#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:02:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179948 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/43/7024340.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7024340
loop_
_publ_author_name
'Heuclin, Hadrien'
'Grünstein, Dan'
'Le Goff, Xavier-Frederic'
'Le Floch, Pascal'
'Mézailles, Nicolas'
_publ_section_title
;
 Phosphorus stabilized carbene complexes: bisphosphonate dianion
 synthesis, reactivity and DFT studies of OCO zirconium(IV) complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              492
_journal_page_last               499
_journal_paper_doi               10.1039/b915468j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C36 H66 Cl4 N2 O12 P4 Zr2, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H70 Cl8 N2 O12 P4 Zr2'
_chemical_formula_weight         1336.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.393(1)
_cell_angle_beta                 91.348(1)
_cell_angle_gamma                104.745(1)
_cell_formula_units_Z            2
_cell_length_a                   13.038(1)
_cell_length_b                   13.797(1)
_cell_length_c                   17.773(1)
_cell_measurement_reflns_used    8045
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2996.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29970
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.8603
_exptl_absorpt_correction_T_min  0.8330
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         13554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+3.1145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                10551
_reflns_number_total             13554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915468j.txt
_cod_data_source_block           hh164
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7024340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zr1 Zr 0.562020(19) 0.193338(17) 0.498587(13) 0.02266(7) Uani 1 1 d .
Cl1 Cl 0.59040(6) 0.26261(6) 0.63865(4) 0.03817(17) Uani 1 1 d .
Cl2 Cl 0.48521(6) 0.33023(5) 0.47044(4) 0.03615(16) Uani 1 1 d .
P1 P 0.77327(5) 0.19877(5) 0.46843(4) 0.02368(14) Uani 1 1 d .
P2 P 0.31391(5) 0.01676(5) 0.50927(4) 0.02243(14) Uani 1 1 d .
O1 O 0.71253(14) 0.28261(13) 0.47506(10) 0.0264(4) Uani 1 1 d .
O2 O 0.42554(14) 0.08731(13) 0.50546(10) 0.0252(4) Uani 1 1 d .
O3 O 0.81612(15) 0.17538(14) 0.38603(10) 0.0284(4) Uani 1 1 d .
O4 O 0.88096(15) 0.24199(14) 0.52197(10) 0.0306(4) Uani 1 1 d .
O5 O 0.25874(15) 0.07603(14) 0.57571(10) 0.0299(4) Uani 1 1 d .
O6 O 0.24115(15) 0.01031(13) 0.43555(10) 0.0288(4) Uani 1 1 d .
N1 N 0.52692(18) 0.12256(17) 0.36149(12) 0.0278(5) Uani 1 1 d .
C1 C 0.6787(2) 0.10044(19) 0.48595(14) 0.0239(5) Uani 1 1 d .
C2 C 0.9082(2) 0.2444(2) 0.36189(17) 0.0374(7) Uani 1 1 d .
H2 H 0.9679 0.2669 0.4038 0.045 Uiso 1 1 calc R
C3 C 0.8796(4) 0.3375(3) 0.3484(3) 0.0886(17) Uani 1 1 d .
H3A H 0.8621 0.3773 0.3973 0.133 Uiso 1 1 calc R
H3B H 0.8180 0.3157 0.3100 0.133 Uiso 1 1 calc R
H3C H 0.9401 0.3806 0.3292 0.133 Uiso 1 1 calc R
C4 C 0.9400(3) 0.1811(3) 0.2912(2) 0.0652(11) Uani 1 1 d .
H4A H 0.8842 0.1635 0.2486 0.098 Uiso 1 1 calc R
H4B H 0.9500 0.1175 0.3021 0.098 Uiso 1 1 calc R
H4C H 1.0068 0.2206 0.2764 0.098 Uiso 1 1 calc R
C5 C 0.8816(3) 0.2699(2) 0.60661(16) 0.0401(7) Uani 1 1 d .
H5 H 0.8105 0.2370 0.6223 0.048 Uiso 1 1 calc R
C6 C 0.9650(3) 0.2279(3) 0.6370(2) 0.0657(12) Uani 1 1 d .
H6A H 1.0340 0.2580 0.6195 0.099 Uiso 1 1 calc R
H6B H 0.9459 0.1525 0.6174 0.099 Uiso 1 1 calc R
H6C H 0.9697 0.2456 0.6938 0.099 Uiso 1 1 calc R
C7 C 0.9052(4) 0.3848(3) 0.6337(2) 0.0703(12) Uani 1 1 d .
