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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_laisotricp_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H57 N5 O3 Zr'
_chemical_formula_sum            'C35 H57 N5 O3 Zr'
_chemical_formula_weight         687.08

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                   9.404(2)
_cell_length_b                   9.566(2)
_cell_length_c                   23.669(5)
_cell_angle_alpha                95.622(12)
_cell_angle_beta                 93.532(12)
_cell_angle_gamma                113.85(1)
_cell_volume                     1926.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7314
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      25.68

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22931
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.68
_reflns_number_total             7324
_reflns_number_gt                6088
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
The following restraints were applied to the two iPr groups in order to prevent them from turning non-positive-definite:
ISOR  0.01 C25 C28 C30 C27 C26 C29
DFIX  1.6 0.02 C25 C27
DFIX  1.6 0.02 C28 C30
DFIX  1.6 0.02 C28 C29
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0985P)²+1.8854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7324
_refine_ls_number_parameters     386
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1671
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_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 0.91354(4) 0.32513(4) 0.765256(14) 0.03042(14) Uani 1 1 d . . .
N4 N 0.7346(4) 0.4399(4) 0.73508(14) 0.0348(7) Uani 1 1 d . . .
N5 N 0.7267(4) 0.2129(3) 0.68928(13) 0.0328(7) Uani 1 1 d . . .
N1 N 1.0849(4) 0.4964(4) 0.70035(14) 0.0355(7) Uani 1 1 d . . .
O1 O 1.0306(4) 0.2014(4) 0.75056(14) 0.0546(3) Uani 1 1 d . . .
O2 O 0.7903(3) 0.2221(3) 0.82285(12) 0.0437(7) Uani 1 1 d . . .
N2 N 1.0875(4) 0.5159(4) 0.81643(14) 0.0386(7) Uani 1 1 d . . .
O3 O 0.5362(4) 0.2946(4) 0.65984(15) 0.0639(10) Uani 1 1 d . . .
C32 C 0.6568(5) 0.0642(5) 0.64990(17) 0.0420(9) Uani 1 1 d . . .
N3 N 0.7906(4) 0.5725(4) 0.86610(15) 0.0464(9) Uani 1 1 d . . .
C31 C 0.6516(5) 0.3025(5) 0.68932(17) 0.0398(9) Uani 1 1 d . . .
C10 C 1.0539(5) 0.6316(5) 0.68823(19) 0.0440(10) Uani 1 1 d . . .
H10A H 1.1273 0.6870 0.6615 0.053 Uiso 1 1 calc R . .
H10B H 1.0774 0.7025 0.7243 0.053 Uiso 1 1 calc R . .
C7 C 0.6173(5) 0.4353(5) 0.77559(18) 0.0439(10) Uani 1 1 d . . .
H7A H 0.5868 0.3383 0.7927 0.053 Uiso 1 1 calc R . .
H7B H 0.5226 0.4308 0.7533 0.053 Uiso 1 1 calc R . .
C8 C 0.7765(5) 0.5810(5) 0.70678(19) 0.0433(9) Uani 1 1 d . . .
H8A H 0.8230 0.6725 0.7364 0.052 Uiso 1 1 calc R . .
H8B H 0.6796 0.5814 0.6880 0.052 Uiso 1 1 calc R . .
C1 C 1.2390(4) 0.5547(5) 0.73549(18) 0.0430(9) Uani 1 1 d . . .
H1A H 1.3177 0.6368 0.7176 0.052 Uiso 1 1 calc R . .
H1B H 1.2731 0.4697 0.7370 0.052 Uiso 1 1 calc R . .
C13 C 1.3540(5) 0.4937(5) 0.61024(19) 0.0483(10) Uani 1 1 d . . .
H13 H 1.3869 0.4470 0.6389 0.058 Uiso 1 1 calc R . .
C12 C 1.2022(5) 0.4859(5) 0.60629(17) 0.0399(9) Uani 1 1 d . . .
C9 C 0.8892(5) 0.5958(5) 0.66303(19) 0.0466(10) Uani 1 1 d . . .
H9A H 0.8923 0.6786 0.6405 0.056 Uiso 1 1 calc R . .
H9B H 0.8499 0.4981 0.6365 0.056 Uiso 1 1 calc R . .
C11 C 1.0886(5) 0.4028(5) 0.64622(17) 0.0391(9) Uani 1 1 d . . .
H11A H 1.1130 0.3165 0.6566 0.047 Uiso 1 1 calc R . .
H11B H 0.9824 0.3571 0.6252 0.047 Uiso 1 1 calc R . .
C2 C 1.2291(5) 0.6185(5) 0.79599(19) 0.0456(10) Uani 1 1 d . . .
H2A H 1.3212 0.6286 0.8215 0.055 Uiso 1 1 calc R . .
H2B H 1.2292 0.7221 0.7962 0.055 Uiso 1 1 calc R . .
C18 C 0.7340(5) 0.5343(5) 0.9215(2) 0.0490(10) Uani 1 1 d . . .
H18A H 0.8156 0.5184 0.9450 0.059 Uiso 1 1 calc R . .
H18B H 0.6405 0.4349 0.9147 0.059 Uiso 1 1 calc R . .
C17 C 1.1586(6) 0.5543(6) 0.56337(19) 0.0522(11) Uani 1 1 d . . .
H17 H 1.0556 0.5497 0.5594 0.063 Uiso 1 1 calc R . .
C19 C 0.6916(5) 0.6511(5) 0.95610(18) 0.0449(10) Uani 1 1 d . . .
C5 C 0.9356(5) 0.7089(5) 0.8682(2) 0.0499(11) Uani 1 1 d . . .
H5A H 0.9225 0.7986 0.8877 0.060 Uiso 1 1 calc R . .
H5B H 0.9573 0.7289 0.8287 0.060 Uiso 1 1 calc R . .
C24 C 0.5390(6) 0.6389(6) 0.9521(2) 0.0549(12) Uani 1 1 d . . .
H24 H 0.4597 0.5560 0.9274 0.066 Uiso 1 1 calc R . .
C3 C 1.0879(5) 0.5455(5) 0.87825(17) 0.0454(10) Uani 1 1 d . . .
H3A H 1.1858 0.5475 0.8972 0.054 Uiso 1 1 calc R . .
H3B H 0.9995 0.4586 0.8903 0.054 Uiso 1 1 calc R . .
C25 C 1.1233(8) 0.1298(8) 0.7684(3) 0.0829(6) Uani 1 1 d DU . .
H25 H 1.0390 0.0415 0.7826 0.099 Uiso 1 1 calc R . .
C20 C 0.8027(6) 0.7716(6) 0.99313(19) 0.0535(11) Uani 1 1 d . . .
H20 H 0.9075 0.7811 0.9971 0.064 Uiso 1 1 calc R . .
C28 C 0.7097(7) 0.1296(7) 0.8619(2) 0.0742(16) Uani 1 1 d DU . .
H28 H 0.6632 0.1977 0.8801 0.089 Uiso 1 1 calc R . .
C34 C 0.4918(6) -0.0340(5) 0.6640(2) 0.0576(12) Uani 1 1 d . . .
H34A H 0.4967 -0.0536 0.7038 0.086 Uiso 1 1 calc R . .
H34B H 0.4481 -0.1323 0.6386 0.086 Uiso 1 1 calc R . .
H34C H 0.4250 0.0212 0.6586 0.086 Uiso 1 1 calc R . .
C4 C 1.0753(5) 0.6948(6) 0.8990(2) 0.0527(11) Uani 1 1 d . . .
H4A H 1.1724 0.7830 0.8931 0.063 Uiso 1 1 calc R . .
H4B H 1.0658 0.7002 0.9405 0.063 Uiso 1 1 calc R . .
C35 C 0.6544(7) 0.0933(6) 0.5878(2) 0.0651(14) Uani 1 1 d . . .
H35A H 0.5911 0.1513 0.5812 0.098 Uiso 1 1 calc R . .
H35B H 0.6092 -0.0056 0.5627 0.098 Uiso 1 1 calc R . .
H35C H 0.7615 0.1528 0.5794 0.098 Uiso 1 1 calc R . .
C6 C 0.6674(5) 0.5670(6) 0.82333(19) 0.0510(11) Uani 1 1 d . . .
H6A H 0.7055 0.6650 0.8067 0.061 Uiso 1 1 calc R . .
H6B H 0.5750 0.5595 0.8428 0.061 Uiso 1 1 calc R . .
C14 C 1.4568(6) 0.5689(6) 0.5728(2) 0.0605(14) Uani 1 1 d . . .
H14 H 1.5599 0.5737 0.5761 0.073 Uiso 1 1 calc R . .
C30 C 0.8049(7) 0.1257(7) 0.9106(2) 0.0816(10) Uani 1 1 d DU . .
H30A H 0.8520 0.0533 0.9006 0.122 Uiso 1 1 calc R . .
H30B H 0.7403 0.0922 0.9418 0.122 Uiso 1 1 calc R . .
H30C H 0.8878 0.2290 0.9228 0.122 Uiso 1 1 calc R . .
C27 C 1.1667(8) 0.0435(8) 0.7291(3) 0.0898(8) Uani 1 1 d DU . .
H27A H 1.2008 -0.0255 0.7485 0.135 Uiso 1 1 calc R . .
H27B H 1.2529 0.1122 0.7102 0.135 Uiso 1 1 calc R . .
H27C H 1.0774 -0.0178 0.7005 0.135 Uiso 1 1 calc R . .
C21 C 0.7649(7) 0.8785(6) 1.0245(2) 0.0627(13) Uani 1 1 d . . .
H21 H 0.8430 0.9610 1.0497 0.075 Uiso 1 1 calc R . .
C15 C 1.4126(7) 0.6365(6) 0.5309(2) 0.0671(15) Uani 1 1 d . . .
H15 H 1.4845 0.6878 0.5054 0.081 Uiso 1 1 calc R . .
C16 C 1.2641(8) 0.6299(7) 0.5259(2) 0.0676(15) Uani 1 1 d . . .
H16 H 1.2329 0.6769 0.4969 0.081 Uiso 1 1 calc R . .
C33 C 0.7589(7) -0.0219(6) 0.6589(3) 0.0710(16) Uani 1 1 d . . .
H33A H 0.8654 0.0410 0.6508 0.107 Uiso 1 1 calc R . .
H33B H 0.7162 -0.1196 0.6332 0.107 Uiso 1 1 calc R . .
H33C H 0.7612 -0.0428 0.6986 0.107 Uiso 1 1 calc R . .
C23 C 0.5011(7) 0.7460(7) 0.9836(2) 0.0643(14) Uani 1 1 d . . .
H23 H 0.3962 0.7365 0.9805 0.077 Uiso 1 1 calc R . .
C22 C 0.6134(7) 0.8649(7) 1.0191(2) 0.0655(14) Uani 1 1 d . . .
H22 H 0.5871 0.9389 1.0403 0.079 Uiso 1 1 calc R . .
C26 C 1.2160(7) 0.2040(7) 0.8251(2) 0.0699(7) Uani 1 1 d U . .
H26A H 1.2796 0.1490 0.8357 0.105 Uiso 1 1 calc R . .
H26B H 1.1446 0.1998 0.8540 0.105 Uiso 1 1 calc R . .
H26C H 1.2845 0.3118 0.8227 0.105 Uiso 1 1 calc R . .
C29 C 0.5710(7) 0.0018(7) 0.8394(3) 0.0882(10) Uani 1 1 d DU . .
H29A H 0.5101 0.0339 0.8126 0.132 Uiso 1 1 calc R . .
H29B H 0.5094 -0.0395 0.8705 0.132 Uiso 1 1 calc R . .
H29C H 0.5969 -0.0779 0.8193 0.132 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O2 1.925(3) . ?
Zr1 O1 1.938(3) . ?
Zr1 N2 2.094(3) . ?
Zr1 N5 2.276(3) . ?
Zr1 N4 2.459(3) . ?
Zr1 N1 2.511(3) . ?
N4 C8 1.485(5) . ?
N4 C7 1.495(5) . ?
N4 C31 1.516(5) . ?
N5 C31 1.312(5) . ?
N5 C32 1.494(5) . ?
N1 C10 1.485(5) . ?
N1 C1 1.486(5) . ?
N1 C11 1.501(5) . ?
O1 C25 1.379(6) . ?
O2 C28 1.385(6) . ?
N2 C2 1.444(5) . ?
N2 C3 1.462(5) . ?
O3 C31 1.225(5) . ?
C32 C33 1.515(7) . ?
C32 C35 1.524(6) . ?
C32 C34 1.532(6) . ?
N3 C5 1.451(6) . ?
N3 C18 1.470(6) . ?
N3 C6 1.472(6) . ?
C10 C9 1.513(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C7 C6 1.504(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.503(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C1 C2 1.524(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C13 C14 1.381(7) . ?
C13 C12 1.396(6) . ?
C13 H13 0.9500 . ?
C12 C17 1.387(6) . ?
C12 C11 1.500(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C18 C19 1.517(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17 C16 1.396(7) . ?
C17 H17 0.9500 . ?
C19 C20 1.380(7) . ?
C19 C24 1.388(6) . ?
C5 C4 1.524(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C24 C23 1.383(7) . ?
C24 H24 0.9500 . ?
C3 C4 1.518(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C25 C27 1.372(8) . ?
C25 C26 1.494(8) . ?
C25 H25 1.0000 . ?
C20 C21 1.379(7) . ?
C20 H20 0.9500 . ?
C28 C29 1.406(7) . ?
C28 C30 1.428(7) . ?
C28 H28 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C14 C15 1.364(8) . ?
C14 H14 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C21 C22 1.373(8) . ?
C21 H21 0.9500 . ?
C15 C16 1.369(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C23 C22 1.359(8) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O2 Zr1 O1 100.68(14) . . ?
O2 Zr1 N2 100.20(13) . . ?
O1 Zr1 N2 99.30(14) . . ?
O2 Zr1 N5 97.50(12) . . ?
O1 Zr1 N5 97.32(13) . . ?
N2 Zr1 N5 152.95(13) . . ?
O2 Zr1 N4 94.69(12) . . ?
O1 Zr1 N4 152.62(13) . . ?
N2 Zr1 N4 100.10(12) . . ?
N5 Zr1 N4 57.99(11) . . ?
O2 Zr1 N1 171.30(11) . . ?
O1 Zr1 N1 84.97(13) . . ?
N2 Zr1 N1 72.18(12) . . ?
N5 Zr1 N1 88.25(11) . . ?
N4 Zr1 N1 82.79(11) . . ?
C8 N4 C7 109.1(3) . . ?
C8 N4 C31 107.3(3) . . ?
C7 N4 C31 106.1(3) . . ?
C8 N4 Zr1 126.2(2) . . ?
C7 N4 Zr1 114.5(2) . . ?
C31 N4 Zr1 89.6(2) . . ?
C31 N5 C32 117.2(3) . . ?
C31 N5 Zr1 103.4(2) . . ?
C32 N5 Zr1 138.3(2) . . ?
C10 N1 C1 108.0(3) . . ?
C10 N1 C11 111.3(3) . . ?
C1 N1 C11 109.4(3) . . ?
C10 N1 Zr1 116.8(2) . . ?
C1 N1 Zr1 100.1(2) . . ?
C11 N1 Zr1 110.5(2) . . ?
C25 O1 Zr1 152.1(3) . . ?
C28 O2 Zr1 170.8(4) . . ?
C2 N2 C3 113.0(3) . . ?
C2 N2 Zr1 123.5(3) . . ?
C3 N2 Zr1 122.9(3) . . ?
N5 C32 C33 107.8(3) . . ?
N5 C32 C35 110.8(4) . . ?
C33 C32 C35 108.1(4) . . ?
N5 C32 C34 110.1(3) . . ?
C33 C32 C34 108.9(4) . . ?
C35 C32 C34 111.0(4) . . ?
C5 N3 C18 115.9(4) . . ?
C5 N3 C6 113.1(4) . . ?
C18 N3 C6 112.9(3) . . ?
O3 C31 N5 132.4(4) . . ?
O3 C31 N4 118.9(4) . . ?
N5 C31 N4 108.7(3) . . ?
N1 C10 C9 115.8(3) . . ?
N1 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
N1 C10 H10B 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N4 C7 C6 116.8(4) . . ?
N4 C7 H7A 108.1 . . ?
C6 C7 H7A 108.1 . . ?
N4 C7 H7B 108.1 . . ?
C6 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
N4 C8 C9 114.2(3) . . ?
N4 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N4 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N1 C1 C2 110.9(3) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.0 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C17 C12 C13 117.8(4) . . ?
C17 C12 C11 121.1(4) . . ?
C13 C12 C11 121.1(4) . . ?
C8 C9 C10 114.0(4) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C12 C11 N1 116.8(3) . . ?
C12 C11 H11A 108.1 . . ?
N1 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
N1 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
N2 C2 C1 109.6(3) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N3 C18 C19 116.8(4) . . ?
N3 C18 H18A 108.1 . . ?
C19 C18 H18A 108.1 . . ?
N3 C18 H18B 108.1 . . ?
C19 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C12 C17 C16 120.9(5) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C20 C19 C24 117.9(4) . . ?
C20 C19 C18 121.2(4) . . ?
C24 C19 C18 121.0(4) . . ?
N3 C5 C4 113.3(4) . . ?
N3 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C23 C24 C19 120.7(5) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
N2 C3 C4 114.7(4) . . ?
N2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C27 C25 O1 119.9(6) . . ?
C27 C25 C26 123.0(5) . . ?
O1 C25 C26 112.8(5) . . ?
C27 C25 H25 97.0 . . ?
O1 C25 H25 97.0 . . ?
C26 C25 H25 97.0 . . ?
C21 C20 C19 121.4(5) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
O2 C28 C29 115.9(5) . . ?
O2 C28 C30 114.9(5) . . ?
C29 C28 C30 121.7(5) . . ?
O2 C28 H28 99.1 . . ?
C29 C28 H28 99.1 . . ?
C30 C28 H28 99.1 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C3 C4 C5 112.5(4) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C6 C7 114.4(4) . . ?
N3 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C21 C20 119.5(5) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
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 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
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 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zr1 N4 C8 155.8(3) . . . . ?
O1 Zr1 N4 C8 -80.0(4) . . . . ?
N2 Zr1 N4 C8 54.5(3) . . . . ?
N5 Zr1 N4 C8 -108.3(3) . . . . ?
N1 Zr1 N4 C8 -15.8(3) . . . . ?
O2 Zr1 N4 C7 14.7(3) . . . . ?
O1 Zr1 N4 C7 138.9(3) . . . . ?
N2 Zr1 N4 C7 -86.6(3) . . . . ?
N5 Zr1 N4 C7 110.6(3) . . . . ?
N1 Zr1 N4 C7 -157.0(3) . . . . ?
O2 Zr1 N4 C31 -92.9(2) . . . . ?
O1 Zr1 N4 C31 31.4(4) . . . . ?
N2 Zr1 N4 C31 165.9(2) . . . . ?
N5 Zr1 N4 C31 3.0(2) . . . . ?
N1 Zr1 N4 C31 95.5(2) . . . . ?
O2 Zr1 N5 C31 87.2(3) . . . . ?
O1 Zr1 N5 C31 -170.9(3) . . . . ?
N2 Zr1 N5 C31 -43.3(4) . . . . ?
N4 Zr1 N5 C31 -3.6(2) . . . . ?
N1 Zr1 N5 C31 -86.2(3) . . . . ?
O2 Zr1 N5 C32 -79.9(4) . . . . ?
O1 Zr1 N5 C32 22.0(4) . . . . ?
N2 Zr1 N5 C32 149.5(3) . . . . ?
N4 Zr1 N5 C32 -170.7(4) . . . . ?
N1 Zr1 N5 C32 106.7(4) . . . . ?
O1 Zr1 N1 C10 177.6(3) . . . . ?
N2 Zr1 N1 C10 -81.0(3) . . . . ?
N5 Zr1 N1 C10 80.1(3) . . . . ?
N4 Zr1 N1 C10 22.1(3) . . . . ?
O1 Zr1 N1 C1 -66.3(2) . . . . ?
N2 Zr1 N1 C1 35.2(2) . . . . ?
N5 Zr1 N1 C1 -163.8(2) . . . . ?
N4 Zr1 N1 C1 138.3(2) . . . . ?
O1 Zr1 N1 C11 49.0(3) . . . . ?
N2 Zr1 N1 C11 150.5(3) . . . . ?
N5 Zr1 N1 C11 -48.5(2) . . . . ?
N4 Zr1 N1 C11 -106.4(2) . . . . ?
O2 Zr1 O1 C25 -49.6(9) . . . . ?
N2 Zr1 O1 C25 52.7(9) . . . . ?
N5 Zr1 O1 C25 -148.7(9) . . . . ?
N4 Zr1 O1 C25 -172.6(8) . . . . ?
N1 Zr1 O1 C25 123.7(9) . . . . ?
O2 Zr1 N2 C2 168.0(3) . . . . ?
O1 Zr1 N2 C2 65.3(3) . . . . ?
N5 Zr1 N2 C2 -61.9(4) . . . . ?
N4 Zr1 N2 C2 -95.3(3) . . . . ?
N1 Zr1 N2 C2 -16.3(3) . . . . ?
O2 Zr1 N2 C3 -2.9(3) . . . . ?
O1 Zr1 N2 C3 -105.6(3) . . . . ?
N5 Zr1 N2 C3 127.2(3) . . . . ?
N4 Zr1 N2 C3 93.8(3) . . . . ?
N1 Zr1 N2 C3 172.8(3) . . . . ?
C31 N5 C32 C33 -177.7(4) . . . . ?
Zr1 N5 C32 C33 -11.8(6) . . . . ?
C31 N5 C32 C35 64.2(5) . . . . ?
Zr1 N5 C32 C35 -129.9(4) . . . . ?
C31 N5 C32 C34 -59.0(5) . . . . ?
Zr1 N5 C32 C34 106.9(4) . . . . ?
C32 N5 C31 O3 -5.9(7) . . . . ?
Zr1 N5 C31 O3 -176.3(5) . . . . ?
C32 N5 C31 N4 175.7(3) . . . . ?
Zr1 N5 C31 N4 5.2(3) . . . . ?
C8 N4 C31 O3 -55.4(5) . . . . ?
C7 N4 C31 O3 61.1(5) . . . . ?
Zr1 N4 C31 O3 176.6(4) . . . . ?
C8 N4 C31 N5 123.3(3) . . . . ?
C7 N4 C31 N5 -120.2(4) . . . . ?
Zr1 N4 C31 N5 -4.7(3) . . . . ?
C1 N1 C10 C9 -168.3(3) . . . . ?
C11 N1 C10 C9 71.5(4) . . . . ?
Zr1 N1 C10 C9 -56.6(4) . . . . ?
C8 N4 C7 C6 -60.6(5) . . . . ?
C31 N4 C7 C6 -175.9(4) . . . . ?
Zr1 N4 C7 C6 87.0(4) . . . . ?
C7 N4 C8 C9 -177.6(3) . . . . ?
C31 N4 C8 C9 -63.1(4) . . . . ?
Zr1 N4 C8 C9 39.5(5) . . . . ?
C10 N1 C1 C2 71.6(4) . . . . ?
C11 N1 C1 C2 -167.1(3) . . . . ?
Zr1 N1 C1 C2 -51.0(4) . . . . ?
C14 C13 C12 C17 0.7(6) . . . . ?
C14 C13 C12 C11 179.2(4) . . . . ?
N4 C8 C9 C10 -71.1(5) . . . . ?
N1 C10 C9 C8 84.9(5) . . . . ?
C17 C12 C11 N1 -90.8(5) . . . . ?
C13 C12 C11 N1 90.8(5) . . . . ?
C10 N1 C11 C12 56.1(4) . . . . ?
C1 N1 C11 C12 -63.2(4) . . . . ?
Zr1 N1 C11 C12 -172.4(3) . . . . ?
C3 N2 C2 C1 164.9(4) . . . . ?
Zr1 N2 C2 C1 -6.9(5) . . . . ?
N1 C1 C2 N2 43.2(5) . . . . ?
C5 N3 C18 C19 62.9(5) . . . . ?
C6 N3 C18 C19 -69.9(5) . . . . ?
C13 C12 C17 C16 -0.7(7) . . . . ?
C11 C12 C17 C16 -179.2(4) . . . . ?
N3 C18 C19 C20 -87.4(5) . . . . ?
N3 C18 C19 C24 93.6(5) . . . . ?
C18 N3 C5 C4 63.7(5) . . . . ?
C6 N3 C5 C4 -163.6(4) . . . . ?
C20 C19 C24 C23 1.1(7) . . . . ?
C18 C19 C24 C23 -179.8(4) . . . . ?
C2 N2 C3 C4 70.3(5) . . . . ?
Zr1 N2 C3 C4 -117.9(4) . . . . ?
Zr1 O1 C25 C27 177.4(6) . . . . ?
Zr1 O1 C25 C26 -25.3(13) . . . . ?
C24 C19 C20 C21 -1.2(7) . . . . ?
C18 C19 C20 C21 179.7(4) . . . . ?
N2 C3 C4 C5 53.1(5) . . . . ?
N3 C5 C4 C3 49.0(5) . . . . ?
C5 N3 C6 C7 115.9(4) . . . . ?
C18 N3 C6 C7 -110.0(4) . . . . ?
N4 C7 C6 N3 -67.8(5) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C19 C20 C21 C22 0.3(8) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C14 C15 C16 C17 0.0(8) . . . . ?
C12 C17 C16 C15 0.4(8) . . . . ?
C19 C24 C23 C22 -0.1(8) . . . . ?
C24 C23 C22 C21 -0.8(8) . . . . ?
C20 C21 C22 C23 0.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.089

