# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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# 
#  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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#  from this site to visualise CIF-encoded structures and 
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data_cvd347

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H48 N4 O4 Zr'
_chemical_formula_weight         547.88

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.0054(4)
_cell_length_b                   11.3687(4)
_cell_length_c                   27.7723(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.035(4)
_cell_angle_gamma                90.00
_cell_volume                     2842.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    6179
_cell_measurement_theta_min      2.880
_cell_measurement_theta_max      28.495

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_process_details   abspack

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '255 images at 1.0 deg. in \w and 25 sec.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10977
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5266
_reflns_number_gt                4706
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro Version 1.171.34.40'
_computing_cell_refinement       'CrysAlisPro Version 1.171.34.40'
_computing_data_reduction        'CrysAlisPro Version 1.171.34.40'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_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^)+(0.0269P)^2^+1.7081P] 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_number_reflns         5266
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_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 0.30545(2) 0.775112(18) 0.128541(7) 0.01294(8) Uani 1 1 d . . .
N1 N 0.5272(2) 0.88005(16) 0.15205(6) 0.0143(4) Uani 1 1 d . . .
C2 C 0.6406(2) 0.80172(19) 0.17391(8) 0.0175(5) Uani 1 1 d . . .
H2A H 0.7389 0.8407 0.1729 0.021 Uiso 1 1 calc R . .
H2B H 0.6462 0.7283 0.1549 0.021 Uiso 1 1 calc R . .
C3 C 0.6056(3) 0.7718(2) 0.22544(9) 0.0215(5) Uani 1 1 d . . .
H3A H 0.5004 0.7476 0.2278 0.026 Uiso 1 1 calc R . .
H3B H 0.6689 0.7058 0.2367 0.026 Uiso 1 1 calc R . .
O4 O 0.6324(2) 0.87277(16) 0.25452(6) 0.0293(4) Uani 1 1 d . . .
C5 C 0.5774(3) 0.8597(3) 0.30147(9) 0.0398(7) Uani 1 1 d . . .
H5A H 0.4696 0.8485 0.2998 0.060 Uiso 1 1 calc R . .
H5B H 0.6006 0.9304 0.3203 0.060 Uiso 1 1 calc R . .
H5C H 0.6240 0.7911 0.3169 0.060 Uiso 1 1 calc R . .
C7 C 0.7030(3) 1.0447(2) 0.16536(9) 0.0233(5) Uani 1 1 d . . .
H7A H 0.7228 1.0223 0.1989 0.035 Uiso 1 1 calc R . .
H7B H 0.6975 1.1306 0.1629 0.035 Uiso 1 1 calc R . .
H7C H 0.7831 1.0155 0.1452 0.035 Uiso 1 1 calc R . .
C8 C 0.4526(3) 1.07544(19) 0.12825(9) 0.0203(5) Uani 1 1 d . . .
H8 H 0.4837 1.1553 0.1275 0.024 Uiso 1 1 calc R . .
C9 C 0.3140(3) 1.05158(19) 0.11004(8) 0.0189(5) Uani 1 1 d . . .
C10 C 0.2138(3) 1.1476(2) 0.09143(10) 0.0312(6) Uani 1 1 d . . .
H10A H 0.1822 1.1296 0.0583 0.047 Uiso 1 1 calc R . .
H10B H 0.2674 1.2226 0.0921 0.047 Uiso 1 1 calc R . .
H10C H 0.1263 1.1533 0.1118 0.047 Uiso 1 1 calc R . .
O11 O 0.25801(17) 0.94573(13) 0.10752(6) 0.0177(3) Uani 1 1 d . . .
N12 N 0.4658(2) 0.74161(16) 0.06073(7) 0.0172(4) Uani 1 1 d . . .
C13 C 0.4699(3) 0.8425(2) 0.02765(8) 0.0204(5) Uani 1 1 d . . .
H13A H 0.5580 0.8355 0.0070 0.024 Uiso 1 1 calc R . .
H13B H 0.4803 0.9159 0.0466 0.024 Uiso 1 1 calc R . .
C14 C 0.3316(3) 0.8504(2) -0.00401(9) 0.0230(5) Uani 1 1 d . . .
H14A H 0.2421 0.8467 0.0161 0.028 Uiso 1 1 calc R . .
H14B H 0.3304 0.9262 -0.0215 0.028 Uiso 1 1 calc R . .
O15 O 0.33016(19) 0.75553(15) -0.03746(6) 0.0264(4) Uani 1 1 d . . .
C16 C 0.1944(3) 0.7523(3) -0.06380(10) 0.0335(7) Uani 1 1 d . . .
H16A H 0.1125 0.7389 -0.0417 0.050 Uiso 1 1 calc R . .
H16B H 0.1972 0.6884 -0.0875 0.050 Uiso 1 1 calc R . .
H16C H 0.1793 0.8274 -0.0805 0.050 Uiso 1 1 calc R . .
C6 C 0.5565(2) 0.9916(2) 0.14847(8) 0.0163(5) Uani 1 1 d . . .
C17 C 0.5449(3) 0.6490(2) 0.05079(9) 0.0199(5) Uani 1 1 d . . .
C18 C 0.6388(3) 0.6392(2) 0.00630(9) 0.0270(6) Uani 1 1 d . . .
H18A H 0.5790 0.6607 -0.0222 0.040 Uiso 1 1 calc R . .
H18B H 0.6743 0.5582 0.0030 0.040 Uiso 1 1 calc R . .
H18C H 0.7241 0.6925 0.0093 0.040 Uiso 1 1 calc R . .
C19 C 0.5516(3) 0.5471(2) 0.08173(9) 0.0220(5) Uani 1 1 d . . .
H19 H 0.6082 0.4823 0.0706 0.026 Uiso 1 1 calc R . .
C20 C 0.4860(3) 0.53380(19) 0.12480(9) 0.0195(5) Uani 1 1 d . . .
C21 C 0.5042(3) 0.4234(2) 0.15413(10) 0.0310(6) Uani 1 1 d . . .
H21A H 0.5562 0.4418 0.1845 0.047 Uiso 1 1 calc R . .
H21B H 0.5622 0.3659 0.1361 0.047 Uiso 1 1 calc R . .
H21C H 0.4063 0.3904 0.1609 0.047 Uiso 1 1 calc R . .
O22 O 0.40160(17) 0.61463(13) 0.14430(6) 0.0186(3) Uani 1 1 d . . .
N23 N 0.1219(2) 0.70801(16) 0.09119(7) 0.0175(4) Uani 1 1 d . . .
C24 C 0.1229(3) 0.6075(2) 0.05850(9) 0.0220(5) Uani 1 1 d . . .
H24A H 0.2241 0.5981 0.0457 0.026 Uiso 1 1 calc R . .
H24B H 0.0545 0.6235 0.0310 0.026 Uiso 1 1 calc R . .
C25 C 0.0768(3) 0.4930(2) 0.08258(10) 0.0339(7) Uani 1 1 d . . .
H25A H 0.1439 0.4767 0.1099 0.051 Uiso 1 1 calc R . .
H25B H 0.0820 0.4285 0.0593 0.051 Uiso 1 1 calc R . .
H25C H -0.0251 0.5004 0.0940 0.051 Uiso 1 1 calc R . .
C26 C -0.0264(3) 0.7587(2) 0.09672(9) 0.0225(5) Uani 1 1 d . . .
H26A H -0.0305 0.7981 0.1285 0.027 Uiso 1 1 calc R . .
H26B H -0.1002 0.6942 0.0966 0.027 Uiso 1 1 calc R . .
C27 C -0.0705(3) 0.8475(2) 0.05755(10) 0.0317(6) Uani 1 1 d . . .
H27A H -0.0025 0.9148 0.0589 0.048 Uiso 1 1 calc R . .
H27B H -0.1722 0.8747 0.0628 0.048 Uiso 1 1 calc R . .
H27C H -0.0650 0.8100 0.0259 0.048 Uiso 1 1 calc R . .
N28 N 0.2185(2) 0.79539(15) 0.19651(7) 0.0146(4) Uani 1 1 d . . .
C29 C 0.1728(3) 0.6943(2) 0.22529(9) 0.0192(5) Uani 1 1 d . . .
H29A H 0.2218 0.7003 0.2574 0.023 Uiso 1 1 calc R . .
H29B H 0.2103 0.6220 0.2098 0.023 Uiso 1 1 calc R . .
C30 C 0.0065(3) 0.6800(2) 0.23247(10) 0.0288(6) Uani 1 1 d . . .
H30A H -0.0311 0.7473 0.2506 0.043 Uiso 1 1 calc R . .
H30B H -0.0121 0.6074 0.2504 0.043 Uiso 1 1 calc R . .
H30C H -0.0444 0.6761 0.2010 0.043 Uiso 1 1 calc R . .
C31 C 0.2092(2) 0.9079(2) 0.22167(8) 0.0181(5) Uani 1 1 d . . .
H31A H 0.2937 0.9578 0.2119 0.022 Uiso 1 1 calc R . .
H31B H 0.2201 0.8935 0.2567 0.022 Uiso 1 1 calc R . .
C32 C 0.0651(3) 0.9756(2) 0.21229(9) 0.0243(6) Uani 1 1 d . . .
H32A H 0.0543 0.9923 0.1778 0.037 Uiso 1 1 calc R . .
H32B H 0.0677 1.0497 0.2303 0.037 Uiso 1 1 calc R . .
H32C H -0.0193 0.9281 0.2228 0.037 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 0.01109(12) 0.01297(11) 0.01479(12) -0.00179(8) 0.00088(8) -0.00110(9)
N1 0.0116(9) 0.0171(9) 0.0142(10) -0.0012(7) 0.0019(8) 0.0009(8)
C2 0.0104(11) 0.0176(11) 0.0245(13) -0.0029(9) -0.0010(9) 0.0021(9)
C3 0.0152(12) 0.0228(11) 0.0264(13) 0.0032(10) -0.0040(10) 0.0025(10)
O4 0.0362(11) 0.0333(10) 0.0185(9) -0.0027(8) 0.0015(8) 0.0008(8)
C5 0.0433(18) 0.0561(19) 0.0201(14) 0.0039(13) 0.0010(13) 0.0149(15)
C7 0.0184(12) 0.0192(12) 0.0324(14) -0.0022(10) 0.0011(11) -0.0059(10)
C8 0.0236(13) 0.0121(11) 0.0254(13) 0.0010(9) -0.0002(11) -0.0054(10)
C9 0.0239(13) 0.0153(11) 0.0176(12) 0.0017(9) 0.0011(10) 0.0000(10)
C10 0.0333(15) 0.0212(13) 0.0387(16) 0.0081(11) -0.0094(13) 0.0028(11)
O11 0.0170(8) 0.0148(8) 0.0211(9) 0.0017(6) -0.0035(7) -0.0023(7)
N12 0.0162(10) 0.0189(10) 0.0166(10) -0.0045(8) 0.0005(8) -0.0051(8)
C13 0.0231(13) 0.0194(12) 0.0187(12) -0.0033(10) 0.0052(10) -0.0071(10)
C14 0.0262(13) 0.0216(12) 0.0213(13) 0.0021(10) 0.0027(11) -0.0052(10)
O15 0.0263(9) 0.0318(10) 0.0211(9) -0.0058(7) -0.0021(7) -0.0065(8)
C16 0.0325(15) 0.0464(17) 0.0213(14) 0.0015(12) -0.0043(12) -0.0100(13)
C6 0.0153(11) 0.0181(11) 0.0154(12) -0.0018(9) 0.0015(9) -0.0005(9)
C17 0.0152(12) 0.0241(12) 0.0204(13) -0.0107(10) 0.0009(10) -0.0063(10)
C18 0.0269(14) 0.0290(13) 0.0253(14) -0.0104(11) 0.0100(11) -0.0046(11)
C19 0.0193(12) 0.0174(11) 0.0295(14) -0.0103(10) 0.0025(11) 0.0022(10)
C20 0.0184(12) 0.0114(11) 0.0289(14) -0.0051(10) -0.0003(11) 0.0012(9)
C21 0.0367(16) 0.0158(12) 0.0409(17) 0.0011(11) 0.0098(13) 0.0047(11)
O22 0.0190(8) 0.0150(8) 0.0218(9) -0.0018(7) 0.0043(7) 0.0009(7)
N23 0.0147(10) 0.0200(10) 0.0178(10) -0.0044(8) 0.0013(8) -0.0026(8)
C24 0.0200(12) 0.0245(12) 0.0215(13) -0.0054(10) 0.0030(10) -0.0072(10)
C25 0.0396(17) 0.0244(13) 0.0380(16) -0.0082(12) 0.0059(13) -0.0125(12)
C26 0.0128(11) 0.0295(13) 0.0251(13) -0.0059(10) -0.0018(10) -0.0014(10)
C27 0.0198(13) 0.0359(15) 0.0392(16) -0.0018(13) -0.0077(12) 0.0032(12)
N28 0.0119(9) 0.0153(9) 0.0167(10) -0.0006(7) 0.0009(8) 0.0011(7)
C29 0.0184(12) 0.0195(12) 0.0199(12) 0.0028(9) 0.0013(10) 0.0029(9)
C30 0.0218(13) 0.0269(13) 0.0379(16) 0.0072(12) 0.0057(12) -0.0017(11)
C31 0.0135(11) 0.0221(12) 0.0187(12) -0.0060(10) 0.0001(9) -0.0020(10)
C32 0.0194(13) 0.0210(12) 0.0326(15) -0.0080(10) -0.0002(11) 0.0043(10)

