# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2003

data_global

_journal_coden_Cambridge         440

loop_
_publ_author_name
'J. P. Majoral'
'Victorio Cadierno'
'Bruno Donnadieu'
'Alain Igau'
'Maria Zablocka'

_publ_contact_author_name        'Dr J. P. Majoral'
_publ_contact_author_address     
;
Laboratoire de Chimie de Coordination
UPR-CNRS 8241
205, route de Narbonne
31077 Toulouse cedex, France
;
_publ_contact_author_email       ' majoral@lcc-toulouse.fr '
_publ_requested_journal          'New Journal of Chemistry'

#===========================================================================
#==========================================================================
#=====
# 2. TITLE AND AUTHOR LIST
_publ_section_title              
;
Metallo-phosphazine complexes: synthesis and
X-ray determination
;

#===========================================================================
#==========================================================================
#=======
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C.,
Polidori, G. and Camalli, M. (1994)., SIR92 program for automatic
solution of crystal structures by direct methods. J. Appl. Cryst. 27, 435.

DIFABS - N. Walker and  D. Stuart, Acta Crystallogr.,
Sect A 1983, 39, 158-166.

Farrugia, L. J., ORTEP3 for Windows, J. Appl. Crystallogr. 1997, 30, 565.

Sheldrick, G. M. (1997). SHELXL97. Program for the refinement
of Crystal Structures. University of Gottingen, Germany.

Stoe, IPDS Manual. Version 2.75. Stoe & Cie, Darmstadt,1996,
Germany.

Stoe, X-RED, Data Reduction for STADI4 and IPDS,
Revision 1.08. Stoe & Cie, Darmstadt, 1996, Germany.

;
#**************************************************************************

data_(3a)
_database_code_CSD               203942

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H31 N2 O2 P Zr'
_chemical_formula_weight         621.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   ' P 21/n'

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

_cell_length_a                   19.125(2)
_cell_length_b                   7.8428(9)
_cell_length_c                   19.805(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.921(12)
_cell_angle_gamma                90.00
_cell_volume                     2826.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    5000
_cell_measurement_2theta_min     4.3
_cell_measurement_2theta_max     48.2

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            'orange yellow'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  0.889

_exptl_special_details           
;
The data were collected on a Stoe Imaging Plate Diffraction
System (IPDS). The crystal-to-detector distance was 80 mm. 133 frames
(5 min per frame) were obtained with 0 < \f < 199.5\% and with the crystals
rotated through 1.5\% in \f. Coverage of the unique set was over 98.1%
complete to at least 24.19\%. Crystal decay was monitored by measuring 200
reflexions per frame.
;

_diffrn_ambient_temperature      160(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       'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_standards_number         200
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  'every frame'
_diffrn_standards_decay_%        <0.1
_diffrn_reflns_number            18630
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         24.19
_reflns_number_total             4443
_reflns_number_gt                3833
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_computing_corr_abs              DIFABS