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 199 46 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1010648'
#######################################################################
#
#                 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_fm81_tricp1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H70 N6 O2 Zr'
_chemical_formula_sum            'C43 H70 N6 O2 Zr'
_chemical_formula_weight         794.27

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                   12.9434(4)
_cell_length_b                   13.0067(4)
_cell_length_c                   13.2036(4)
_cell_angle_alpha                78.088(2)
_cell_angle_beta                 79.204(1)
_cell_angle_gamma                78.610(2)
_cell_volume                     2107.11(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5006
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      24.83

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9419
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23097
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.07
_reflns_number_total             7392
_reflns_number_gt                5632
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0355P)²+0.0372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7392
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.239546(19) 0.751480(19) 0.288844(19) 0.01692(8) Uani 1 1 d . . .
O2 O 0.10384(12) 0.71602(13) 0.36447(12) 0.0231(4) Uani 1 1 d . . .
O1 O 0.33524(13) 0.64884(13) 0.37193(13) 0.0260(4) Uani 1 1 d . . .
N5 N 0.26018(15) 0.65569(14) 0.16103(15) 0.0180(5) Uani 1 1 d . . .
N2 N 0.23890(15) 0.89226(15) 0.34193(15) 0.0201(5) Uani 1 1 d . . .
N6 N 0.15261(16) 0.70967(16) 0.01673(16) 0.0232(5) Uani 1 1 d . . .
N4 N 0.16614(15) 0.82543(15) 0.12691(15) 0.0175(5) Uani 1 1 d . . .
C31 C 0.19505(19) 0.71626(18) 0.09493(19) 0.0188(5) Uani 1 1 d . . .
N3 N -0.01059(15) 1.00440(15) 0.25056(15) 0.0204(5) Uani 1 1 d . . .
N1 N 0.40128(15) 0.82758(15) 0.19289(15) 0.0193(5) Uani 1 1 d . . .
C9 C 0.33359(18) 0.8836(2) 0.01662(19) 0.0233(6) Uani 1 1 d . . .
H9A H 0.3567 0.9267 -0.0520 0.028 Uiso 1 1 calc R . .
H9B H 0.3595 0.8077 0.0116 0.028 Uiso 1 1 calc R . .
C17 C 0.63164(19) 0.78961(18) 0.01498(19) 0.0221(6) Uani 1 1 d . . .
H17 H 0.5833 0.7920 -0.0317 0.026 Uiso 1 1 calc R . .
C2 C 0.33156(19) 0.9459(2) 0.3232(2) 0.0264(6) Uani 1 1 d . . .
H2A H 0.3446 0.9604 0.3901 0.032 Uiso 1 1 calc R . .
H2B H 0.3183 1.0147 0.2752 0.032 Uiso 1 1 calc R . .
C38 C 0.16633(18) 0.61786(19) -0.03416(19) 0.0205(6) Uani 1 1 d . . .
H38 H 0.1671 0.5517 0.0202 0.025 Uiso 1 1 calc R . .
C8 C 0.21288(18) 0.90192(19) 0.03838(18) 0.0206(6) Uani 1 1 d . . .
H8A H 0.1876 0.9749 0.0535 0.025 Uiso 1 1 calc R . .
H8B H 0.1857 0.8979 -0.0257 0.025 Uiso 1 1 calc R . .
C33 C 0.40129(19) 0.49537(19) 0.1888(2) 0.0275(6) Uani 1 1 d . . .
H33A H 0.4031 0.5073 0.2600 0.033 Uiso 1 1 calc R . .
H33B H 0.4551 0.5329 0.1394 0.033 Uiso 1 1 calc R . .
C24 C -0.1915(2) 0.9199(2) 0.3839(2) 0.0302(7) Uani 1 1 d . . .
H24 H -0.1215 0.8844 0.3935 0.036 Uiso 1 1 calc R . .
C19 C -0.20518(19) 1.0187(2) 0.3211(2) 0.0238(6) Uani 1 1 d . . .
C5 C 0.07884(19) 1.0600(2) 0.24609(19) 0.0229(6) Uani 1 1 d . . .
H5A H 0.0612 1.1348 0.2110 0.027 Uiso 1 1 calc R . .
H5B H 0.1428 1.0258 0.2037 0.027 Uiso 1 1 calc R . .
C7 C 0.04593(18) 0.85452(18) 0.14188(19) 0.0198(6) Uani 1 1 d . . .
H7A H 0.0180 0.8068 0.2055 0.024 Uiso 1 1 calc R . .
H7B H 0.0217 0.8362 0.0820 0.024 Uiso 1 1 calc R . .
C4 C 0.1038(2) 1.05816(19) 0.3543(2) 0.0259(6) Uani 1 1 d . . .
H4A H 0.0380 1.0858 0.3989 0.031 Uiso 1 1 calc R . .
H4B H 0.1566 1.1055 0.3487 0.031 Uiso 1 1 calc R . .
C1 C 0.42821(19) 0.8751(2) 0.2754(2) 0.0243(6) Uani 1 1 d . . .
H1A H 0.4856 0.9177 0.2448 0.029 Uiso 1 1 calc R . .
H1B H 0.4549 0.8176 0.3308 0.029 Uiso 1 1 calc R . .
C3 C 0.14799(19) 0.94564(19) 0.40562(19) 0.0243(6) Uani 1 1 d . . .
H3A H 0.1695 0.9493 0.4727 0.029 Uiso 1 1 calc R . .
H3B H 0.0904 0.9021 0.4219 0.029 Uiso 1 1 calc R . .
C37 C 0.2085(2) 0.47966(19) 0.2310(2) 0.0283(6) Uani 1 1 d . . .
H37A H 0.1373 0.5089 0.2106 0.034 Uiso 1 1 calc R . .
H37B H 0.2058 0.4891 0.3041 0.034 Uiso 1 1 calc R . .
C12 C 0.59816(18) 0.76786(18) 0.1217(2) 0.0208(6) Uani 1 1 d . . .
C6 C -0.00898(19) 0.96732(19) 0.15223(19) 0.0214(6) Uani 1 1 d . . .
H6A H 0.0257 1.0167 0.0944 0.026 Uiso 1 1 calc R . .
H6B H -0.0838 0.9741 0.1412 0.026 Uiso 1 1 calc R . .
C43 C 0.27042(19) 0.6088(2) -0.11159(19) 0.0240(6) Uani 1 1 d . . .
H43A H 0.2713 0.6756 -0.1635 0.029 Uiso 1 1 calc R . .
H43B H 0.3315 0.5992 -0.0734 0.029 Uiso 1 1 calc R . .
C39 C 0.07306(19) 0.6298(2) -0.0932(2) 0.0251(6) Uani 1 1 d . . .
H39A H 0.0696 0.6975 -0.1440 0.030 Uiso 1 1 calc R . .
H39B H 0.0058 0.6329 -0.0430 0.030 Uiso 1 1 calc R . .
C32 C 0.29102(19) 0.54097(18) 0.15918(19) 0.0204(6) Uani 1 1 d . . .
H32 H 0.2921 0.5302 0.0861 0.024 Uiso 1 1 calc R . .
C18 C -0.11174(18) 1.07599(19) 0.2742(2) 0.0243(6) Uani 1 1 d . . .
H18A H -0.1282 1.1245 0.2088 0.029 Uiso 1 1 calc R . .
H18B H -0.1027 1.1202 0.3236 0.029 Uiso 1 1 calc R . .
C28 C 0.04109(19) 0.64240(19) 0.42854(19) 0.0238(6) Uani 1 1 d . . .
H28 H 0.0874 0.5709 0.4386 0.029 Uiso 1 1 calc R . .
C16 C 0.7345(2) 0.80803(19) -0.0251(2) 0.0265(6) Uani 1 1 d . . .
H16 H 0.7562 0.8224 -0.0988 0.032 Uiso 1 1 calc R . .
C13 C 0.67054(19) 0.7669(2) 0.1883(2) 0.0260(6) Uani 1 1 d . . .
H13 H 0.6493 0.7527 0.2620 0.031 Uiso 1 1 calc R . .
C11 C 0.48877(18) 0.73903(18) 0.1651(2) 0.0214(6) Uani 1 1 d . . .
H11A H 0.4667 0.7063 0.1128 0.026 Uiso 1 1 calc R . .
H11B H 0.4952 0.6839 0.2286 0.026 Uiso 1 1 calc R . .
C25 C 0.3799(2) 0.5930(2) 0.4606(2) 0.0342(7) Uani 1 1 d . . .
H25 H 0.4564 0.5645 0.4373 0.041 Uiso 1 1 calc R . .
C10 C 0.38523(19) 0.91190(19) 0.09975(19) 0.0234(6) Uani 1 1 d . . .
H10A H 0.4555 0.9314 0.0664 0.028 Uiso 1 1 calc R . .
H10B H 0.3405 0.9759 0.1240 0.028 Uiso 1 1 calc R . .
C36 C 0.2352(2) 0.3609(2) 0.2253(2) 0.0383(8) Uani 1 1 d . . .
H36A H 0.1812 0.3229 0.2738 0.046 Uiso 1 1 calc R . .
H36B H 0.2332 0.3509 0.1534 0.046 Uiso 1 1 calc R . .
C34 C 0.4294(2) 0.3757(2) 0.1859(2) 0.0343(7) Uani 1 1 d . . .
H34A H 0.4364 0.3646 0.1129 0.041 Uiso 1 1 calc R . .
H34B H 0.4991 0.3475 0.2102 0.041 Uiso 1 1 calc R . .
C42 C 0.2823(2) 0.5158(2) -0.1681(2) 0.0317(7) Uani 1 1 d . . .
H42A H 0.2871 0.4485 -0.1167 0.038 Uiso 1 1 calc R . .
H42B H 0.3491 0.5132 -0.2189 0.038 Uiso 1 1 calc R . .
C30 C 0.0030(2) 0.6742(2) 0.5350(2) 0.0356(7) Uani 1 1 d . . .
H30A H 0.0646 0.6780 0.5666 0.053 Uiso 1 1 calc R . .
H30B H -0.0373 0.6211 0.5803 0.053 Uiso 1 1 calc R . .
H30C H -0.0430 0.7440 0.5272 0.053 Uiso 1 1 calc R . .
C14 C 0.7729(2) 0.7863(2) 0.1481(2) 0.0305(7) Uani 1 1 d . . .
H14 H 0.8211 0.7863 0.1942 0.037 Uiso 1 1 calc R . .
C15 C 0.8052(2) 0.8055(2) 0.0413(2) 0.0287(6) Uani 1 1 d . . .
H15 H 0.8760 0.8170 0.0138 0.034 Uiso 1 1 calc R . .
C23 C -0.2787(2) 0.8714(2) 0.4336(2) 0.0392(7) Uani 1 1 d . . .
H23 H -0.2682 0.8029 0.4762 0.047 Uiso 1 1 calc R . .
C40 C 0.0837(2) 0.5376(2) -0.1512(2) 0.0319(7) Uani 1 1 d . . .
H40A H 0.0795 0.4708 -0.0999 0.038 Uiso 1 1 calc R . .
H40B H 0.0238 0.5501 -0.1915 0.038 Uiso 1 1 calc R . .
C27 C 0.3236(2) 0.5000(2) 0.5110(2) 0.0382(7) Uani 1 1 d . . .
H27A H 0.2485 0.5262 0.5349 0.057 Uiso 1 1 calc R . .
H27B H 0.3573 0.4596 0.5710 0.057 Uiso 1 1 calc R . .
H27C H 0.3285 0.4536 0.4599 0.057 Uiso 1 1 calc R . .
C20 C -0.3077(2) 1.0687(2) 0.3077(2) 0.0373(7) Uani 1 1 d . . .
H20 H -0.3186 1.1363 0.2635 0.045 Uiso 1 1 calc R . .
C41 C 0.1885(2) 0.5256(2) -0.2254(2) 0.0338(7) Uani 1 1 d . . .
H41A H 0.1887 0.5884 -0.2825 0.041 Uiso 1 1 calc R . .
H41B H 0.1958 0.4615 -0.2572 0.041 Uiso 1 1 calc R . .
C29 C -0.0492(2) 0.6338(2) 0.3748(2) 0.0304(7) Uani 1 1 d . . .
H29A H -0.0962 0.7030 0.3647 0.046 Uiso 1 1 calc R . .
H29B H -0.0900 0.5802 0.4183 0.046 Uiso 1 1 calc R . .
H29C H -0.0202 0.6128 0.3067 0.046 Uiso 1 1 calc R . .
C22 C -0.3803(2) 0.9230(3) 0.4208(2) 0.0451(9) Uani 1 1 d . . .
H22 H -0.4402 0.8907 0.4554 0.054 Uiso 1 1 calc R . .
C21 C -0.3949(2) 1.0208(3) 0.3584(3) 0.0458(8) Uani 1 1 d . . .
H21 H -0.4650 1.0563 0.3495 0.055 Uiso 1 1 calc R . .
C26 C 0.3761(3) 0.6665(3) 0.5360(2) 0.0693(12) Uani 1 1 d . . .
H26A H 0.4157 0.7243 0.5013 0.104 Uiso 1 1 calc R . .
H26B H 0.4082 0.6266 0.5970 0.104 Uiso 1 1 calc R . .
H26C H 0.3017 0.6965 0.5587 0.104 Uiso 1 1 calc R . .
C35 C 0.3454(2) 0.3143(2) 0.2545(2) 0.0403(8) Uani 1 1 d . . .
H35A H 0.3450 0.3173 0.3289 0.048 Uiso 1 1 calc R . .
H35B H 0.3634 0.2387 0.2460 0.048 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O2 1.9411(15) . ?
Zr1 O1 1.9419(16) . ?
Zr1 N2 2.0894(19) . ?
Zr1 N5 2.2449(19) . ?
Zr1 N4 2.4394(19) . ?
Zr1 N1 2.5049(19) . ?
O2 C28 1.417(3) . ?
O1 C25 1.404(3) . ?
N5 C31 1.350(3) . ?
N5 C32 1.471(3) . ?
N2 C3 1.457(3) . ?
N2 C2 1.461(3) . ?
N6 C31 1.282(3) . ?
N6 C38 1.453(3) . ?
N4 C8 1.488(3) . ?
N4 C7 1.512(3) . ?
N4 C31 1.521(3) . ?
N3 C5 1.467(3) . ?
N3 C6 1.471(3) . ?
N3 C18 1.471(3) . ?
N1 C1 1.482(3) . ?
N1 C10 1.486(3) . ?
N1 C11 1.499(3) . ?
C9 C8 1.514(3) . ?
C9 C10 1.525(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C17 C12 1.381(3) . ?
C17 C16 1.386(3) . ?
C17 H17 0.9500 . ?
C2 C1 1.517(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C38 C39 1.522(3) . ?
C38 C43 1.531(3) . ?
C38 H38 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C33 C32 1.523(3) . ?
C33 C34 1.534(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C24 C19 1.377(4) . ?
C24 C23 1.392(4) . ?
C24 H24 0.9500 . ?
C19 C20 1.384(4) . ?
C19 C18 1.512(3) . ?
C5 C4 1.517(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C6 1.520(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C4 C3 1.528(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C37 C32 1.524(3) . ?
C37 C36 1.530(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C12 C13 1.397(3) . ?
C12 C11 1.514(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C43 C42 1.517(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C39 C40 1.523(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C32 H32 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C28 C29 1.509(3) . ?