_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 O22 2.0631(15) . ?
Zr1 O11 2.0680(15) . ?
Zr1 N28 2.0696(19) . ?
Zr1 N23 2.0808(18) . ?
Zr1 N1 2.4062(18) . ?
Zr1 N12 2.4240(19) . ?
N1 C6 1.299(3) . ?
N1 C2 1.477(3) . ?
C2 C3 1.510(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O4 1.421(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C5 1.411(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C6 1.517(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.365(3) . ?
C8 C6 1.443(3) . ?
C8 H8 0.9500 . ?
C9 O11 1.306(3) . ?
C9 C10 1.502(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N12 C17 1.303(3) . ?
N12 C13 1.470(3) . ?
C13 C14 1.514(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O15 1.423(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O15 C16 1.414(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.444(3) . ?
C17 C18 1.514(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.352(3) . ?
C19 H19 0.9500 . ?
C20 O22 1.315(3) . ?
C20 C21 1.504(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N23 C24 1.460(3) . ?
N23 C26 1.465(3) . ?
C24 C25 1.524(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.531(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N28 C31 1.461(3) . ?
N28 C29 1.463(3) . ?
C29 C30 1.523(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.527(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
O22 Zr1 O11 166.69(6) . . ?
O22 Zr1 N28 93.97(7) . . ?
O11 Zr1 N28 94.20(7) . . ?
O22 Zr1 N23 96.21(7) . . ?
O11 Zr1 N23 92.57(7) . . ?
N28 Zr1 N23 100.67(7) . . ?
O22 Zr1 N1 92.17(6) . . ?
O11 Zr1 N1 77.16(6) . . ?
N28 Zr1 N1 91.33(7) . . ?
N23 Zr1 N1 164.82(7) . . ?
O22 Zr1 N12 76.84(6) . . ?
O11 Zr1 N12 92.92(6) . . ?
N28 Zr1 N12 165.18(7) . . ?
N23 Zr1 N12 91.96(7) . . ?
N1 Zr1 N12 77.62(6) . . ?
C6 N1 C2 118.65(18) . . ?
C6 N1 Zr1 129.20(15) . . ?
C2 N1 Zr1 112.15(13) . . ?
N1 C2 C3 111.72(18) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
O4 C3 C2 108.70(19) . . ?
O4 C3 H3A 109.9 . . ?
C2 C3 H3A 109.9 . . ?
O4 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C5 O4 C3 112.4(2) . . ?
O4 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C6 126.5(2) . . ?
C9 C8 H8 116.7 . . ?
C6 C8 H8 116.7 . . ?
O11 C9 C8 123.5(2) . . ?
O11 C9 C10 115.0(2) . . ?
C8 C9 C10 121.5(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 O11 Zr1 140.49(14) . . ?
C17 N12 C13 118.6(2) . . ?
C17 N12 Zr1 128.82(16) . . ?
C13 N12 Zr1 112.63(14) . . ?
N12 C13 C14 112.30(19) . . ?
N12 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N12 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
O15 C14 C13 109.4(2) . . ?
O15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
O15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C16 O15 C14 110.79(19) . . ?
O15 C16 H16A 109.5 . . ?
O15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C6 C8 122.9(2) . . ?
N1 C6 C7 122.8(2) . . ?
C8 C6 C7 114.28(19) . . ?
N12 C17 C19 122.7(2) . . ?
N12 C17 C18 123.2(2) . . ?
C19 C17 C18 114.1(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C17 127.0(2) . . ?
C20 C19 H19 116.5 . . ?
C17 C19 H19 116.5 . . ?
O22 C20 C19 123.5(2) . . ?
O22 C20 C21 114.7(2) . . ?
C19 C20 C21 121.8(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 O22 Zr1 140.70(15) . . ?
C24 N23 C26 112.93(18) . . ?
C24 N23 Zr1 125.66(15) . . ?
C26 N23 Zr1 121.40(14) . . ?
N23 C24 C25 113.0(2) . . ?
N23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
N23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N23 C26 C27 114.2(2) . . ?
N23 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
N23 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
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 . . ?
C31 N28 C29 114.06(18) . . ?
C31 N28 Zr1 124.03(14) . . ?
C29 N28 Zr1 121.70(14) . . ?
N28 C29 C30 116.25(19) . . ?
N28 C29 H29A 108.2 . . ?
C30 C29 H29A 108.2 . . ?
N28 C29 H29B 108.2 . . ?
C30 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N28 C31 C32 114.51(18) . . ?
N28 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
N28 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O22 Zr1 N1 C6 174.0(2) . . . . ?
O11 Zr1 N1 C6 2.00(19) . . . . ?
N28 Zr1 N1 C6 -92.0(2) . . . . ?
N23 Zr1 N1 C6 50.4(4) . . . . ?
N12 Zr1 N1 C6 97.9(2) . . . . ?
O22 Zr1 N1 C2 -6.88(14) . . . . ?
O11 Zr1 N1 C2 -178.84(15) . . . . ?
N28 Zr1 N1 C2 87.15(14) . . . . ?
N23 Zr1 N1 C2 -130.4(3) . . . . ?
N12 Zr1 N1 C2 -82.90(14) . . . . ?
C6 N1 C2 C3 101.4(2) . . . . ?
Zr1 N1 C2 C3 -77.88(19) . . . . ?
N1 C2 C3 O4 -72.6(2) . . . . ?
C2 C3 O4 C5 169.3(2) . . . . ?
C6 C8 C9 O11 -1.8(4) . . . . ?
C6 C8 C9 C10 177.9(2) . . . . ?
C8 C9 O11 Zr1 6.4(4) . . . . ?
C10 C9 O11 Zr1 -173.28(18) . . . . ?
O22 Zr1 O11 C9 -42.8(4) . . . . ?
N28 Zr1 O11 C9 84.9(2) . . . . ?
N23 Zr1 O11 C9 -174.1(2) . . . . ?
N1 Zr1 O11 C9 -5.5(2) . . . . ?
N12 Zr1 O11 C9 -82.0(2) . . . . ?
O22 Zr1 N12 C17 5.24(18) . . . . ?
O11 Zr1 N12 C17 176.64(19) . . . . ?
N28 Zr1 N12 C17 58.0(3) . . . . ?
N23 Zr1 N12 C17 -90.68(19) . . . . ?
N1 Zr1 N12 C17 100.47(19) . . . . ?
O22 Zr1 N12 C13 -174.71(15) . . . . ?
O11 Zr1 N12 C13 -3.31(14) . . . . ?
N28 Zr1 N12 C13 -122.0(3) . . . . ?
N23 Zr1 N12 C13 89.37(14) . . . . ?
N1 Zr1 N12 C13 -79.48(14) . . . . ?
C17 N12 C13 C14 103.6(2) . . . . ?
Zr1 N12 C13 C14 -76.5(2) . . . . ?
N12 C13 C14 O15 -69.3(2) . . . . ?
C13 C14 O15 C16 173.16(19) . . . . ?
C2 N1 C6 C8 -179.2(2) . . . . ?
Zr1 N1 C6 C8 -0.1(3) . . . . ?
C2 N1 C6 C7 0.6(3) . . . . ?
Zr1 N1 C6 C7 179.71(16) . . . . ?
C9 C8 C6 N1 -0.8(4) . . . . ?
C9 C8 C6 C7 179.4(2) . . . . ?
C13 N12 C17 C19 178.2(2) . . . . ?
Zr1 N12 C17 C19 -1.8(3) . . . . ?
C13 N12 C17 C18 -1.2(3) . . . . ?
Zr1 N12 C17 C18 178.90(16) . . . . ?
N12 C17 C19 C20 -3.1(4) . . . . ?
C18 C17 C19 C20 176.2(2) . . . . ?
C17 C19 C20 O22 1.6(4) . . . . ?
C17 C19 C20 C21 -178.7(2) . . . . ?
C19 C20 O22 Zr1 6.9(4) . . . . ?
C21 C20 O22 Zr1 -172.75(17) . . . . ?
O11 Zr1 O22 C20 -48.8(4) . . . . ?
N28 Zr1 O22 C20 -176.6(2) . . . . ?
N23 Zr1 O22 C20 82.2(2) . . . . ?
N1 Zr1 O22 C20 -85.1(2) . . . . ?
N12 Zr1 O22 C20 -8.3(2) . . . . ?
O22 Zr1 N23 C24 -38.65(19) . . . . ?
O11 Zr1 N23 C24 131.34(18) . . . . ?
N28 Zr1 N23 C24 -133.89(18) . . . . ?
N1 Zr1 N23 C24 84.5(3) . . . . ?
N12 Zr1 N23 C24 38.32(18) . . . . ?
O22 Zr1 N23 C26 139.93(17) . . . . ?
O11 Zr1 N23 C26 -50.09(18) . . . . ?
N28 Zr1 N23 C26 44.68(18) . . . . ?
N1 Zr1 N23 C26 -97.0(3) . . . . ?
N12 Zr1 N23 C26 -143.11(18) . . . . ?
C26 N23 C24 C25 -82.0(3) . . . . ?
Zr1 N23 C24 C25 96.7(2) . . . . ?
C24 N23 C26 C27 -84.5(2) . . . . ?
Zr1 N23 C26 C27 96.8(2) . . . . ?
O22 Zr1 N28 C31 143.15(16) . . . . ?
O11 Zr1 N28 C31 -26.34(17) . . . . ?
N23 Zr1 N28 C31 -119.76(16) . . . . ?
N1 Zr1 N28 C31 50.88(16) . . . . ?
N12 Zr1 N28 C31 92.2(3) . . . . ?
O22 Zr1 N28 C29 -31.22(16) . . . . ?
O11 Zr1 N28 C29 159.29(16) . . . . ?
N23 Zr1 N28 C29 65.87(16) . . . . ?
N1 Zr1 N28 C29 -123.49(16) . . . . ?
N12 Zr1 N28 C29 -82.2(3) . . . . ?
C31 N28 C29 C30 74.8(3) . . . . ?
Zr1 N28 C29 C30 -110.3(2) . . . . ?
C29 N28 C31 C32 -95.0(2) . . . . ?
Zr1 N28 C31 C32 90.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 957076'
#######################################################################
#
#                 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_cvd359

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H52 N4 O4 Zr'
_chemical_formula_weight         575.94

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   C2/c

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

_cell_length_a                   20.5933(13)
_cell_length_b                   9.7100(5)
_cell_length_c                   17.6258(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.329(8)
_cell_angle_gamma                90.00
_cell_volume                     3131.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    3890
_cell_measurement_theta_min      2.937
_cell_measurement_theta_max      27.424

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   abspack

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      104(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '526 images at 1.0 deg. in \w and 40 sec.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12209
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2769
_reflns_number_gt                2427
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro Version 1.171.34.44'
_computing_cell_refinement       'CrysAlisPro Version 1.171.34.44'
_computing_data_reduction        'CrysAlisPro Version 1.171.34.44'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_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^)+(0.0331P)^2^+0.4768P] 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_number_reflns         2769
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_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 0.0000 0.30674(3) 0.2500 0.01457(11) Uani 1 2 d S . .
N1 N -0.01036(10) 0.50345(19) 0.32685(11) 0.0168(4) Uani 1 1 d . . .
C2 C 0.06039(12) 0.5682(2) 0.38165(13) 0.0204(5) Uani 1 1 d . . .
H2A H 0.0531 0.6673 0.3887 0.024 Uiso 1 1 calc R . .
H2B H 0.0929 0.5604 0.3544 0.024 Uiso 1 1 calc R . .
C3 C 0.09603(12) 0.4985(3) 0.46891(14) 0.0241(5) Uani 1 1 d . . .
H3A H 0.0676 0.5215 0.4998 0.029 Uiso 1 1 calc R . .
H3B H 0.0936 0.3975 0.4606 0.029 Uiso 1 1 calc R . .
C4 C 0.17482(13) 0.5395(3) 0.52363(15) 0.0282(6) Uani 1 1 d . . .
H4A H 0.1960 0.4845 0.5769 0.034 Uiso 1 1 calc R . .
H4B H 0.2036 0.5212 0.4925 0.034 Uiso 1 1 calc R . .
O5 O 0.17822(9) 0.68159(17) 0.54366(10) 0.0307(4) Uani 1 1 d . . .
C6 C 0.24978(14) 0.7217(3) 0.60290(17) 0.0402(7) Uani 1 1 d . . .
H6A H 0.2658 0.6672 0.6552 0.060 Uiso 1 1 calc R . .
H6B H 0.2500 0.8196 0.6164 0.060 Uiso 1 1 calc R . .
H6C H 0.2831 0.7060 0.5781 0.060 Uiso 1 1 calc R . .
C7 C -0.06803(14) 0.6909(2) 0.36945(16) 0.0295(6) Uani 1 1 d . . .
H7A H -0.0292 0.6851 0.4284 0.044 Uiso 1 1 calc R . .
H7B H -0.1152 0.7037 0.3695 0.044 Uiso 1 1 calc R . .
H7C H -0.0586 0.7690 0.3407 0.044 Uiso 1 1 calc R . .
C8 C -0.06970(12) 0.5591(2) 0.32265(14) 0.0201(5) Uani 1 1 d . . .
C9 C -0.14155(12) 0.5025(2) 0.27220(14) 0.0211(5) Uani 1 1 d . . .
H9 H -0.1805 0.5445 0.2785 0.025 Uiso 1 1 calc R . .
C10 C -0.15964(12) 0.3954(2) 0.21653(14) 0.0197(5) Uani 1 1 d . . .
O11 O -0.11214(8) 0.32887(15) 0.20027(9) 0.0184(4) Uani 1 1 d . . .
C11 C -0.23675(12) 0.3446(3) 0.16806(16) 0.0299(6) Uani 1 1 d . . .
H11A H -0.2518 0.3482 0.1067 0.045 Uiso 1 1 calc R . .
H11B H -0.2692 0.4031 0.1811 0.045 Uiso 1 1 calc R . .
H11C H -0.2397 0.2495 0.1848 0.045 Uiso 1 1 calc R . .
N13 N 0.00547(10) 0.17087(18) 0.34296(11) 0.0167(4) Uani 1 1 d . . .
C14 C 0.05447(12) 0.0515(2) 0.36860(14) 0.0233(5) Uani 1 1 d . . .
H14A H 0.0672 0.0294 0.3222 0.028 Uiso 1 1 calc R . .
H14B H 0.0282 -0.0288 0.3759 0.028 Uiso 1 1 calc R . .
C15 C 0.12434(13) 0.0737(3) 0.45068(15) 0.0359(7) Uani 1 1 d . . .
H15A H 0.1535 0.1460 0.4420 0.054 Uiso 1 1 calc R . .
H15B H 0.1525 -0.0121 0.4670 0.054 Uiso 1 1 calc R . .
H15C H 0.1122 0.1016 0.4961 0.054 Uiso 1 1 calc R . .
C16 C -0.03778(13) 0.1810(2) 0.38919(15) 0.0223(5) Uani 1 1 d . . .
H16A H -0.0538 0.2776 0.3872 0.027 Uiso 1 1 calc R . .
H16B H -0.0063 0.1570 0.4498 0.027 Uiso 1 1 calc R . .
C17 C -0.10469(13) 0.0883(3) 0.35412(18) 0.0343(6) Uani 1 1 d . . .
H17A H -0.1354 0.1088 0.2935 0.051 Uiso 1 1 calc R . .
H17B H -0.1326 0.1045 0.3857 0.051 Uiso 1 1 calc R . .
H17C H -0.0892 -0.0083 0.3605 0.051 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 0.01306(17) 0.01345(18) 0.01617(17) 0.000 0.00582(13) 0.000
N1 0.0177(10) 0.0161(10) 0.0163(9) -0.0004(8) 0.0076(8) -0.0023(8)
C2 0.0238(13) 0.0171(12) 0.0218(12) -0.0048(10) 0.0116(10) -0.0027(10)
C3 0.0250(13) 0.0247(13) 0.0201(12) -0.0020(10) 0.0081(11) -0.0025(10)
C4 0.0275(14) 0.0280(14) 0.0250(13) -0.0043(11) 0.0086(11) -0.0002(11)
O5 0.0236(9) 0.0327(11) 0.0320(10) -0.0130(8) 0.0093(8) -0.0062(8)
C6 0.0284(15) 0.053(2) 0.0351(15) -0.0183(14) 0.0109(12) -0.0160(13)
C7 0.0313(14) 0.0204(13) 0.0409(15) -0.0045(12) 0.0201(12) 0.0016(11)
C8 0.0273(13) 0.0156(12) 0.0196(12) 0.0030(9) 0.0125(10) 0.0028(10)
C9 0.0181(12) 0.0192(12) 0.0283(13) 0.0042(10) 0.0126(10) 0.0061(10)
C10 0.0156(12) 0.0194(12) 0.0222(12) 0.0073(10) 0.0072(10) 0.0035(10)
O11 0.0140(8) 0.0187(9) 0.0203(8) -0.0008(6) 0.0060(7) 0.0014(6)
C11 0.0154(13) 0.0342(15) 0.0366(15) 0.0005(11) 0.0089(11) 0.0030(11)
N13 0.0155(9) 0.0170(10) 0.0169(9) 0.0013(8) 0.0069(8) 0.0004(8)
C14 0.0250(13) 0.0209(13) 0.0258(12) 0.0019(10) 0.0132(11) 0.0019(10)
C15 0.0293(15) 0.0414(17) 0.0302(14) 0.0124(12) 0.0078(12) 0.0123(13)
C16 0.0284(13) 0.0174(12) 0.0247(12) 0.0008(10) 0.0153(11) 0.0010(10)
C17 0.0354(15) 0.0237(14) 0.0566(18) 0.0042(13) 0.0322(14) -0.0019(12)

