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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  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_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H59 Cl Co F6 N6 O3.50 P0 Si0 Zr'
_chemical_formula_weight         715.31

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   21.592(4)
_cell_length_b                   13.944(3)
_cell_length_c                   18.920(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.21(3)
_cell_angle_gamma                90.00
_cell_volume                     5623(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25438
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.42
_reflns_number_total             6357
_reflns_number_gt                4735
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.4200P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6357
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.1406
_refine_ls_wR_factor_ref         0.4743
_refine_ls_wR_factor_gt          0.4438
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.267
_refine_ls_shift/su_mean         0.039

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
Co1 Co 0.19252(4) 0.51847(7) 0.11421(5) 0.0196(4) Uani 1 1 d . . .
N6 N 0.1492(3) 0.5755(5) 0.1886(3) 0.0248(12) Uani 1 1 d . . .
H6A H 0.1098 0.5528 0.1844 0.080 Uiso 1 1 calc . . .
H6B H 0.1696 0.5601 0.2325 0.080 Uiso 1 1 calc . . .
N5 N 0.2426(3) 0.4698(5) 0.0418(4) 0.0272(13) Uani 1 1 d . . .
H5A H 0.2424 0.4052 0.0415 0.080 Uiso 1 1 calc . . .
H5B H 0.2258 0.4905 -0.0021 0.080 Uiso 1 1 calc . . .
N4 N 0.1130(3) 0.4780(5) 0.0560(4) 0.0283(14) Uani 1 1 d . . .
H4A H 0.0808 0.5080 0.0715 0.080 Uiso 1 1 calc . . .
H4B H 0.1128 0.4948 0.0100 0.080 Uiso 1 1 calc . . .
N3 N 0.1858(3) 0.6460(5) 0.0683(3) 0.0243(12) Uani 1 1 d . . .
H3A H 0.2229 0.6766 0.0769 0.080 Uiso 1 1 calc . . .
H3B H 0.1744 0.6400 0.0206 0.080 Uiso 1 1 calc . . .
N2 N 0.2746(3) 0.5523(5) 0.1713(3) 0.0266(13) Uani 1 1 d . . .
H2A H 0.2813 0.6158 0.1687 0.080 Uiso 1 1 calc . . .
H2B H 0.2752 0.5365 0.2175 0.080 Uiso 1 1 calc . . .
N1 N 0.1911(3) 0.3904(4) 0.1600(3) 0.0242(12) Uani 1 1 d . . .
H1A H 0.2204 0.3523 0.1457 0.080 Uiso 1 1 calc . . .
H1B H 0.1997 0.3964 0.2079 0.080 Uiso 1 1 calc . . .
C18 C 0.1265(3) 0.3461(5) 0.1385(4) 0.0266(15) Uani 1 1 d . . .
H18 H 0.0978 0.3750 0.1676 0.080 Uiso 1 1 calc . . .
C17 C 0.3086(3) 0.5059(5) 0.0609(4) 0.0252(15) Uani 1 1 d . . .
H17 H 0.3091 0.5739 0.0479 0.080 Uiso 1 1 calc . . .
C16 C 0.1050(3) 0.3727(6) 0.0609(4) 0.0309(16) Uani 1 1 d . . .
H16 H 0.1320 0.3407 0.0311 0.080 Uiso 1 1 calc . . .
C15 C 0.4213(4) 0.4886(7) 0.0497(6) 0.042(2) Uani 1 1 d . . .
H15A H 0.4509 0.4515 0.0273 0.080 Uiso 1 1 calc . . .
H15B H 0.4248 0.5552 0.0360 0.080 Uiso 1 1 calc . . .
C14 C 0.0380(4) 0.3408(7) 0.0379(5) 0.039(2) Uani 1 1 d . . .
H14A H 0.0241 0.3575 -0.0119 0.080 Uiso 1 1 calc . . .
H14B H 0.0108 0.3723 0.0668 0.080 Uiso 1 1 calc . . .
C13 C 0.3253(3) 0.4976(5) 0.1413(4) 0.0231(14) Uani 1 1 d . . .
H13 H 0.3234 0.4300 0.1549 0.080 Uiso 1 1 calc . . .
C12 C 0.1266(4) 0.2374(6) 0.1492(5) 0.040(2) Uani 1 1 d . . .
H12A H 0.1394 0.2220 0.1994 0.080 Uiso 1 1 calc . . .