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w==1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.6538P] where P==(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4443
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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 0.136681(10) 0.16906(2) -0.153570(9) 0.01585(7) Uani 1 1 d . . .
P1 P 0.19867(3) 0.21367(6) 0.01279(3) 0.01881(12) Uani 1 1 d . . .
O1 O 0.39308(9) -0.2982(2) -0.07139(8) 0.0381(4) Uani 1 1 d . . .
O2 O 0.42382(8) -0.13035(18) 0.02479(7) 0.0274(3) Uani 1 1 d . . .
N1 N 0.22280(9) 0.0910(2) -0.04364(8) 0.0193(4) Uani 1 1 d . . .
N2 N 0.28678(9) 0.0022(2) -0.01679(8) 0.0204(4) Uani 1 1 d . . .
C1 C 0.03165(11) 0.3504(2) -0.18154(11) 0.0221(4) Uani 1 1 d . . .
C2 C -0.01758(12) 0.3815(3) -0.24864(12) 0.0277(5) Uani 1 1 d . . .
H2 H -0.0111 0.3224 -0.2882 0.033 Uiso 1 1 calc R . .
C3 C -0.07593(12) 0.4956(3) -0.26017(13) 0.0342(5) Uani 1 1 d . . .
H3 H -0.1083 0.5124 -0.3068 0.041 Uiso 1 1 calc R . .
C4 C -0.08697(12) 0.5844(3) -0.20419(14) 0.0351(6) Uani 1 1 d . . .
H4 H -0.1268 0.6621 -0.2119 0.042 Uiso 1 1 calc R . .
C5 C -0.03927(12) 0.5585(3) -0.13668(13) 0.0304(5) Uani 1 1 d . . .
H5 H -0.0460 0.6198 -0.0978 0.037 Uiso 1 1 calc R . .
C6 C 0.01887(11) 0.4429(2) -0.12519(11) 0.0225(4) Uani 1 1 d . . .
C7 C 0.07057(12) 0.4086(3) -0.05487(11) 0.0241(5) Uani 1 1 d . . .
C8 C 0.12237(11) 0.2924(2) -0.05158(10) 0.0195(4) Uani 1 1 d . . .
C9 C 0.30750(11) -0.0932(3) -0.05986(11) 0.0229(4) Uani 1 1 d . . .
C10 C 0.37764(12) -0.1870(3) -0.03661(10) 0.0248(5) Uani 1 1 d . . .
C11 C 0.26084(13) 0.2937(3) -0.14951(14) 0.0379(6) Uani 1 1 d . . .
H11 H 0.3034 0.2634 -0.1118 0.046 Uiso 1 1 calc R . .
C12 C 0.23329(16) 0.2074(3) -0.21305(16) 0.0477(8) Uani 1 1 d . . .
H12 H 0.2533 0.1066 -0.2264 0.057 Uiso 1 1 calc R . .
C13 C 0.17019(15) 0.2954(3) -0.25473(12) 0.0396(6) Uani 1 1 d . . .
H13 H 0.1401 0.2650 -0.3010 0.048 Uiso 1 1 calc R . .
C14 C 0.16064(12) 0.4346(3) -0.21511(12) 0.0283(5) Uani 1 1 d . . .
H14 H 0.1229 0.5177 -0.2298 0.034 Uiso 1 1 calc R . .
C15 C 0.21573(12) 0.4314(3) -0.15043(12) 0.0295(5) Uani 1 1 d . . .
H15 H 0.2215 0.5110 -0.1129 0.035 Uiso 1 1 calc R . .
C21 C 0.12083(13) -0.1493(2) -0.13698(13) 0.0320(5) Uani 1 1 d . . .