_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 N13 2.0660(18) 2 ?
Zr1 N13 2.0660(18) . ?
Zr1 O11 2.0710(14) . ?
Zr1 O11 2.0710(14) 2 ?
Zr1 N1 2.4070(18) . ?
Zr1 N1 2.4070(18) 2 ?
N1 C8 1.307(3) . ?
N1 C2 1.469(3) . ?
C2 C3 1.525(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.511(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O5 1.418(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O5 C6 1.414(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.514(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.440(3) . ?
C9 C10 1.360(3) . ?
C9 H9 0.9500 . ?
C10 O11 1.309(3) . ?
C10 C11 1.499(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N13 C16 1.460(3) . ?
N13 C14 1.465(3) . ?
C14 C15 1.516(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.520(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
N13 Zr1 N13 100.63(10) 2 . ?
N13 Zr1 O11 94.96(6) 2 . ?
N13 Zr1 O11 92.64(6) . . ?
N13 Zr1 O11 92.64(6) 2 2 ?
N13 Zr1 O11 94.96(6) . 2 ?
O11 Zr1 O11 168.09(8) . 2 ?
N13 Zr1 N1 165.10(6) 2 . ?
N13 Zr1 N1 92.70(7) . . ?
O11 Zr1 N1 77.65(6) . . ?
O11 Zr1 N1 92.82(6) 2 . ?
N13 Zr1 N1 92.70(7) 2 2 ?
N13 Zr1 N1 165.10(6) . 2 ?
O11 Zr1 N1 92.82(6) . 2 ?
O11 Zr1 N1 77.65(6) 2 2 ?
N1 Zr1 N1 74.97(8) . 2 ?
C8 N1 C2 118.65(19) . . ?
C8 N1 Zr1 128.21(15) . . ?
C2 N1 Zr1 113.09(13) . . ?
N1 C2 C3 110.23(18) . . ?
N1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 113.9(2) . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O5 C4 C3 109.33(19) . . ?
O5 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O5 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C6 O5 C4 111.55(19) . . ?
O5 C6 H6A 109.5 . . ?
O5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 123.1(2) . . ?
N1 C8 C7 122.1(2) . . ?
C9 C8 C7 114.8(2) . . ?
C10 C9 C8 127.0(2) . . ?
C10 C9 H9 116.5 . . ?
C8 C9 H9 116.5 . . ?
O11 C10 C9 123.4(2) . . ?
O11 C10 C11 114.6(2) . . ?
C9 C10 C11 122.0(2) . . ?
C10 O11 Zr1 139.35(14) . . ?
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 . . ?
C16 N13 C14 113.01(18) . . ?
C16 N13 Zr1 125.06(14) . . ?
C14 N13 Zr1 121.92(14) . . ?
N13 C14 C15 113.5(2) . . ?
N13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
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 . . ?
N13 C16 C17 113.88(19) . . ?
N13 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
N13 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 957077'
#######################################################################
#
#                 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_cvd396

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H58 N6 O2 Zr'
_chemical_formula_weight         602.02

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   22.7484(11)
_cell_length_b                   9.6640(3)
_cell_length_c                   30.8841(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.737(4)
_cell_angle_gamma                90.00
_cell_volume                     6670.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    112(2)
_cell_measurement_reflns_used    6969
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      28.34