H7A H 0.8466 0.4078 0.6147 0.105 Uiso 1 1 calc R
H7B H 0.9714 0.4169 0.6136 0.105 Uiso 1 1 calc R
H7C H 0.9133 0.4051 0.6906 0.105 Uiso 1 1 calc R
C8 C 0.3089(2) 0.1295(2) 0.65477(15) 0.0328(6) Uani 1 1 d .
H8 H 0.3854 0.1287 0.6577 0.039 Uiso 1 1 calc R
C9 C 0.3018(3) 0.2389(3) 0.6683(2) 0.0563(10) Uani 1 1 d .
H9A H 0.2269 0.2394 0.6637 0.084 Uiso 1 1 calc R
H9B H 0.3398 0.2711 0.6296 0.084 Uiso 1 1 calc R
H9C H 0.3341 0.2778 0.7205 0.084 Uiso 1 1 calc R
C10 C 0.2509(3) 0.0716(3) 0.71004(18) 0.0584(10) Uani 1 1 d .
H10A H 0.2602 0.0015 0.6984 0.088 Uiso 1 1 calc R
H10B H 0.1750 0.0678 0.7043 0.088 Uiso 1 1 calc R
H10C H 0.2799 0.1077 0.7635 0.088 Uiso 1 1 calc R
C11 C 0.2125(2) 0.1026(2) 0.42262(17) 0.0365(7) Uani 1 1 d .
H11 H 0.2627 0.1664 0.4559 0.044 Uiso 1 1 calc R
C12 C 0.2254(3) 0.1010(3) 0.33822(19) 0.0530(9) Uani 1 1 d .
H12A H 0.1787 0.0370 0.3056 0.079 Uiso 1 1 calc R
H12B H 0.2996 0.1046 0.3278 0.079 Uiso 1 1 calc R
H12C H 0.2062 0.1605 0.3265 0.079 Uiso 1 1 calc R
C13 C 0.1009(3) 0.0974(3) 0.4448(2) 0.0555(9) Uani 1 1 d .
H13A H 0.0513 0.0362 0.4109 0.083 Uiso 1 1 calc R
H13B H 0.0818 0.1597 0.4390 0.083 Uiso 1 1 calc R
H13C H 0.0968 0.0928 0.4989 0.083 Uiso 1 1 calc R
C14 C 0.5685(2) 0.1775(2) 0.31083(16) 0.0342(6) Uani 1 1 d .
H14 H 0.6013 0.2493 0.3299 0.041 Uiso 1 1 calc R
C15 C 0.5656(3) 0.1341(3) 0.23216(17) 0.0434(8) Uani 1 1 d .
H15 H 0.5966 0.1753 0.1983 0.052 Uiso 1 1 calc R
C16 C 0.5171(3) 0.0301(3) 0.20368(17) 0.0435(8) Uani 1 1 d .
H16 H 0.5140 -0.0015 0.1499 0.052 Uiso 1 1 calc R
C17 C 0.4731(3) -0.0273(2) 0.25494(17) 0.0404(7) Uani 1 1 d .
H17 H 0.4386 -0.0989 0.2368 0.048 Uiso 1 1 calc R
C18 C 0.4799(2) 0.0208(2) 0.33240(16) 0.0330(6) Uani 1 1 d .
H18 H 0.4502 -0.0194 0.3672 0.040 Uiso 1 1 calc R
Zr2 Zr 0.441022(19) 0.305115(17) -0.003151(13) 0.02179(7) Uani 1 1 d .
Cl3 Cl 0.50910(6) 0.16708(5) 0.03178(4) 0.03390(15) Uani 1 1 d .
Cl4 Cl 0.46375(6) 0.24849(6) -0.14004(4) 0.03757(16) Uani 1 1 d .
P3 P 0.22025(5) 0.28217(5) -0.01465(4) 0.02402(14) Uani 1 1 d .
P4 P 0.68986(5) 0.49307(5) 0.01237(3) 0.02155(13) Uani 1 1 d .
O7 O 0.28512(14) 0.20743(13) 0.00003(10) 0.0262(4) Uani 1 1 d .
O8 O 0.57886(14) 0.42001(13) 0.01329(10) 0.0246(4) Uani 1 1 d .
O9 O 0.14575(14) 0.23525(13) -0.09220(10) 0.0279(4) Uani 1 1 d .
O10 O 0.13398(14) 0.29062(14) 0.04569(10) 0.0292(4) Uani 1 1 d .