H21 H 0.1519 -0.2053 -0.0962 0.038 Uiso 1 1 calc R . .
C22 C 0.13511(13) -0.1275(3) -0.20162(12) 0.0319(5) Uani 1 1 d . . .
H22 H 0.1780 -0.1637 -0.2122 0.038 Uiso 1 1 calc R . .
C23 C 0.07440(12) -0.0418(3) -0.24820(12) 0.0322(5) Uani 1 1 d . . .
H23 H 0.0691 -0.0106 -0.2959 0.039 Uiso 1 1 calc R . .
C24 C 0.02355(12) -0.0108(3) -0.21221(12) 0.0295(5) Uani 1 1 d . . .
H24 H -0.0227 0.0435 -0.2312 0.035 Uiso 1 1 calc R . .
C25 C 0.05280(12) -0.0742(3) -0.14283(12) 0.0308(5) Uani 1 1 d . . .
H25 H 0.0303 -0.0673 -0.1063 0.037 Uiso 1 1 calc R . .
C26 C 0.49575(12) -0.2100(3) 0.04690(12) 0.0342(5) Uani 1 1 d . . .
H26A H 0.5210 -0.1920 0.0107 0.041 Uiso 1 1 calc R . .
H26B H 0.4911 -0.3341 0.0535 0.041 Uiso 1 1 calc R . .
C27 C 0.53822(13) -0.1275(3) 0.11575(12) 0.0384(6) Uani 1 1 d . . .
H27A H 0.5411 -0.0044 0.1087 0.058 Uiso 1 1 calc R . .
H27B H 0.5879 -0.1755 0.1321 0.058 Uiso 1 1 calc R . .
H27C H 0.5133 -0.1490 0.1514 0.058 Uiso 1 1 calc R . .
C101 C 0.26704(12) 0.3697(3) 0.05562(10) 0.0228(4) Uani 1 1 d . . .
C102 C 0.34148(12) 0.3330(3) 0.07325(12) 0.0324(5) Uani 1 1 d . . .
H102 H 0.3574 0.2258 0.0611 0.039 Uiso 1 1 calc R . .
C103 C 0.39240(14) 0.4539(3) 0.10871(13) 0.0393(6) Uani 1 1 d . . .
H103 H 0.4434 0.4295 0.1205 0.047 Uiso 1 1 calc R . .
C104 C 0.36994(14) 0.6083(3) 0.12693(12) 0.0371(6) Uani 1 1 d . . .
H104 H 0.4053 0.6893 0.1522 0.045 Uiso 1 1 calc R . .
C105 C 0.29645(15) 0.6462(3) 0.10878(13) 0.0398(6) Uani 1 1 d . . .
H105 H 0.2810 0.7541 0.1208 0.048 Uiso 1 1 calc R . .
C106 C 0.24472(13) 0.5273(3) 0.07299(12) 0.0337(5) Uani 1 1 d . . .
H106 H 0.1939 0.5539 0.0604 0.040 Uiso 1 1 calc R . .
C201 C 0.18252(11) 0.0909(3) 0.08353(11) 0.0243(5) Uani 1 1 d . . .
C202 C 0.12666(15) -0.0283(3) 0.06597(14) 0.0465(7) Uani 1 1 d . . .
H202 H 0.0975 -0.0418 0.0179 0.056 Uiso 1 1 calc R . .
C203 C 0.11300(17) -0.1282(4) 0.11829(18) 0.0584(8) Uani 1 1 d . . .
H203 H 0.0744 -0.2097 0.1060 0.070 Uiso 1 1 calc R . .
C204 C 0.15495(15) -0.1098(4) 0.18761(15) 0.0486(7) Uani 1 1 d . . .
H204 H 0.1454 -0.1787 0.2232 0.058 Uiso 1 1 calc R . .
C205 C 0.21045(15) 0.0069(3) 0.20573(13) 0.0422(6) Uani 1 1 d . . .
H205 H 0.2396 0.0188 0.2539 0.051 Uiso 1 1 calc R . .
C206 C 0.22451(13) 0.1083(3) 0.15400(11) 0.0315(5) Uani 1 1 d . . .