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   abspack

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      112(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '509 images at 1.0 deg. in \w and 50sec'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50110
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         28.38
_reflns_number_total             14891
_reflns_number_gt                9258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.35.11, Oxford Diffraction'
_computing_cell_refinement       'CrysAlisPro 1.171.35.11, Oxford Diffraction'
_computing_data_reduction        'CrysAlisPro 1.171.35.11, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_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^)+(0.0323P)^2^+1.3593P] 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_number_reflns         14891
_refine_ls_number_parameters     717
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.009
_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 0.591745(13) 0.75410(3) 0.343117(10) 0.01726(8) Uani 1 1 d . . .
Zr2 Zr 0.348041(13) 0.98989(3) 0.089971(10) 0.01706(8) Uani 1 1 d . . .
O1 O 0.51665(9) 0.7590(2) 0.37247(7) 0.0198(5) Uani 1 1 d . . .
O2 O 0.67664(9) 0.7495(2) 0.32789(7) 0.0211(5) Uani 1 1 d . . .
O3 O 0.27269(9) 0.9883(2) 0.11873(7) 0.0205(5) Uani 1 1 d . . .
O4 O 0.43353(9) 0.9956(2) 0.07564(7) 0.0205(5) Uani 1 1 d . . .
N1 N 0.61888(11) 0.6010(3) 0.40463(9) 0.0193(6) Uani 1 1 d . . .
N2 N 0.64861(11) 0.8998(3) 0.39868(8) 0.0186(6) Uani 1 1 d . . .
N3 N 0.56057(11) 0.5901(3) 0.30222(8) 0.0198(6) Uani 1 1 d . . .
N4 N 0.56471(11) 0.9188(3) 0.30156(9) 0.0211(6) Uani 1 1 d . . .
N5 N 0.7785(2) 0.3052(7) 0.3639(2) 0.0289(19) Uani 0.620(11) 1 d PDU A 1
C8 C 0.76203(15) 0.4328(4) 0.38283(12) 0.0284(8) Uani 0.50 1 d PD A 1
H8A H 0.7749 0.5115 0.3663 0.034 Uiso 0.620(11) 1 calc PR A 1
H8B H 0.7838 0.4393 0.4136 0.034 Uiso 0.620(11) 1 calc PR A 1
C9 C 0.8431(3) 0.3096(10) 0.3637(3) 0.042(2) Uani 0.620(11) 1 d PDU A 1
H9A H 0.8552 0.2239 0.3509 0.063 Uiso 0.620(11) 1 calc PR A 1
H9B H 0.8651 0.3191 0.3940 0.063 Uiso 0.620(11) 1 calc PR A 1
H9C H 0.8520 0.3888 0.3462 0.063 Uiso 0.620(11) 1 calc PR A 1
C10 C 0.7464(5) 0.2860(11) 0.3191(3) 0.042(3) Uani 0.620(11) 1 d PDU A 1
H10A H 0.7588 0.1987 0.3074 0.063 Uiso 0.620(11) 1 calc PR A 1
H10B H 0.7554 0.3629 0.3007 0.063 Uiso 0.620(11) 1 calc PR A 1
H10C H 0.7033 0.2834 0.3189 0.063 Uiso 0.620(11) 1 calc PR A 1
N5' N 0.7805(3) 0.3768(10) 0.3423(3) 0.025(3) Uani 0.380(11) 1 d PDU A 2
C8' C 0.76203(15) 0.4328(4) 0.38283(12) 0.0284(8) Uani 0.50 1 d PD A 2
H8'1 H 0.7803 0.5255 0.3887 0.034 Uiso 0.380(11) 1 calc PR A 2
H8'2 H 0.7794 0.3726 0.4079 0.034 Uiso 0.380(11) 1 calc PR A 2
C9' C 0.8457(4) 0.3704(15) 0.3470(4) 0.042(3) Uani 0.380(11) 1 d PDU A 2
H9'1 H 0.8627 0.4623 0.3546 0.063 Uiso 0.380(11) 1 calc PR A 2
H9'2 H 0.8561 0.3400 0.3191 0.063 Uiso 0.380(11) 1 calc PR A 2
H9'3 H 0.8618 0.3046 0.3703 0.063 Uiso 0.380(11) 1 calc PR A 2
C10' C 0.7551(9) 0.2410(12) 0.3314(6) 0.043(5) Uani 0.380(11) 1 d PDU A 2
H10D H 0.7114 0.2460 0.3279 0.065 Uiso 0.380(11) 1 calc PR A 2
H10E H 0.7707 0.1760 0.3551 0.065 Uiso 0.380(11) 1 calc PR A 2
H10F H 0.7660 0.2092 0.3038 0.065 Uiso 0.380(11) 1 calc PR A 2
N6 N 0.49415(12) 1.2173(3) 0.43826(9) 0.0246(6) Uani 1 1 d . . .
N7 N 0.37661(11) 0.8324(2) 0.15008(8) 0.0178(6) Uani 1 1 d . . .
N8 N 0.40095(11) 1.1367(3) 0.14754(8) 0.0187(6) Uani 1 1 d . . .
N9 N 0.31766(11) 0.8291(3) 0.04721(8) 0.0189(6) Uani 1 1 d . . .
N10 N 0.31830(11) 1.1555(3) 0.04925(8) 0.0180(6) Uani 1 1 d . . .
N11 N 0.52265(11) 0.4975(3) 0.10823(9) 0.0242(6) Uani 1 1 d . . .
N12 N 0.25118(12) 1.4703(3) 0.18611(9) 0.0245(6) Uani 1 1 d . . .
C1 C 0.60876(15) 0.4511(3) 0.46789(11) 0.0276(8) Uani 1 1 d . . .
H1A H 0.6361 0.3848 0.4580 0.041 Uiso 1 1 calc R . .
H1B H 0.5752 0.4012 0.4765 0.041 Uiso 1 1 calc R . .
H1C H 0.6302 0.5032 0.4932 0.041 Uiso 1 1 calc R . .
C2 C 0.58517(15) 0.5503(3) 0.43063(10) 0.0203(7) Uani 1 1 d . . .
C3 C 0.52282(14) 0.5868(3) 0.42697(11) 0.0229(8) Uani 1 1 d . . .
H3 H 0.5006 0.5365 0.4449 0.027 Uiso 1 1 calc R . .
C4 C 0.49283(14) 0.6857(3) 0.40051(10) 0.0209(7) Uani 1 1 d . . .
C5 C 0.42880(14) 0.7210(4) 0.40187(12) 0.0301(8) Uani 1 1 d . . .
H5A H 0.4263 0.8174 0.4112 0.045 Uiso 1 1 calc R . .
H5B H 0.4141 0.6599 0.4228 0.045 Uiso 1 1 calc R . .
H5C H 0.4043 0.7087 0.3725 0.045 Uiso 1 1 calc R . .
C6 C 0.68331(14) 0.5631(3) 0.41232(11) 0.0216(8) Uani 1 1 d . A .
H6A H 0.6963 0.5348 0.4434 0.026 Uiso 1 1 calc R . .
H6B H 0.7071 0.6451 0.4070 0.026 Uiso 1 1 calc R . .
C7 C 0.69529(14) 0.4463(4) 0.38248(12) 0.0281(8) Uani 1 1 d . . .
H7A H 0.6739 0.4644 0.3520 0.034 Uiso 1 1 calc R A 1
H7B H 0.6799 0.3585 0.3926 0.034 Uiso 1 1 calc R A 1
C11 C 0.73325(15) 1.0393(4) 0.43872(12) 0.0354(9) Uani 1 1 d . . .
H11A H 0.7045 1.1103 0.4437 0.053 Uiso 1 1 calc R . .
H11B H 0.7680 1.0836 0.4299 0.053 Uiso 1 1 calc R . .
H11C H 0.7463 0.9867 0.4660 0.053 Uiso 1 1 calc R . .
C12 C 0.70382(15) 0.9419(3) 0.40242(11) 0.0255(8) Uani 1 1 d . . .
C13 C 0.74223(15) 0.8999(4) 0.37283(12) 0.0303(9) Uani 1 1 d . . .
H13 H 0.7812 0.9392 0.3777 0.036 Uiso 1 1 calc R . .
C14 C 0.72873(15) 0.8098(4) 0.33860(11) 0.0262(8) Uani 1 1 d . . .
C15 C 0.77269(16) 0.7728(4) 0.30967(13) 0.0399(10) Uani 1 1 d . . .
H15A H 0.7766 0.6719 0.3085 0.060 Uiso 1 1 calc R . .
H15B H 0.8117 0.8136 0.3218 0.060 Uiso 1 1 calc R . .
H15C H 0.7584 0.8087 0.2799 0.060 Uiso 1 1 calc R . .
C16 C 0.61354(14) 0.9438(3) 0.43182(10) 0.0190(7) Uani 1 1 d . . .
H16A H 0.6412 0.9697 0.4593 0.023 Uiso 1 1 calc R . .
H16B H 0.5888 0.8653 0.4386 0.023 Uiso 1 1 calc R . .
C17 C 0.57303(14) 1.0659(3) 0.41602(11) 0.0217(8) Uani 1 1 d . . .
H17A H 0.5975 1.1504 0.4157 0.026 Uiso 1 1 calc R . .
H17B H 0.5516 1.0484 0.3856 0.026 Uiso 1 1 calc R . .
C18 C 0.52803(15) 1.0881(3) 0.44605(11) 0.0244(8) Uani 1 1 d . . .
H18A H 0.4995 1.0097 0.4422 0.029 Uiso 1 1 calc R . .
H18B H 0.5496 1.0869 0.4770 0.029 Uiso 1 1 calc R . .
C19 C 0.45427(16) 1.2296(4) 0.46968(12) 0.0394(10) Uani 1 1 d . . .
H19A H 0.4319 1.3166 0.4646 0.059 Uiso 1 1 calc R . .
H19B H 0.4778 1.2288 0.4997 0.059 Uiso 1 1 calc R . .
H19C H 0.4262 1.1516 0.4660 0.059 Uiso 1 1 calc R . .
C20 C 0.46003(17) 1.2260(4) 0.39374(12) 0.0427(11) Uani 1 1 d . . .
H20A H 0.4326 1.1472 0.3881 0.064 Uiso 1 1 calc R . .
H20B H 0.4874 1.2245 0.3727 0.064 Uiso 1 1 calc R . .
H20C H 0.4370 1.3124 0.3903 0.064 Uiso 1 1 calc R . .
C21 C 0.52969(14) 0.4656(3) 0.31348(11) 0.0246(8) Uani 1 1 d . . .
H21A H 0.5380 0.4537 0.3459 0.029 Uiso 1 1 calc R . .
H21B H 0.5459 0.3839 0.3004 0.029 Uiso 1 1 calc R . .
C22 C 0.46202(14) 0.4711(3) 0.29736(11) 0.0281(8) Uani 1 1 d . . .
H22A H 0.4451 0.5475 0.3120 0.042 Uiso 1 1 calc R . .
H22B H 0.4441 0.3836 0.3044 0.042 Uiso 1 1 calc R . .
H22C H 0.4534 0.4857 0.2654 0.042 Uiso 1 1 calc R . .
C23 C 0.57119(15) 0.5884(3) 0.25681(11) 0.0260(8) Uani 1 1 d . . .
H23A H 0.5783 0.6844 0.2479 0.031 Uiso 1 1 calc R . .
H23B H 0.5345 0.5547 0.2372 0.031 Uiso 1 1 calc R . .
C24 C 0.62353(16) 0.4992(4) 0.24981(11) 0.0366(9) Uani 1 1 d . . .
H24A H 0.6604 0.5334 0.2683 0.055 Uiso 1 1 calc R . .
H24B H 0.6274 0.5032 0.2188 0.055 Uiso 1 1 calc R . .
H24C H 0.6166 0.4032 0.2578 0.055 Uiso 1 1 calc R . .
C25 C 0.60064(15) 1.0387(3) 0.29406(11) 0.0289(8) Uani 1 1 d . . .
H25A H 0.6344 1.0481 0.3193 0.035 Uiso 1 1 calc R . .
H25B H 0.5757 1.1230 0.2931 0.035 Uiso 1 1 calc R . .
C26 C 0.62563(18) 1.0300(4) 0.25152(13) 0.0427(11) Uani 1 1 d . . .
H26A H 0.6510 0.9477 0.2524 0.064 Uiso 1 1 calc R . .
H26B H 0.6494 1.1129 0.2486 0.064 Uiso 1 1 calc R . .
H26C H 0.5925 1.0237 0.2263 0.064 Uiso 1 1 calc R . .
C27 C 0.50427(15) 0.9216(3) 0.27442(11) 0.0261(8) Uani 1 1 d . . .
H27A H 0.4880 0.8263 0.2722 0.031 Uiso 1 1 calc R . .
H27B H 0.5073 0.9520 0.2443 0.031 Uiso 1 1 calc R . .
C28 C 0.46025(15) 1.0157(4) 0.29177(12) 0.0329(9) Uani 1 1 d . . .
H28A H 0.4542 0.9820 0.3205 0.049 Uiso 1 1 calc R . .
H28B H 0.4219 1.0157 0.2711 0.049 Uiso 1 1 calc R . .
H28C H 0.4763 1.1101 0.2949 0.049 Uiso 1 1 calc R . .
C29 C 0.36911(14) 0.6871(3) 0.21494(11) 0.0253(8) Uani 1 1 d . . .
H29A H 0.3970 0.6222 0.2051 0.038 Uiso 1 1 calc R . .
H29B H 0.3361 0.6355 0.2237 0.038 Uiso 1 1 calc R . .
H29C H 0.3901 0.7403 0.2402 0.038 Uiso 1 1 calc R . .
C30 C 0.34451(14) 0.7849(3) 0.17769(10) 0.0191(7) Uani 1 1 d . . .
C31 C 0.28251(14) 0.8230(3) 0.17552(11) 0.0221(8) Uani 1 1 d . . .
H31 H 0.2618 0.7767 0.1953 0.027 Uiso 1 1 calc R . .
C32 C 0.25098(14) 0.9176(3) 0.14841(11) 0.0217(7) Uani 1 1 d . . .
C33 C 0.18658(15) 0.9505(4) 0.15023(12) 0.0330(9) Uani 1 1 d . . .
H33A H 0.1834 1.0472 0.1591 0.049 Uiso 1 1 calc R . .
H33B H 0.1728 0.8898 0.1717 0.049 Uiso 1 1 calc R . .
H33C H 0.1617 0.9358 0.1211 0.049 Uiso 1 1 calc R . .
C34 C 0.43972(13) 0.7879(3) 0.15525(10) 0.0192(7) Uani 1 1 d . . .
H34A H 0.4551 0.7648 0.1865 0.023 Uiso 1 1 calc R . .
H34B H 0.4640 0.8652 0.1470 0.023 Uiso 1 1 calc R . .
C35 C 0.44640(14) 0.6625(3) 0.12669(11) 0.0214(7) Uani 1 1 d . . .
H35A H 0.4288 0.5803 0.1386 0.026 Uiso 1 1 calc R . .
H35B H 0.4242 0.6788 0.0964 0.026 Uiso 1 1 calc R . .
C36 C 0.51166(14) 0.6347(3) 0.12537(11) 0.0236(8) Uani 1 1 d . . .
H36A H 0.5260 0.7059 0.1068 0.028 Uiso 1 1 calc R . .
H36B H 0.5353 0.6439 0.1556 0.028 Uiso 1 1 calc R . .
C37 C 0.58666(15) 0.4720(4) 0.11222(12) 0.0377(10) Uani 1 1 d . . .
H37A H 0.5930 0.3775 0.1025 0.057 Uiso 1 1 calc R . .
H37B H 0.6064 0.4831 0.1430 0.057 Uiso 1 1 calc R . .
H37C H 0.6035 0.5381 0.0938 0.057 Uiso 1 1 calc R . .
C38 C 0.49341(15) 0.4816(4) 0.06237(11) 0.0301(8) Uani 1 1 d . . .
H38A H 0.5088 0.5514 0.0443 0.045 Uiso 1 1 calc R . .
H38B H 0.4501 0.4938 0.0599 0.045 Uiso 1 1 calc R . .
H38C H 0.5016 0.3890 0.0520 0.045 Uiso 1 1 calc R . .
C39 C 0.48365(15) 1.2751(3) 0.19073(11) 0.0284(8) Uani 1 1 d . . .
H39A H 0.4545 1.3465 0.1946 0.043 Uiso 1 1 calc R . .
H39B H 0.5196 1.3189 0.1837 0.043 Uiso 1 1 calc R . .
H39C H 0.4944 1.2216 0.2180 0.043 Uiso 1 1 calc R . .
C40 C 0.45657(15) 1.1795(3) 0.15347(11) 0.0208(7) Uani 1 1 d . . .
C41 C 0.49720(15) 1.1400(3) 0.12514(11) 0.0236(8) Uani 1 1 d . . .
H41 H 0.5365 1.1773 0.1322 0.028 Uiso 1 1 calc R . .
C42 C 0.48585(14) 1.0552(3) 0.08923(11) 0.0215(7) Uani 1 1 d . . .
C43 C 0.53231(15) 1.0240(4) 0.06204(11) 0.0308(9) Uani 1 1 d . . .
H43A H 0.5355 0.9236 0.0586 0.046 Uiso 1 1 calc R . .
H43B H 0.5710 1.0609 0.0768 0.046 Uiso 1 1 calc R . .
H43C H 0.5209 1.0671 0.0330 0.046 Uiso 1 1 calc R . .
C44 C 0.36395(14) 1.1807(3) 0.17958(10) 0.0206(7) Uani 1 1 d . . .
H44A H 0.3904 1.2031 0.2079 0.025 Uiso 1 1 calc R . .
H44B H 0.3377 1.1031 0.1848 0.025 Uiso 1 1 calc R . .
C45 C 0.32533(14) 1.3067(3) 0.16364(11) 0.0215(8) Uani 1 1 d . . .
H45A H 0.3514 1.3882 0.1625 0.026 Uiso 1 1 calc R . .
H45B H 0.3028 1.2893 0.1335 0.026 Uiso 1 1 calc R . .
C46 C 0.28174(15) 1.3367(3) 0.19422(11) 0.0267(8) Uani 1 1 d . . .
H46A H 0.2513 1.2623 0.1909 0.032 Uiso 1 1 calc R . .
H46B H 0.3038 1.3346 0.2250 0.032 Uiso 1 1 calc R . .
C47 C 0.21421(18) 1.4948(4) 0.21917(13) 0.0429(10) Uani 1 1 d . . .
H47A H 0.1942 1.5846 0.2137 0.064 Uiso 1 1 calc R . .
H47B H 0.2395 1.4950 0.2486 0.064 Uiso 1 1 calc R . .
H47C H 0.1841 1.4215 0.2175 0.064 Uiso 1 1 calc R . .
C48 C 0.21498(16) 1.4799(4) 0.14225(12) 0.0370(9) Uani 1 1 d . . .
H48A H 0.1846 1.4068 0.1384 0.056 Uiso 1 1 calc R . .
H48B H 0.2406 1.4688 0.1202 0.056 Uiso 1 1 calc R . .
H48C H 0.1953 1.5705 0.1385 0.056 Uiso 1 1 calc R . .
C49 C 0.28295(14) 0.7101(3) 0.05753(11) 0.0246(8) Uani 1 1 d . . .
H49A H 0.2893 0.6987 0.0899 0.030 Uiso 1 1 calc R . .
H49B H 0.2979 0.6256 0.0451 0.030 Uiso 1 1 calc R . .
C50 C 0.21576(15) 0.7241(4) 0.03952(12) 0.0339(9) Uani 1 1 d . . .
H50A H 0.2002 0.8052 0.0528 0.051 Uiso 1 1 calc R . .
H50B H 0.1951 0.6409 0.0468 0.051 Uiso 1 1 calc R . .
H50C H 0.2091 0.7353 0.0074 0.051 Uiso 1 1 calc R . .
C51 C 0.32837(15) 0.8259(3) 0.00183(10) 0.0258(8) Uani 1 1 d . . .
H51A H 0.3394 0.9200 -0.0064 0.031 Uiso 1 1 calc R . .
H51B H 0.2907 0.7999 -0.0181 0.031 Uiso 1 1 calc R . .
C52 C 0.37751(17) 0.7253(4) -0.00516(12) 0.0363(10) Uani 1 1 d . . .
H52A H 0.4154 0.7525 0.0135 0.054 Uiso 1 1 calc R . .
H52B H 0.3818 0.7274 -0.0361 0.054 Uiso 1 1 calc R . .
H52C H 0.3669 0.6315 0.0027 0.054 Uiso 1 1 calc R . .
C53 C 0.35517(14) 1.2730(3) 0.04076(10) 0.0223(7) Uani 1 1 d . . .
H53A H 0.3898 1.2813 0.0653 0.027 Uiso 1 1 calc R . .
H53B H 0.3313 1.3590 0.0400 0.027 Uiso 1 1 calc R . .
C54 C 0.37802(15) 1.2590(4) -0.00260(11) 0.0302(9) Uani 1 1 d . . .
H54A H 0.4042 1.1780 -0.0011 0.045 Uiso 1 1 calc R . .
H54B H 0.4005 1.3424 -0.0075 0.045 Uiso 1 1 calc R . .
H54C H 0.3440 1.2478 -0.0270 0.045 Uiso 1 1 calc R . .
C55 C 0.25702(14) 1.1608(3) 0.02440(10) 0.0209(7) Uani 1 1 d . . .
H55A H 0.2394 1.0670 0.0238 0.025 Uiso 1 1 calc R . .
H55B H 0.2581 1.1876 -0.0064 0.025 Uiso 1 1 calc R . .
C56 C 0.21657(14) 1.2614(3) 0.04309(11) 0.0276(8) Uani 1 1 d . . .
H56A H 0.2122 1.2309 0.0726 0.041 Uiso 1 1 calc R . .
H56B H 0.1772 1.2640 0.0238 0.041 Uiso 1 1 calc R . .
H56C H 0.2344 1.3541 0.0450 0.041 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 0.01698(15) 0.01775(17) 0.01586(16) -0.00196(14) 0.00000(12) -0.00099(13)
Zr2 0.01818(16) 0.01543(17) 0.01587(16) 0.00014(14) -0.00122(12) 0.00052(13)
O1 0.0184(11) 0.0214(13) 0.0182(11) 0.0005(10) 0.0002(9) -0.0001(9)
O2 0.0180(11) 0.0241(13) 0.0210(12) -0.0059(11) 0.0029(9) -0.0012(10)
O3 0.0200(11) 0.0168(12) 0.0241(12) 0.0042(10) 0.0024(10) 0.0015(9)
O4 0.0179(11) 0.0220(12) 0.0207(12) -0.0006(11) 0.0011(9) -0.0007(9)
N1 0.0158(14) 0.0187(15) 0.0212(15) -0.0024(12) -0.0020(12) 0.0016(11)
N2 0.0222(15) 0.0186(15) 0.0153(15) -0.0045(12) 0.0042(12) 0.0013(11)
N3 0.0215(15) 0.0208(15) 0.0154(14) -0.0001(12) -0.0007(12) -0.0009(11)
N4 0.0207(15) 0.0215(15) 0.0203(15) -0.0025(13) 0.0018(12) -0.0038(11)
N5 0.021(3) 0.033(4) 0.031(3) 0.000(3) 0.003(2) 0.012(2)
C8 0.0232(19) 0.032(2) 0.029(2) 0.0002(17) 0.0005(16) 0.0057(15)
C9 0.029(3) 0.056(6) 0.042(5) -0.002(4) 0.009(3) 0.014(4)
C10 0.037(4) 0.044(7) 0.044(6) -0.015(5) 0.007(4) 0.018(5)
N5' 0.025(4) 0.023(5) 0.027(6) -0.003(4) 0.006(4) 0.006(3)
C8' 0.0232(19) 0.032(2) 0.029(2) 0.0002(17) 0.0005(16) 0.0057(15)
C9' 0.028(5) 0.057(9) 0.039(8) 0.008(7) 0.003(5) 0.017(5)
C10' 0.050(10) 0.021(7) 0.060(13) -0.006(8) 0.015(8) 0.001(7)
N6 0.0244(15) 0.0268(16) 0.0226(15) 0.0008(13) 0.0040(12) 0.0066(12)
N7 0.0174(14) 0.0139(14) 0.0198(15) -0.0005(12) -0.0026(12) 0.0013(11)
N8 0.0255(16) 0.0127(14) 0.0172(15) 0.0010(12) 0.0017(12) 0.0010(11)
N9 0.0230(15) 0.0150(15) 0.0176(15) 0.0002(12) 0.0004(12) -0.0014(11)
N10 0.0167(14) 0.0162(14) 0.0190(15) 0.0023(12) -0.0017(11) -0.0010(11)
N11 0.0243(15) 0.0270(16) 0.0219(15) 0.0002(14) 0.0059(12) 0.0086(12)
N12 0.0267(16) 0.0208(16) 0.0272(16) -0.0026(13) 0.0084(13) 0.0029(12)
C1 0.0250(19) 0.030(2) 0.0260(19) 0.0054(16) 0.0015(15) -0.0019(15)
C2 0.0256(19) 0.0198(18) 0.0144(17) -0.0017(14) 0.0012(15) 0.0009(14)
C3 0.0218(18) 0.028(2) 0.0198(18) 0.0012(16) 0.0062(15) -0.0042(14)
C4 0.0191(17) 0.0254(19) 0.0173(17) -0.0052(15) 0.0015(14) -0.0033(14)
C5 0.0220(18) 0.030(2) 0.038(2) -0.0010(18) 0.0061(16) -0.0013(15)
C6 0.0187(18) 0.0238(19) 0.0193(18) -0.0006(15) -0.0045(14) 0.0026(14)
C7 0.0238(19) 0.030(2) 0.028(2) -0.0066(17) -0.0021(16) 0.0052(15)
C11 0.025(2) 0.043(2) 0.037(2) -0.0172(19) 0.0036(17) -0.0105(16)
C12 0.0234(19) 0.025(2) 0.027(2) -0.0021(16) -0.0001(16) -0.0036(14)
C13 0.0183(18) 0.040(2) 0.034(2) -0.0136(18) 0.0081(16) -0.0097(16)
C14 0.0206(18) 0.031(2) 0.028(2) -0.0034(17) 0.0072(15) -0.0031(15)
C15 0.029(2) 0.050(3) 0.045(2) -0.019(2) 0.0197(19) -0.0106(18)
C16 0.0201(17) 0.0191(18) 0.0167(17) -0.0037(14) 0.0003(14) -0.0030(13)
C17 0.0242(19) 0.0205(18) 0.0197(18) -0.0006(15) 0.0024(15) 0.0029(14)
C18 0.0269(19) 0.025(2) 0.0213(19) -0.0005(16) 0.0053(15) 0.0029(15)
C19 0.040(2) 0.042(2) 0.040(2) -0.002(2) 0.0150(19) 0.0144(18)
C20 0.037(2) 0.055(3) 0.034(2) 0.000(2) 0.0015(18) 0.024(2)
C21 0.0286(19) 0.0214(19) 0.0208(18) 0.0002(15) -0.0027(15) -0.0040(14)
C22 0.0276(19) 0.024(2) 0.030(2) 0.0000(17) -0.0008(16) -0.0033(15)
C23 0.033(2) 0.024(2) 0.0191(19) -0.0015(16) -0.0013(15) -0.0034(15)
C24 0.044(2) 0.044(2) 0.022(2) -0.0073(19) 0.0072(18) 0.0061(19)
C25 0.028(2) 0.028(2) 0.028(2) 0.0015(17) -0.0006(16) -0.0065(15)
C26 0.044(2) 0.047(3) 0.040(2) 0.013(2) 0.016(2) -0.007(2)
C27 0.033(2) 0.0224(19) 0.0197(18) 0.0021(16) -0.0037(16) -0.0048(15)
C28 0.0266(19) 0.035(2) 0.034(2) 0.0070(19) -0.0030(16) 0.0010(16)
C29 0.0234(19) 0.027(2) 0.0240(19) 0.0069(16) 0.0008(15) -0.0012(14)
C30 0.0257(18) 0.0118(17) 0.0177(17) -0.0019(14) -0.0010(14) -0.0024(13)
C31 0.0257(19) 0.0214(19) 0.0202(18) 0.0032(15) 0.0068(15) -0.0012(14)
C32 0.0219(18) 0.0188(18) 0.0240(19) -0.0018(15) 0.0034(15) -0.0011(14)
C33 0.0240(19) 0.036(2) 0.040(2) 0.0090(19) 0.0091(17) 0.0049(16)
C34 0.0179(17) 0.0211(18) 0.0169(17) 0.0018(15) -0.0013(13) 0.0023(13)
C35 0.0204(18) 0.0240(19) 0.0186(18) -0.0007(15) 0.0007(14) 0.0001(14)
C36 0.0223(18) 0.030(2) 0.0158(18) -0.0001(16) -0.0025(14) 0.0035(14)
C37 0.031(2) 0.052(3) 0.028(2) -0.0038(19) -0.0005(17) 0.0168(18)
C38 0.0285(19) 0.035(2) 0.027(2) -0.0045(18) 0.0048(16) 0.0004(16)
C39 0.0299(19) 0.031(2) 0.0218(18) -0.0038(17) -0.0020(15) -0.0071(15)
C40 0.0265(19) 0.0157(18) 0.0175(17) -0.0002(15) -0.0032(15) -0.0002(14)
C41 0.0194(18) 0.027(2) 0.0222(19) 0.0001(16) -0.0019(15) -0.0040(14)
C42 0.0204(18) 0.0198(18) 0.0232(18) 0.0065(15) 0.0012(15) 0.0029(13)
C43 0.0267(19) 0.038(2) 0.028(2) 0.0004(18) 0.0061(16) -0.0023(16)
C44 0.0278(19) 0.0178(18) 0.0154(17) 0.0003(15) 0.0021(14) -0.0010(14)
C45 0.0239(18) 0.0178(18) 0.0220(19) -0.0015(15) 0.0026(15) -0.0002(14)
C46 0.033(2) 0.0215(19) 0.028(2) 0.0013(16) 0.0112(16) 0.0018(15)
C47 0.050(3) 0.035(2) 0.052(3) 0.005(2) 0.031(2) 0.0074(19)
C48 0.029(2) 0.037(2) 0.040(2) -0.007(2) -0.0052(18) 0.0061(17)
C49 0.0259(19) 0.0208(18) 0.0244(19) -0.0016(16) -0.0024(15) -0.0048(14)
C50 0.027(2) 0.031(2) 0.040(2) -0.0023(19) -0.0032(17) -0.0076(16)
C51 0.036(2) 0.0197(19) 0.0189(18) 0.0005(15) -0.0011(16) -0.0008(15)
C52 0.053(3) 0.030(2) 0.029(2) -0.0036(18) 0.0153(19) 0.0001(18)
C53 0.0231(17) 0.0202(18) 0.0210(18) 0.0017(15) -0.0022(14) -0.0043(14)
C54 0.0288(19) 0.035(2) 0.027(2) 0.0061(18) 0.0064(16) -0.0019(16)
C55 0.0252(18) 0.0179(18) 0.0169(17) 0.0014(15) -0.0036(14) 0.0010(14)
C56 0.0238(18) 0.029(2) 0.028(2) 0.0008(17) 0.0001(15) 0.0019(15)