O11 O 0.74330(14) 0.45026(13) -0.06198(10) 0.0264(4) Uani 1 1 d .
O12 O 0.76564(14) 0.48209(14) 0.07858(10) 0.0274(4) Uani 1 1 d .
N2 N 0.44558(18) 0.37009(16) 0.13425(12) 0.0261(5) Uani 1 1 d .
C19 C 0.3188(2) 0.38729(18) -0.01522(14) 0.0230(5) Uani 1 1 d .
C20 C 0.0447(2) 0.1536(2) -0.10016(16) 0.0326(6) Uani 1 1 d .
H20 H -0.0007 0.1758 -0.0585 0.039 Uiso 1 1 calc R
C21 C 0.0658(3) 0.0539(2) -0.0930(2) 0.0543(9) Uani 1 1 d .
H21A H 0.0981 0.0628 -0.0407 0.081 Uiso 1 1 calc R
H21B H 0.1144 0.0344 -0.1313 0.081 Uiso 1 1 calc R
H21C H -0.0015 -0.0006 -0.1023 0.081 Uiso 1 1 calc R
C22 C -0.0088(3) 0.1462(3) -0.17813(17) 0.0449(8) Uani 1 1 d .
H22A H 0.0365 0.1263 -0.2190 0.067 Uiso 1 1 calc R
H22B H -0.0201 0.2133 -0.1794 0.067 Uiso 1 1 calc R
H22C H -0.0776 0.0939 -0.1867 0.067 Uiso 1 1 calc R
C23 C 0.1624(2) 0.3263(2) 0.12929(15) 0.0322(6) Uani 1 1 d .
H23 H 0.2362 0.3734 0.1399 0.039 Uiso 1 1 calc R
C24 C 0.1571(3) 0.2326(2) 0.16106(18) 0.0419(7) Uani 1 1 d .
H24A H 0.2057 0.1946 0.1351 0.063 Uiso 1 1 calc R
H24B H 0.0843 0.1876 0.1517 0.063 Uiso 1 1 calc R
H24C H 0.1780 0.2550 0.2170 0.063 Uiso 1 1 calc R
C25 C 0.0835(3) 0.3853(2) 0.16172(18) 0.0454(8) Uani 1 1 d .
H25A H 0.0115 0.3383 0.1526 0.068 Uiso 1 1 calc R
H25B H 0.0862 0.4413 0.1359 0.068 Uiso 1 1 calc R
H25C H 0.1015 0.4144 0.2176 0.068 Uiso 1 1 calc R
C26 C 0.7686(2) 0.3494(2) -0.07808(16) 0.0345(6) Uani 1 1 d .
H26 H 0.7192 0.3017 -0.0522 0.041 Uiso 1 1 calc R
C27 C 0.7508(3) 0.3074(3) -0.16465(18) 0.0479(8) Uani 1 1 d .
H27A H 0.7995 0.3542 -0.1899 0.072 Uiso 1 1 calc R
H27B H 0.6771 0.3016 -0.1820 0.072 Uiso 1 1 calc R
H27C H 0.7642 0.2390 -0.1785 0.072 Uiso 1 1 calc R
C28 C 0.8822(3) 0.3657(3) -0.0469(2) 0.0515(9) Uani 1 1 d .
H28A H 0.8905 0.3973 0.0090 0.077 Uiso 1 1 calc R
H28B H 0.9306 0.4113 -0.0732 0.077 Uiso 1 1 calc R
H28C H 0.8993 0.2989 -0.0564 0.077 Uiso 1 1 calc R
C29 C 0.7442(2) 0.5035(2) 0.16043(14) 0.0316(6) Uani 1 1 d .
H29 H 0.6822 0.5341 0.1672 0.038 Uiso 1 1 calc R
C30 C 0.8420(3) 0.5797(3) 0.20567(17) 0.0465(8) Uani 1 1 d .
H30A H 0.8554 0.6441 0.1885 0.070 Uiso 1 1 calc R
H30B H 0.9033 0.5508 0.1969 0.070 Uiso 1 1 calc R
H30C H 0.8313 0.5940 0.2611 0.070 Uiso 1 1 calc R
C31 C 0.7178(3) 0.4016(3) 0.18337(19) 0.0483(8) Uani 1 1 d .
H31A H 0.7802 0.3740 0.1797 0.072 Uiso 1 1 calc R
H31B H 0.6584 0.3525 0.1484 0.072 Uiso 1 1 calc R
H31C H 0.6978 0.4124 0.2369 0.072 Uiso 1 1 calc R
C32 C 0.4618(2) 0.4728(2) 0.16148(15) 0.0302(6) Uani 1 1 d .
