) -0.016(6)
C216 0.039(8) 0.070(9) 0.061(8) -0.013(7) 0.009(6) -0.015(7)
C217 0.028(6) 0.041(7) 0.050(6) -0.011(5) 0.008(4) 0.006(5)
C218 0.066(7) 0.073(8) 0.081(7) -0.010(6) -0.012(6) 0.017(6)
C219 0.074(7) 0.071(7) 0.069(6) 0.007(6) -0.006(5) 0.017(6)
C220 0.079(8) 0.081(8) 0.108(8) -0.006(7) 0.018(7) 0.004(6)
C221 0.047(7) 0.040(6) 0.025(5) -0.011(5) 0.007(5) 0.001(5)
C222 0.037(7) 0.042(7) 0.036(6) 0.007(5) 0.009(5) 0.006(5)
C223 0.056(8) 0.026(6) 0.038(6) 0.003(5) -0.006(5) -0.001(5)
C224 0.072(10) 0.042(7) 0.044(7) 0.005(6) 0.016(6) 0.007(7)
C301 0.041(7) 0.011(5) 0.048(6) 0.004(5) -0.006(5) -0.008(4)
C302 0.028(6) 0.046(7) 0.040(6) -0.007(5) 0.009(5) -0.018(5)
C303 0.052(8) 0.036(7) 0.052(8) 0.010(6) -0.012(6) -0.022(6)
C304 0.042(7) 0.029(7) 0.056(7) -0.009(6) -0.002(5) -0.001(5)
C305 0.036(8) 0.043(8) 0.050(7) 0.000(6) -0.004(5) -0.001(6)
C306 0.066(9) 0.042(7) 0.034(6) -0.003(6) -0.002(6) -0.003(6)
C307 0.061(6) 0.046(6) 0.067(6) 0.011(5) -0.008(5) -0.009(5)
C308 0.065(9) 0.062(10) 0.065(8) 0.010(8) -0.015(7) -0.020(8)
C309 0.037(7) 0.065(9) 0.055(7) 0.000(7) 0.008(5) -0.032(7)
C310 0.034(7) 0.060(9) 0.041(6) -0.012(6) 0.006(5) 0.001(5)
C401 0.044(6) 0.030(6) 0.036(5) -0.007(6) 0.006(4) -0.028(6)
C402 0.042(6) 0.039(7) 0.034(5) -0.016(6) -0.001(4) -0.009(6)
C403 0.027(6) 0.039(7) 0.033(6) 0.005(5) 0.010(5) -0.021(5)
C404 0.011(6) 0.042(7) 0.072(8) -0.008(6) 0.011(5) -0.013(5)
C405 0.036(7) 0.044(7) 0.022(5) -0.003(5) 0.007(4) -0.006(5)
C406 0.058(9) 0.061(9) 0.056(8) 0.003(7) 0.027(7) -0.025(7)
C407 0.024(6) 0.064(10) 0.067(8) -0.008(7) 0.001(5) -0.014(6)
C408 0.045(8) 0.063(9) 0.044(7) 0.004(7) -0.015(6) -0.019(6)
C409 0.058(9) 0.040(7) 0.078(10) -0.005(7) 0.001(7) -0.015(7)
C410 0.075(10) 0.033(7) 0.050(7) 0.014(6) -0.003(7) -0.017(6)

_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 N2 2.078(9) . ?
Zr1 O101 2.140(7) . ?
Zr1 N5 2.144(9) . ?
Zr1 N112 2.361(8) . ?
Zr1 C304 2.532(11) . ?
Zr1 C305 2.553(12) . ?
Zr1 C303 2.612(12) . ?
Zr1 C301 2.630(10) . ?
Zr1 C302 2.667(10) . ?
Zr2 N8 2.068(9) . ?
Zr2 O201 2.144(6) . ?
Zr2 N11 2.221(9) . ?
Zr2 N212 2.385(8) . ?
Zr2 C404 2.558(10) . ?
Zr2 C405 2.587(11) . ?
Zr2 C401 2.587(12) . ?
Zr2 C403 2.590(10) . ?
Zr2 C402 2.631(12) . ?
C1 N2 1.445(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N2 C3 1.427(15) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 N5 1.384(13) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N5 C6 1.425(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N8 1.451(13) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N8 C9 1.459(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N11 1.419(14) . ?
C10 H10C 0.9600 . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
N11 C12 1.334(14) . ?