_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 N4 2.065(3) . ?
Zr1 N3 2.068(3) . ?
Zr1 O2 2.072(2) . ?
Zr1 O1 2.078(2) . ?
Zr1 N1 2.396(3) . ?
Zr1 N2 2.403(2) . ?
Zr2 N10 2.070(2) . ?
Zr2 O3 2.072(2) . ?
Zr2 N9 2.073(2) . ?
Zr2 O4 2.074(2) . ?
Zr2 N7 2.395(3) . ?
Zr2 N8 2.414(3) . ?
O1 C4 1.312(4) . ?
O2 C14 1.306(4) . ?
O3 C32 1.311(4) . ?
O4 C42 1.318(4) . ?
N1 C2 1.305(4) . ?
N1 C6 1.486(4) . ?
N2 C12 1.305(4) . ?
N2 C16 1.473(4) . ?
N3 C23 1.467(4) . ?
N3 C21 1.467(4) . ?
N4 C25 1.462(4) . ?
N4 C27 1.471(4) . ?
N5 C8 1.444(6) . ?
N5 C10 1.451(9) . ?
N5 C9 1.470(7) . ?
C8 C7 1.522(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N5' C10' 1.448(12) . ?
N5' C9' 1.464(10) . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
N6 C20 1.450(4) . ?
N6 C19 1.452(4) . ?
N6 C18 1.464(4) . ?
N7 C30 1.305(4) . ?
N7 C34 1.478(4) . ?
N8 C40 1.311(4) . ?
N8 C44 1.476(4) . ?
N9 C49 1.463(4) . ?
N9 C51 1.467(4) . ?
N10 C55 1.462(4) . ?
N10 C53 1.464(4) . ?
N11 C38 1.457(4) . ?
N11 C37 1.459(4) . ?
N11 C36 1.466(4) . ?
N12 C48 1.451(4) . ?
N12 C47 1.458(4) . ?
N12 C46 1.465(4) . ?
C1 C2 1.517(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.445(4) . ?
C3 C4 1.356(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.504(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.514(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C11 C12 1.520(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.436(5) . ?
C13 C14 1.360(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.503(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.520(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.519(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.528(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.518(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.522(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.513(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.447(4) . ?
C31 C32 1.352(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.510(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.523(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.517(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.514(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.438(5) . ?
C41 C42 1.365(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.498(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.529(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.519(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.532(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.527(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.530(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.525(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
N4 Zr1 N3 100.52(10) . . ?
N4 Zr1 O2 93.31(9) . . ?
N3 Zr1 O2 94.20(9) . . ?
N4 Zr1 O1 94.57(9) . . ?
N3 Zr1 O1 93.88(9) . . ?
O2 Zr1 O1 167.51(8) . . ?
N4 Zr1 N1 166.28(9) . . ?
N3 Zr1 N1 91.12(9) . . ?
O2 Zr1 N1 93.06(9) . . ?
O1 Zr1 N1 77.26(8) . . ?
N4 Zr1 N2 92.91(9) . . ?
N3 Zr1 N2 164.37(9) . . ?
O2 Zr1 N2 76.93(8) . . ?
O1 Zr1 N2 92.99(8) . . ?
N1 Zr1 N2 76.73(9) . . ?
N10 Zr2 O3 93.64(9) . . ?
N10 Zr2 N9 99.22(10) . . ?
O3 Zr2 N9 93.63(9) . . ?
N10 Zr2 O4 93.61(9) . . ?
O3 Zr2 O4 167.15(8) . . ?
N9 Zr2 O4 95.67(9) . . ?
N10 Zr2 N7 166.70(9) . . ?
O3 Zr2 N7 77.86(8) . . ?
N9 Zr2 N7 91.58(9) . . ?
O4 Zr2 N7 93.01(8) . . ?
N10 Zr2 N8 93.13(9) . . ?
O3 Zr2 N8 91.57(9) . . ?
N9 Zr2 N8 166.26(9) . . ?
O4 Zr2 N8 77.44(8) . . ?
N7 Zr2 N8 77.09(8) . . ?
C4 O1 Zr1 138.6(2) . . ?
C14 O2 Zr1 140.6(2) . . ?
C32 O3 Zr2 138.85(19) . . ?
C42 O4 Zr2 140.4(2) . . ?
C2 N1 C6 118.9(3) . . ?
C2 N1 Zr1 128.7(2) . . ?
C6 N1 Zr1 112.31(19) . . ?
C12 N2 C16 119.0(3) . . ?
C12 N2 Zr1 128.9(2) . . ?
C16 N2 Zr1 112.10(19) . . ?
C23 N3 C21 112.9(3) . . ?
C23 N3 Zr1 119.6(2) . . ?
C21 N3 Zr1 127.5(2) . . ?
C25 N4 C27 112.7(3) . . ?
C25 N4 Zr1 126.8(2) . . ?
C27 N4 Zr1 120.5(2) . . ?
C8 N5 C10 111.9(6) . . ?
C8 N5 C9 108.2(5) . . ?
C10 N5 C9 109.1(7) . . ?
N5 C8 C7 113.9(3) . . ?
N5 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
N5 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10' N5' C9' 109.7(10) . . ?
N5' C9' H9'1 109.5 . . ?
N5' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
N5' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
N5' C10' H10D 109.5 . . ?
N5' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
N5' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C20 N6 C19 109.8(3) . . ?
C20 N6 C18 112.2(3) . . ?
C19 N6 C18 109.6(3) . . ?
C30 N7 C34 118.5(3) . . ?
C30 N7 Zr2 128.8(2) . . ?
C34 N7 Zr2 112.73(19) . . ?
C40 N8 C44 118.1(3) . . ?
C40 N8 Zr2 128.6(2) . . ?
C44 N8 Zr2 113.24(19) . . ?
C49 N9 C51 112.6(3) . . ?
C49 N9 Zr2 125.4(2) . . ?
C51 N9 Zr2 122.0(2) . . ?
C55 N10 C53 113.6(2) . . ?
C55 N10 Zr2 121.2(2) . . ?
C53 N10 Zr2 125.12(19) . . ?
C38 N11 C37 109.4(3) . . ?
C38 N11 C36 111.6(3) . . ?
C37 N11 C36 110.9(3) . . ?
C48 N12 C47 110.0(3) . . ?
C48 N12 C46 112.6(3) . . ?
C47 N12 C46 109.9(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.7(3) . . ?
N1 C2 C1 122.6(3) . . ?
C3 C2 C1 114.7(3) . . ?
C4 C3 C2 126.5(3) . . ?
C4 C3 H3 116.7 . . ?
C2 C3 H3 116.7 . . ?
O1 C4 C3 123.7(3) . . ?
O1 C4 C5 114.7(3) . . ?
C3 C4 C5 121.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 111.8(2) . . ?
N1 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 110.6(3) . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 123.0(3) . . ?
N2 C12 C11 122.9(3) . . ?
C13 C12 C11 114.1(3) . . ?
C14 C13 C12 126.9(3) . . ?
C14 C13 H13 116.6 . . ?
C12 C13 H13 116.6 . . ?
O2 C14 C13 123.0(3) . . ?
O2 C14 C15 114.6(3) . . ?
C13 C14 C15 122.4(3) . . ?
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 . . ?
N2 C16 C17 112.1(3) . . ?
N2 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 110.5(3) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N6 C18 C17 114.5(3) . . ?
N6 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
N6 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 113.1(3) . . ?
N3 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N3 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 114.6(3) . . ?
N3 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
N3 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 C26 113.6(3) . . ?
N4 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
N4 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 C28 114.6(3) . . ?
N4 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
N4 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C30 C31 122.6(3) . . ?
N7 C30 C29 123.0(3) . . ?
C31 C30 C29 114.4(3) . . ?
C32 C31 C30 126.9(3) . . ?
C32 C31 H31 116.5 . . ?
C30 C31 H31 116.5 . . ?
O3 C32 C31 124.0(3) . . ?
O3 C32 C33 114.3(3) . . ?
C31 C32 C33 121.7(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 C35 111.6(2) . . ?
N7 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
N7 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 111.1(3) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
N11 C36 C35 113.8(3) . . ?
N11 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
N11 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
N11 C37 H37A 109.5 . . ?
N11 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N11 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N11 C38 H38A 109.5 . . ?
N11 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N11 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 C41 123.0(3) . . ?
N8 C40 C39 123.0(3) . . ?
C41 C40 C39 114.1(3) . . ?
C42 C41 C40 127.5(3) . . ?
C42 C41 H41 116.3 . . ?
C40 C41 H41 116.3 . . ?
O4 C42 C41 122.9(3) . . ?
O4 C42 C43 115.0(3) . . ?
C41 C42 C43 122.0(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C44 C45 112.2(3) . . ?
N8 C44 H44A 109.2 . . ?
C45 C44 H44A 109.2 . . ?
N8 C44 H44B 109.2 . . ?
C45 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C44 110.8(3) . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
N12 C46 C45 113.9(3) . . ?
N12 C46 H46A 108.8 . . ?
C45 C46 H46A 108.8 . . ?
N12 C46 H46B 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
N12 C47 H47A 109.5 . . ?
N12 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N12 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N12 C48 H48A 109.5 . . ?
N12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 C50 113.2(3) . . ?
N9 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
N9 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N9 C51 C52 113.9(3) . . ?
N9 C51 H51A 108.8 . . ?
C52 C51 H51A 108.8 . . ?
N9 C51 H51B 108.8 . . ?
C52 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N10 C53 C54 112.8(3) . . ?
N10 C53 H53A 109.0 . . ?
C54 C53 H53A 109.0 . . ?
N10 C53 H53B 109.0 . . ?
C54 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N10 C55 C56 114.0(3) . . ?
N10 C55 H55A 108.7 . . ?
C56 C55 H55A 108.7 . . ?
N10 C55 H55B 108.7 . . ?
C56 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.891
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 957078'
#######################################################################
#
#                 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_cvd340

