#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:26:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178899 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/28/4112843.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_4112843
loop_
_publ_author_name
'Lara Morello'
'Jason B. Love'
'Brian O. Patrick'
'Michael D. Fryzuk'
_publ_section_title
;
 Carbon-Nitrogen Bond Formation via the Reaction of Terminal Alkynes with
 a Dinuclear Side-on Dinitrogen Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9480
_journal_page_last               9481
_journal_paper_doi               10.1021/ja049490b
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C69 H107 N6 P4 Si8 Zr2'
_chemical_formula_weight         1551.65
_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                91.876(2)
_cell_angle_beta                 103.2790(10)
_cell_angle_gamma                107.544(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5329(7)
_cell_length_b                   13.3989(5)
_cell_length_c                   25.9965(18)
_cell_measurement_reflns_used    18902
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.76
_cell_volume                     4026.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.804
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15659
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7231
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         15659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+10.5122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                12548
_reflns_number_total             15659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049490bsi20040210_020115_2.cif
_cod_data_source_block           mf449
_cod_database_code               4112843
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.09887(3) 0.23723(3) 0.721355(14) 0.01856(9) Uani 1 1 d . . .
Zr2 Zr 0.00860(3) 0.03769(3) 0.794887(15) 0.01907(9) Uani 1 1 d . . .
P1 P 0.15866(10) 0.14098(9) 0.64065(4) 0.0278(2) Uani 1 1 d . . .
P2 P 0.05523(9) 0.40002(8) 0.77116(4) 0.0247(2) Uani 1 1 d . . .
P3 P -0.02751(10) -0.13133(8) 0.72390(4) 0.0278(2) Uani 1 1 d . . .
P4 P -0.01076(10) 0.10145(9) 0.89369(4) 0.0268(2) Uani 1 1 d . . .
Si1 Si 0.36533(11) 0.33805(10) 0.70393(5) 0.0320(3) Uani 1 1 d . . .
Si2A Si 0.31503(11) 0.47600(9) 0.77896(5) 0.0314(3) Uani 1 1 d . . .
Si3 Si 0.02157(13) 0.42755(10) 0.64797(5) 0.0359(3) Uani 1 1 d . . .
Si4 Si -0.01168(11) 0.24045(11) 0.58032(5) 0.0317(3) Uani 1 1 d . . .
Si5 Si -0.22683(11) -0.19464(10) 0.77624(5) 0.0330(3) Uani 1 1 d . . .
Si6 Si -0.25581(11) -0.01412(10) 0.83215(5) 0.0333(3) Uani 1 1 d . . .
Si7 Si 0.10805(11) -0.07533(9) 0.90336(5) 0.0282(3) Uani 1 1 d . . .
Si8 Si 0.18890(11) -0.11067(9) 0.80696(5) 0.0287(3) Uani 1 1 d . . .
N1 N 0.2665(3) 0.3628(3) 0.73481(14) 0.0252(7) Uani 1 1 d . . .
N2 N 0.0243(3) 0.3005(3) 0.64449(14) 0.0289(8) Uani 1 1 d . . .
N3 N -0.1688(3) -0.0652(3) 0.80402(15) 0.0279(8) Uani 1 1 d . . .
N4 N 0.1065(3) -0.0566(3) 0.83761(13) 0.0237(7) Uani 1 1 d . . .
N5 N 0.1493(3) 0.1192(2) 0.76124(13) 0.0195(7) Uani 1 1 d . . .
N6 N 0.1361(3) 0.1891(2) 0.80175(12) 0.0196(7) Uani 1 1 d . . .
C1 C 0.2849(4) 0.2527(4) 0.63858(18) 0.0337(10) Uani 1 1 d . . .
H1A H 0.2592 0.2979 0.6123 0.040 Uiso 1 1 calc R . .
H1B H 0.3398 0.2252 0.6255 0.040 Uiso 1 1 calc R . .
C2 C 0.1958(4) 0.4754(3) 0.81215(19) 0.0328(10) Uani 1 1 d . . .
H2A H 0.2095 0.4452 0.8464 0.039 Uiso 1 1 calc R . .
H2B H 0.1975 0.5488 0.8199 0.039 Uiso 1 1 calc R . .
C3 C 0.0182(5) 0.4772(4) 0.71654(19) 0.0394(11) Uani 1 1 d . . .
H3A H 0.0723 0.5500 0.7257 0.047 Uiso 1 1 calc R . .
H3B H -0.0604 0.4806 0.7146 0.047 Uiso 1 1 calc R . .
C4 C 0.0534(4) 0.1305(4) 0.57886(17) 0.0342(10) Uani 1 1 d . . .