H206 H 0.2630 0.1899 0.1669 0.038 Uiso 1 1 calc R . .
H7 H 0.0637(13) 0.473(3) -0.0148(13) 0.037(6) Uiso 1 1 d . . .
H9 H 0.2795(12) -0.105(3) -0.1088(12) 0.026(6) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zr1 0.01675(11) 0.01411(11) 0.01695(11) -0.00066(7) 0.00557(7) -0.00027(7)
P1 0.0204(3) 0.0201(3) 0.0171(2) -0.00052(19) 0.0074(2) -0.0028(2)
O1 0.0426(10) 0.0394(9) 0.0297(8) -0.0040(7) 0.0071(7) 0.0170(8)
O2 0.0217(8) 0.0337(8) 0.0248(8) 0.0012(6) 0.0043(6) 0.0069(6)
N1 0.0183(9) 0.0209(8) 0.0183(8) 0.0005(7) 0.0052(7) 0.0023(7)
N2 0.0198(9) 0.0193(8) 0.0221(8) 0.0034(7) 0.0066(7) -0.0010(7)
C1 0.0177(10) 0.0166(9) 0.0325(11) 0.0032(8) 0.0085(9) -0.0019(8)
C2 0.0238(12) 0.0241(11) 0.0320(12) 0.0031(9) 0.0036(9) 0.0004(9)
C3 0.0237(12) 0.0289(12) 0.0444(13) 0.0102(10) 0.0019(10) 0.0015(10)
C4 0.0202(11) 0.0249(11) 0.0590(16) 0.0105(11) 0.0102(11) 0.0067(9)
C5 0.0260(12) 0.0223(11) 0.0488(14) -0.0002(9) 0.0200(11) -0.0004(9)
C6 0.0190(10) 0.0177(10) 0.0337(11) 0.0017(8) 0.0122(9) -0.0024(8)
C7 0.0261(12) 0.0227(10) 0.0287(11) -0.0045(9) 0.0158(9) -0.0038(9)
C8 0.0209(10) 0.0202(10) 0.0198(10) -0.0017(8) 0.0098(8) -0.0050(8)
C9 0.0234(11) 0.0252(11) 0.0192(11) 0.0012(8) 0.0051(9) 0.0020(9)
C10 0.0287(12) 0.0261(11) 0.0199(10) 0.0038(9) 0.0082(9) 0.0033(9)
C11 0.0210(12) 0.0503(15) 0.0461(15) 0.0215(12) 0.0155(11) 0.0010(11)
C12 0.0658(19) 0.0251(12) 0.080(2) 0.0086(13) 0.0639(17) 0.0082(12)
C13 0.0602(17) 0.0439(14) 0.0194(11) -0.0004(10) 0.0193(11) -0.0205(13)
C14 0.0263(12) 0.0231(11) 0.0373(12) 0.0123(9) 0.0126(10) -0.0019(9)
C15 0.0310(12) 0.0291(12) 0.0325(12) -0.0017(9) 0.0157(10) -0.0133(10)
C21 0.0337(13) 0.0130(10) 0.0421(13) -0.0013(9) 0.0013(10) -0.0057(9)
C22 0.0304(13) 0.0190(10) 0.0427(13) -0.0126(9) 0.0058(10) 0.0007(9)
C23 0.0351(13) 0.0261(11) 0.0281(11) -0.0116(9) -0.0009(10) -0.0031(10)
C24 0.0216(11) 0.0192(10) 0.0407(13) -0.0054(9) -0.0009(10) -0.0048(9)
C25 0.0296(12) 0.0207(11) 0.0412(13) -0.0014(9) 0.0093(10) -0.0110(9)
C26 0.0251(12) 0.0455(13) 0.0320(12) 0.0074(10) 0.0088(10) 0.0116(10)
C27 0.0220(12) 0.0569(15) 0.0337(13) 0.0091(11) 0.0047(10) 0.0013(11)
C101 0.0303(12) 0.0236(10) 0.0155(10) 0.0007(8) 0.0084(9) -0.0063(9)
C102 0.0281(12) 0.0289(12) 0.0356(13) -0.0034(9) 0.0031(10) -0.0034(10)