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H56 N4 O8 Zr'
_chemical_formula_weight         716.03

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           orthorhombic
_symmetry_space_group_name_H-M   Pnna

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

_cell_length_a                   19.2359(18)
_cell_length_b                   18.1915(15)
_cell_length_c                   10.2582(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3589.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    1165
_cell_measurement_theta_min      2.897
_cell_measurement_theta_max      24.992

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   abspack

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12467
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3182
_reflns_number_gt                1830
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro Version 1.171.34.44'
_computing_cell_refinement       'CrysAlisPro Version 1.171.34.44'
_computing_data_reduction        'CrysAlisPro Version 1.171.34.44'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_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^)+(0.0564P)^2^+4.0255P] 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_number_reflns         3182
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.57039(4) 0.7500 0.7500 0.0156(2) Uani 1 2 d S . .
O3 O 0.5079(2) 0.77441(19) 0.9127(4) 0.0220(9) Uani 1 1 d . . .
C10 C 0.4897(3) 0.8337(3) 0.9740(6) 0.0222(14) Uani 1 1 d . . .
C11 C 0.4838(3) 0.8991(3) 0.9145(6) 0.0254(15) Uani 1 1 d . . .
H13 H 0.4779 0.9408 0.9690 0.031 Uiso 1 1 calc R . .
C12 C 0.4854(3) 0.9119(3) 0.7767(6) 0.0221(15) Uani 1 1 d . . .
N2 N 0.5037(2) 0.8603(2) 0.6940(4) 0.0177(11) Uani 1 1 d . . .
C9 C 0.4752(4) 0.8235(3) 1.1159(5) 0.0344(17) Uani 1 1 d . . .
H12A H 0.4396 0.7855 1.1272 0.052 Uiso 1 1 calc R . .
H12B H 0.4586 0.8699 1.1532 0.052 Uiso 1 1 calc R . .
H12C H 0.5180 0.8083 1.1605 0.052 Uiso 1 1 calc R . .
C13 C 0.4640(3) 0.9885(3) 0.7341(6) 0.0301(15) Uani 1 1 d . . .
H14A H 0.5048 1.0151 0.7020 0.045 Uiso 1 1 calc R . .
H14B H 0.4440 1.0149 0.8084 0.045 Uiso 1 1 calc R . .
H14C H 0.4293 0.9849 0.6644 0.045 Uiso 1 1 calc R . .
C14 C 0.4890(3) 0.8773(3) 0.5537(5) 0.0223(14) Uani 1 1 d . . .
H15A H 0.5196 0.8470 0.4975 0.027 Uiso 1 1 calc R . .
H15B H 0.4994 0.9296 0.5363 0.027 Uiso 1 1 calc R . .
C15 C 0.4143(3) 0.8618(3) 0.5210(5) 0.0245(14) Uani 1 1 d . . .
H15C H 0.4028 0.8100 0.5413 0.029 Uiso 1 1 calc R . .
H15D H 0.3833 0.8940 0.5727 0.029 Uiso 1 1 calc R . .
O4 O 0.4052(2) 0.8754(2) 0.3864(4) 0.0298(10) Uani 1 1 d . . .
C16 C 0.3375(3) 0.8573(4) 0.3437(6) 0.0375(17) Uani 1 1 d . . .
H15E H 0.3300 0.8043 0.3536 0.056 Uiso 1 1 calc R . .
H15F H 0.3323 0.8709 0.2518 0.056 Uiso 1 1 calc R . .
H15G H 0.3032 0.8841 0.3961 0.056 Uiso 1 1 calc R . .
O1 O 0.6322(2) 0.8374(2) 0.8305(4) 0.0308(11) Uani 1 1 d . . .
C2 C 0.6489(3) 0.9044(3) 0.7927(6) 0.0286(16) Uani 1 1 d . . .
C3 C 0.6569(3) 0.9217(3) 0.6633(6) 0.0281(15) Uani 1 1 d . . .
H23 H 0.6637 0.9719 0.6416 0.034 Uiso 1 1 calc R . .
C4 C 0.6558(3) 0.8707(3) 0.5605(6) 0.0298(16) Uani 1 1 d . . .
N1 N 0.6359(3) 0.8016(2) 0.5771(5) 0.0262(12) Uani 1 1 d . . .
C1 C 0.6608(4) 0.9579(4) 0.8988(6) 0.0453(19) Uani 1 1 d . . .
H22A H 0.6172 0.9663 0.9459 0.068 Uiso 1 1 calc R . .
H22B H 0.6773 1.0045 0.8618 0.068 Uiso 1 1 calc R . .
H22C H 0.6958 0.9385 0.9591 0.068 Uiso 1 1 calc R . .
C5 C 0.6786(4) 0.9002(4) 0.4288(6) 0.050(2) Uani 1 1 d . . .
H24A H 0.7199 0.8734 0.3993 0.075 Uiso 1 1 calc R . .
H24B H 0.6896 0.9526 0.4367 0.075 Uiso 1 1 calc R . .
H24C H 0.6409 0.8936 0.3655 0.075 Uiso 1 1 calc R . .
C6 C 0.6507(3) 0.7536(4) 0.4553(6) 0.0409(16) Uani 1 1 d . . .
H25A H 0.6178 0.7118 0.4531 0.049 Uiso 1 1 calc R . .
H25B H 0.6435 0.7833 0.3756 0.049 Uiso 1 1 calc R . .
C7 C 0.7257(4) 0.7243(5) 0.4575(7) 0.059(2) Uani 1 1 d . . .
H25C H 0.7587 0.7652 0.4418 0.070 Uiso 1 1 calc R . .
H25D H 0.7360 0.7029 0.5441 0.070 Uiso 1 1 calc R . .
O2 O 0.7338(2) 0.6706(2) 0.3610(4) 0.0440(13) Uani 1 1 d . . .
C8 C 0.8029(4) 0.6465(4) 0.3607(7) 0.059(2) Uani 1 1 d . . .
H25E H 0.8333 0.6869 0.3336 0.088 Uiso 1 1 calc R . .
H25F H 0.8079 0.6054 0.2997 0.088 Uiso 1 1 calc R . .
H25G H 0.8158 0.6304 0.4486 0.088 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 0.0196(4) 0.0143(4) 0.0130(3) -0.0012(4) 0.000 0.000
O3 0.026(2) 0.016(2) 0.024(2) -0.0004(16) 0.0017(19) -0.0012(17)
C10 0.025(4) 0.015(3) 0.027(3) -0.002(3) -0.001(3) -0.002(3)
C11 0.027(4) 0.024(3) 0.025(4) -0.012(3) 0.003(3) -0.004(3)
C12 0.018(3) 0.016(3) 0.032(4) 0.000(3) 0.007(3) -0.002(2)
N2 0.020(3) 0.018(3) 0.015(2) 0.000(2) 0.000(2) -0.004(2)
C9 0.048(5) 0.034(4) 0.022(3) -0.004(3) 0.010(3) -0.005(3)
C13 0.040(4) 0.018(3) 0.032(4) 0.004(3) -0.003(4) 0.001(3)
C14 0.023(3) 0.022(3) 0.022(3) 0.009(3) 0.003(3) 0.002(3)
C15 0.029(4) 0.026(3) 0.019(3) 0.001(3) -0.001(3) 0.003(3)
O4 0.025(2) 0.046(3) 0.019(2) 0.005(2) -0.0038(19) -0.002(2)
C16 0.030(4) 0.055(5) 0.027(4) 0.002(3) -0.013(3) 0.001(3)
O1 0.024(2) 0.028(2) 0.041(3) 0.007(2) -0.001(2) -0.004(2)
C2 0.014(3) 0.028(4) 0.044(4) 0.001(3) -0.001(3) -0.004(3)
C3 0.024(4) 0.021(3) 0.040(4) -0.001(3) 0.008(3) -0.001(3)
C4 0.021(3) 0.038(4) 0.031(4) 0.002(3) 0.002(3) 0.012(3)
N1 0.024(3) 0.016(3) 0.038(3) -0.006(2) -0.009(3) 0.007(2)
C1 0.032(4) 0.057(5) 0.047(4) -0.015(4) 0.001(4) -0.006(4)
C5 0.047(5) 0.066(5) 0.038(4) 0.007(4) 0.007(4) 0.025(4)
C6 0.039(4) 0.057(4) 0.027(3) -0.005(4) 0.001(3) -0.004(4)
C7 0.028(4) 0.119(7) 0.029(4) -0.021(4) 0.007(3) 0.021(4)
O2 0.038(3) 0.056(3) 0.038(3) -0.017(2) 0.003(2) 0.015(2)
C8 0.043(5) 0.079(6) 0.053(5) -0.016(5) 0.007(4) 0.021(4)