C12 H11S 0.9600 . ?
C12 H11T 0.9600 . ?
C12 H11U 0.9600 . ?
O101 C102 1.319(11) . ?
C102 C107 1.395(13) . ?
C102 C103 1.450(13) . ?
C103 C104 1.415(14) . ?
C103 C121 1.518(14) . ?
C104 C105 1.396(14) . ?
C104 H10A 0.9300 . ?
C105 C106 1.344(14) . ?
C105 C117 1.541(15) . ?
C106 C107 1.441(14) . ?
C106 H10B 0.9300 . ?
C107 C108 1.420(13) . ?
C108 N112 1.324(13) . ?
C108 O109 1.339(12) . ?
O109 C110 1.432(11) . ?
C110 C111 1.535(15) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 N112 1.507(12) . ?
C111 C113 1.552(15) . ?
C111 H11C 0.9800 . ?
C113 C114 1.516(16) . ?
C113 C115 1.523(14) . ?
C113 C116 1.557(14) . ?
C114 H11D 0.9600 . ?
C114 H11E 0.9600 . ?
C114 H11F 0.9600 . ?
C115 H11G 0.9600 . ?
C115 H11H 0.9600 . ?
C115 H11I 0.9600 . ?
C116 H11J 0.9600 . ?
C116 H11K 0.9600 . ?
C116 H11L 0.9600 . ?
C117 C118 1.496(16) . ?
C117 C119 1.517(17) . ?
C117 C120 1.539(15) . ?
C118 H11M 0.9600 . ?
C118 H11N 0.9600 . ?
C118 H11O 0.9600 . ?
C119 H11P 0.9600 . ?
C119 H11Q 0.9600 . ?
C119 H11R 0.9600 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C121 C124 1.549(14) . ?
C121 C122 1.560(14) . ?
C121 C123 1.567(15) . ?
C122 H12D 0.9600 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
C124 H12J 0.9600 . ?
C124 H12K 0.9600 . ?
C124 H12L 0.9600 . ?
O201 C202 1.344(12) . ?
C202 C207 1.387(13) . ?
C202 C203 1.395(13) . ?
C203 C204 1.408(15) . ?
C203 C221 1.557(14) . ?
C204 C205 1.390(14) . ?
C204 H20A 0.9300 . ?
C205 C206 1.375(15) . ?
C205 C217 1.545(15) . ?
C206 C207 1.422(14) . ?
C206 H20B 0.9300 . ?
C207 C208 1.416(14) . ?
C208 N212 1.323(13) . ?
C208 O209 1.376(11) . ?
O209 C211 1.440(12) . ?
C211 C212 1.512(15) . ?
C211 H21A 0.9700 . ?
C211 H21B 0.9700 . ?
C212 N212 1.507(11) . ?
C212 C213 1.586(15) . ?
C212 H21C 0.9800 . ?
C213 C215 1.504(14) . ?
C213 C214 1.506(16) . ?
C213 C216 1.566(16) . ?
C214 H21D 0.9600 . ?
C214 H21E 0.9600 . ?
C214 H21F 0.9600 . ?
C215 H21G 0.9600 . ?
C215 H21H 0.9600 . ?
C215 H21I 0.9600 . ?
C216 H21J 0.9600 . ?
C216 H21K 0.9600 . ?
C216 H21L 0.9600 . ?
C217 C219 1.520(15) . ?
C217 C220 1.528(19) . ?
C217 C218 1.533(16) . ?
C218 H21M 0.9600 . ?
C218 H21N 0.9600 . ?
C218 H21O 0.9600 . ?
C219 H21P 0.9600 . ?
C219 H21Q 0.9600 . ?
C219 H21R 0.9600 . ?
C220 H22D 0.9600 . ?
C220 H22E 0.9600 . ?
C220 H22F 0.9600 . ?
C221 C222 1.533(15) . ?
C221 C224 1.533(15) . ?
C221 C223 1.543(15) . ?
C222 H22G 0.9600 . ?
C222 H22H 0.9600 . ?
C222 H22I 0.9600 . ?
C223 H22J 0.9600 . ?
C223 H22K 0.9600 . ?
C223 H22L 0.9600 . ?
C224 H22M 0.9600 . ?
C224 H22N 0.9600 . ?
C224 H22O 0.9600 . ?
C301 C302 1.400(15) . ?
C301 C305 1.428(16) . ?
C301 C310 1.504(14) . ?