C28 C30 1.514(3) . ?
C28 H28 1.0000 . ?
C16 C15 1.373(4) . ?
C16 H16 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C25 C26 1.504(4) . ?
C25 C27 1.507(4) . ?
C25 H25 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C36 C35 1.523(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C34 C35 1.521(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C42 C41 1.519(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C23 C22 1.377(4) . ?
C23 H23 0.9500 . ?
C40 C41 1.519(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C22 C21 1.365(4) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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
O2 Zr1 O1 99.51(7) . . ?
O2 Zr1 N2 99.74(7) . . ?
O1 Zr1 N2 102.14(7) . . ?
O2 Zr1 N5 98.75(7) . . ?
O1 Zr1 N5 95.08(7) . . ?
N2 Zr1 N5 152.18(7) . . ?
O2 Zr1 N4 92.78(7) . . ?
O1 Zr1 N4 152.58(7) . . ?
N2 Zr1 N4 99.77(7) . . ?
N5 Zr1 N4 58.65(6) . . ?
O2 Zr1 N1 170.80(6) . . ?
O1 Zr1 N1 86.69(7) . . ?
N2 Zr1 N1 72.16(7) . . ?
N5 Zr1 N1 87.38(6) . . ?
N4 Zr1 N1 84.53(6) . . ?
C28 O2 Zr1 151.24(15) . . ?
C25 O1 Zr1 158.96(17) . . ?
C31 N5 C32 119.47(19) . . ?
C31 N5 Zr1 103.12(14) . . ?
C32 N5 Zr1 132.46(15) . . ?
C3 N2 C2 112.16(18) . . ?
C3 N2 Zr1 124.11(15) . . ?
C2 N2 Zr1 123.67(15) . . ?
C31 N6 C38 127.2(2) . . ?
C8 N4 C7 109.31(17) . . ?
C8 N4 C31 107.03(17) . . ?
C7 N4 C31 107.53(17) . . ?
C8 N4 Zr1 125.42(14) . . ?
C7 N4 Zr1 114.22(13) . . ?
C31 N4 Zr1 89.80(13) . . ?
N6 C31 N5 140.0(2) . . ?
N6 C31 N4 113.6(2) . . ?
N5 C31 N4 106.36(19) . . ?
C5 N3 C6 112.46(18) . . ?
C5 N3 C18 109.41(18) . . ?
C6 N3 C18 109.29(19) . . ?
C1 N1 C10 108.99(18) . . ?
C1 N1 C11 109.95(18) . . ?
C10 N1 C11 110.81(18) . . ?
C1 N1 Zr1 100.73(13) . . ?
C10 N1 Zr1 116.33(14) . . ?
C11 N1 Zr1 109.51(13) . . ?
C8 C9 C10 113.8(2) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C12 C17 C16 121.2(2) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N2 C2 C1 109.09(19) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N6 C38 C39 108.74(19) . . ?
N6 C38 C43 111.32(19) . . ?
C39 C38 C43 109.0(2) . . ?
N6 C38 H38 109.3 . . ?
C39 C38 H38 109.3 . . ?
C43 C38 H38 109.3 . . ?
N4 C8 C9 114.82(19) . . ?
N4 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N4 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
C32 C33 C34 111.1(2) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C19 C24 C23 120.9(3) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C19 C20 118.6(2) . . ?
C24 C19 C18 121.2(2) . . ?
C20 C19 C18 120.0(2) . . ?
N3 C5 C4 112.0(2) . . ?
N3 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
N3 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N4 C7 C6 121.13(19) . . ?
N4 C7 H7A 107.0 . . ?
C6 C7 H7A 107.0 . . ?
N4 C7 H7B 107.0 . . ?
C6 C7 H7B 107.0 . . ?
H7A C7 H7B 106.8 . . ?
C5 C4 C3 111.6(2) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N1 C1 C2 111.01(19) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C3 C4 114.3(2) . . ?
N2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C32 C37 C36 111.4(2) . . ?
C32 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C32 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C17 C12 C13 118.0(2) . . ?
C17 C12 C11 121.0(2) . . ?
C13 C12 C11 120.9(2) . . ?
N3 C6 C7 118.3(2) . . ?
N3 C6 H6A 107.7 . . ?
C7 C6 H6A 107.7 . . ?
N3 C6 H6B 107.7 . . ?
C7 C6 H6B 107.7 . . ?
H6A C6 H6B 107.1 . . ?
C42 C43 C38 111.2(2) . . ?
C42 C43 H43A 109.4 . . ?
C38 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C38 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C38 C39 C40 111.7(2) . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
N5 C32 C33 113.22(19) . . ?
N5 C32 C37 110.37(19) . . ?
C33 C32 C37 109.8(2) . . ?
N5 C32 H32 107.8 . . ?
C33 C32 H32 107.8 . . ?
C37 C32 H32 107.8 . . ?
N3 C18 C19 113.9(2) . . ?
N3 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N3 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
O2 C28 C29 110.2(2) . . ?
O2 C28 C30 109.7(2) . . ?
C29 C28 C30 112.8(2) . . ?
O2 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N1 C11 C12 117.06(19) . . ?
N1 C11 H11A 108.0 . . ?
C12 C11 H11A 108.0 . . ?
N1 C11 H11B 108.0 . . ?
C12 C11 H11B 108.0 . . ?
H11A C11 H11B 107.3 . . ?
O1 C25 C26 110.4(2) . . ?
O1 C25 C27 110.0(2) . . ?
C26 C25 C27 111.9(2) . . ?
O1 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
N1 C10 C9 116.10(19) . . ?
N1 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
N1 C10 H10B 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C35 C36 C37 110.4(2) . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C35 C34 C33 112.0(2) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C43 C42 C41 111.2(2) . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C41 C40 C39 111.5(2) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C40 C41 C42 110.9(2) . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
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 . . ?
C34 C35 C36 110.9(2) . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zr1 O2 C28 -27.5(3) . . . . ?
N2 Zr1 O2 C28 -131.7(3) . . . . ?
N5 Zr1 O2 C28 69.2(3) . . . . ?
N4 Zr1 O2 C28 127.9(3) . . . . ?
O2 Zr1 O1 C25 -53.8(5) . . . . ?
N2 Zr1 O1 C25 48.4(5) . . . . ?
N5 Zr1 O1 C25 -153.5(4) . . . . ?
N4 Zr1 O1 C25 -169.2(4) . . . . ?
N1 Zr1 O1 C25 119.4(4) . . . . ?
O2 Zr1 N5 C31 78.22(14) . . . . ?
O1 Zr1 N5 C31 178.68(14) . . . . ?
N2 Zr1 N5 C31 -52.9(2) . . . . ?
N4 Zr1 N5 C31 -9.69(13) . . . . ?
N1 Zr1 N5 C31 -94.88(14) . . . . ?
O2 Zr1 N5 C32 -75.7(2) . . . . ?
O1 Zr1 N5 C32 24.8(2) . . . . ?
N2 Zr1 N5 C32 153.16(18) . . . . ?
N4 Zr1 N5 C32 -163.6(2) . . . . ?
N1 Zr1 N5 C32 111.21(19) . . . . ?
O2 Zr1 N2 C3 -7.60(19) . . . . ?
O1 Zr1 N2 C3 -109.63(18) . . . . ?
N5 Zr1 N2 C3 123.4(2) . . . . ?
N4 Zr1 N2 C3 86.95(18) . . . . ?
N1 Zr1 N2 C3 167.9(2) . . . . ?
O2 Zr1 N2 C2 169.51(19) . . . . ?
O1 Zr1 N2 C2 67.5(2) . . . . ?
N5 Zr1 N2 C2 -59.5(3) . . . . ?
N4 Zr1 N2 C2 -95.94(19) . . . . ?
N1 Zr1 N2 C2 -14.97(18) . . . . ?
O2 Zr1 N4 C8 158.90(17) . . . . ?
O1 Zr1 N4 C8 -84.2(2) . . . . ?
N2 Zr1 N4 C8 58.52(17) . . . . ?
N5 Zr1 N4 C8 -102.54(18) . . . . ?
N1 Zr1 N4 C8 -12.28(16) . . . . ?
O2 Zr1 N4 C7 19.01(14) . . . . ?
O1 Zr1 N4 C7 135.93(16) . . . . ?
N2 Zr1 N4 C7 -81.37(14) . . . . ?
N5 Zr1 N4 C7 117.56(16) . . . . ?
N1 Zr1 N4 C7 -152.17(14) . . . . ?
O2 Zr1 N4 C31 -90.18(12) . . . . ?
O1 Zr1 N4 C31 26.7(2) . . . . ?
N2 Zr1 N4 C31 169.44(12) . . . . ?
N5 Zr1 N4 C31 8.37(11) . . . . ?
N1 Zr1 N4 C31 98.63(12) . . . . ?
C38 N6 C31 N5 -1.3(5) . . . . ?
C38 N6 C31 N4 178.4(2) . . . . ?
C32 N5 C31 N6 -8.3(4) . . . . ?
Zr1 N5 C31 N6 -166.4(3) . . . . ?
C32 N5 C31 N4 172.03(18) . . . . ?
Zr1 N5 C31 N4 13.91(18) . . . . ?
C8 N4 C31 N6 -65.0(2) . . . . ?
C7 N4 C31 N6 52.4(2) . . . . ?
Zr1 N4 C31 N6 167.78(18) . . . . ?
C8 N4 C31 N5 114.80(19) . . . . ?
C7 N4 C31 N5 -127.86(19) . . . . ?
Zr1 N4 C31 N5 -12.44(16) . . . . ?
O1 Zr1 N1 C1 -69.39(14) . . . . ?
N2 Zr1 N1 C1 34.49(14) . . . . ?
N5 Zr1 N1 C1 -164.64(14) . . . . ?
N4 Zr1 N1 C1 136.61(14) . . . . ?
O1 Zr1 N1 C10 173.00(16) . . . . ?
N2 Zr1 N1 C10 -83.11(15) . . . . ?
N5 Zr1 N1 C10 77.76(15) . . . . ?
N4 Zr1 N1 C10 19.01(15) . . . . ?
O1 Zr1 N1 C11 46.42(15) . . . . ?
N2 Zr1 N1 C11 150.31(16) . . . . ?
N5 Zr1 N1 C11 -48.83(15) . . . . ?
N4 Zr1 N1 C11 -107.57(15) . . . . ?
C3 N2 C2 C1 169.1(2) . . . . ?
Zr1 N2 C2 C1 -8.3(3) . . . . ?
C31 N6 C38 C39 158.9(2) . . . . ?
C31 N6 C38 C43 -81.0(3) . . . . ?
C7 N4 C8 C9 178.46(18) . . . . ?
C31 N4 C8 C9 -65.4(2) . . . . ?
Zr1 N4 C8 C9 37.0(3) . . . . ?
C10 C9 C8 N4 -71.2(3) . . . . ?
C23 C24 C19 C20 -0.5(4) . . . . ?
C23 C24 C19 C18 174.8(2) . . . . ?
C6 N3 C5 C4 -156.8(2) . . . . ?
C18 N3 C5 C4 81.6(2) . . . . ?
C8 N4 C7 C6 -51.5(3) . . . . ?
C31 N4 C7 C6 -167.4(2) . . . . ?
Zr1 N4 C7 C6 94.7(2) . . . . ?
N3 C5 C4 C3 67.6(3) . . . . ?
C10 N1 C1 C2 71.9(2) . . . . ?
C11 N1 C1 C2 -166.49(19) . . . . ?
Zr1 N1 C1 C2 -51.0(2) . . . . ?
N2 C2 C1 N1 43.6(3) . . . . ?
C2 N2 C3 C4 64.3(3) . . . . ?
Zr1 N2 C3 C4 -118.3(2) . . . . ?
C5 C4 C3 N2 53.0(3) . . . . ?
C16 C17 C12 C13 1.2(4) . . . . ?
C16 C17 C12 C11 -175.0(2) . . . . ?
C5 N3 C6 C7 93.2(3) . . . . ?
C18 N3 C6 C7 -145.1(2) . . . . ?
N4 C7 C6 N3 -73.3(3) . . . . ?
N6 C38 C43 C42 -177.54(19) . . . . ?
C39 C38 C43 C42 -57.6(3) . . . . ?
N6 C38 C39 C40 178.4(2) . . . . ?
C43 C38 C39 C40 56.9(3) . . . . ?
C31 N5 C32 C33 149.4(2) . . . . ?
Zr1 N5 C32 C33 -60.1(3) . . . . ?
C31 N5 C32 C37 -87.1(3) . . . . ?
Zr1 N5 C32 C37 63.5(3) . . . . ?
C34 C33 C32 N5 179.8(2) . . . . ?
C34 C33 C32 C37 56.0(3) . . . . ?
C36 C37 C32 N5 176.5(2) . . . . ?
C36 C37 C32 C33 -58.1(3) . . . . ?
C5 N3 C18 C19 -157.7(2) . . . . ?
C6 N3 C18 C19 78.7(3) . . . . ?
C24 C19 C18 N3 31.8(3) . . . . ?
C20 C19 C18 N3 -153.0(2) . . . . ?
Zr1 O2 C28 C29 -122.7(3) . . . . ?
Zr1 O2 C28 C30 112.5(3) . . . . ?
C12 C17 C16 C15 -0.4(4) . . . . ?
C17 C12 C13 C14 -0.5(4) . . . . ?
C11 C12 C13 C14 175.6(2) . . . . ?
C1 N1 C11 C12 -61.0(3) . . . . ?
C10 N1 C11 C12 59.6(3) . . . . ?
Zr1 N1 C11 C12 -170.77(17) . . . . ?
C17 C12 C11 N1 -95.3(3) . . . . ?
C13 C12 C11 N1 88.6(3) . . . . ?
Zr1 O1 C25 C26 -36.7(6) . . . . ?
Zr1 O1 C25 C27 87.2(5) . . . . ?
C1 N1 C10 C9 -167.09(19) . . . . ?
C11 N1 C10 C9 71.8(2) . . . . ?
Zr1 N1 C10 C9 -54.1(2) . . . . ?
C8 C9 C10 N1 85.0(3) . . . . ?
C32 C37 C36 C35 58.0(3) . . . . ?
C32 C33 C34 C35 -55.0(3) . . . . ?
C38 C43 C42 C41 57.5(3) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C17 C16 C15 C14 -1.0(4) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C19 C24 C23 C22 -0.6(4) . . . . ?
C38 C39 C40 C41 -56.1(3) . . . . ?
C24 C19 C20 C21 1.3(4) . . . . ?
C18 C19 C20 C21 -174.1(2) . . . . ?
C39 C40 C41 C42 54.2(3) . . . . ?
C43 C42 C41 C40 -55.1(3) . . . . ?
C24 C23 C22 C21 0.9(4) . . . . ?
C23 C22 C21 C20 -0.1(5) . . . . ?
C19 C20 C21 C22 -1.0(4) . . . . ?
C33 C34 C35 C36 54.5(3) . . . . ?
C37 C36 C35 C34 -55.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 1010649'
#######################################################################
#
#                 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_rmdort