C103 0.0296(13) 0.0360(13) 0.0437(14) -0.0008(11) -0.0015(11) -0.0071(11)
C104 0.0445(16) 0.0316(12) 0.0309(12) -0.0032(10) 0.0051(11) -0.0178(11)
C105 0.0480(16) 0.0278(12) 0.0444(14) -0.0098(10) 0.0157(12) -0.0086(11)
C106 0.0326(13) 0.0294(12) 0.0391(13) -0.0067(10) 0.0109(10) -0.0034(10)
C201 0.0263(12) 0.0235(10) 0.0276(11) 0.0028(8) 0.0150(9) 0.0031(9)
C202 0.0455(15) 0.0541(16) 0.0407(14) 0.0074(12) 0.0145(12) -0.0215(13)
C203 0.0521(18) 0.0561(18) 0.076(2) 0.0197(15) 0.0326(16) -0.0170(14)
C204 0.0502(17) 0.0527(16) 0.0575(18) 0.0335(14) 0.0382(15) 0.0186(14)
C205 0.0497(16) 0.0536(16) 0.0309(12) 0.0179(11) 0.0237(11) 0.0173(13)
C206 0.0369(13) 0.0343(12) 0.0265(12) 0.0048(9) 0.0143(10) 0.0034(10)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C8 2.3306(19) . ?
Zr1 N1 2.3708(16) . ?
Zr1 C1 2.383(2) . ?
Zr1 C13 2.489(2) . ?
Zr1 C12 2.496(2) . ?
Zr1 C23 2.508(2) . ?
Zr1 C22 2.509(2) . ?
Zr1 C14 2.5252(19) . ?
Zr1 C15 2.543(2) . ?
Zr1 C25 2.544(2) . ?
Zr1 C24 2.544(2) . ?
Zr1 C11 2.546(2) . ?
P1 N1 1.6446(16) . ?
P1 C8 1.730(2) . ?
P1 C101 1.801(2) . ?
P1 C201 1.803(2) . ?
O1 C10 1.203(3) . ?
O2 C10 1.340(3) . ?
O2 C26 1.450(3) . ?
N1 N2 1.366(2) . ?
N2 C9 1.285(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.414(3) . ?
C2 C3 1.393(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.464(3) . ?
C7 C8 1.333(3) . ?
C7 H7 0.98(2) . ?
C9 C10 1.474(3) . ?
C9 H9 0.96(2) . ?
C11 C15 1.379(3) . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.414(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C21 C22 1.399(4) . ?
C21 C25 1.400(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.411(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.502(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C101 C106 1.385(3) . ?
C101 C102 1.388(3) . ?
C102 C103 1.386(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.370(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.372(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.386(3) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C202 1.381(3) . ?
C201 C206 1.386(3) . ?
C202 C203 1.387(4) . ?
C202 H202 0.9500 . ?
C203 C204 1.368(4) . ?
C203 H203 0.9500 . ?
C204 C205 1.364(4) . ?
C204 H204 0.9500 . ?
C205 C206 1.387(3) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?