C302 C303 1.437(17) . ?
C302 C309 1.498(16) . ?
C303 C304 1.387(17) . ?
C303 C308 1.471(16) . ?
C304 C305 1.412(16) . ?
C304 C307 1.514(16) . ?
C305 C306 1.500(15) . ?
C306 H30A 0.9600 . ?
C306 H30B 0.9600 . ?
C306 H30C 0.9600 . ?
C307 H30D 0.9600 . ?
C307 H30E 0.9600 . ?
C307 H30F 0.9600 . ?
C308 H30G 0.9600 . ?
C308 H30H 0.9600 . ?
C308 H30I 0.9600 . ?
C309 H30J 0.9600 . ?
C309 H30K 0.9600 . ?
C309 H30L 0.9600 . ?
C310 H31A 0.9600 . ?
C310 H31B 0.9600 . ?
C310 H31C 0.9600 . ?
C401 C402 1.394(13) . ?
C401 C405 1.407(16) . ?
C401 C410 1.519(16) . ?
C402 C403 1.417(16) . ?
C402 C409 1.497(16) . ?
C403 C404 1.457(15) . ?
C403 C408 1.485(14) . ?
C404 C405 1.433(16) . ?
C404 C407 1.478(16) . ?
C405 C406 1.489(14) . ?
C406 H40A 0.9600 . ?
C406 H40B 0.9600 . ?
C406 H40C 0.9600 . ?
C407 H40D 0.9600 . ?
C407 H40E 0.9600 . ?
C407 H40F 0.9600 . ?
C408 H40G 0.9600 . ?
C408 H40H 0.9600 . ?
C408 H40I 0.9600 . ?
C409 H40J 0.9600 . ?
C409 H40K 0.9600 . ?
C409 H40L 0.9600 . ?
C410 H41A 0.9600 . ?
C410 H41B 0.9600 . ?
C410 H41C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zr1 O101 82.0(3) . . ?
N2 Zr1 N5 88.7(4) . . ?
O101 Zr1 N5 137.9(3) . . ?
N2 Zr1 N112 135.4(4) . . ?
O101 Zr1 N112 71.9(3) . . ?
N5 Zr1 N112 87.3(3) . . ?
N2 Zr1 C304 97.4(4) . . ?
O101 Zr1 C304 131.4(3) . . ?
N5 Zr1 C304 90.4(3) . . ?
N112 Zr1 C304 127.0(3) . . ?
N2 Zr1 C305 87.2(4) . . ?
O101 Zr1 C305 99.8(3) . . ?
N5 Zr1 C305 120.8(4) . . ?
N112 Zr1 C305 131.7(4) . . ?
C304 Zr1 C305 32.2(4) . . ?
N2 Zr1 C303 128.3(4) . . ?
O101 Zr1 C303 130.1(4) . . ?
N5 Zr1 C303 87.2(4) . . ?
N112 Zr1 C303 95.8(4) . . ?
C304 Zr1 C303 31.2(4) . . ?
C305 Zr1 C303 52.6(4) . . ?
N2 Zr1 C301 111.2(4) . . ?
O101 Zr1 C301 82.5(3) . . ?
N5 Zr1 C301 138.4(3) . . ?
N112 Zr1 C301 100.7(3) . . ?
C304 Zr1 C301 52.2(3) . . ?
C305 Zr1 C301 31.9(3) . . ?
C303 Zr1 C301 51.6(3) . . ?
N2 Zr1 C302 139.3(4) . . ?
O101 Zr1 C302 98.8(3) . . ?
N5 Zr1 C302 114.3(4) . . ?
N112 Zr1 C302 81.3(3) . . ?
C304 Zr1 C302 52.0(4) . . ?
C305 Zr1 C302 52.3(4) . . ?
C303 Zr1 C302 31.6(4) . . ?
C301 Zr1 C302 30.6(3) . . ?
N8 Zr2 O201 83.9(3) . . ?
N8 Zr2 N11 88.9(3) . . ?
O201 Zr2 N11 138.2(3) . . ?
N8 Zr2 N212 135.5(3) . . ?
O201 Zr2 N212 71.6(2) . . ?
N11 Zr2 N212 85.9(3) . . ?
N8 Zr2 C404 92.9(4) . . ?
O201 Zr2 C404 130.2(3) . . ?
N11 Zr2 C404 91.1(3) . . ?
N212 Zr2 C404 131.3(3) . . ?