_vrf_RINTA01_rmdort              
; 
RESPONSE: The poor diffracting power and quality of the crystal led to an 
high Rint value. However, a better quality crystal could not be obtained.
;
_vrf_PLAT020_rmdort              
; 
RESPONSE: The poor diffracting power and quality of the crystal led to an 
high Rint value. However, a better quality crystal could not be obtained. 
;
_vrf_PLAT213_rmdort              
; 
RESPONSE: The cyclam ring is, most probably, moving at 150K.  
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H54 N6 O Zr'
_chemical_formula_sum            'C38 H54 N6 O Zr'
_chemical_formula_weight         702.09

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   Pbca

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

_cell_length_a                   22.458(4)
_cell_length_b                   14.207(2)
_cell_length_c                   23.790(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7591(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1275
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      13.26

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9682
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            133662
_diffrn_reflns_av_R_equivalents  0.3125
_diffrn_reflns_av_unetI/netI     0.1761
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.12
_reflns_number_total             6723
_reflns_number_gt                3969
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0915P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6723
_refine_ls_number_parameters     421
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1988
_refine_ls_R_factor_gt           0.1042
_refine_ls_wR_factor_ref         0.2266
_refine_ls_wR_factor_gt          0.1912
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.89046(3) 0.46902(5) 0.68666(3) 0.0175(2) Uani 1 1 d . . .
O1 O 0.9545(2) 0.3725(3) 0.6429(2) 0.0162(13) Uani 1 1 d . . .
N3 N 0.8868(3) 0.6456(4) 0.6988(3) 0.0227(17) Uani 1 1 d . . .
N1 N 0.8279(3) 0.3917(4) 0.6037(3) 0.0182(16) Uani 1 1 d . . .
N4 N 0.8034(3) 0.5124(4) 0.7037(3) 0.0209(17) Uani 1 1 d . . .
C29 C 0.9780(4) 0.4298(5) 0.6071(3) 0.019(2) Uani 1 1 d . . .
C30 C 1.0703(4) 0.3573(6) 0.5927(3) 0.022(2) Uani 1 1 d . . .
C12 C 0.7957(4) 0.2292(6) 0.5676(3) 0.022(2) Uani 1 1 d . . .
C13 C 0.8346(4) 0.1634(6) 0.5419(4) 0.032(2) Uani 1 1 d . . .
H13 H 0.8745 0.1595 0.5548 0.038 Uiso 1 1 calc R . .
C31 C 1.1245(4) 0.3791(6) 0.6173(3) 0.022(2) Uani 1 1 d U . .
C33 C 1.1574(4) 0.2183(6) 0.6067(4) 0.030(2) Uani 1 1 d . . .
C19 C 0.9641(4) 0.6072(6) 0.7674(3) 0.024(2) Uani 1 1 d . . .
C20 C 1.0067(4) 0.6447(6) 0.8025(3) 0.029(2) Uani 1 1 d . . .
H20 H 0.9994 0.7011 0.8228 0.035 Uiso 1 1 calc R . .
C17 C 0.7369(4) 0.2319(6) 0.5476(3) 0.027(2) Uani 1 1 d . . .
H17 H 0.7090 0.2738 0.5642 0.032 Uiso 1 1 calc R . .
C34 C 1.1030(4) 0.1977(6) 0.5808(3) 0.025(2) Uani 1 1 d . . .
H34 H 1.0961 0.1358 0.5672 0.030 Uiso 1 1 calc R . .
C36 C 1.0016(4) 0.2379(6) 0.5475(4) 0.029(2) Uani 1 1 d . . .
H36A H 1.0063 0.1780 0.5276 0.043 Uiso 1 1 calc R . .
H36B H 0.9899 0.2870 0.5208 0.043 Uiso 1 1 calc R . .
H36C H 0.9708 0.2314 0.5764 0.043 Uiso 1 1 calc R . .
N5 N 0.8854(3) 0.3551(4) 0.7386(3) 0.0194(16) Uani 1 1 d . . .
H5 H 0.8966 0.3047 0.7199 0.023 Uiso 1 1 calc R . .
C14 C 0.8168(4) 0.1052(7) 0.4991(4) 0.035(2) Uani 1 1 d . . .
H14 H 0.8437 0.0615 0.4827 0.042 Uiso 1 1 calc R . .
C8 C 0.7547(4) 0.4449(5) 0.7004(3) 0.025(2) Uani 1 1 d . . .
H8A H 0.7236 0.4627 0.7279 0.030 Uiso 1 1 calc R . .
H8B H 0.7697 0.3818 0.7110 0.030 Uiso 1 1 calc R . .
C27 C 0.8417(5) 0.4107(7) 0.8276(4) 0.047(3) Uani 1 1 d . . .
H27A H 0.8688 0.4647 0.8267 0.070 Uiso 1 1 calc R . .
H27B H 0.8344 0.3923 0.8667 0.070 Uiso 1 1 calc R . .
H27C H 0.8039 0.4280 0.8097 0.070 Uiso 1 1 calc R . .
N2 N 0.9370(3) 0.5116(4) 0.5986(3) 0.0220(17) Uani 1 1 d . . .
C22 C 1.0704(4) 0.5135(6) 0.7794(4) 0.031(2) Uani 1 1 d . . .
H22 H 1.1070 0.4808 0.7838 0.038 Uiso 1 1 calc R . .
C35 C 1.0590(4) 0.2643(6) 0.5745(3) 0.022(2) Uani 1 1 d . . .
C15 C 0.7583(5) 0.1119(6) 0.4805(3) 0.031(2) Uani 1 1 d . . .
H15 H 0.7452 0.0725 0.4507 0.037 Uiso 1 1 calc R . .
C2 C 0.8978(4) 0.4934(5) 0.5492(3) 0.022(2) Uani 1 1 d . . .
H2A H 0.9223 0.4941 0.5146 0.026 Uiso 1 1 calc R . .
H2B H 0.8681 0.5446 0.5462 0.026 Uiso 1 1 calc R . .
C32 C 1.1659(4) 0.3085(6) 0.6239(3) 0.026(2) Uani 1 1 d . . .
H32 H 1.2025 0.3238 0.6416 0.032 Uiso 1 1 calc R . .
C16 C 0.7193(4) 0.1742(6) 0.5043(3) 0.026(2) Uani 1 1 d . . .
H16 H 0.6795 0.1776 0.4907 0.031 Uiso 1 1 calc R . .
C9 C 0.7268(4) 0.4395(6) 0.6420(4) 0.026(2) Uani 1 1 d . . .
H9A H 0.7045 0.3797 0.6386 0.032 Uiso 1 1 calc R . .
H9B H 0.6980 0.4918 0.6377 0.032 Uiso 1 1 calc R . .
C7 C 0.7813(4) 0.6066(6) 0.7157(4) 0.028(2) Uani 1 1 d . . .
H7A H 0.7772 0.6157 0.7568 0.034 Uiso 1 1 calc R . .
H7B H 0.7417 0.6159 0.6982 0.034 Uiso 1 1 calc R . .
C18 C 0.9060(4) 0.6551(6) 0.7586(4) 0.029(2) Uani 1 1 d . . .
H18A H 0.9098 0.7226 0.7683 0.035 Uiso 1 1 calc R . .
H18B H 0.8756 0.6268 0.7835 0.035 Uiso 1 1 calc R . .
C1 C 0.8653(4) 0.3988(5) 0.5533(3) 0.019(2) Uani 1 1 d . . .
H1A H 0.8400 0.3905 0.5196 0.023 Uiso 1 1 calc R . .
H1B H 0.8950 0.3474 0.5538 0.023 Uiso 1 1 calc R . .
C24 C 0.9713(4) 0.5236(6) 0.7366(3) 0.026(2) Uani 1 1 d . . .
C28 C 0.9252(4) 0.2937(9) 0.8259(4) 0.057(3) Uani 1 1 d . . .
H28A H 0.9430 0.2415 0.8049 0.085 Uiso 1 1 calc R . .
H28B H 0.9145 0.2723 0.8637 0.085 Uiso 1 1 calc R . .
H28C H 0.9539 0.3455 0.8286 0.085 Uiso 1 1 calc R . .
C10 C 0.7720(3) 0.4450(5) 0.5950(3) 0.019(2) Uani 1 1 d . . .
H10A H 0.7530 0.4218 0.5601 0.023 Uiso 1 1 calc R . .
H10B H 0.7823 0.5119 0.5890 0.023 Uiso 1 1 calc R . .
C6 C 0.8257(4) 0.6764(6) 0.6919(4) 0.033(2) Uani 1 1 d . . .
H6A H 0.8175 0.6855 0.6513 0.039 Uiso 1 1 calc R . .
H6B H 0.8204 0.7379 0.7108 0.039 Uiso 1 1 calc R . .
C25 C 0.8698(4) 0.3277(6) 0.7957(3) 0.024(2) Uani 1 1 d . . .
C26 C 0.8250(5) 0.2465(7) 0.7960(4) 0.047(3) Uani 1 1 d . . .
H26A H 0.7866 0.2688 0.7815 0.071 Uiso 1 1 calc R . .
H26B H 0.8199 0.2235 0.8345 0.071 Uiso 1 1 calc R . .
H26C H 0.8397 0.1954 0.7721 0.071 Uiso 1 1 calc R . .
C11 C 0.8184(4) 0.2902(6) 0.6156(3) 0.023(2) Uani 1 1 d . . .
H11A H 0.7897 0.2852 0.6471 0.028 Uiso 1 1 calc R . .
H11B H 0.8566 0.2634 0.6289 0.028 Uiso 1 1 calc R . .
N6 N 1.0284(3) 0.4296(5) 0.5820(3) 0.0212(17) Uani 1 1 d . . .
C21 C 1.0612(4) 0.5974(7) 0.8074(4) 0.039(3) Uani 1 1 d . . .
H21 H 1.0920 0.6231 0.8301 0.047 Uiso 1 1 calc R . .
C23 C 1.0267(4) 0.4767(6) 0.7448(4) 0.034(2) Uani 1 1 d . . .
H23 H 1.0337 0.4187 0.7261 0.040 Uiso 1 1 calc R . .
C37 C 1.1381(4) 0.4802(6) 0.6334(4) 0.034(2) Uani 1 1 d . . .
H37A H 1.1114 0.5000 0.6638 0.050 Uiso 1 1 calc R . .
H37B H 1.1323 0.5211 0.6007 0.050 Uiso 1 1 calc R . .
H37C H 1.1795 0.4848 0.6461 0.050 Uiso 1 1 calc R . .
C3 C 0.9695(4) 0.6023(5) 0.5889(4) 0.027(2) Uani 1 1 d . . .
H3A H 0.9816 0.6064 0.5490 0.032 Uiso 1 1 calc R . .
H3B H 1.0060 0.6035 0.6123 0.032 Uiso 1 1 calc R . .
C4 C 0.9309(4) 0.6868(5) 0.6036(4) 0.034(2) Uani 1 1 d . . .
H4A H 0.9470 0.7430 0.5842 0.040 Uiso 1 1 calc R . .
H4B H 0.8901 0.6758 0.5892 0.040 Uiso 1 1 calc R . .
C5 C 0.9276(4) 0.7068(6) 0.6654(4) 0.032(2) Uani 1 1 d . . .
H5A H 0.9682 0.7009 0.6813 0.038 Uiso 1 1 calc R . .
H5B H 0.9149 0.7730 0.6705 0.038 Uiso 1 1 calc R . .
C38 C 1.2072(4) 0.1441(6) 0.6090(4) 0.040(3) Uani 1 1 d . . .
H38A H 1.1938 0.0864 0.5903 0.059 Uiso 1 1 calc R . .
H38B H 1.2169 0.1302 0.6483 0.059 Uiso 1 1 calc R . .
H38C H 1.2427 0.1684 0.5898 0.059 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N5 2.040(6) . ?
Zr1 N4 2.090(6) . ?
Zr1 O1 2.245(5) . ?
Zr1 C24 2.305(9) . ?
Zr1 N2 2.418(7) . ?
Zr1 N3 2.526(6) . ?
Zr1 N1 2.661(7) . ?
Zr1 C29 2.785(9) . ?
O1 C29 1.290(9) . ?
N3 C6 1.451(10) . ?
N3 C5 1.491(11) . ?
N3 C18 1.492(10) . ?
N1 C1 1.465(9) . ?
N1 C10 1.481(9) . ?
N1 C11 1.484(10) . ?
N4 C8 1.457(10) . ?
N4 C7 1.457(10) . ?
C29 N6 1.281(10) . ?
C29 N2 1.497(10) . ?
C30 C31 1.384(11) . ?
C30 C35 1.413(11) . ?
C30 N6 1.416(10) . ?
C12 C17 1.405(12) . ?
C12 C13 1.417(12) . ?
C12 C11 1.522(11) . ?
C13 C14 1.371(12) . ?
C13 H13 0.9500 . ?
C31 C32 1.376(11) . ?
C31 C37 1.518(11) . ?
C33 C32 1.358(12) . ?
C33 C34 1.401(12) . ?
C33 C38 1.538(12) . ?
C19 C20 1.377(11) . ?
C19 C24 1.405(11) . ?
C19 C18 1.486(11) . ?
C20 C21 1.402(13) . ?
C20 H20 0.9500 . ?
C17 C16 1.376(11) . ?
C17 H17 0.9500 . ?
C34 C35 1.376(11) . ?
C34 H34 0.9500 . ?
C36 C35 1.488(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N5 C25 1.455(10) . ?
N5 H5 0.8800 . ?
C14 C15 1.390(12) . ?
C14 H14 0.9500 . ?
C8 C9 1.527(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C27 C25 1.539(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N2 C2 1.491(10) . ?
N2 C3 1.499(9) . ?
C22 C21 1.381(12) . ?
C22 C23 1.384(12) . ?
C22 H22 0.9500 . ?
C15 C16 1.368(12) . ?
C15 H15 0.9500 . ?
C2 C1 1.533(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C32 H32 0.9500 . ?
C16 H16 0.9500 . ?
C9 C10 1.512(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 C6 1.517(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C24 C23 1.424(12) . ?
C28 C25 1.515(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C25 C26 1.531(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C3 C4 1.521(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.501(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
N5 Zr1 N4 93.7(3) . . ?
N5 Zr1 O1 80.3(2) . . ?
N4 Zr1 O1 150.5(2) . . ?
N5 Zr1 C24 89.9(3) . . ?
N4 Zr1 C24 122.5(3) . . ?
O1 Zr1 C24 86.6(3) . . ?
N5 Zr1 N2 138.4(2) . . ?
N4 Zr1 N2 119.9(2) . . ?
O1 Zr1 N2 58.25(19) . . ?
C24 Zr1 N2 91.3(3) . . ?
N5 Zr1 N3 135.8(2) . . ?
N4 Zr1 N3 69.8(2) . . ?
O1 Zr1 N3 132.9(2) . . ?
C24 Zr1 N3 68.4(3) . . ?
N2 Zr1 N3 82.2(2) . . ?
N5 Zr1 N1 95.3(2) . . ?
N4 Zr1 N1 76.8(2) . . ?
O1 Zr1 N1 75.02(19) . . ?
C24 Zr1 N1 159.7(3) . . ?
N2 Zr1 N1 71.9(2) . . ?
N3 Zr1 N1 118.6(2) . . ?
N5 Zr1 C29 107.0(2) . . ?
N4 Zr1 C29 148.3(2) . . ?
O1 Zr1 C29 27.09(19) . . ?
C24 Zr1 C29 82.1(3) . . ?
N2 Zr1 C29 32.5(2) . . ?
N3 Zr1 C29 107.4(2) . . ?
N1 Zr1 C29 77.6(2) . . ?
C29 O1 Zr1 100.5(5) . . ?
C6 N3 C5 110.1(7) . . ?
C6 N3 C18 110.8(7) . . ?
C5 N3 C18 106.1(6) . . ?
C6 N3 Zr1 108.5(5) . . ?
C5 N3 Zr1 119.9(5) . . ?
C18 N3 Zr1 101.0(5) . . ?
C1 N1 C10 109.6(6) . . ?
C1 N1 C11 107.9(6) . . ?
C10 N1 C11 113.6(6) . . ?
C1 N1 Zr1 106.0(4) . . ?
C10 N1 Zr1 109.9(5) . . ?
C11 N1 Zr1 109.6(4) . . ?
C8 N4 C7 111.1(6) . . ?
C8 N4 Zr1 119.9(5) . . ?
C7 N4 Zr1 128.9(5) . . ?
N6 C29 O1 131.9(8) . . ?
N6 C29 N2 118.8(7) . . ?
O1 C29 N2 109.2(7) . . ?