H12B H 0.1559 0.2075 0.1221 0.080 Uiso 1 1 calc . . .
C11 C 0.3900(3) 0.5350(6) 0.1681(5) 0.0295(16) Uani 1 1 d . . .
H11A H 0.4003 0.5256 0.2194 0.080 Uiso 1 1 calc . . .
H11B H 0.3920 0.6031 0.1582 0.080 Uiso 1 1 calc . . .
C10 C 0.1362(3) 0.7022(6) 0.1002(4) 0.0273(15) Uani 1 1 d . . .
H10 H 0.0949 0.6764 0.0803 0.080 Uiso 1 1 calc . . .
C9 C 0.4377(4) 0.4798(7) 0.1294(6) 0.040(2) Uani 1 1 d . . .
H9A H 0.4795 0.5052 0.1448 0.080 Uiso 1 1 calc . . .
H9B H 0.4379 0.4126 0.1427 0.080 Uiso 1 1 calc . . .
C8 C 0.1482(4) 0.6819(6) 0.1792(4) 0.0313(16) Uani 1 1 d . . .
H8 H 0.1898 0.7069 0.1988 0.080 Uiso 1 1 calc . . .
C7 C 0.3558(4) 0.4535(6) 0.0236(5) 0.0352(17) Uani 1 1 d . . .
H7A H 0.3535 0.3852 0.0326 0.080 Uiso 1 1 calc . . .
H7B H 0.3456 0.4636 -0.0277 0.080 Uiso 1 1 calc . . .
C6 C 0.1000(4) 0.7317(6) 0.2176(5) 0.0361(18) Uani 1 1 d . . .
H6C H 0.1110 0.7229 0.2689 0.080 Uiso 1 1 calc . . .
H6D H 0.0587 0.7043 0.2022 0.080 Uiso 1 1 calc . . .
C5 C 0.1365(4) 0.8100(7) 0.0836(5) 0.0362(18) Uani 1 1 d . . .
H5C H 0.1781 0.8359 0.0992 0.080 Uiso 1 1 calc . . .
H5D H 0.1258 0.8200 0.0323 0.080 Uiso 1 1 calc . . .
C4 C 0.0901(5) 0.8608(7) 0.1213(6) 0.051(2) Uani 1 1 d . . .
H4C H 0.0938 0.9294 0.1144 0.080 Uiso 1 1 calc . . .
H4D H 0.0480 0.8418 0.1001 0.080 Uiso 1 1 calc . . .
C3 C 0.0353(5) 0.2303(8) 0.0478(7) 0.055(3) Uani 1 1 d . . .
H3C H -0.0078 0.2089 0.0348 0.080 Uiso 1 1 calc . . .
H3D H 0.0600 0.1995 0.0158 0.080 Uiso 1 1 calc . . .
C2 C 0.0994(6) 0.8398(6) 0.1990(7) 0.053(3) Uani 1 1 d . . .
H2C H 0.0662 0.8707 0.2197 0.080 Uiso 1 1 calc . . .
H2D H 0.1389 0.8678 0.2212 0.080 Uiso 1 1 calc . . .
C1 C 0.0594(5) 0.1997(7) 0.1231(7) 0.050(2) Uani 1 1 d . . .
H1C H 0.0594 0.1302 0.1256 0.080 Uiso 1 1 calc . . .
H1D H 0.0315 0.2236 0.1545 0.080 Uiso 1 1 calc . . .
Zr1 Zr 0.34001(7) 0.83992(10) 0.13622(8) 0.0713(6) Uani 1 1 d . . .
Cl1 Cl 0.28621(13) 1.2360(2) 0.10303(19) 0.0607(8) Uani 1 1 d . . .
F6 F 0.2801(2) 0.9129(4) 0.0868(3) 0.0411(12) Uani 1 1 d . . .
F5 F 0.3634(3) 0.9377(4) 0.1900(3) 0.0472(13) Uani 1 1 d . . .
F4 F 0.3114(3) 0.7411(4) 0.0829(4) 0.0539(15) Uani 1 1 d . . .
F3 F 0.3861(3) 0.8731(5) 0.0745(3) 0.0503(14) Uani 1 1 d . . .
F2 F 0.3980(3) 0.7742(4) 0.1829(4) 0.0544(15) Uani 1 1 d . . .