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
C8 Zr1 N1 62.93(6) . . ?
C8 Zr1 C1 68.79(7) . . ?
N1 Zr1 C1 131.70(6) . . ?
C8 Zr1 C13 131.33(7) . . ?
N1 Zr1 C13 124.32(8) . . ?
C1 Zr1 C13 89.01(8) . . ?
C8 Zr1 C12 131.33(8) . . ?
N1 Zr1 C12 93.36(8) . . ?
C1 Zr1 C12 120.78(8) . . ?
C13 Zr1 C12 32.96(9) . . ?
C8 Zr1 C23 139.98(7) . . ?
N1 Zr1 C23 123.49(6) . . ?
C1 Zr1 C23 92.71(7) . . ?
C13 Zr1 C23 80.89(8) . . ?
C12 Zr1 C23 88.69(9) . . ?
C8 Zr1 C22 136.27(7) . . ?
N1 Zr1 C22 91.88(7) . . ?
C1 Zr1 C22 123.65(7) . . ?
C13 Zr1 C22 92.27(8) . . ?
C12 Zr1 C22 81.77(8) . . ?
C23 Zr1 C22 32.67(7) . . ?
C8 Zr1 C14 99.38(7) . . ?
N1 Zr1 C14 118.57(6) . . ?
C1 Zr1 C14 70.17(7) . . ?
C13 Zr1 C14 32.16(8) . . ?
C12 Zr1 C14 53.29(8) . . ?
C23 Zr1 C14 107.35(8) . . ?
C22 Zr1 C14 124.34(8) . . ?
C8 Zr1 C15 82.55(7) . . ?
N1 Zr1 C15 86.95(6) . . ?
C1 Zr1 C15 88.56(7) . . ?
C13 Zr1 C15 53.08(7) . . ?
C12 Zr1 C15 52.65(8) . . ?
C23 Zr1 C15 133.94(8) . . ?
C22 Zr1 C15 134.18(8) . . ?
C14 Zr1 C15 31.74(7) . . ?
C8 Zr1 C25 89.64(7) . . ?
N1 Zr1 C25 90.42(6) . . ?
C1 Zr1 C25 87.65(7) . . ?
C13 Zr1 C25 133.71(8) . . ?
C12 Zr1 C25 135.02(8) . . ?
C23 Zr1 C25 53.22(8) . . ?
C22 Zr1 C25 53.29(8) . . ?
C14 Zr1 C25 150.68(7) . . ?
C15 Zr1 C25 172.12(7) . . ?
C8 Zr1 C24 108.40(7) . . ?
N1 Zr1 C24 121.93(6) . . ?
C1 Zr1 C24 71.78(7) . . ?
C13 Zr1 C24 104.28(8) . . ?
C12 Zr1 C24 120.02(9) . . ?
C23 Zr1 C24 31.99(8) . . ?
C22 Zr1 C24 53.40(7) . . ?
C14 Zr1 C24 119.48(7) . . ?
C15 Zr1 C24 151.11(7) . . ?
C25 Zr1 C24 32.07(7) . . ?
C8 Zr1 C11 99.81(8) . . ?
N1 Zr1 C11 72.09(7) . . ?
C1 Zr1 C11 119.30(7) . . ?
C13 Zr1 C11 53.42(8) . . ?
C12 Zr1 C11 31.81(9) . . ?
C23 Zr1 C11 120.03(8) . . ?
C22 Zr1 C11 105.66(8) . . ?
C14 Zr1 C11 52.60(7) . . ?
C15 Zr1 C11 31.45(8) . . ?
C25 Zr1 C11 153.05(8) . . ?
C24 Zr1 C11 151.77(8) . . ?
N1 P1 C8 93.30(9) . . ?
N1 P1 C101 113.75(9) . . ?
C8 P1 C101 115.46(9) . . ?
N1 P1 C201 111.51(9) . . ?
C8 P1 C201 117.13(10) . . ?
C101 P1 C201 105.66(9) . . ?
N1 P1 Zr1 47.17(6) . . ?
C8 P1 Zr1 46.38(6) . . ?
C101 P1 Zr1 123.47(6) . . ?
C201 P1 Zr1 130.71(7) . . ?
C10 O2 C26 115.50(16) . . ?
N2 N1 P1 116.04(12) . . ?
N2 N1 Zr1 140.83(12) . . ?
P1 N1 Zr1 102.25(7) . . ?
C9 N2 N1 117.44(16) . . ?
C2 C1 C6 115.66(18) . . ?
C2 C1 Zr1 126.85(16) . . ?
C6 C1 Zr1 117.43(14) . . ?
C3 C2 C1 122.7(2) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 121.74(19) . . ?
C5 C6 C7 123.00(19) . . ?
C1 C6 C7 115.26(17) . . ?
C8 C7 C6 116.51(18) . . ?
C8 C7 H7 126.3(14) . . ?
C6 C7 H7 117.2(14) . . ?
C7 C8 P1 136.56(16) . . ?
C7 C8 Zr1 121.69(15) . . ?
P1 C8 Zr1 101.13(9) . . ?
N2 C9 C10 121.33(18) . . ?
N2 C9 H9 122.5(13) . . ?
C10 C9 H9 116.2(13) . . ?
O1 C10 O2 123.40(19) . . ?
O1 C10 C9 122.88(19) . . ?
O2 C10 C9 113.63(17) . . ?
C15 C11 C12 108.0(2) . . ?
C15 C11 Zr1 74.14(12) . . ?
C12 C11 Zr1 72.11(14) . . ?