N6 C29 Zr1 160.3(6) . . ?
O1 C29 Zr1 52.4(4) . . ?
N2 C29 Zr1 60.2(4) . . ?
C31 C30 C35 119.8(8) . . ?
C31 C30 N6 119.8(7) . . ?
C35 C30 N6 120.2(8) . . ?
C17 C12 C13 116.8(8) . . ?
C17 C12 C11 123.5(8) . . ?
C13 C12 C11 119.6(8) . . ?
C14 C13 C12 122.6(9) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C32 C31 C30 118.6(8) . . ?
C32 C31 C37 121.6(8) . . ?
C30 C31 C37 119.7(8) . . ?
C32 C33 C34 116.8(8) . . ?
C32 C33 C38 122.4(9) . . ?
C34 C33 C38 120.5(8) . . ?
C20 C19 C24 124.3(8) . . ?
C20 C19 C18 121.3(8) . . ?
C24 C19 C18 114.5(8) . . ?
C19 C20 C21 118.2(8) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C16 C17 C12 120.5(9) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C35 C34 C33 122.1(8) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 N5 Zr1 142.3(5) . . ?
C25 N5 H5 108.9 . . ?
Zr1 N5 H5 108.9 . . ?
C13 C14 C15 118.0(9) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
N4 C8 C9 112.9(7) . . ?
N4 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N4 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 N2 C29 109.5(6) . . ?
C2 N2 C3 108.4(6) . . ?
C29 N2 C3 112.9(6) . . ?
C2 N2 Zr1 112.6(5) . . ?
C29 N2 Zr1 87.4(4) . . ?
C3 N2 Zr1 124.0(5) . . ?
C21 C22 C23 120.4(9) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C34 C35 C30 118.7(8) . . ?
C34 C35 C36 119.7(8) . . ?
C30 C35 C36 121.6(8) . . ?
C16 C15 C14 121.2(8) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N2 C2 C1 112.5(6) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C33 C32 C31 123.9(8) . . ?
C33 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
C15 C16 C17 120.7(9) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C10 C9 C8 113.3(7) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N4 C7 C6 107.6(7) . . ?
N4 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
N4 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C19 C18 N3 110.3(7) . . ?
C19 C18 H18A 109.6 . . ?
N3 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
N3 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N1 C1 C2 112.8(6) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C19 C24 C23 115.2(8) . . ?
C19 C24 Zr1 117.6(6) . . ?
C23 C24 Zr1 126.9(6) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C10 C9 116.1(6) . . ?
N1 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
N1 C10 H10B 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N3 C6 C7 112.5(7) . . ?
N3 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N3 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N5 C25 C28 109.3(7) . . ?
N5 C25 C26 111.4(7) . . ?
C28 C25 C26 107.3(8) . . ?
N5 C25 C27 110.8(7) . . ?
C28 C25 C27 110.3(8) . . ?
C26 C25 C27 107.7(8) . . ?
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 . . ?
N1 C11 C12 117.2(6) . . ?
N1 C11 H11A 108.0 . . ?
C12 C11 H11A 108.0 . . ?
N1 C11 H11B 108.0 . . ?
C12 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
C29 N6 C30 120.3(7) . . ?
C22 C21 C20 120.3(8) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C22 C23 C24 121.6(8) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C3 C4 111.5(7) . . ?
N2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 113.7(8) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N3 C5 C4 116.3(7) . . ?
N3 C5 H5A 108.2 . . ?
C4 C5 H5A 108.2 . . ?
N3 C5 H5B 108.2 . . ?
C4 C5 H5B 108.2 . . ?
H5A C5 H5B 107.4 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
N5 Zr1 O1 C29 -169.8(5) . . . . ?
N4 Zr1 O1 C29 109.9(6) . . . . ?
C24 Zr1 O1 C29 -79.2(5) . . . . ?
N2 Zr1 O1 C29 14.4(4) . . . . ?
N3 Zr1 O1 C29 -23.2(6) . . . . ?
N1 Zr1 O1 C29 92.0(5) . . . . ?
N5 Zr1 N3 C6 -92.5(6) . . . . ?
N4 Zr1 N3 C6 -18.7(5) . . . . ?
O1 Zr1 N3 C6 138.8(5) . . . . ?
C24 Zr1 N3 C6 -158.3(6) . . . . ?
N2 Zr1 N3 C6 107.2(5) . . . . ?
N1 Zr1 N3 C6 42.8(6) . . . . ?
C29 Zr1 N3 C6 127.9(5) . . . . ?
N5 Zr1 N3 C5 139.9(6) . . . . ?
N4 Zr1 N3 C5 -146.3(6) . . . . ?
O1 Zr1 N3 C5 11.1(7) . . . . ?
C24 Zr1 N3 C5 74.0(6) . . . . ?
N2 Zr1 N3 C5 -20.4(6) . . . . ?
N1 Zr1 N3 C5 -84.8(6) . . . . ?
C29 Zr1 N3 C5 0.3(6) . . . . ?
N5 Zr1 N3 C18 24.0(6) . . . . ?
N4 Zr1 N3 C18 97.7(5) . . . . ?
O1 Zr1 N3 C18 -104.8(5) . . . . ?
C24 Zr1 N3 C18 -41.9(5) . . . . ?
N2 Zr1 N3 C18 -136.4(5) . . . . ?
N1 Zr1 N3 C18 159.2(4) . . . . ?
C29 Zr1 N3 C18 -115.6(5) . . . . ?
N5 Zr1 N1 C1 -125.6(5) . . . . ?
N4 Zr1 N1 C1 141.9(5) . . . . ?
O1 Zr1 N1 C1 -47.1(5) . . . . ?
C24 Zr1 N1 C1 -21.3(9) . . . . ?
N2 Zr1 N1 C1 13.9(4) . . . . ?
N3 Zr1 N1 C1 84.0(5) . . . . ?
C29 Zr1 N1 C1 -19.3(5) . . . . ?
N5 Zr1 N1 C10 116.1(5) . . . . ?
N4 Zr1 N1 C10 23.5(5) . . . . ?
O1 Zr1 N1 C10 -165.4(5) . . . . ?
C24 Zr1 N1 C10 -139.7(7) . . . . ?
N2 Zr1 N1 C10 -104.5(5) . . . . ?
N3 Zr1 N1 C10 -34.4(5) . . . . ?
C29 Zr1 N1 C10 -137.7(5) . . . . ?
N5 Zr1 N1 C11 -9.4(5) . . . . ?
N4 Zr1 N1 C11 -102.0(5) . . . . ?
O1 Zr1 N1 C11 69.1(5) . . . . ?
C24 Zr1 N1 C11 94.9(8) . . . . ?
N2 Zr1 N1 C11 130.0(5) . . . . ?
N3 Zr1 N1 C11 -159.9(5) . . . . ?
C29 Zr1 N1 C11 96.9(5) . . . . ?
N5 Zr1 N4 C8 -49.3(6) . . . . ?
O1 Zr1 N4 C8 27.5(8) . . . . ?
C24 Zr1 N4 C8 -141.6(6) . . . . ?
N2 Zr1 N4 C8 105.0(6) . . . . ?
N3 Zr1 N4 C8 172.8(6) . . . . ?
N1 Zr1 N4 C8 45.3(6) . . . . ?
C29 Zr1 N4 C8 82.1(7) . . . . ?
N5 Zr1 N4 C7 135.2(7) . . . . ?
O1 Zr1 N4 C7 -148.0(6) . . . . ?
C24 Zr1 N4 C7 42.9(8) . . . . ?
N2 Zr1 N4 C7 -70.5(7) . . . . ?
N3 Zr1 N4 C7 -2.7(6) . . . . ?
N1 Zr1 N4 C7 -130.2(7) . . . . ?
C29 Zr1 N4 C7 -93.3(8) . . . . ?
Zr1 O1 C29 N6 154.9(8) . . . . ?
Zr1 O1 C29 N2 -21.1(6) . . . . ?
N5 Zr1 C29 N6 -99.9(17) . . . . ?
N4 Zr1 C29 N6 131.6(16) . . . . ?
O1 Zr1 C29 N6 -110.4(19) . . . . ?
C24 Zr1 C29 N6 -12.4(17) . . . . ?
N2 Zr1 C29 N6 92.7(18) . . . . ?
N3 Zr1 C29 N6 51.9(18) . . . . ?
N1 Zr1 C29 N6 168.3(18) . . . . ?
N5 Zr1 C29 O1 10.6(5) . . . . ?
N4 Zr1 C29 O1 -118.0(5) . . . . ?
C24 Zr1 C29 O1 98.0(5) . . . . ?
N2 Zr1 C29 O1 -156.9(7) . . . . ?
N3 Zr1 C29 O1 162.4(4) . . . . ?
N1 Zr1 C29 O1 -81.3(4) . . . . ?
N5 Zr1 C29 N2 167.4(4) . . . . ?
N4 Zr1 C29 N2 38.9(7) . . . . ?
O1 Zr1 C29 N2 156.9(7) . . . . ?
C24 Zr1 C29 N2 -105.1(4) . . . . ?
N3 Zr1 C29 N2 -40.8(4) . . . . ?
N1 Zr1 C29 N2 75.6(4) . . . . ?
C17 C12 C13 C14 0.7(12) . . . . ?
C11 C12 C13 C14 178.8(8) . . . . ?
C35 C30 C31 C32 -0.8(12) . . . . ?
N6 C30 C31 C32 -175.8(7) . . . . ?
C35 C30 C31 C37 176.0(7) . . . . ?
N6 C30 C31 C37 0.9(11) . . . . ?
C24 C19 C20 C21 0.9(13) . . . . ?
C18 C19 C20 C21 -177.9(8) . . . . ?
C13 C12 C17 C16 -1.5(11) . . . . ?
C11 C12 C17 C16 -179.5(7) . . . . ?
C32 C33 C34 C35 -2.0(12) . . . . ?
C38 C33 C34 C35 -175.3(8) . . . . ?
N4 Zr1 N5 C25 -51.8(9) . . . . ?
O1 Zr1 N5 C25 157.4(9) . . . . ?
C24 Zr1 N5 C25 70.9(9) . . . . ?
N2 Zr1 N5 C25 162.7(7) . . . . ?
N3 Zr1 N5 C25 12.8(10) . . . . ?
N1 Zr1 N5 C25 -128.8(9) . . . . ?
C29 Zr1 N5 C25 152.5(8) . . . . ?
C12 C13 C14 C15 0.2(13) . . . . ?
C7 N4 C8 C9 86.3(8) . . . . ?
Zr1 N4 C8 C9 -89.9(7) . . . . ?
N6 C29 N2 C2 89.5(8) . . . . ?
O1 C29 N2 C2 -93.8(7) . . . . ?
Zr1 C29 N2 C2 -113.1(6) . . . . ?
N6 C29 N2 C3 -31.4(10) . . . . ?
O1 C29 N2 C3 145.3(6) . . . . ?
Zr1 C29 N2 C3 126.0(6) . . . . ?
N6 C29 N2 Zr1 -157.4(7) . . . . ?
O1 C29 N2 Zr1 19.2(6) . . . . ?
N5 Zr1 N2 C2 91.8(6) . . . . ?
N4 Zr1 N2 C2 -47.6(6) . . . . ?
O1 Zr1 N2 C2 97.9(5) . . . . ?
C24 Zr1 N2 C2 -176.9(5) . . . . ?
N3 Zr1 N2 C2 -108.9(5) . . . . ?
N1 Zr1 N2 C2 14.7(5) . . . . ?
C29 Zr1 N2 C2 110.1(6) . . . . ?
N5 Zr1 N2 C29 -18.3(6) . . . . ?
N4 Zr1 N2 C29 -157.7(4) . . . . ?
O1 Zr1 N2 C29 -12.1(4) . . . . ?
C24 Zr1 N2 C29 73.0(4) . . . . ?
N3 Zr1 N2 C29 141.0(4) . . . . ?
N1 Zr1 N2 C29 -95.4(4) . . . . ?
N5 Zr1 N2 C3 -134.3(6) . . . . ?
N4 Zr1 N2 C3 86.3(6) . . . . ?
O1 Zr1 N2 C3 -128.2(7) . . . . ?
C24 Zr1 N2 C3 -43.0(6) . . . . ?
N3 Zr1 N2 C3 25.0(6) . . . . ?
N1 Zr1 N2 C3 148.5(6) . . . . ?
C29 Zr1 N2 C3 -116.1(8) . . . . ?
C33 C34 C35 C30 2.6(12) . . . . ?
C33 C34 C35 C36 -178.9(8) . . . . ?
C31 C30 C35 C34 -1.1(12) . . . . ?
N6 C30 C35 C34 173.9(7) . . . . ?
C31 C30 C35 C36 -179.6(7) . . . . ?
N6 C30 C35 C36 -4.5(12) . . . . ?
C13 C14 C15 C16 -0.5(13) . . . . ?
C29 N2 C2 C1 53.0(9) . . . . ?
C3 N2 C2 C1 176.6(7) . . . . ?
Zr1 N2 C2 C1 -42.5(8) . . . . ?
C34 C33 C32 C31 0.0(13) . . . . ?
C38 C33 C32 C31 173.2(8) . . . . ?
C30 C31 C32 C33 1.4(13) . . . . ?
C37 C31 C32 C33 -175.3(8) . . . . ?
C14 C15 C16 C17 -0.2(13) . . . . ?
C12 C17 C16 C15 1.3(12) . . . . ?
N4 C8 C9 C10 39.6(9) . . . . ?
C8 N4 C7 C6 -153.4(7) . . . . ?
Zr1 N4 C7 C6 22.4(10) . . . . ?
C20 C19 C18 N3 142.2(8) . . . . ?
C24 C19 C18 N3 -36.7(10) . . . . ?
C6 N3 C18 C19 169.5(7) . . . . ?
C5 N3 C18 C19 -71.0(8) . . . . ?
Zr1 N3 C18 C19 54.7(7) . . . . ?
C10 N1 C1 C2 77.9(8) . . . . ?
C11 N1 C1 C2 -157.9(7) . . . . ?
Zr1 N1 C1 C2 -40.7(7) . . . . ?
N2 C2 C1 N1 58.7(9) . . . . ?
C20 C19 C24 C23 1.4(13) . . . . ?
C18 C19 C24 C23 -179.8(8) . . . . ?
C20 C19 C24 Zr1 175.0(7) . . . . ?
C18 C19 C24 Zr1 -6.1(10) . . . . ?
N5 Zr1 C24 C19 -113.2(7) . . . . ?
N4 Zr1 C24 C19 -18.9(8) . . . . ?
O1 Zr1 C24 C19 166.5(7) . . . . ?
N2 Zr1 C24 C19 108.4(6) . . . . ?
N3 Zr1 C24 C19 27.3(6) . . . . ?
N1 Zr1 C24 C19 141.6(7) . . . . ?
C29 Zr1 C24 C19 139.6(7) . . . . ?
N5 Zr1 C24 C23 59.6(8) . . . . ?
N4 Zr1 C24 C23 153.9(7) . . . . ?
O1 Zr1 C24 C23 -20.7(7) . . . . ?
N2 Zr1 C24 C23 -78.8(8) . . . . ?
N3 Zr1 C24 C23 -159.9(8) . . . . ?
N1 Zr1 C24 C23 -45.6(12) . . . . ?
C29 Zr1 C24 C23 -47.6(7) . . . . ?
C1 N1 C10 C9 176.4(7) . . . . ?
C11 N1 C10 C9 55.6(9) . . . . ?
Zr1 N1 C10 C9 -67.5(7) . . . . ?
C8 C9 C10 N1 40.9(10) . . . . ?
C5 N3 C6 C7 169.3(7) . . . . ?
C18 N3 C6 C7 -73.6(9) . . . . ?
Zr1 N3 C6 C7 36.3(8) . . . . ?
N4 C7 C6 N3 -38.0(10) . . . . ?
Zr1 N5 C25 C28 -113.8(9) . . . . ?
Zr1 N5 C25 C26 127.8(8) . . . . ?
Zr1 N5 C25 C27 7.9(12) . . . . ?
C1 N1 C11 C12 -51.8(9) . . . . ?
C10 N1 C11 C12 69.9(9) . . . . ?
Zr1 N1 C11 C12 -166.8(6) . . . . ?
C17 C12 C11 N1 -73.8(10) . . . . ?
C13 C12 C11 N1 108.3(9) . . . . ?
O1 C29 N6 C30 -1.0(13) . . . . ?
N2 C29 N6 C30 174.7(7) . . . . ?
Zr1 C29 N6 C30 93.2(18) . . . . ?
C31 C30 N6 C29 -116.1(9) . . . . ?
C35 C30 N6 C29 68.9(10) . . . . ?
C23 C22 C21 C20 1.9(14) . . . . ?
C19 C20 C21 C22 -2.5(13) . . . . ?
C21 C22 C23 C24 0.4(14) . . . . ?
C19 C24 C23 C22 -2.0(13) . . . . ?
Zr1 C24 C23 C22 -174.9(7) . . . . ?
C2 N2 C3 C4 81.3(8) . . . . ?
C29 N2 C3 C4 -157.2(7) . . . . ?
Zr1 N2 C3 C4 -54.2(9) . . . . ?
N2 C3 C4 C5 79.2(10) . . . . ?
C6 N3 C5 C4 -79.0(9) . . . . ?
C18 N3 C5 C4 161.0(8) . . . . ?
Zr1 N3 C5 C4 47.8(10) . . . . ?
C3 C4 C5 N3 -78.3(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.12
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.119