F1 F 0.2870(3) 0.8074(6) 0.1926(3) 0.0630(19) Uani 1 1 d . . .
O3W O 0.5000 0.8831(7) 0.2500 0.047(2) Uani 1 2 d S . .
O2W O 0.2399(4) 1.0496(6) 0.1802(4) 0.0535(18) Uani 1 1 d . . .
O1W O 0.0158(3) 0.5293(5) 0.1509(4) 0.0503(18) Uani 1 1 d . . .
O4W O 0.3918(4) 1.0867(6) 0.1010(4) 0.0555(19) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 1.968(6) . ?
Co1 N3 1.974(6) . ?
Co1 N2 1.980(6) . ?
Co1 N6 1.978(6) . ?
Co1 N1 1.987(6) . ?
Co1 N5 1.995(7) . ?
N6 C8 1.494(10) . ?
N6 H6A 0.9007 . ?
N6 H6B 0.8999 . ?
N5 C17 1.499(9) . ?
N5 H5A 0.8998 . ?
N5 H5B 0.9004 . ?
N4 C16 1.484(11) . ?
N4 H4A 0.8998 . ?
N4 H4B 0.8997 . ?
N3 C10 1.526(9) . ?
N3 H3A 0.9002 . ?
N3 H3B 0.8998 . ?
N2 C13 1.516(9) . ?
N2 H2A 0.9003 . ?
N2 H2B 0.8996 . ?
N1 C18 1.519(9) . ?
N1 H1A 0.9001 . ?
N1 H1B 0.8997 . ?
C18 C16 1.514(11) . ?
C18 C12 1.530(11) . ?
C18 H18 0.9798 . ?
C17 C13 1.512(11) . ?
C17 C7 1.517(11) . ?
C17 H17 0.9805 . ?
C16 C14 1.510(11) . ?
C16 H16 0.9802 . ?
C15 C9 1.497(15) . ?
C15 C7 1.505(13) . ?
C15 H15A 0.9704 . ?
C15 H15B 0.9696 . ?
C14 C3 1.555(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9704 . ?
C13 C11 1.501(10) . ?
C13 H13 0.9797 . ?
C12 C1 1.549(13) . ?
C12 H12A 0.9704 . ?
C12 H12B 0.9696 . ?
C11 C9 1.558(12) . ?
C11 H11A 0.9703 . ?
C11 H11B 0.9700 . ?
C10 C8 1.503(11) . ?
C10 C5 1.536(12) . ?
C10 H10 0.9796 . ?
C9 H9A 0.9703 . ?
C9 H9B 0.9700 . ?
C8 C6 1.528(11) . ?
C8 H8 0.9802 . ?
C7 H7A 0.9696 . ?
C7 H7B 0.9700 . ?
C6 C2 1.548(13) . ?
C6 H6C 0.9695 . ?
C6 H6D 0.9704 . ?
C5 C4 1.499(14) . ?
C5 H5C 0.9705 . ?
C5 H5D 0.9697 . ?
C4 C2 1.482(17) . ?
C4 H4C 0.9706 . ?
C4 H4D 0.9699 . ?
C3 C1 1.497(18) . ?
C3 H3C 0.9705 . ?
C3 H3D 0.9694 . ?
C2 H2C 0.9703 . ?
C2 H2D 0.9698 . ?
C1 H1C 0.9703 . ?
C1 H1D 0.9703 . ?
Zr1 F2 1.683(6) . ?
Zr1 F3 1.714(6) . ?
Zr1 F5 1.727(6) . ?
Zr1 F1 1.744(6) . ?
Zr1 F4 1.761(6) . ?
Zr1 F6 1.787(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N3 90.9(3) . . ?
N4 Co1 N2 176.8(3) . . ?
N3 Co1 N2 91.3(3) . . ?
N4 Co1 N6 92.6(3) . . ?
N3 Co1 N6 86.6(2) . . ?
N2 Co1 N6 90.0(2) . . ?
N4 Co1 N1 85.0(3) . . ?
N3 Co1 N1 174.9(2) . . ?
N2 Co1 N1 92.9(3) . . ?
N6 Co1 N1 90.5(3) . . ?
N4 Co1 N5 92.2(3) . . ?
N3 Co1 N5 90.8(3) . . ?
N2 Co1 N5 85.4(3) . . ?
N6 Co1 N5 174.6(3) . . ?
N1 Co1 N5 92.3(3) . . ?