H32 H 0.4724 0.5149 0.1254 0.036 Uiso 1 1 calc R
C33 C 0.4638(3) 0.5199(2) 0.23899(16) 0.0399(7) Uani 1 1 d .
H33 H 0.4762 0.5928 0.2559 0.048 Uiso 1 1 calc R
C34 C 0.4473(3) 0.4590(3) 0.29187(17) 0.0472(8) Uani 1 1 d .
H34 H 0.4486 0.4893 0.3457 0.057 Uiso 1 1 calc R
C35 C 0.4291(3) 0.3536(3) 0.26484(17) 0.0442(8) Uani 1 1 d .
H35 H 0.4171 0.3102 0.3000 0.053 Uiso 1 1 calc R
C36 C 0.4283(2) 0.3114(2) 0.18630(16) 0.0340(6) Uani 1 1 d .
H36 H 0.4152 0.2386 0.1682 0.041 Uiso 1 1 calc R
Cl5 Cl 0.2302(2) 0.43051(18) 0.57116(13) 0.1857(12) Uani 1 1 d .
Cl6 Cl 0.20216(12) 0.38946(10) 0.40261(10) 0.1080(5) Uani 1 1 d .
C37 C 0.2778(3) 0.4661(3) 0.4901(2) 0.0538(9) Uani 1 1 d .
H37A H 0.3522 0.4612 0.4873 0.065 Uiso 1 1 calc R
H37B H 0.2787 0.5392 0.4949 0.065 Uiso 1 1 calc R
Cl7 Cl 0.81063(10) 0.14663(8) 0.06764(8) 0.0823(4) Uani 1 1 d .
Cl8 Cl 0.74283(10) 0.02819(10) -0.09109(7) 0.0785(3) Uani 1 1 d .
C38 C 0.7177(3) 0.0396(2) 0.0065(2) 0.0481(8) Uani 1 1 d .
H38A H 0.7213 -0.0243 0.0214 0.058 Uiso 1 1 calc R
H38B H 0.6449 0.0478 0.0132 0.058 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
O2 Zr1 O1 169.23(7) . .
O2 Zr1 C1 101.98(8) . .
O1 Zr1 C1 69.87(8) . .
O2 Zr1 N1 84.85(7) . .
O1 Zr1 N1 87.12(7) . .
C1 Zr1 N1 83.02(8) . .
O2 Zr1 Cl1 93.06(5) . .
O1 Zr1 Cl1 95.06(5) . .
C1 Zr1 Cl1 98.22(7) . .
N1 Zr1 Cl1 177.76(6) . .
O2 Zr1 Cl2 99.15(5) . .
O1 Zr1 Cl2 86.99(5) . .
C1 Zr1 Cl2 153.60(6) . .
N1 Zr1 Cl2 83.31(6) . .
Cl1 Zr1 Cl2 96.26(3) . .
O2 Zr1 P1 138.26(5) . .
O1 Zr1 P1 33.09(5) . .
C1 Zr1 P1 36.78(6) . .
N1 Zr1 P1 83.67(6) . .
Cl1 Zr1 P1 98.44(2) . .
Cl2 Zr1 P1 119.06(2) . .
O1 P1 O3 110.37(10) . .
O1 P1 O4 110.72(10) . .
O3 P1 O4 100.75(10) . .
O1 P1 C1 101.20(11) . .
O3 P1 C1 114.59(11) . .
O4 P1 C1 119.40(11) . .
O1 P1 Zr1 49.21(7) . .
O3 P1 Zr1 126.18(8) . .
O4 P1 Zr1 132.27(7) . .
C1 P1 Zr1 51.99(9) . .
O2 P2 O6 108.58(10) . .
O2 P2 O5 108.01(10) . .
O6 P2 O5 101.19(10) . .
O2 P2 C1 110.77(12) . 2_656
O6 P2 C1 110.84(11) . 2_656
O5 P2 C1 116.83(11) . 2_656
P1 O1 Zr1 97.69(8) . .
P2 O2 Zr1 172.64(11) . .
C2 O3 P1 123.98(17) . .
C5 O4 P1 121.12(18) . .
C8 O5 P2 124.91(17) . .
C11 O6 P2 121.27(17) . .
C14 N1 C18 117.1(2) . .
C14 N1 Zr1 121.38(18) . .