N8 Zr2 C405 124.4(4) . . ?
O201 Zr2 C405 132.0(3) . . ?
N11 Zr2 C405 85.1(3) . . ?
N212 Zr2 C405 99.1(3) . . ?
C404 Zr2 C405 32.3(4) . . ?
N8 Zr2 C401 138.4(3) . . ?
O201 Zr2 C401 100.9(3) . . ?
N11 Zr2 C401 111.3(3) . . ?
N212 Zr2 C401 83.6(3) . . ?
C404 Zr2 C401 52.5(4) . . ?
C405 Zr2 C401 31.6(3) . . ?
N8 Zr2 C403 85.9(4) . . ?
O201 Zr2 C403 97.5(3) . . ?
N11 Zr2 C403 123.0(3) . . ?
N212 Zr2 C403 132.7(3) . . ?
C404 Zr2 C403 32.9(3) . . ?
C405 Zr2 C403 53.7(3) . . ?
C401 Zr2 C403 52.5(3) . . ?
N8 Zr2 C402 111.8(4) . . ?
O201 Zr2 C402 82.7(3) . . ?
N11 Zr2 C402 137.3(3) . . ?
N212 Zr2 C402 101.5(3) . . ?
C404 Zr2 C402 52.5(4) . . ?
C405 Zr2 C402 52.2(3) . . ?
C401 Zr2 C402 31.0(3) . . ?
C403 Zr2 C402 31.5(3) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 N2 C1 108.7(10) . . ?
C3 N2 Zr1 131.4(9) . . ?
C1 N2 Zr1 119.5(9) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N5 C4 H4A 109.5 . . ?
N5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4 N5 C6 108.7(9) . . ?
C4 N5 Zr1 127.9(7) . . ?
C6 N5 Zr1 123.3(8) . . ?
N5 C6 H6A 109.5 . . ?
N5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N8 C7 H7A 109.5 . . ?
N8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C7 N8 C9 110.1(9) . . ?
C7 N8 Zr2 140.1(8) . . ?
C9 N8 Zr2 109.7(6) . . ?
N8 C9 H9A 109.5 . . ?
N8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N11 C10 H10C 109.5 . . ?
N11 C10 H10D 109.5 . . ?
H10C C10 H10D 109.5 . . ?
N11 C10 H10E 109.5 . . ?
H10C C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C12 N11 C10 112.0(10) . . ?
C12 N11 Zr2 126.5(7) . . ?
C10 N11 Zr2 121.1(7) . . ?
N11 C12 H11S 109.5 . . ?
N11 C12 H11T 109.5 . . ?
H11S C12 H11T 109.5 . . ?
N11 C12 H11U 109.5 . . ?
H11S C12 H11U 109.5 . . ?
H11T C12 H11U 109.5 . . ?
C102 O101 Zr1 131.3(6) . . ?
O101 C102 C107 120.7(8) . . ?
O101 C102 C103 119.7(8) . . ?
C107 C102 C103 119.6(9) . . ?
C104 C103 C102 115.6(9) . . ?
C104 C103 C121 122.3(9) . . ?
C102 C103 C121 121.9(9) . . ?
C105 C104 C103 123.8(10) . . ?
C105 C104 H10A 118.1 . . ?
C103 C104 H10A 118.1 . . ?
C106 C105 C104 119.3(9) . . ?
C106 C105 C117 123.5(10) . . ?
C104 C105 C117 117.0(9) . . ?
C105 C106 C107 120.1(9) . . ?
C105 C106 H10B 119.9 . . ?
C107 C106 H10B 119.9 . . ?
C102 C107 C108 120.2(9) . . ?
C102 C107 C106 120.5(8) . . ?
C108 C107 C106 119.0(9) . . ?
N112 C108 O109 115.1(8) . . ?
N112 C108 C107 126.6(9) . . ?
O109 C108 C107 118.2(10) . . ?
C108 O109 C110 108.2(8) . . ?
O109 C110 C111 102.8(7) . . ?
O109 C110 H11A 111.2 . . ?
C111 C110 H11A 111.2 . . ?
O109 C110 H11B 111.2 . . ?
C111 C110 H11B 111.2 . . ?
H11A C110 H11B 109.1 . . ?
N112 C111 C110 101.5(8) . . ?
N112 C111 C113 112.7(8) . . ?
C110 C111 C113 115.0(9) . . ?
N112 C111 H11C 109.1 . . ?