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 166 89 ' '
2 0.500 0.000 1.000 166 90 ' '
3 0.398 0.167 0.558 8 2 ' '
4 0.898 0.167 0.942 8 2 ' '
5 0.338 0.225 0.564 7 2 ' '
6 0.838 0.225 0.936 7 2 ' '
7 0.346 0.283 0.063 9 3 ' '
8 0.846 0.283 0.437 9 3 ' '
9 0.408 0.343 0.058 6 1 ' '
10 0.908 0.343 0.442 6 1 ' '
11 0.500 0.500 0.500 166 89 ' '
12 1.000 0.500 1.000 166 89 ' '
13 0.102 0.667 0.558 7 2 ' '
14 0.602 0.667 0.942 7 1 ' '
15 0.162 0.725 0.564 8 2 ' '
16 0.662 0.725 0.936 8 3 ' '
17 0.154 0.783 0.063 9 3 ' '
18 0.654 0.783 0.437 9 3 ' '
19 0.092 0.843 0.058 5 1 ' '
20 0.592 0.843 0.442 5 1 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1010650'
#######################################################################
#
#                 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_lainsot

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H41 N5 O Zr'
_chemical_formula_sum            'C29 H41 N5 O Zr'
_chemical_formula_weight         566.89

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)
_chemical_absolute_configuration .

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

_cell_length_a                   9.2892(3)
_cell_length_b                   15.7009(5)
_cell_length_c                   10.0808(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.068(2)
_cell_angle_gamma                90.00
_cell_volume                     1342.45(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      30.37