C18 N1 Zr1 120.63(17) . .
P2 C1 P1 129.33(16) 2_656 .
P2 C1 Zr1 139.44(14) 2_656 .
P1 C1 Zr1 91.22(11) . .
O3 C2 C4 105.9(3) . .
O3 C2 C3 110.3(3) . .
C4 C2 C3 113.3(3) . .
O3 C2 H2 109.1 . .
C4 C2 H2 109.1 . .
C3 C2 H2 109.1 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O4 C5 C7 108.6(3) . .
O4 C5 C6 106.1(3) . .
C7 C5 C6 112.8(3) . .
O4 C5 H5 109.8 . .
C7 C5 H5 109.8 . .
C6 C5 H5 109.8 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O5 C8 C9 106.4(2) . .
O5 C8 C10 107.6(2) . .
C9 C8 C10 114.0(3) . .
O5 C8 H8 109.6 . .
C9 C8 H8 109.6 . .
C10 C8 H8 109.6 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O6 C11 C13 108.4(2) . .
O6 C11 C12 106.3(2) . .
C13 C11 C12 113.8(3) . .
O6 C11 H11 109.4 . .
C13 C11 H11 109.4 . .
C12 C11 H11 109.4 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N1 C14 C15 123.0(3) . .
N1 C14 H14 118.5 . .
C15 C14 H14 118.5 . .
C16 C15 C14 119.0(3) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C15 C16 C17 118.8(3) . .
C15 C16 H16 120.6 . .
C17 C16 H16 120.6 . .
C18 C17 C16 119.0(3) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
N1 C18 C17 123.2(3) . .
N1 C18 H18 118.4 . .
C17 C18 H18 118.4 . .
O8 Zr2 O7 167.24(7) . .
O8 Zr2 C19 102.63(8) . .
O7 Zr2 C19 69.64(8) . .
O8 Zr2 N2 81.18(7) . .
O7 Zr2 N2 88.21(7) . .
C19 Zr2 N2 87.41(8) . .
O8 Zr2 Cl4 91.53(5) . .
O7 Zr2 Cl4 99.46(5) . .
C19 Zr2 Cl4 97.80(6) . .
N2 Zr2 Cl4 171.85(6) . .
O8 Zr2 Cl3 99.79(5) . .
O7 Zr2 Cl3 86.09(5) . .
C19 Zr2 Cl3 154.60(6) . .
N2 Zr2 Cl3 84.36(5) . .
Cl4 Zr2 Cl3 93.36(3) . .
O8 Zr2 P3 138.80(5) . .
O7 Zr2 P3 33.12(5) . .
C19 Zr2 P3 36.60(6) . .
N2 Zr2 P3 89.19(6) . .
Cl4 Zr2 P3 98.73(2) . .
Cl3 Zr2 P3 119.11(2) . .
O7 P3 O9 111.33(10) . .
O7 P3 O10 110.99(10) . .
O9 P3 O10 100.02(10) . .
O7 P3 C19 100.72(11) . .
O9 P3 C19 114.68(11) . .
O10 P3 C19 119.46(11) . .
O7 P3 Zr2 49.07(7) . .
O9 P3 Zr2 124.49(8) . .
O10 P3 Zr2 134.77(7) . .
C19 P3 Zr2 51.80(9) . .
O8 P4 O11 109.90(10) . .
O8 P4 O12 107.84(10) . .
O11 P4 O12 101.06(10) . .
O8 P4 C19 110.75(11) . 2_665
O11 P4 C19 110.54(11) . 2_665
O12 P4 C19 116.27(11) . 2_665
P3 O7 Zr2 97.81(8) . .
P4 O8 Zr2 168.88(11) . .
C20 O9 P3 123.50(16) . .
C23 O10 P3 122.32(17) . .
C26 O11 P4 123.35(16) . .
C29 O12 P4 122.76(17) . .
C32 N2 C36 117.4(2) . .
C32 N2 Zr2 117.36(16) . .
C36 N2 Zr2 125.15(18) . .
P4 C19 P3 128.22(16) 2_665 .
P4 C19 Zr2 139.54(14) 2_665 .
P3 C19 Zr2 91.59(11) . .
O9 C20 C21 110.6(2) . .
O9 C20 C22 105.3(2) . .
C21 C20 C22 113.2(3) . .
O9 C20 H20 109.2 . .
C21 C20 H20 109.2 . .
C22 C20 H20 109.2 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O10 C23 C25 106.1(2) . .