C110 C111 H11C 109.1 . . ?
C113 C111 H11C 109.1 . . ?
C108 N112 C111 105.3(8) . . ?
C108 N112 Zr1 120.7(6) . . ?
C111 N112 Zr1 132.8(6) . . ?
C114 C113 C115 109.8(9) . . ?
C114 C113 C111 112.3(9) . . ?
C115 C113 C111 108.0(9) . . ?
C114 C113 C116 107.4(10) . . ?
C115 C113 C116 109.4(9) . . ?
C111 C113 C116 110.0(9) . . ?
C113 C114 H11D 109.5 . . ?
C113 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C113 C115 H11G 109.5 . . ?
C113 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
C113 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C113 C116 H11J 109.5 . . ?
C113 C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
C113 C116 H11L 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C118 C117 C119 110.8(12) . . ?
C118 C117 C120 107.6(10) . . ?
C119 C117 C120 108.4(11) . . ?
C118 C117 C105 110.8(10) . . ?
C119 C117 C105 110.1(10) . . ?
C120 C117 C105 109.0(9) . . ?
C117 C118 H11M 109.5 . . ?
C117 C118 H11N 109.5 . . ?
H11M C118 H11N 109.5 . . ?
C117 C118 H11O 109.5 . . ?
H11M C118 H11O 109.5 . . ?
H11N C118 H11O 109.5 . . ?
C117 C119 H11P 109.5 . . ?
C117 C119 H11Q 109.5 . . ?
H11P C119 H11Q 109.5 . . ?
C117 C119 H11R 109.5 . . ?
H11P C119 H11R 109.5 . . ?
H11Q C119 H11R 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C103 C121 C124 112.5(9) . . ?
C103 C121 C122 109.6(9) . . ?
C124 C121 C122 106.9(9) . . ?
C103 C121 C123 111.1(9) . . ?
C124 C121 C123 107.2(8) . . ?
C122 C121 C123 109.4(9) . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
C121 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C121 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C121 C124 H12J 109.5 . . ?
C121 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C121 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C202 O201 Zr2 132.6(6) . . ?
O201 C202 C207 119.2(9) . . ?
O201 C202 C203 119.9(9) . . ?
C207 C202 C203 120.9(10) . . ?
C202 C203 C204 117.4(9) . . ?
C202 C203 C221 121.9(9) . . ?
C204 C203 C221 120.7(9) . . ?
C205 C204 C203 122.3(9) . . ?
C205 C204 H20A 118.8 . . ?
C203 C204 H20A 118.8 . . ?
C206 C205 C204 119.0(10) . . ?
C206 C205 C217 120.3(10) . . ?
C204 C205 C217 120.7(10) . . ?
C205 C206 C207 120.2(9) . . ?
C205 C206 H20B 119.9 . . ?
C207 C206 H20B 119.9 . . ?
C202 C207 C208 120.4(9) . . ?
C202 C207 C206 119.4(9) . . ?
C208 C207 C206 119.9(9) . . ?
N212 C208 O209 114.3(9) . . ?
N212 C208 C207 128.8(9) . . ?
O209 C208 C207 116.5(9) . . ?
C208 O209 C211 107.0(8) . . ?
O209 C211 C212 103.0(8) . . ?
O209 C211 H21A 111.2 . . ?
C212 C211 H21A 111.2 . . ?
O209 C211 H21B 111.2 . . ?
C212 C211 H21B 111.2 . . ?
H21A C211 H21B 109.1 . . ?
N212 C212 C211 102.7(8) . . ?
N212 C212 C213 111.2(8) . . ?
C211 C212 C213 114.7(8) . . ?
N212 C212 H21C 109.4 . . ?
C211 C212 H21C 109.4 . . ?
C213 C212 H21C 109.4 . . ?
C208 N212 C212 105.5(8) . . ?
C208 N212 Zr2 118.6(6) . . ?
C212 N212 Zr2 134.1(6) . . ?
C215 C213 C214 110.0(10) . . ?
C215 C213 C216 110.3(9) . . ?
C214 C213 C216 108.4(9) . . ?
C215 C213 C212 108.0(8) . . ?
C214 C213 C212 110.0(9) . . ?
C216 C213 C212 110.1(9) . . ?
C213 C214 H21D 109.5 . . ?
C213 C214 H21E 109.5 . . ?
H21D C214 H21E 109.5 . . ?
C213 C214 H21F 109.5 . . ?