H4A H -0.0082 0.0616 0.5733 0.041 Uiso 1 1 calc R . .
H4B H 0.0908 0.1348 0.5490 0.041 Uiso 1 1 calc R . .
C5 C 0.4622(4) 0.2746(4) 0.7469(2) 0.0463(13) Uani 1 1 d . . .
H5A H 0.5069 0.3221 0.7793 0.069 Uiso 1 1 calc R . .
H5B H 0.5152 0.2602 0.7274 0.069 Uiso 1 1 calc R . .
H5C H 0.4154 0.2085 0.7564 0.069 Uiso 1 1 calc R . .
C6 C 0.4657(5) 0.4553(4) 0.6833(3) 0.0570(16) Uani 1 1 d . . .
H6A H 0.4215 0.4991 0.6655 0.086 Uiso 1 1 calc R . .
H6B H 0.5042 0.4317 0.6588 0.086 Uiso 1 1 calc R . .
H6C H 0.5238 0.4966 0.7148 0.086 Uiso 1 1 calc R . .
C7 C 0.4487(4) 0.4887(4) 0.8323(2) 0.0428(12) Uani 1 1 d . . .
H7A H 0.4376 0.4245 0.8503 0.064 Uiso 1 1 calc R . .
H7B H 0.4640 0.5493 0.8582 0.064 Uiso 1 1 calc R . .
H7C H 0.5144 0.4988 0.8164 0.064 Uiso 1 1 calc R . .
C8 C 0.3486(5) 0.6054(4) 0.7503(2) 0.0440(12) Uani 1 1 d . . .
H8A H 0.3990 0.6060 0.7265 0.066 Uiso 1 1 calc R . .
H8B H 0.3878 0.6628 0.7792 0.066 Uiso 1 1 calc R . .
H8C H 0.2766 0.6150 0.7304 0.066 Uiso 1 1 calc R . .
C9 C 0.1446(6) 0.5252(4) 0.6289(2) 0.0564(16) Uani 1 1 d . . .
H9A H 0.2173 0.5133 0.6461 0.085 Uiso 1 1 calc R . .
H9B H 0.1480 0.5967 0.6403 0.085 Uiso 1 1 calc R . .
H9C H 0.1327 0.5165 0.5902 0.085 Uiso 1 1 calc R . .
C10 C -0.1130(6) 0.4439(5) 0.6030(2) 0.0581(16) Uani 1 1 d . . .
H10A H -0.1109 0.4339 0.5658 0.087 Uiso 1 1 calc R . .
H10B H -0.1162 0.5147 0.6111 0.087 Uiso 1 1 calc R . .
H10C H -0.1817 0.3914 0.6089 0.087 Uiso 1 1 calc R . .
C11 C 0.0453(5) 0.3279(4) 0.5305(2) 0.0443(12) Uani 1 1 d . . .
H11A H 0.0059 0.3811 0.5246 0.066 Uiso 1 1 calc R . .
H11B H 0.0308 0.2850 0.4968 0.066 Uiso 1 1 calc R . .
H11C H 0.1286 0.3628 0.5443 0.066 Uiso 1 1 calc R . .
C12 C -0.1705(4) 0.1783(4) 0.54915(19) 0.0420(12) Uani 1 1 d . . .
H12A H -0.2044 0.1264 0.5714 0.063 Uiso 1 1 calc R . .
H12B H -0.1817 0.1433 0.5137 0.063 Uiso 1 1 calc R . .
H12C H -0.2084 0.2328 0.5460 0.063 Uiso 1 1 calc R . .
C13 C 0.2088(4) 0.0263(4) 0.63706(17) 0.0310(10) Uani 1 1 d . . .
C14 C 0.1402(4) -0.0660(4) 0.60383(18) 0.0335(10) Uani 1 1 d . . .
H14 H 0.0676 -0.0687 0.5815 0.040 Uiso 1 1 calc R . .
C15 C 0.1776(5) -0.1537(4) 0.6033(2) 0.0406(12) Uani 1 1 d . . .
H15 H 0.1299 -0.2162 0.5810 0.049 Uiso 1 1 calc R . .
C16 C 0.2836(5) -0.1505(4) 0.6351(2) 0.0416(12) Uani 1 1 d . . .
H16 H 0.3092 -0.2104 0.6346 0.050 Uiso 1 1 calc R . .
C17 C 0.3517(5) -0.0599(4) 0.6674(2) 0.0432(12) Uani 1 1 d . . .
H17 H 0.4248 -0.0571 0.6893 0.052 Uiso 1 1 calc R . .