_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 O3 2.105(4) 4_566 ?
Zr1 O3 2.105(4) . ?
Zr1 O1 2.150(4) . ?
Zr1 O1 2.150(4) 4_566 ?
Zr1 N1 2.369(5) . ?
Zr1 N1 2.369(5) 4_566 ?
Zr1 N2 2.450(4) . ?
Zr1 N2 2.450(4) 4_566 ?
O3 C10 1.297(6) . ?
C10 C11 1.341(8) . ?
C10 C9 1.494(7) . ?
C11 C12 1.433(7) . ?
C11 H13 0.9500 . ?
C12 N2 1.314(7) . ?
C12 C13 1.517(7) . ?
N2 C14 1.498(7) . ?
C9 H12A 0.9800 . ?
C9 H12B 0.9800 . ?
C9 H12C 0.9800 . ?
C13 H14A 0.9800 . ?
C13 H14B 0.9800 . ?
C13 H14C 0.9800 . ?
C14 C15 1.503(8) . ?
C14 H15A 0.9900 . ?
C14 H15B 0.9900 . ?
C15 O4 1.414(6) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
O4 C16 1.413(7) . ?
C16 H15E 0.9800 . ?
C16 H15F 0.9800 . ?
C16 H15G 0.9800 . ?
O1 C2 1.319(7) . ?
C2 C3 1.373(9) . ?
C2 C1 1.478(8) . ?
C3 C4 1.405(8) . ?
C3 H23 0.9500 . ?
C4 N1 1.325(7) . ?
C4 C5 1.518(8) . ?
N1 C6 1.550(7) . ?
C1 H22A 0.9800 . ?
C1 H22B 0.9800 . ?
C1 H22C 0.9800 . ?
C5 H24A 0.9800 . ?
C5 H24B 0.9800 . ?
C5 H24C 0.9800 . ?
C6 C7 1.538(9) . ?
C6 H25A 0.9900 . ?
C6 H25B 0.9900 . ?
C7 O2 1.399(7) . ?
C7 H25C 0.9900 . ?
C7 H25D 0.9900 . ?
O2 C8 1.400(8) . ?
C8 H25E 0.9800 . ?
C8 H25F 0.9800 . ?
C8 H25G 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zr1 O3 110.3(2) 4_566 . ?
O3 Zr1 O1 140.94(14) 4_566 . ?
O3 Zr1 O1 81.69(15) . . ?
O3 Zr1 O1 81.69(15) 4_566 4_566 ?
O3 Zr1 O1 140.94(14) . 4_566 ?
O1 Zr1 O1 112.9(2) . 4_566 ?
O3 Zr1 N1 78.10(15) 4_566 . ?
O3 Zr1 N1 144.49(14) . . ?
O1 Zr1 N1 72.58(16) . . ?
O1 Zr1 N1 73.23(15) 4_566 . ?
O3 Zr1 N1 144.49(14) 4_566 4_566 ?
O3 Zr1 N1 78.10(15) . 4_566 ?
O1 Zr1 N1 73.23(15) . 4_566 ?
O1 Zr1 N1 72.58(16) 4_566 4_566 ?
N1 Zr1 N1 115.8(2) . 4_566 ?
O3 Zr1 N2 71.80(14) 4_566 . ?
O3 Zr1 N2 73.39(14) . . ?
O1 Zr1 N2 76.91(15) . . ?
O1 Zr1 N2 143.62(15) 4_566 . ?
N1 Zr1 N2 77.19(15) . . ?
N1 Zr1 N2 141.10(15) 4_566 . ?
O3 Zr1 N2 73.39(14) 4_566 4_566 ?
O3 Zr1 N2 71.80(14) . 4_566 ?
O1 Zr1 N2 143.62(15) . 4_566 ?
O1 Zr1 N2 76.91(15) 4_566 4_566 ?
N1 Zr1 N2 141.10(15) . 4_566 ?
N1 Zr1 N2 77.19(15) 4_566 4_566 ?
N2 Zr1 N2 116.9(2) . 4_566 ?
C10 O3 Zr1 135.6(3) . . ?
O3 C10 C11 122.7(5) . . ?
O3 C10 C9 114.8(5) . . ?
C11 C10 C9 122.6(5) . . ?
C10 C11 C12 126.3(5) . . ?
C10 C11 H13 116.9 . . ?
C12 C11 H13 116.9 . . ?
N2 C12 C11 121.8(5) . . ?
N2 C12 C13 122.9(5) . . ?
C11 C12 C13 115.4(5) . . ?
C12 N2 C14 115.0(5) . . ?
C12 N2 Zr1 125.1(4) . . ?
C14 N2 Zr1 119.5(3) . . ?
C10 C9 H12A 109.5 . . ?
C10 C9 H12B 109.5 . . ?
H12A C9 H12B 109.5 . . ?
C10 C9 H12C 109.5 . . ?
H12A C9 H12C 109.5 . . ?
H12B C9 H12C 109.5 . . ?
C12 C13 H14A 109.5 . . ?
C12 C13 H14B 109.5 . . ?
H14A C13 H14B 109.5 . . ?
C12 C13 H14C 109.5 . . ?
H14A C13 H14C 109.5 . . ?
H14B C13 H14C 109.5 . . ?
N2 C14 C15 110.9(5) . . ?
N2 C14 H15A 109.5 . . ?
C15 C14 H15A 109.5 . . ?
N2 C14 H15B 109.5 . . ?
C15 C14 H15B 109.5 . . ?
H15A C14 H15B 108.0 . . ?
O4 C15 C14 107.7(5) . . ?
O4 C15 H15C 110.2 . . ?
C14 C15 H15C 110.2 . . ?
O4 C15 H15D 110.2 . . ?
C14 C15 H15D 110.2 . . ?
H15C C15 H15D 108.5 . . ?
C16 O4 C15 112.1(5) . . ?
O4 C16 H15E 109.5 . . ?
O4 C16 H15F 109.5 . . ?
H15E C16 H15F 109.5 . . ?
O4 C16 H15G 109.5 . . ?
H15E C16 H15G 109.5 . . ?
H15F C16 H15G 109.5 . . ?
C2 O1 Zr1 134.9(4) . . ?
O1 C2 C3 121.5(6) . . ?
O1 C2 C1 115.5(6) . . ?
C3 C2 C1 123.0(6) . . ?
C2 C3 C4 125.0(6) . . ?
C2 C3 H23 117.5 . . ?
C4 C3 H23 117.5 . . ?
N1 C4 C3 122.3(6) . . ?
N1 C4 C5 122.2(6) . . ?
C3 C4 C5 115.5(6) . . ?
C4 N1 C6 112.1(5) . . ?
C4 N1 Zr1 128.7(4) . . ?
C6 N1 Zr1 118.6(4) . . ?
C2 C1 H22A 109.5 . . ?
C2 C1 H22B 109.5 . . ?
H22A C1 H22B 109.5 . . ?
C2 C1 H22C 109.5 . . ?
H22A C1 H22C 109.5 . . ?
H22B C1 H22C 109.5 . . ?
C4 C5 H24A 109.5 . . ?
C4 C5 H24B 109.5 . . ?
H24A C5 H24B 109.5 . . ?
C4 C5 H24C 109.5 . . ?
H24A C5 H24C 109.5 . . ?
H24B C5 H24C 109.5 . . ?
C7 C6 N1 110.9(5) . . ?
C7 C6 H25A 109.5 . . ?
N1 C6 H25A 109.5 . . ?
C7 C6 H25B 109.5 . . ?
N1 C6 H25B 109.5 . . ?
H25A C6 H25B 108.0 . . ?
O2 C7 C6 109.6(6) . . ?
O2 C7 H25C 109.7 . . ?
C6 C7 H25C 109.7 . . ?
O2 C7 H25D 109.7 . . ?
C6 C7 H25D 109.7 . . ?
H25C C7 H25D 108.2 . . ?
C7 O2 C8 109.0(5) . . ?
O2 C8 H25E 109.5 . . ?
O2 C8 H25F 109.5 . . ?
H25E C8 H25F 109.5 . . ?
O2 C8 H25G 109.5 . . ?
H25E C8 H25G 109.5 . . ?
H25F C8 H25G 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zr1 O3 C10 -104.0(5) 4_566 . . . ?
O1 Zr1 O3 C10 37.5(5) . . . . ?
O1 Zr1 O3 C10 153.8(5) 4_566 . . . ?
N1 Zr1 O3 C10 -6.0(7) . . . . ?
N1 Zr1 O3 C10 112.0(5) 4_566 . . . ?
N2 Zr1 O3 C10 -41.2(5) . . . . ?
N2 Zr1 O3 C10 -167.7(5) 4_566 . . . ?
Zr1 O3 C10 C11 30.0(9) . . . . ?
Zr1 O3 C10 C9 -150.6(4) . . . . ?
O3 C10 C11 C12 10.2(10) . . . . ?
C9 C10 C11 C12 -169.1(6) . . . . ?
C10 C11 C12 N2 -10.6(10) . . . . ?
C10 C11 C12 C13 168.9(6) . . . . ?
C11 C12 N2 C14 168.1(5) . . . . ?
C13 C12 N2 C14 -11.4(8) . . . . ?
C11 C12 N2 Zr1 -19.5(8) . . . . ?
C13 C12 N2 Zr1 161.0(4) . . . . ?
O3 Zr1 N2 C12 152.3(5) 4_566 . . . ?
O3 Zr1 N2 C12 33.7(4) . . . . ?
O1 Zr1 N2 C12 -51.4(4) . . . . ?
O1 Zr1 N2 C12 -162.3(4) 4_566 . . . ?
N1 Zr1 N2 C12 -126.2(4) . . . . ?
N1 Zr1 N2 C12 -10.8(6) 4_566 . . . ?
N2 Zr1 N2 C12 92.6(4) 4_566 . . . ?
O3 Zr1 N2 C14 -35.6(4) 4_566 . . . ?
O3 Zr1 N2 C14 -154.2(4) . . . . ?
O1 Zr1 N2 C14 120.7(4) . . . . ?
O1 Zr1 N2 C14 9.8(5) 4_566 . . . ?
N1 Zr1 N2 C14 45.9(4) . . . . ?
N1 Zr1 N2 C14 161.2(3) 4_566 . . . ?
N2 Zr1 N2 C14 -95.3(4) 4_566 . . . ?
C12 N2 C14 C15 -81.2(6) . . . . ?
Zr1 N2 C14 C15 106.0(5) . . . . ?
N2 C14 C15 O4 -177.1(4) . . . . ?
C14 C15 O4 C16 175.7(5) . . . . ?
O3 Zr1 O1 C2 -1.4(6) 4_566 . . . ?
O3 Zr1 O1 C2 -113.5(5) . . . . ?
O1 Zr1 O1 C2 104.3(5) 4_566 . . . ?
N1 Zr1 O1 C2 41.7(5) . . . . ?
N1 Zr1 O1 C2 166.5(6) 4_566 . . . ?
N2 Zr1 O1 C2 -38.7(5) . . . . ?
N2 Zr1 O1 C2 -156.6(5) 4_566 . . . ?
Zr1 O1 C2 C3 -32.5(9) . . . . ?
Zr1 O1 C2 C1 149.6(5) . . . . ?
O1 C2 C3 C4 -7.1(10) . . . . ?
C1 C2 C3 C4 170.6(6) . . . . ?
C2 C3 C4 N1 11.0(10) . . . . ?
C2 C3 C4 C5 -169.3(6) . . . . ?
C3 C4 N1 C6 -170.6(5) . . . . ?
C5 C4 N1 C6 9.8(8) . . . . ?
C3 C4 N1 Zr1 18.1(8) . . . . ?
C5 C4 N1 Zr1 -161.5(4) . . . . ?
O3 Zr1 N1 C4 120.9(5) 4_566 . . . ?
O3 Zr1 N1 C4 12.6(6) . . . . ?
O1 Zr1 N1 C4 -32.9(5) . . . . ?
O1 Zr1 N1 C4 -154.3(5) 4_566 . . . ?
N1 Zr1 N1 C4 -93.8(5) 4_566 . . . ?
N2 Zr1 N1 C4 47.2(5) . . . . ?
N2 Zr1 N1 C4 164.3(4) 4_566 . . . ?
O3 Zr1 N1 C6 -49.9(4) 4_566 . . . ?
O3 Zr1 N1 C6 -158.2(3) . . . . ?
O1 Zr1 N1 C6 156.3(4) . . . . ?
O1 Zr1 N1 C6 34.9(4) 4_566 . . . ?
N1 Zr1 N1 C6 95.4(4) 4_566 . . . ?
N2 Zr1 N1 C6 -123.7(4) . . . . ?
N2 Zr1 N1 C6 -6.5(5) 4_566 . . . ?
C4 N1 C6 C7 85.1(7) . . . . ?
Zr1 N1 C6 C7 -102.7(6) . . . . ?
N1 C6 C7 O2 168.9(5) . . . . ?
C6 C7 O2 C8 177.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.105
_database_code_depnum_ccdc_archive 'CCDC 957075'
#######################################################################
#
#                 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_cvd422

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H70 N2 O10 Zr2'
_chemical_formula_weight         849.36

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.9999(8)
_cell_length_b                   10.4571(8)
_cell_length_c                   12.1982(12)
_cell_angle_alpha                110.312(8)
_cell_angle_beta                 96.841(7)
_cell_angle_gamma                113.111(7)
_cell_volume                     1050.92(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    111(2)
_cell_measurement_reflns_used    1059
_cell_measurement_theta_min      3.235
_cell_measurement_theta_max      26.306