H21D C214 H21F 109.5 . . ?
H21E C214 H21F 109.5 . . ?
C213 C215 H21G 109.5 . . ?
C213 C215 H21H 109.5 . . ?
H21G C215 H21H 109.5 . . ?
C213 C215 H21I 109.5 . . ?
H21G C215 H21I 109.5 . . ?
H21H C215 H21I 109.5 . . ?
C213 C216 H21J 109.5 . . ?
C213 C216 H21K 109.5 . . ?
H21J C216 H21K 109.5 . . ?
C213 C216 H21L 109.5 . . ?
H21J C216 H21L 109.5 . . ?
H21K C216 H21L 109.5 . . ?
C219 C217 C220 106.5(12) . . ?
C219 C217 C218 107.4(10) . . ?
C220 C217 C218 108.9(12) . . ?
C219 C217 C205 112.6(10) . . ?
C220 C217 C205 110.3(10) . . ?
C218 C217 C205 111.1(10) . . ?
C217 C218 H21M 109.5 . . ?
C217 C218 H21N 109.5 . . ?
H21M C218 H21N 109.5 . . ?
C217 C218 H21O 109.5 . . ?
H21M C218 H21O 109.5 . . ?
H21N C218 H21O 109.5 . . ?
C217 C219 H21P 109.5 . . ?
C217 C219 H21Q 109.5 . . ?
H21P C219 H21Q 109.5 . . ?
C217 C219 H21R 109.5 . . ?
H21P C219 H21R 109.5 . . ?
H21Q C219 H21R 109.5 . . ?
C217 C220 H22D 109.5 . . ?
C217 C220 H22E 109.5 . . ?
H22D C220 H22E 109.5 . . ?
C217 C220 H22F 109.5 . . ?
H22D C220 H22F 109.5 . . ?
H22E C220 H22F 109.5 . . ?
C222 C221 C224 108.5(10) . . ?
C222 C221 C223 109.5(9) . . ?
C224 C221 C223 107.2(9) . . ?
C222 C221 C203 108.1(8) . . ?
C224 C221 C203 112.2(9) . . ?
C223 C221 C203 111.3(9) . . ?
C221 C222 H22G 109.5 . . ?
C221 C222 H22H 109.5 . . ?
H22G C222 H22H 109.5 . . ?
C221 C222 H22I 109.5 . . ?
H22G C222 H22I 109.5 . . ?
H22H C222 H22I 109.5 . . ?
C221 C223 H22J 109.5 . . ?
C221 C223 H22K 109.5 . . ?
H22J C223 H22K 109.5 . . ?
C221 C223 H22L 109.5 . . ?
H22J C223 H22L 109.5 . . ?
H22K C223 H22L 109.5 . . ?
C221 C224 H22M 109.5 . . ?
C221 C224 H22N 109.5 . . ?
H22M C224 H22N 109.5 . . ?
C221 C224 H22O 109.5 . . ?
H22M C224 H22O 109.5 . . ?
H22N C224 H22O 109.5 . . ?
C302 C301 C305 109.0(10) . . ?
C302 C301 C310 126.1(10) . . ?
C305 C301 C310 124.0(10) . . ?
C302 C301 Zr1 76.2(6) . . ?
C305 C301 Zr1 71.1(6) . . ?
C310 C301 Zr1 127.6(7) . . ?
C301 C302 C303 107.1(10) . . ?
C301 C302 C309 128.3(11) . . ?
C303 C302 C309 123.8(11) . . ?
C301 C302 Zr1 73.2(6) . . ?
C303 C302 Zr1 72.1(6) . . ?
C309 C302 Zr1 128.0(7) . . ?
C304 C303 C302 107.8(10) . . ?
C304 C303 C308 128.9(12) . . ?
C302 C303 C308 121.9(13) . . ?
C304 C303 Zr1 71.2(7) . . ?
C302 C303 Zr1 76.4(6) . . ?
C308 C303 Zr1 129.1(8) . . ?
C303 C304 C305 109.7(10) . . ?
C303 C304 C307 123.7(11) . . ?
C305 C304 C307 126.3(11) . . ?
C303 C304 Zr1 77.5(7) . . ?
C305 C304 Zr1 74.7(7) . . ?
C307 C304 Zr1 119.7(8) . . ?
C304 C305 C301 106.4(10) . . ?
C304 C305 C306 128.8(11) . . ?
C301 C305 C306 123.9(10) . . ?