O10 C23 C24 108.1(2) . .
C25 C23 C24 113.1(2) . .
O10 C23 H23 109.8 . .
C25 C23 H23 109.8 . .
C24 C23 H23 109.8 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O11 C26 C27 106.0(2) . .
O11 C26 C28 108.9(2) . .
C27 C26 C28 112.9(3) . .
O11 C26 H26 109.6 . .
C27 C26 H26 109.6 . .
C28 C26 H26 109.6 . .
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 . .
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 . .
O12 C29 C30 107.3(2) . .
O12 C29 C31 107.3(2) . .
C30 C29 C31 112.9(2) . .
O12 C29 H29 109.7 . .
C30 C29 H29 109.7 . .
C31 C29 H29 109.7 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N2 C32 C33 123.2(3) . .
N2 C32 H32 118.4 . .
C33 C32 H32 118.4 . .
C32 C33 C34 118.7(3) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
C35 C34 C33 118.7(3) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C34 C35 C36 119.5(3) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
N2 C36 C35 122.3(3) . .
N2 C36 H36 118.8 . .
C35 C36 H36 118.8 . .
Cl5 C37 Cl6 113.6(2) . .
Cl5 C37 H37A 108.8 . .
Cl6 C37 H37A 108.8 . .
Cl5 C37 H37B 108.8 . .
Cl6 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
Cl8 C38 Cl7 111.29(19) . .
Cl8 C38 H38A 109.4 . .
Cl7 C38 H38A 109.4 . .
Cl8 C38 H38B 109.4 . .
Cl7 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O2 2.0222(17) .
Zr1 O1 2.1423(17) .
Zr1 C1 2.210(3) .
Zr1 N1 2.391(2) .
Zr1 Cl1 2.4334(7) .
Zr1 Cl2 2.4894(7) .
Zr1 P1 2.8039(7) .
P1 O1 1.5448(19) .
P1 O3 1.5723(18) .
P1 O4 1.5750(19) .
P1 C1 1.679(3) .
P2 O2 1.5441(18) .
P2 O6 1.5713(18) .
P2 O5 1.5725(19) .
P2 C1 1.665(2) 2_656
O3 C2 1.471(3) .
O4 C5 1.463(3) .
O5 C8 1.476(3) .
O6 C11 1.479(3) .
N1 C14 1.345(3) .
N1 C18 1.351(3) .
C1 P2 1.665(2) 2_656
C2 C4 1.488(5) .
C2 C3 1.492(5) .
C2 H2 1.0000 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C7 1.494(5) .
C5 C6 1.500(5) .
C5 H5 1.0000 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.500(4) .
C8 C10 1.505(4) .
C8 H8 1.0000 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C13 1.505(5) .
C11 C12 1.509(4) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.383(4) .
C14 H14 0.9500 .
C15 C16 1.378(5) .
C15 H15 0.9500 .
C16 C17 1.384(4) .
C16 H16 0.9500 .
C17 C18 1.373(4) .
C17 H17 0.9500 .
C18 H18 0.9500 .
Zr2 O8 2.0343(17) .
Zr2 O7 2.1442(17) .
Zr2 C19 2.211(2) .
Zr2 N2 2.392(2) .
Zr2 Cl4 2.4267(7) .
Zr2 Cl3 2.4864(7) .
Zr2 P3 2.8118(8) .
P3 O7 1.5508(18) .
P3 O9 1.5703(18) .
P3 O10 1.5793(19) .
P3 C19 1.677(2) .
P4 O8 1.5417(18) .
P4 O11 1.5722(18) .
P4 O12 1.5774(18) .
P4 C19 1.672(2) 2_665
O9 C20 1.479(3) .
O10 C23 1.459(3) .
O11 C26 1.477(3) .
O12 C29 1.464(3) .
N2 C32 1.347(3) .
N2 C36 1.351(3) .
C19 P4 1.672(2) 2_665
C20 C21 1.502(4) .
C20 C22 1.506(4) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.513(4) .
C23 C24 1.513(4) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.503(4) .
C26 C28 1.512(4) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.503(4) .
C29 C31 1.512(4) .
C29 H29 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.377(4) .
C32 H32 0.9500 .
C33 C34 1.386(4) .
C33 H33 0.9500 .
C34 C35 1.377(5) .
C34 H34 0.9500 .
C35 C36 1.381(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
Cl5 C37 1.707(4) .
Cl6 C37 1.773(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
Cl7 C38 1.765(3) .
Cl8 C38 1.751(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