C8 N6 Co1 108.3(5) . . ?
C8 N6 H6A 110.0 . . ?
Co1 N6 H6A 110.1 . . ?
C8 N6 H6B 110.0 . . ?
Co1 N6 H6B 110.1 . . ?
H6A N6 H6B 108.3 . . ?
C17 N5 Co1 108.6(5) . . ?
C17 N5 H5A 109.9 . . ?
Co1 N5 H5A 110.0 . . ?
C17 N5 H5B 109.9 . . ?
Co1 N5 H5B 110.0 . . ?
H5A N5 H5B 108.3 . . ?
C16 N4 Co1 110.4(5) . . ?
C16 N4 H4A 109.6 . . ?
Co1 N4 H4A 109.5 . . ?
C16 N4 H4B 109.6 . . ?
Co1 N4 H4B 109.5 . . ?
H4A N4 H4B 108.2 . . ?
C10 N3 Co1 107.2(4) . . ?
C10 N3 H3A 110.3 . . ?
Co1 N3 H3A 110.3 . . ?
C10 N3 H3B 110.3 . . ?
Co1 N3 H3B 110.3 . . ?
H3A N3 H3B 108.5 . . ?
C13 N2 Co1 108.3(4) . . ?
C13 N2 H2A 110.0 . . ?
Co1 N2 H2A 110.0 . . ?
C13 N2 H2B 110.0 . . ?
Co1 N2 H2B 110.1 . . ?
H2A N2 H2B 108.4 . . ?
C18 N1 Co1 109.0(4) . . ?
C18 N1 H1A 109.9 . . ?
Co1 N1 H1A 109.8 . . ?
C18 N1 H1B 109.9 . . ?
Co1 N1 H1B 109.9 . . ?
H1A N1 H1B 108.3 . . ?
C16 C18 N1 106.6(6) . . ?
C16 C18 C12 111.4(7) . . ?
N1 C18 C12 112.7(6) . . ?
C16 C18 H18 108.7 . . ?
N1 C18 H18 108.7 . . ?
C12 C18 H18 108.7 . . ?
N5 C17 C13 106.4(6) . . ?
N5 C17 C7 114.2(6) . . ?
C13 C17 C7 111.2(6) . . ?
N5 C17 H17 108.3 . . ?
C13 C17 H17 108.3 . . ?
C7 C17 H17 108.3 . . ?
N4 C16 C18 106.4(6) . . ?
N4 C16 C14 112.9(7) . . ?
C18 C16 C14 109.8(7) . . ?
N4 C16 H16 109.2 . . ?
C18 C16 H16 109.2 . . ?
C14 C16 H16 109.2 . . ?
C9 C15 C7 111.2(7) . . ?
C9 C15 H15A 109.4 . . ?
C7 C15 H15A 109.3 . . ?
C9 C15 H15B 109.5 . . ?
C7 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C14 C3 108.1(8) . . ?
C16 C14 H14A 110.1 . . ?
C3 C14 H14A 110.1 . . ?
C16 C14 H14B 110.1 . . ?
C3 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C11 C13 C17 111.9(6) . . ?
C11 C13 N2 112.8(6) . . ?
C17 C13 N2 105.5(6) . . ?
C11 C13 H13 108.8 . . ?
C17 C13 H13 108.8 . . ?
N2 C13 H13 108.8 . . ?
C18 C12 C1 108.2(7) . . ?
C18 C12 H12A 110.1 . . ?
C1 C12 H12A 110.0 . . ?
C18 C12 H12B 110.1 . . ?
C1 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C13 C11 C9 108.6(7) . . ?
C13 C11 H11A 110.0 . . ?
C9 C11 H11A 110.0 . . ?
C13 C11 H11B 110.0 . . ?
C9 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
C8 C10 N3 106.1(6) . . ?
C8 C10 C5 112.4(7) . . ?
N3 C10 C5 113.3(6) . . ?
C8 C10 H10 108.2 . . ?
N3 C10 H10 108.3 . . ?
C5 C10 H10 108.2 . . ?
C15 C9 C11 111.5(7) . . ?
C15 C9 H9A 109.3 . . ?
C11 C9 H9A 109.3 . . ?
C15 C9 H9B 109.4 . . ?
C11 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N6 C8 C10 107.6(6) . . ?
N6 C8 C6 113.1(7) . . ?
C10 C8 C6 111.5(7) . . ?