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9170
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45483
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         32.61
_reflns_number_total             9462
_reflns_number_gt                8577
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0321P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.352(18)
_refine_ls_number_reflns         9462
_refine_ls_number_parameters     329
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_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 0.818410(13) 0.981832(8) 0.927495(13) 0.01436(3) Uani 1 1 d . . .
C24 C 1.09343(16) 0.99008(15) 1.03880(15) 0.0183(3) Uani 1 1 d . . .
N1 N 0.58726(16) 1.07514(10) 0.80793(17) 0.0236(3) Uani 1 1 d . . .
C17 C 0.85343(18) 1.06779(10) 0.74853(17) 0.0179(3) Uani 1 1 d . . .
C12 C 0.7194(2) 1.10902(11) 0.64737(19) 0.0230(3) Uani 1 1 d . . .
C26 C 0.8083(2) 0.82968(11) 0.66314(18) 0.0216(3) Uani 1 1 d . . .
C8 C 0.4372(2) 0.89728(14) 0.8639(3) 0.0327(5) Uani 1 1 d . . .
H8A H 0.4228 0.9148 0.9520 0.039 Uiso 1 1 calc R . .
H8B H 0.3769 0.8440 0.8276 0.039 Uiso 1 1 calc R . .
C23 C 1.18061(18) 1.06540(13) 1.06397(18) 0.0215(4) Uani 1 1 d . . .
H23 H 1.1285 1.1158 1.0161 0.026 Uiso 1 1 calc R . .
C10 C 0.4310(2) 1.05290(14) 0.8073(3) 0.0334(5) Uani 1 1 d . . .
H10A H 0.3526 1.0953 0.7474 0.040 Uiso 1 1 calc R . .
H10B H 0.4384 1.0576 0.9078 0.040 Uiso 1 1 calc R . .
C19 C 1.1770(2) 0.91872(12) 1.1155(2) 0.0220(3) Uani 1 1 d . . .
C21 C 1.4191(2) 0.99755(16) 1.2249(2) 0.0353(6) Uani 1 1 d . . .
H21 H 1.5285 0.9998 1.2861 0.042 Uiso 1 1 calc R . .
C16 C 0.9920(2) 1.08376(11) 0.72674(19) 0.0184(3) Uani 1 1 d . . .
H16 H 1.0873 1.0573 0.7902 0.022 Uiso 1 1 calc R . .
C14 C 0.8607(2) 1.17713(11) 0.52321(19) 0.0271(4) Uani 1 1 d . . .
H14 H 0.8636 1.2142 0.4498 0.033 Uiso 1 1 calc R . .
C7 C 0.6553(3) 0.81794(15) 1.0271(3) 0.0314(5) Uani 1 1 d . . .
H7A H 0.5863 0.7672 0.9966 0.038 Uiso 1 1 calc R . .
H7B H 0.6414 0.8444 1.1102 0.038 Uiso 1 1 calc R . .
N3 N 0.92982(18) 0.86666(9) 1.11229(15) 0.0228(3) Uani 1 1 d . . .
N5 N 0.75889(15) 0.86840(9) 0.77328(14) 0.0183(3) Uani 1 1 d . . .
C9 C 0.37103(19) 0.96505(13) 0.7504(2) 0.0336(5) Uani 1 1 d . . .
H9A H 0.2546 0.9646 0.7136 0.040 Uiso 1 1 calc R . .
H9B H 0.3992 0.9519 0.6679 0.040 Uiso 1 1 calc R . .
N4 N 0.60767(17) 0.87983(10) 0.90438(16) 0.0234(3) Uani 1 1 d . . .
C15 C 0.9961(2) 1.13628(11) 0.61689(18) 0.0233(3) Uani 1 1 d . . .
H15 H 1.0922 1.1441 0.6062 0.028 Uiso 1 1 calc R . .
C6 C 0.8241(2) 0.79106(12) 1.0739(2) 0.0287(4) Uani 1 1 d . . .
H6A H 0.8544 0.7528 1.1591 0.034 Uiso 1 1 calc R . .
H6B H 0.8360 0.7592 0.9942 0.034 Uiso 1 1 calc R . .
O1 O 0.53240(16) 0.78405(10) 0.70877(17) 0.0373(3) Uani 1 1 d . . .
C13 C 0.7215(2) 1.16316(12) 0.5383(2) 0.0273(4) Uani 1 1 d . . .
H13 H 0.6272 1.1903 0.4745 0.033 Uiso 1 1 calc R . .
C1 C 0.6450(2) 1.15377(11) 0.8972(2) 0.0286(4) Uani 1 1 d . . .
H1A H 0.5583 1.1959 0.8702 0.034 Uiso 1 1 calc R . .
H1B H 0.7315 1.1793 0.8772 0.034 Uiso 1 1 calc R . .
C11 C 0.5636(2) 1.09388(14) 0.6564(2) 0.0305(4) Uani 1 1 d . . .
H11A H 0.4962 1.1450 0.6214 0.037 Uiso 1 1 calc R . .
H11B H 0.5090 1.0454 0.5930 0.037 Uiso 1 1 calc R . .
C22 C 1.3403(2) 1.07037(14) 1.1558(2) 0.0274(4) Uani 1 1 d . . .
H22 H 1.3945 1.1232 1.1707 0.033 Uiso 1 1 calc R . .
C25 C 0.62818(19) 0.83763(11) 0.78051(18) 0.0222(3) Uani 1 1 d . . .
C20 C 1.3383(2) 0.92157(14) 1.2048(2) 0.0303(4) Uani 1 1 d . . .
H20 H 1.3920 0.8713 1.2514 0.036 Uiso 1 1 calc R . .
C4 C 1.0048(2) 0.9833(2) 1.31190(17) 0.0328(3) Uani 1 1 d . . .
H4A H 1.0473 0.9863 1.4192 0.039 Uiso 1 1 calc R . .
H4B H 1.0906 1.0000 1.2828 0.039 Uiso 1 1 calc R . .
N2 N 0.80347(17) 1.05793(9) 1.09156(16) 0.0229(3) Uani 1 1 d . . .
C18 C 1.0811(2) 0.84064(11) 1.1064(2) 0.0254(3) Uani 1 1 d . . .
H18A H 1.0600 0.8100 1.0145 0.030 Uiso 1 1 calc R . .
H18B H 1.1396 0.8020 1.1883 0.030 Uiso 1 1 calc R . .
C5 C 0.9589(3) 0.89176(13) 1.26539(19) 0.0322(4) Uani 1 1 d . . .
H5A H 1.0432 0.8545 1.3323 0.039 Uiso 1 1 calc R . .
H5B H 0.8619 0.8790 1.2799 0.039 Uiso 1 1 calc R . .
C27 C 0.8239(2) 0.73289(12) 0.6788(2) 0.0323(4) Uani 1 1 d . . .
H27A H 0.7205 0.7079 0.6592 0.048 Uiso 1 1 calc R . .
H27B H 0.8977 0.7184 0.7779 0.048 Uiso 1 1 calc R . .
H27C H 0.8636 0.7103 0.6095 0.048 Uiso 1 1 calc R . .
C3 C 0.8725(2) 1.04702(13) 1.2495(2) 0.0294(4) Uani 1 1 d . . .
H3A H 0.7873 1.0299 1.2791 0.035 Uiso 1 1 calc R . .
H3B H 0.9122 1.1031 1.2945 0.035 Uiso 1 1 calc R . .
C2 C 0.7034(2) 1.13303(14) 1.0569(2) 0.0297(5) Uani 1 1 d . . .
H2A H 0.7638 1.1820 1.1150 0.036 Uiso 1 1 calc R . .
H2B H 0.6124 1.1227 1.0820 0.036 Uiso 1 1 calc R . .
C29 C 0.9697(3) 0.86561(15) 0.6864(2) 0.0314(5) Uani 1 1 d . . .
H29A H 1.0470 0.8499 0.7835 0.047 Uiso 1 1 calc R . .
H29B H 0.9632 0.9278 0.6777 0.047 Uiso 1 1 calc R . .
H29C H 1.0025 0.8422 0.6129 0.047 Uiso 1 1 calc R . .
C28 C 0.6894(3) 0.85330(18) 0.5118(2) 0.0431(6) Uani 1 1 d . . .
H28A H 0.6792 0.9154 0.5036 0.065 Uiso 1 1 calc R . .
H28B H 0.5868 0.8281 0.4949 0.065 Uiso 1 1 calc R . .
H28C H 0.7254 0.8316 0.4394 0.065 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 N2 2.0903(14) . ?
Zr1 N5 2.2789(14) . ?
Zr1 C24 2.3376(14) . ?
Zr1 C17 2.3792(16) . ?
Zr1 N4 2.4657(14) . ?
Zr1 N1 2.4696(14) . ?
Zr1 N3 2.4978(15) . ?
C24 C23 1.397(3) . ?
C24 C19 1.402(3) . ?
N1 C11 1.482(2) . ?
N1 C10 1.490(2) . ?
N1 C1 1.492(2) . ?
C17 C12 1.405(2) . ?
C17 C16 1.414(2) . ?
C12 C13 1.396(3) . ?
C12 C11 1.506(2) . ?
C26 N5 1.493(2) . ?
C26 C28 1.520(3) . ?
C26 C29 1.528(3) . ?
C26 C27 1.529(3) . ?
C8 N4 1.490(2) . ?
C8 C9 1.498(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C23 C22 1.394(2) . ?
C23 H23 0.9500 . ?
C10 C9 1.510(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C19 C20 1.399(3) . ?
C19 C18 1.496(3) . ?
C21 C20 1.380(3) . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C16 C15 1.393(2) . ?
C16 H16 0.9500 . ?
C14 C13 1.380(3) . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C7 N4 1.491(3) . ?
C7 C6 1.502(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N3 C6 1.488(2) . ?
N3 C18 1.488(2) . ?
N3 C5 1.507(2) . ?
N5 C25 1.336(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N4 C25 1.493(2) . ?
C15 H15 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O1 C25 1.224(2) . ?
C13 H13 0.9500 . ?
C1 C2 1.510(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C22 H22 0.9500 . ?
C20 H20 0.9500 . ?
C4 C3 1.509(3) . ?
C4 C5 1.518(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N2 C2 1.453(3) . ?
N2 C3 1.464(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N2 Zr1 N5 155.58(5) . . ?
N2 Zr1 C24 90.04(6) . . ?
N5 Zr1 C24 106.52(6) . . ?
N2 Zr1 C17 110.45(6) . . ?
N5 Zr1 C17 89.78(5) . . ?
C24 Zr1 C17 82.64(6) . . ?
N2 Zr1 N4 98.03(5) . . ?
N5 Zr1 N4 57.69(5) . . ?
C24 Zr1 N4 138.72(6) . . ?
C17 Zr1 N4 130.21(5) . . ?
N2 Zr1 N1 73.86(6) . . ?
N5 Zr1 N1 102.12(5) . . ?
C24 Zr1 N1 139.81(7) . . ?
C17 Zr1 N1 69.75(5) . . ?
N4 Zr1 N1 80.82(5) . . ?
N2 Zr1 N3 87.98(5) . . ?
N5 Zr1 N3 81.63(5) . . ?
C24 Zr1 N3 69.07(6) . . ?
C17 Zr1 N3 146.41(5) . . ?
N4 Zr1 N3 70.84(5) . . ?
N1 Zr1 N3 143.79(5) . . ?
C23 C24 C19 115.26(14) . . ?
C23 C24 Zr1 124.98(14) . . ?
C19 C24 Zr1 118.13(14) . . ?
C11 N1 C10 107.90(15) . . ?
C11 N1 C1 108.85(15) . . ?
C10 N1 C1 107.83(14) . . ?
C11 N1 Zr1 110.79(10) . . ?
C10 N1 Zr1 120.96(12) . . ?
C1 N1 Zr1 99.76(10) . . ?
C12 C17 C16 113.51(15) . . ?
C12 C17 Zr1 117.20(11) . . ?
C16 C17 Zr1 129.28(12) . . ?
C13 C12 C17 124.03(16) . . ?
C13 C12 C11 117.77(15) . . ?
C17 C12 C11 118.20(16) . . ?
N5 C26 C28 109.21(15) . . ?
N5 C26 C29 108.39(14) . . ?
C28 C26 C29 109.27(17) . . ?
N5 C26 C27 111.91(14) . . ?
C28 C26 C27 110.24(17) . . ?
C29 C26 C27 107.77(16) . . ?
N4 C8 C9 113.50(15) . . ?
N4 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N4 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C22 C23 C24 123.30(18) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
N1 C10 C9 115.06(16) . . ?
N1 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
N1 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C20 C19 C24 122.42(18) . . ?
C20 C19 C18 121.35(17) . . ?
C24 C19 C18 116.04(15) . . ?
C20 C21 C22 119.75(16) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C15 C16 C17 123.35(16) . . ?