C304 C305 Zr1 73.1(6) . . ?
C301 C305 Zr1 77.0(6) . . ?
C306 C305 Zr1 124.0(8) . . ?
C305 C306 H30A 109.5 . . ?
C305 C306 H30B 109.5 . . ?
H30A C306 H30B 109.5 . . ?
C305 C306 H30C 109.5 . . ?
H30A C306 H30C 109.5 . . ?
H30B C306 H30C 109.5 . . ?
C304 C307 H30D 109.5 . . ?
C304 C307 H30E 109.5 . . ?
H30D C307 H30E 109.5 . . ?
C304 C307 H30F 109.5 . . ?
H30D C307 H30F 109.5 . . ?
H30E C307 H30F 109.5 . . ?
C303 C308 H30G 109.5 . . ?
C303 C308 H30H 109.5 . . ?
H30G C308 H30H 109.5 . . ?
C303 C308 H30I 109.5 . . ?
H30G C308 H30I 109.5 . . ?
H30H C308 H30I 109.5 . . ?
C302 C309 H30J 109.5 . . ?
C302 C309 H30K 109.5 . . ?
H30J C309 H30K 109.5 . . ?
C302 C309 H30L 109.5 . . ?
H30J C309 H30L 109.5 . . ?
H30K C309 H30L 109.5 . . ?
C301 C310 H31A 109.5 . . ?
C301 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C301 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C402 C401 C405 110.1(10) . . ?
C402 C401 C410 124.5(11) . . ?
C405 C401 C410 124.1(9) . . ?
C402 C401 Zr2 76.3(7) . . ?
C405 C401 Zr2 74.2(7) . . ?
C410 C401 Zr2 126.8(7) . . ?
C401 C402 C403 109.0(10) . . ?
C401 C402 C409 127.8(12) . . ?
C403 C402 C409 122.7(10) . . ?
C401 C402 Zr2 72.8(7) . . ?
C403 C402 Zr2 72.7(7) . . ?
C409 C402 Zr2 127.1(8) . . ?
C402 C403 C404 106.1(9) . . ?
C402 C403 C408 126.9(11) . . ?
C404 C403 C408 126.3(11) . . ?
C402 C403 Zr2 75.8(6) . . ?
C404 C403 Zr2 72.4(6) . . ?
C408 C403 Zr2 124.4(7) . . ?
C405 C404 C403 108.1(10) . . ?
C405 C404 C407 124.1(11) . . ?
C403 C404 C407 127.7(11) . . ?
C405 C404 Zr2 74.9(6) . . ?
C403 C404 Zr2 74.8(6) . . ?
C407 C404 Zr2 119.7(8) . . ?
C401 C405 C404 106.6(9) . . ?
C401 C405 C406 126.5(11) . . ?
C404 C405 C406 125.3(11) . . ?
C401 C405 Zr2 74.2(6) . . ?
C404 C405 Zr2 72.7(6) . . ?
C406 C405 Zr2 129.6(8) . . ?
C405 C406 H40A 109.5 . . ?
C405 C406 H40B 109.5 . . ?
H40A C406 H40B 109.5 . . ?
C405 C406 H40C 109.5 . . ?
H40A C406 H40C 109.5 . . ?
H40B C406 H40C 109.5 . . ?
C404 C407 H40D 109.5 . . ?
C404 C407 H40E 109.5 . . ?
H40D C407 H40E 109.5 . . ?
C404 C407 H40F 109.5 . . ?
H40D C407 H40F 109.5 . . ?
H40E C407 H40F 109.5 . . ?
C403 C408 H40G 109.5 . . ?
C403 C408 H40H 109.5 . . ?
H40G C408 H40H 109.5 . . ?
C403 C408 H40I 109.5 . . ?
H40G C408 H40I 109.5 . . ?
H40H C408 H40I 109.5 . . ?
C402 C409 H40J 109.5 . . ?
C402 C409 H40K 109.5 . . ?
H40J C409 H40K 109.5 . . ?
C402 C409 H40L 109.5 . . ?
H40J C409 H40L 109.5 . . ?
H40K C409 H40L 109.5 . . ?
C401 C410 H41A 109.5 . . ?
C401 C410 H41B 109.5 . . ?
H41A C410 H41B 109.5 . . ?
C401 C410 H41C 109.5 . . ?
H41A C410 H41C 109.5 . . ?
H41B C410 H41C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.123

# END ================================================