N6 C8 H8 108.2 . . ?
C10 C8 H8 108.1 . . ?
C6 C8 H8 108.2 . . ?
C15 C7 C17 110.9(7) . . ?
C15 C7 H7A 109.5 . . ?
C17 C7 H7A 109.4 . . ?
C15 C7 H7B 109.5 . . ?
C17 C7 H7B 109.4 . . ?
H7A C7 H7B 108.1 . . ?
C8 C6 C2 108.4(8) . . ?
C8 C6 H6C 110.0 . . ?
C2 C6 H6C 110.1 . . ?
C8 C6 H6D 110.0 . . ?
C2 C6 H6D 110.0 . . ?
H6C C6 H6D 108.4 . . ?
C4 C5 C10 110.0(7) . . ?
C4 C5 H5C 109.6 . . ?
C10 C5 H5C 109.7 . . ?
C4 C5 H5D 109.6 . . ?
C10 C5 H5D 109.8 . . ?
H5C C5 H5D 108.2 . . ?
C2 C4 C5 112.6(8) . . ?
C2 C4 H4C 109.1 . . ?
C5 C4 H4C 109.1 . . ?
C2 C4 H4D 109.1 . . ?
C5 C4 H4D 109.1 . . ?
H4C C4 H4D 107.8 . . ?
C1 C3 C14 112.5(8) . . ?
C1 C3 H3C 109.0 . . ?
C14 C3 H3C 109.1 . . ?
C1 C3 H3D 109.1 . . ?
C14 C3 H3D 109.1 . . ?
H3C C3 H3D 107.8 . . ?
C4 C2 C6 114.3(8) . . ?
C4 C2 H2C 108.7 . . ?
C6 C2 H2C 108.6 . . ?
C4 C2 H2D 108.7 . . ?
C6 C2 H2D 108.6 . . ?
H2C C2 H2D 107.6 . . ?
C3 C1 C12 111.9(8) . . ?
C3 C1 H1C 109.2 . . ?
C12 C1 H1C 109.3 . . ?
C3 C1 H1D 109.2 . . ?
C12 C1 H1D 109.3 . . ?
H1C C1 H1D 107.9 . . ?
F2 Zr1 F3 92.3(3) . . ?
F2 Zr1 F5 89.8(3) . . ?
F3 Zr1 F5 92.4(3) . . ?
F2 Zr1 F1 92.5(3) . . ?
F3 Zr1 F1 174.5(3) . . ?
F5 Zr1 F1 90.2(4) . . ?
F2 Zr1 F4 92.2(3) . . ?
F3 Zr1 F4 90.5(3) . . ?
F5 Zr1 F4 176.4(3) . . ?
F1 Zr1 F4 86.7(4) . . ?
F2 Zr1 F6 178.2(3) . . ?
F3 Zr1 F6 86.5(3) . . ?
F5 Zr1 F6 88.8(3) . . ?
F1 Zr1 F6 88.7(3) . . ?
F4 Zr1 F6 89.3(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6B O2W 0.90 2.35 3.181(10) 152.9 4_545
N6 H6B F5 0.90 2.43 3.040(8) 125.2 4_545
N5 H5B F6 0.90 2.08 2.908(8) 152.3 7_565
N4 H4A O1W 0.90 2.23 3.058(10) 152.0 .
N4 H4B O4W 0.90 2.38 3.090(11) 136.3 7_565
N4 H4B F3 0.90 2.44 3.228(9) 146.1 7_565
N3 H3A F4 0.90 2.10 2.991(9) 172.1 .
N3 H3B F3 0.90 2.05 2.904(9) 156.9 7_565
N3 H3B F6 0.90 2.51 3.242(8) 139.4 7_565
N3 H3B F4 0.90 2.62 3.275(9) 130.1 7_565
N2 H2A F4 0.90 2.54 3.283(9) 140.5 .
N2 H2B O2W 0.90 2.02 2.877(9) 158.4 4_545
N1 H1A Cl1 0.90 2.38 3.274(7) 171.9 1_545
N1 H1B F1 0.90 2.23 2.987(10) 140.8 4_545
N1 H1B F5 0.90 2.60 3.309(9) 136.0 4_545

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         4.324
_refine_diff_density_min         -5.368
_refine_diff_density_rms         0.327
_database_code_depnum_ccdc_archive 'CCDC 997841'