C15 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
Zr1 C11 H11 119.6 . . ?
C11 C12 C13 108.1(2) . . ?
C11 C12 Zr1 76.09(13) . . ?
C13 C12 Zr1 73.24(13) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
Zr1 C12 H12 116.8 . . ?
C14 C13 C12 106.9(2) . . ?
C14 C13 Zr1 75.35(12) . . ?
C12 C13 Zr1 73.80(12) . . ?
C14 C13 H13 126.6 . . ?
C12 C13 H13 126.6 . . ?
Zr1 C13 H13 116.5 . . ?
C15 C14 C13 108.3(2) . . ?
C15 C14 Zr1 74.83(12) . . ?
C13 C14 Zr1 72.49(12) . . ?
C15 C14 H14 125.9 . . ?
C13 C14 H14 125.9 . . ?
Zr1 C14 H14 118.7 . . ?
C11 C15 C14 108.7(2) . . ?
C11 C15 Zr1 74.41(13) . . ?
C14 C15 Zr1 73.43(12) . . ?
C11 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
Zr1 C15 H15 118.4 . . ?
C22 C21 C25 108.1(2) . . ?
C22 C21 Zr1 72.40(12) . . ?
C25 C21 Zr1 73.84(11) . . ?
C22 C21 H21 125.9 . . ?
C25 C21 H21 125.9 . . ?
Zr1 C21 H21 119.6 . . ?
C21 C22 C23 107.7(2) . . ?
C21 C22 Zr1 75.49(12) . . ?
C23 C22 Zr1 73.63(12) . . ?
C21 C22 H22 126.2 . . ?
C23 C22 H22 126.2 . . ?
Zr1 C22 H22 116.8 . . ?
C24 C23 C22 108.2(2) . . ?
C24 C23 Zr1 75.43(12) . . ?
C22 C23 Zr1 73.70(12) . . ?
C24 C23 H23 125.9 . . ?
C22 C23 H23 125.9 . . ?
Zr1 C23 H23 117.0 . . ?
C23 C24 C25 108.0(2) . . ?
C23 C24 Zr1 72.58(12) . . ?
C25 C24 Zr1 73.93(12) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 H24 126.0 . . ?
Zr1 C24 H24 119.3 . . ?
C21 C25 C24 108.0(2) . . ?
C21 C25 Zr1 74.24(12) . . ?
C24 C25 Zr1 74.00(12) . . ?
C21 C25 H25 126.0 . . ?
C24 C25 H25 126.0 . . ?
Zr1 C25 H25 117.8 . . ?
O2 C26 C27 106.64(18) . . ?
O2 C26 H26A 110.4 . . ?
C27 C26 H26A 110.4 . . ?
O2 C26 H26B 110.4 . . ?
C27 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C106 C101 C102 119.6(2) . . ?
C106 C101 P1 119.26(17) . . ?
C102 C101 P1 121.15(16) . . ?
C103 C102 C101 119.5(2) . . ?
C103 C102 H102 120.3 . . ?
C101 C102 H102 120.3 . . ?
C104 C103 C102 120.7(2) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C103 C104 C105 120.1(2) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
C104 C105 C106 120.0(2) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C101 C106 C105 120.1(2) . . ?
C101 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C202 C201 C206 118.9(2) . . ?
C202 C201 P1 118.03(17) . . ?
C206 C201 P1 123.04(17) . . ?
C201 C202 C203 120.2(3) . . ?
C201 C202 H202 119.9 . . ?
C203 C202 H202 119.9 . . ?
C204 C203 C202 120.2(3) . . ?
C204 C203 H203 119.9 . . ?
C202 C203 H203 119.9 . . ?
C205 C204 C203 120.2(2) . . ?
C205 C204 H204 119.9 . . ?
C203 C204 H204 119.9 . . ?
C204 C205 C206 120.2(2) . . ?
C204 C205 H205 119.9 . . ?
C206 C205 H205 119.9 . . ?
C201 C206 C205 120.2(2) . . ?
C201 C206 H206 119.9 . . ?
C205 C206 H206 119.9 . . ?

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
P1 N1 N2 C9 -179.19(14) . . . . ?
Zr1 N1 N2 C9 -12.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        24.19
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.051
#========END