C15 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C13 C14 C15 118.88(16) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N4 C7 C6 111.24(15) . . ?
N4 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C6 N3 C18 107.73(14) . . ?
C6 N3 C5 107.37(13) . . ?
C18 N3 C5 109.59(15) . . ?
C6 N3 Zr1 110.79(11) . . ?
C18 N3 Zr1 106.25(10) . . ?
C5 N3 Zr1 114.91(11) . . ?
C25 N5 C26 117.07(14) . . ?
C25 N5 Zr1 102.62(10) . . ?
C26 N5 Zr1 139.73(10) . . ?
C8 C9 C10 112.69(17) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C8 N4 C7 105.63(15) . . ?
C8 N4 C25 109.66(14) . . ?
C7 N4 C25 107.99(15) . . ?
C8 N4 Zr1 128.34(12) . . ?
C7 N4 Zr1 112.91(11) . . ?
C25 N4 Zr1 90.00(9) . . ?
C14 C15 C16 120.32(16) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
N3 C6 C7 110.57(16) . . ?
N3 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C14 C13 C12 119.86(17) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N1 C1 C2 110.42(16) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C11 C12 110.57(14) . . ?
N1 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C21 C22 C23 119.30(19) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
O1 C25 N5 132.39(16) . . ?
O1 C25 N4 119.30(15) . . ?
N5 C25 N4 108.30(14) . . ?
C21 C20 C19 119.88(18) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C3 C4 C5 114.84(17) . . ?
C3 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
C2 N2 C3 108.07(14) . . ?
C2 N2 Zr1 121.04(12) . . ?
C3 N2 Zr1 130.76(12) . . ?
N3 C18 C19 108.72(14) . . ?
N3 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
N3 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
N3 C5 C4 118.30(15) . . ?
N3 C5 H5A 107.7 . . ?
C4 C5 H5A 107.7 . . ?
N3 C5 H5B 107.7 . . ?
C4 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
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 . . ?
N2 C3 C4 116.85(14) . . ?
N2 C3 H3A 108.1 . . ?
C4 C3 H3A 108.1 . . ?
N2 C3 H3B 108.1 . . ?
C4 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
N2 C2 C1 110.39(16) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
N2 Zr1 C24 C23 -60.18(13) . . . . ?
N5 Zr1 C24 C23 138.02(12) . . . . ?
C17 Zr1 C24 C23 50.45(13) . . . . ?
N4 Zr1 C24 C23 -162.46(11) . . . . ?
N1 Zr1 C24 C23 4.36(17) . . . . ?
N3 Zr1 C24 C23 -148.00(14) . . . . ?
N2 Zr1 C24 C19 104.49(14) . . . . ?
N5 Zr1 C24 C19 -57.31(14) . . . . ?
C17 Zr1 C24 C19 -144.89(14) . . . . ?
N4 Zr1 C24 C19 2.21(17) . . . . ?
N1 Zr1 C24 C19 169.03(12) . . . . ?
N3 Zr1 C24 C19 16.67(12) . . . . ?
N2 Zr1 N1 C11 149.19(13) . . . . ?
N5 Zr1 N1 C11 -55.67(12) . . . . ?
C24 Zr1 N1 C11 79.15(14) . . . . ?
C17 Zr1 N1 C11 29.55(12) . . . . ?
N4 Zr1 N1 C11 -109.62(12) . . . . ?
N3 Zr1 N1 C11 -148.03(11) . . . . ?
N2 Zr1 N1 C10 -83.14(15) . . . . ?
N5 Zr1 N1 C10 72.01(15) . . . . ?
C24 Zr1 N1 C10 -153.18(13) . . . . ?
C17 Zr1 N1 C10 157.23(15) . . . . ?
N4 Zr1 N1 C10 18.06(14) . . . . ?
N3 Zr1 N1 C10 -20.36(18) . . . . ?
N2 Zr1 N1 C1 34.60(10) . . . . ?
N5 Zr1 N1 C1 -170.25(10) . . . . ?
C24 Zr1 N1 C1 -35.44(13) . . . . ?
C17 Zr1 N1 C1 -85.03(10) . . . . ?
N4 Zr1 N1 C1 135.80(10) . . . . ?
N3 Zr1 N1 C1 97.38(12) . . . . ?
N2 Zr1 C17 C12 -77.95(14) . . . . ?
N5 Zr1 C17 C12 88.07(13) . . . . ?
C24 Zr1 C17 C12 -165.24(14) . . . . ?
N4 Zr1 C17 C12 42.75(15) . . . . ?
N1 Zr1 C17 C12 -14.94(12) . . . . ?
N3 Zr1 C17 C12 162.48(11) . . . . ?
N2 Zr1 C17 C16 102.64(16) . . . . ?
N5 Zr1 C17 C16 -91.33(16) . . . . ?
C24 Zr1 C17 C16 15.36(15) . . . . ?
N4 Zr1 C17 C16 -136.66(14) . . . . ?
N1 Zr1 C17 C16 165.65(17) . . . . ?
N3 Zr1 C17 C16 -16.9(2) . . . . ?
C16 C17 C12 C13 -2.1(3) . . . . ?
Zr1 C17 C12 C13 178.37(15) . . . . ?
C16 C17 C12 C11 177.64(16) . . . . ?
Zr1 C17 C12 C11 -1.9(2) . . . . ?
C19 C24 C23 C22 1.4(2) . . . . ?
Zr1 C24 C23 C22 166.44(13) . . . . ?
C11 N1 C10 C9 75.4(2) . . . . ?
C1 N1 C10 C9 -167.15(17) . . . . ?
Zr1 N1 C10 C9 -53.5(2) . . . . ?
C23 C24 C19 C20 -3.3(3) . . . . ?
Zr1 C24 C19 C20 -169.48(15) . . . . ?
C23 C24 C19 C18 171.75(14) . . . . ?
Zr1 C24 C19 C18 5.6(2) . . . . ?
C12 C17 C16 C15 0.9(2) . . . . ?
Zr1 C17 C16 C15 -179.71(13) . . . . ?
N2 Zr1 N3 C6 117.03(11) . . . . ?
N5 Zr1 N3 C6 -40.80(11) . . . . ?
C24 Zr1 N3 C6 -152.15(12) . . . . ?
C17 Zr1 N3 C6 -117.60(13) . . . . ?
N4 Zr1 N3 C6 17.81(11) . . . . ?
N1 Zr1 N3 C6 58.30(14) . . . . ?
N2 Zr1 N3 C18 -126.23(11) . . . . ?
N5 Zr1 N3 C18 75.93(11) . . . . ?
C24 Zr1 N3 C18 -35.41(11) . . . . ?
C17 Zr1 N3 C18 -0.86(16) . . . . ?
N4 Zr1 N3 C18 134.55(11) . . . . ?
N1 Zr1 N3 C18 175.04(10) . . . . ?
N2 Zr1 N3 C5 -4.86(13) . . . . ?
N5 Zr1 N3 C5 -162.70(13) . . . . ?
C24 Zr1 N3 C5 85.96(13) . . . . ?
C17 Zr1 N3 C5 120.51(13) . . . . ?
N4 Zr1 N3 C5 -104.09(13) . . . . ?
N1 Zr1 N3 C5 -63.59(15) . . . . ?
C28 C26 N5 C25 68.3(2) . . . . ?
C29 C26 N5 C25 -172.79(16) . . . . ?
C27 C26 N5 C25 -54.1(2) . . . . ?
C28 C26 N5 Zr1 -101.12(19) . . . . ?
C29 C26 N5 Zr1 17.8(2) . . . . ?
C27 C26 N5 Zr1 136.54(15) . . . . ?
N2 Zr1 N5 C25 14.60(19) . . . . ?
C24 Zr1 N5 C25 145.53(11) . . . . ?
C17 Zr1 N5 C25 -132.21(11) . . . . ?
N4 Zr1 N5 C25 7.81(10) . . . . ?
N1 Zr1 N5 C25 -62.99(11) . . . . ?
N3 Zr1 N5 C25 80.38(11) . . . . ?
N2 Zr1 N5 C26 -175.08(15) . . . . ?
C24 Zr1 N5 C26 -44.15(17) . . . . ?
C17 Zr1 N5 C26 38.11(16) . . . . ?
N4 Zr1 N5 C26 178.13(18) . . . . ?
N1 Zr1 N5 C26 107.33(16) . . . . ?
N3 Zr1 N5 C26 -109.30(16) . . . . ?
N4 C8 C9 C10 -70.9(2) . . . . ?
N1 C10 C9 C8 83.4(2) . . . . ?
C9 C8 N4 C7 174.55(17) . . . . ?
C9 C8 N4 C25 -69.3(2) . . . . ?
C9 C8 N4 Zr1 37.1(2) . . . . ?
C6 C7 N4 C8 177.00(17) . . . . ?
C6 C7 N4 C25 59.7(2) . . . . ?
C6 C7 N4 Zr1 -38.2(2) . . . . ?
N2 Zr1 N4 C8 60.61(16) . . . . ?
N5 Zr1 N4 C8 -122.22(16) . . . . ?
C24 Zr1 N4 C8 159.93(14) . . . . ?
C17 Zr1 N4 C8 -64.94(16) . . . . ?
N1 Zr1 N4 C8 -11.50(15) . . . . ?
N3 Zr1 N4 C8 145.64(16) . . . . ?
N2 Zr1 N4 C7 -74.40(13) . . . . ?
N5 Zr1 N4 C7 102.78(14) . . . . ?
C24 Zr1 N4 C7 24.92(16) . . . . ?
C17 Zr1 N4 C7 160.05(12) . . . . ?
N1 Zr1 N4 C7 -146.50(13) . . . . ?
N3 Zr1 N4 C7 10.63(12) . . . . ?
N2 Zr1 N4 C25 176.01(10) . . . . ?
N5 Zr1 N4 C25 -6.82(9) . . . . ?
C24 Zr1 N4 C25 -84.67(12) . . . . ?
C17 Zr1 N4 C25 50.46(12) . . . . ?
N1 Zr1 N4 C25 103.90(10) . . . . ?
N3 Zr1 N4 C25 -98.97(10) . . . . ?
C13 C14 C15 C16 -1.7(3) . . . . ?
C17 C16 C15 C14 1.0(3) . . . . ?
C18 N3 C6 C7 -160.32(16) . . . . ?
C5 N3 C6 C7 81.72(19) . . . . ?
Zr1 N3 C6 C7 -44.50(17) . . . . ?
N4 C7 C6 N3 55.8(2) . . . . ?
C15 C14 C13 C12 0.5(3) . . . . ?
C17 C12 C13 C14 1.5(3) . . . . ?
C11 C12 C13 C14 -178.22(18) . . . . ?
C11 N1 C1 C2 -167.90(14) . . . . ?
C10 N1 C1 C2 75.29(18) . . . . ?
Zr1 N1 C1 C2 -51.84(14) . . . . ?
C10 N1 C11 C12 -174.80(16) . . . . ?
C1 N1 C11 C12 68.44(18) . . . . ?
Zr1 N1 C11 C12 -40.30(18) . . . . ?
C13 C12 C11 N1 -151.13(17) . . . . ?
C17 C12 C11 N1 29.1(2) . . . . ?
C20 C21 C22 C23 -1.4(3) . . . . ?
C24 C23 C22 C21 0.9(3) . . . . ?
C26 N5 C25 O1 -3.4(3) . . . . ?
Zr1 N5 C25 O1 169.6(2) . . . . ?
C26 N5 C25 N4 175.48(14) . . . . ?
Zr1 N5 C25 N4 -11.53(15) . . . . ?
C8 N4 C25 O1 -39.3(2) . . . . ?
C7 N4 C25 O1 75.3(2) . . . . ?
Zr1 N4 C25 O1 -170.55(16) . . . . ?
C8 N4 C25 N5 141.58(15) . . . . ?
C7 N4 C25 N5 -103.78(16) . . . . ?
Zr1 N4 C25 N5 10.38(13) . . . . ?
C22 C21 C20 C19 -0.5(3) . . . . ?
C24 C19 C20 C21 3.0(3) . . . . ?
C18 C19 C20 C21 -171.83(18) . . . . ?
N5 Zr1 N2 C2 -97.62(18) . . . . ?
C24 Zr1 N2 C2 128.79(14) . . . . ?
C17 Zr1 N2 C2 46.63(14) . . . . ?
N4 Zr1 N2 C2 -91.83(14) . . . . ?
N1 Zr1 N2 C2 -13.87(13) . . . . ?
N3 Zr1 N2 C2 -162.16(14) . . . . ?
N5 Zr1 N2 C3 77.6(2) . . . . ?
C24 Zr1 N2 C3 -55.96(15) . . . . ?
C17 Zr1 N2 C3 -138.12(15) . . . . ?
N4 Zr1 N2 C3 83.42(15) . . . . ?
N1 Zr1 N2 C3 161.39(16) . . . . ?
N3 Zr1 N2 C3 13.10(15) . . . . ?
C6 N3 C18 C19 168.96(14) . . . . ?
C5 N3 C18 C19 -74.52(18) . . . . ?
Zr1 N3 C18 C19 50.19(15) . . . . ?
C20 C19 C18 N3 135.78(18) . . . . ?
C24 C19 C18 N3 -39.4(2) . . . . ?
C6 N3 C5 C4 -155.88(18) . . . . ?
C18 N3 C5 C4 87.4(2) . . . . ?
Zr1 N3 C5 C4 -32.1(2) . . . . ?
C3 C4 C5 N3 73.4(2) . . . . ?
C2 N2 C3 C4 -168.31(18) . . . . ?
Zr1 N2 C3 C4 16.0(3) . . . . ?
C5 C4 C3 N2 -63.8(2) . . . . ?
C3 N2 C2 C1 173.00(15) . . . . ?
Zr1 N2 C2 C1 -10.8(2) . . . . ?
N1 C1 C2 N2 46.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        32.61
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.056

_database_code_depnum_ccdc_archive 'CCDC 1010651'