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   abspack

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      111(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford Diffraction'
_diffrn_measurement_method       '501 images at 1.0 deg. in \w and 60 sec.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8218
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_sigmaI/netI    0.1348
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3908
_reflns_number_gt                2775
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.35.11, Agilent Techn.'
_computing_cell_refinement       'CrysAlisPro 1.171.35.11, Agilent Techn.'
_computing_data_reduction        'CrysAlisPro 1.171.35.11, Agilent Techn.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_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^)+(0.0439P)^2^+0.0000P] 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_number_reflns         3908
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 -0.03159(7) 0.92985(7) 0.33820(5) 0.0233(2) Uani 1 1 d . . .
O1 O -0.1802(5) 0.7193(4) 0.2970(4) 0.0402(12) Uani 1 1 d . . .
N1 N 0.1962(6) 1.1381(6) 0.3618(5) 0.0388(14) Uani 1 1 d . . .
C1 C -0.2571(11) 0.5668(8) 0.2096(8) 0.085(3) Uani 1 1 d . . .
H1A H -0.2099 0.5740 0.1428 0.102 Uiso 1 1 calc R . .
O2 O 0.1058(4) 0.9653(4) 0.5123(3) 0.0264(9) Uani 1 1 d . . .
C2 C -0.2043(9) 0.4680(8) 0.2454(7) 0.061(2) Uani 1 1 d . . .
H2A H -0.0946 0.5080 0.2569 0.092 Uiso 1 1 calc R . .
H2B H -0.2583 0.3622 0.1808 0.092 Uiso 1 1 calc R . .
H2C H -0.2253 0.4688 0.3220 0.092 Uiso 1 1 calc R . .
O3 O -0.1337(4) 0.9728(4) 0.2214(3) 0.0294(10) Uani 1 1 d . . .
C3 C -0.4047(11) 0.5109(10) 0.1512(10) 0.120(4) Uani 1 1 d . . .
H3A H -0.4644 0.5039 0.2090 0.180 Uiso 1 1 calc R . .
H3B H -0.4416 0.4083 0.0846 0.180 Uiso 1 1 calc R . .
H3C H -0.4157 0.5799 0.1174 0.180 Uiso 1 1 calc R . .
O4 O 0.0725(5) 0.8265(5) 0.2267(4) 0.0394(11) Uani 1 1 d . . .
C4 C 0.2388(7) 0.9399(8) 0.5164(6) 0.0352(16) Uani 1 1 d . . .
H4 H 0.2539 0.9164 0.4334 0.042 Uiso 1 1 calc R . .
O5 O 0.2620(6) 1.4234(6) 0.3188(5) 0.0571(14) Uani 1 1 d . . .
C5 C 0.2062(8) 0.7987(8) 0.5389(7) 0.052(2) Uani 1 1 d . . .
H5A H 0.1938 0.8187 0.6207 0.078 Uiso 1 1 calc R . .
H5B H 0.2912 0.7746 0.5332 0.078 Uiso 1 1 calc R . .
H5C H 0.1126 0.7112 0.4774 0.078 Uiso 1 1 calc R . .
C6 C 0.3787(7) 1.0824(8) 0.6054(6) 0.0452(18) Uani 1 1 d . . .
H6A H 0.3913 1.1680 0.5845 0.068 Uiso 1 1 calc R . .
H6B H 0.4677 1.0648 0.6018 0.068 Uiso 1 1 calc R . .
H6C H 0.3688 1.1077 0.6883 0.068 Uiso 1 1 calc R . .
C7 C -0.1802(7) 0.9803(7) 0.1100(5) 0.0347(16) Uani 1 1 d . . .
H7 H -0.1063 1.0816 0.1153 0.042 Uiso 1 1 calc R . .
C8 C -0.3335(8) 0.9713(9) 0.0909(6) 0.050(2) Uani 1 1 d . . .
H8A H -0.4078 0.8727 0.0856 0.075 Uiso 1 1 calc R . .
H8B H -0.3621 0.9792 0.0147 0.075 Uiso 1 1 calc R . .
H8C H -0.3320 1.0561 0.1597 0.075 Uiso 1 1 calc R . .
C9 C -0.1739(8) 0.8540(8) 0.0062(6) 0.0454(18) Uani 1 1 d . . .
H9A H -0.0702 0.8660 0.0216 0.068 Uiso 1 1 calc R . .
H9B H -0.2028 0.8603 -0.0707 0.068 Uiso 1 1 calc R . .
H9C H -0.2446 0.7535 0.0003 0.068 Uiso 1 1 calc R . .
C10 C 0.1907(10) 0.7250(9) 0.0912(6) 0.070(3) Uani 1 1 d . . .
H10A H 0.1730 0.6424 0.1172 0.105 Uiso 1 1 calc R . .
H10B H 0.2888 0.7575 0.0739 0.105 Uiso 1 1 calc R . .
H10C H 0.1091 0.6871 0.0171 0.105 Uiso 1 1 calc R . .
C11 C 0.1922(8) 0.8560(8) 0.1887(6) 0.0418(17) Uani 1 1 d . . .
C12 C 0.3115(8) 1.0019(8) 0.2351(7) 0.0488(19) Uani 1 1 d . . .
H12 H 0.3978 1.0138 0.2064 0.059 Uiso 1 1 calc R . .
C13 C 0.3164(8) 1.1391(9) 0.3245(7) 0.0458(19) Uani 1 1 d . . .
C14 C 0.4662(8) 1.2851(8) 0.3706(8) 0.063(2) Uani 1 1 d . . .
H14A H 0.4484 1.3646 0.3567 0.094 Uiso 1 1 calc R . .
H14B H 0.5364 1.2637 0.3265 0.094 Uiso 1 1 calc R . .
H14C H 0.5107 1.3212 0.4583 0.094 Uiso 1 1 calc R . .
C15 C 0.2072(8) 1.2844(7) 0.4417(6) 0.050(2) Uani 1 1 d . . .
H15A H 0.3144 1.3549 0.4925 0.060 Uiso 1 1 calc R . .
H15B H 0.1450 1.2672 0.4975 0.060 Uiso 1 1 calc R . .
C16 C 0.1550(7) 1.3616(7) 0.3740(6) 0.0394(17) Uani 1 1 d . . .
H16A H 0.0563 1.2853 0.3107 0.047 Uiso 1 1 calc R . .
H16B H 0.1400 1.4447 0.4321 0.047 Uiso 1 1 calc R . .
C17 C 0.2117(9) 1.4860(9) 0.2452(7) 0.063(2) Uani 1 1 d . . .
H17A H 0.1164 1.4053 0.1815 0.095 Uiso 1 1 calc R . .
H17B H 0.2894 1.5251 0.2069 0.095 Uiso 1 1 calc R . .
H17C H 0.1948 1.5704 0.2967 0.095 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 0.0262(3) 0.0189(3) 0.0187(3) 0.0028(2) 0.0068(2) 0.0093(2)
O1 0.036(3) 0.022(2) 0.044(3) 0.007(2) 0.006(2) 0.003(2)
N1 0.035(3) 0.030(3) 0.043(3) 0.015(3) 0.000(3) 0.010(3)
C1 0.097(8) 0.016(4) 0.080(6) -0.004(4) -0.028(6) 0.004(4)
O2 0.027(2) 0.029(2) 0.022(2) 0.0041(18) 0.0083(18) 0.0173(19)
C2 0.087(6) 0.036(4) 0.054(5) 0.011(4) 0.025(5) 0.029(4)
O3 0.028(2) 0.038(2) 0.018(2) 0.0087(19) 0.0060(18) 0.014(2)
C3 0.086(8) 0.040(5) 0.142(10) -0.008(6) -0.051(7) 0.008(5)
O4 0.044(3) 0.050(3) 0.039(3) 0.021(2) 0.022(2) 0.031(2)
C4 0.035(4) 0.058(4) 0.022(3) 0.014(3) 0.010(3) 0.032(4)
O5 0.068(4) 0.058(3) 0.059(3) 0.035(3) 0.020(3) 0.033(3)
C5 0.058(5) 0.056(5) 0.049(5) 0.013(4) 0.013(4) 0.043(4)
C6 0.031(4) 0.065(5) 0.039(4) 0.020(4) 0.012(3) 0.024(4)
C7 0.041(4) 0.036(4) 0.026(4) 0.010(3) 0.010(3) 0.020(3)
C8 0.057(5) 0.075(5) 0.029(4) 0.017(4) 0.011(4) 0.046(4)
C9 0.051(5) 0.052(4) 0.027(4) 0.008(3) 0.007(3) 0.027(4)
C10 0.122(8) 0.081(6) 0.040(5) 0.023(5) 0.037(5) 0.076(6)
C11 0.053(5) 0.053(5) 0.033(4) 0.021(4) 0.016(4) 0.035(4)
C12 0.054(5) 0.050(5) 0.061(5) 0.033(4) 0.026(4) 0.032(4)
C13 0.032(4) 0.061(5) 0.064(5) 0.044(4) 0.017(4) 0.024(4)
C14 0.045(5) 0.049(5) 0.094(7) 0.043(5) 0.009(4) 0.014(4)
C15 0.051(5) 0.032(4) 0.046(5) 0.006(3) -0.006(4) 0.016(4)
C16 0.046(4) 0.033(4) 0.032(4) 0.006(3) 0.013(3) 0.018(3)
C17 0.097(7) 0.064(5) 0.057(5) 0.033(5) 0.025(5) 0.057(5)

_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 O3 1.932(4) . ?
Zr1 O1 1.948(4) . ?
Zr1 O4 2.074(4) . ?
Zr1 O2 2.157(4) 2_576 ?
Zr1 O2 2.212(4) . ?
Zr1 N1 2.351(5) . ?
Zr1 Zr1 3.5764(12) 2_576 ?
O1 C1 1.390(7) . ?
N1 C13 1.333(8) . ?
N1 C15 1.453(8) . ?
C1 C3 1.346(11) . ?
C1 C2 1.491(10) . ?
C1 H1A 1.0000 . ?
O2 C4 1.453(7) . ?
O2 Zr1 2.157(4) 2_576 ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C7 1.421(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C11 1.299(7) . ?
C4 C6 1.495(8) . ?
C4 C5 1.513(9) . ?
C4 H4 1.0000 . ?
O5 C16 1.394(7) . ?
O5 C17 1.431(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.483(8) . ?
C7 C9 1.509(8) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.463(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.372(9) . ?
C12 C13 1.447(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.516(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.515(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zr1 O1 100.73(17) . . ?
O3 Zr1 O4 97.72(17) . . ?
O1 Zr1 O4 84.59(18) . . ?
O3 Zr1 O2 95.86(15) . 2_576 ?
O1 Zr1 O2 95.00(16) . 2_576 ?
O4 Zr1 O2 166.25(16) . 2_576 ?
O3 Zr1 O2 159.85(15) . . ?
O1 Zr1 O2 95.01(16) . . ?
O4 Zr1 O2 96.20(15) . . ?
O2 Zr1 O2 70.12(16) 2_576 . ?
O3 Zr1 N1 87.87(17) . . ?
O1 Zr1 N1 159.80(19) . . ?
O4 Zr1 N1 76.10(18) . . ?
O2 Zr1 N1 102.33(17) 2_576 . ?
O2 Zr1 N1 81.41(16) . . ?
O3 Zr1 Zr1 129.96(12) . 2_576 ?
O1 Zr1 Zr1 96.12(13) . 2_576 ?
O4 Zr1 Zr1 130.74(12) . 2_576 ?
O2 Zr1 Zr1 35.57(10) 2_576 2_576 ?
O2 Zr1 Zr1 34.55(9) . 2_576 ?
N1 Zr1 Zr1 92.09(13) . 2_576 ?
C1 O1 Zr1 146.9(5) . . ?
C13 N1 C15 118.1(6) . . ?
C13 N1 Zr1 130.1(5) . . ?
C15 N1 Zr1 111.3(4) . . ?
C3 C1 O1 117.5(8) . . ?
C3 C1 C2 120.2(8) . . ?
O1 C1 C2 111.6(7) . . ?
C3 C1 H1A 101.0 . . ?
O1 C1 H1A 101.0 . . ?
C2 C1 H1A 101.0 . . ?
C4 O2 Zr1 129.0(3) . 2_576 ?
C4 O2 Zr1 120.5(3) . . ?
Zr1 O2 Zr1 109.88(16) 2_576 . ?
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 . . ?
C7 O3 Zr1 159.2(4) . . ?
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 . . ?
C11 O4 Zr1 142.9(4) . . ?
O2 C4 C6 111.1(5) . . ?
O2 C4 C5 109.1(5) . . ?
C6 C4 C5 114.7(5) . . ?
O2 C4 H4 107.2 . . ?
C6 C4 H4 107.2 . . ?
C5 C4 H4 107.2 . . ?
C16 O5 C17 112.7(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 111.0(5) . . ?
O3 C7 C9 108.9(5) . . ?
C8 C7 C9 112.3(5) . . ?
O3 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 C12 122.0(7) . . ?
O4 C11 C10 116.0(7) . . ?
C12 C11 C10 122.0(7) . . ?
C11 C12 C13 125.3(7) . . ?
C11 C12 H12 117.4 . . ?
C13 C12 H12 117.4 . . ?
N1 C13 C12 122.2(6) . . ?
N1 C13 C14 122.1(7) . . ?
C12 C13 C14 115.6(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 113.8(6) . . ?
N1 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
N1 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
O5 C16 C15 110.8(6) . . ?
O5 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zr1 O1 C1 64.5(9) . . . . ?
O4 Zr1 O1 C1 -32.3(9) . . . . ?
O2 Zr1 O1 C1 161.5(9) 2_576 . . . ?
O2 Zr1 O1 C1 -128.1(9) . . . . ?
N1 Zr1 O1 C1 -49.4(11) . . . . ?
Zr1 Zr1 O1 C1 -162.8(9) 2_576 . . . ?
O3 Zr1 N1 C13 -108.3(6) . . . . ?
O1 Zr1 N1 C13 7.7(9) . . . . ?
O4 Zr1 N1 C13 -9.8(6) . . . . ?
O2 Zr1 N1 C13 156.1(6) 2_576 . . . ?
O2 Zr1 N1 C13 88.8(6) . . . . ?
Zr1 Zr1 N1 C13 121.7(6) 2_576 . . . ?
O3 Zr1 N1 C15 79.3(4) . . . . ?
O1 Zr1 N1 C15 -164.7(5) . . . . ?
O4 Zr1 N1 C15 177.8(4) . . . . ?
O2 Zr1 N1 C15 -16.2(4) 2_576 . . . ?
O2 Zr1 N1 C15 -83.5(4) . . . . ?
Zr1 Zr1 N1 C15 -50.6(4) 2_576 . . . ?
Zr1 O1 C1 C3 -105.9(12) . . . . ?
Zr1 O1 C1 C2 109.5(9) . . . . ?
O3 Zr1 O2 C4 -123.5(5) . . . . ?
O1 Zr1 O2 C4 95.1(4) . . . . ?
O4 Zr1 O2 C4 10.0(4) . . . . ?
O2 Zr1 O2 C4 -171.4(5) 2_576 . . . ?
N1 Zr1 O2 C4 -64.9(4) . . . . ?
Zr1 Zr1 O2 C4 -171.4(5) 2_576 . . . ?
O3 Zr1 O2 Zr1 47.9(5) . . . 2_576 ?
O1 Zr1 O2 Zr1 -93.51(19) . . . 2_576 ?
O4 Zr1 O2 Zr1 -178.60(18) . . . 2_576 ?
O2 Zr1 O2 Zr1 0.0 2_576 . . 2_576 ?
N1 Zr1 O2 Zr1 106.5(2) . . . 2_576 ?
O1 Zr1 O3 C7 -87.9(10) . . . . ?
O4 Zr1 O3 C7 -2.0(10) . . . . ?
O2 Zr1 O3 C7 175.8(10) 2_576 . . . ?
O2 Zr1 O3 C7 131.3(10) . . . . ?
N1 Zr1 O3 C7 73.7(10) . . . . ?
Zr1 Zr1 O3 C7 164.6(10) 2_576 . . . ?
O3 Zr1 O4 C11 85.0(7) . . . . ?
O1 Zr1 O4 C11 -174.9(7) . . . . ?
O2 Zr1 O4 C11 -86.0(10) 2_576 . . . ?
O2 Zr1 O4 C11 -80.4(7) . . . . ?
N1 Zr1 O4 C11 -0.9(7) . . . . ?
Zr1 Zr1 O4 C11 -81.5(7) 2_576 . . . ?
Zr1 O2 C4 C6 -47.8(7) 2_576 . . . ?
Zr1 O2 C4 C6 121.8(4) . . . . ?
Zr1 O2 C4 C5 79.6(6) 2_576 . . . ?
Zr1 O2 C4 C5 -110.8(5) . . . . ?
Zr1 O3 C7 C8 150.7(8) . . . . ?
Zr1 O3 C7 C9 26.6(13) . . . . ?
Zr1 O4 C11 C12 6.7(11) . . . . ?
Zr1 O4 C11 C10 -171.9(5) . . . . ?
O4 C11 C12 C13 -3.6(11) . . . . ?
C10 C11 C12 C13 174.9(7) . . . . ?
C15 N1 C13 C12 -173.6(6) . . . . ?
Zr1 N1 C13 C12 14.5(10) . . . . ?
C15 N1 C13 C14 4.9(9) . . . . ?
Zr1 N1 C13 C14 -167.0(5) . . . . ?
C11 C12 C13 N1 -6.8(11) . . . . ?
C11 C12 C13 C14 174.6(6) . . . . ?
C13 N1 C15 C16 90.6(7) . . . . ?
Zr1 N1 C15 C16 -96.0(6) . . . . ?
C17 O5 C16 C15 175.0(5) . . . . ?
N1 C15 C16 O5 -73.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.115

#=================================END
_database_code_depnum_ccdc_archive 'CCDC 957079'