C18 C 0.3142(4) 0.0281(4) 0.66834(18) 0.0352(10) Uani 1 1 d . . .
H18 H 0.3622 0.0902 0.6909 0.042 Uiso 1 1 calc R . .
C19 C -0.0464(4) 0.4039(3) 0.81095(16) 0.0256(9) Uani 1 1 d . . .
C20 C -0.0231(4) 0.4868(3) 0.8503(2) 0.0358(11) Uani 1 1 d . . .
H20 H 0.0499 0.5404 0.8587 0.043 Uiso 1 1 calc R . .
C21 C -0.1051(5) 0.4916(4) 0.8769(2) 0.0455(13) Uani 1 1 d . . .
H21 H -0.0884 0.5487 0.9032 0.055 Uiso 1 1 calc R . .
C22 C -0.2118(5) 0.4137(4) 0.8654(2) 0.0456(13) Uani 1 1 d . . .
H22 H -0.2681 0.4176 0.8838 0.055 Uiso 1 1 calc R . .
C23 C -0.2361(4) 0.3297(4) 0.8270(2) 0.0418(12) Uani 1 1 d . . .
H23 H -0.3088 0.2757 0.8192 0.050 Uiso 1 1 calc R . .
C24 C -0.1536(4) 0.3252(4) 0.80004(19) 0.0329(10) Uani 1 1 d . . .
H24 H -0.1703 0.2678 0.7739 0.040 Uiso 1 1 calc R . .
C25 C -0.1118(4) -0.2363(3) 0.75474(19) 0.0341(10) Uani 1 1 d . . .
H25A H -0.0604 -0.2529 0.7860 0.041 Uiso 1 1 calc R . .
H25B H -0.1482 -0.3006 0.7291 0.041 Uiso 1 1 calc R . .
C26 C -0.1593(4) 0.0967(4) 0.88557(19) 0.0353(10) Uani 1 1 d . . .
H26A H -0.1685 0.1646 0.8752 0.042 Uiso 1 1 calc R . .
H26B H -0.1814 0.0844 0.9196 0.042 Uiso 1 1 calc R . .
C27 C 0.0049(4) -0.0144(4) 0.92488(18) 0.0315(10) Uani 1 1 d . . .
H27A H -0.0722 -0.0685 0.9174 0.038 Uiso 1 1 calc R . .
H27B H 0.0316 0.0048 0.9639 0.038 Uiso 1 1 calc R . .
C28 C 0.1131(4) -0.1464(4) 0.73355(18) 0.0325(10) Uani 1 1 d . . .
H28A H 0.1581 -0.0995 0.7120 0.039 Uiso 1 1 calc R . .
H28B H 0.1058 -0.2200 0.7224 0.039 Uiso 1 1 calc R . .
C29 C -0.3507(5) -0.2161(4) 0.7163(2) 0.0521(14) Uani 1 1 d . . .
H29A H -0.4132 -0.1970 0.7264 0.078 Uiso 1 1 calc R . .
H29B H -0.3790 -0.2904 0.7017 0.078 Uiso 1 1 calc R . .
H29C H -0.3248 -0.1721 0.6893 0.078 Uiso 1 1 calc R . .
C30 C -0.2759(5) -0.2957(4) 0.8215(2) 0.0497(14) Uani 1 1 d . . .
H30A H -0.2231 -0.2753 0.8571 0.074 Uiso 1 1 calc R . .
H30B H -0.2759 -0.3645 0.8074 0.074 Uiso 1 1 calc R . .
H30C H -0.3542 -0.3001 0.8237 0.074 Uiso 1 1 calc R . .
C31 C -0.3539(4) 0.0394(4) 0.7846(2) 0.0428(12) Uani 1 1 d . . .
H31A H -0.3080 0.0984 0.7695 0.064 Uiso 1 1 calc R . .
H31B H -0.4025 0.0641 0.8032 0.064 Uiso 1 1 calc R . .
H31C H -0.4031 -0.0159 0.7560 0.064 Uiso 1 1 calc R . .
C32 C -0.3530(5) -0.1050(5) 0.8675(3) 0.0607(17) Uani 1 1 d . . .
H32A H -0.4117 -0.1611 0.8418 0.091 Uiso 1 1 calc R . .
H32B H -0.3911 -0.0654 0.8853 0.091 Uiso 1 1 calc R . .
H32C H -0.3072 -0.1362 0.8940 0.091 Uiso 1 1 calc R . .
C33 C 0.0519(5) -0.2147(4) 0.9178(2) 0.0454(13) Uani 1 1 d . . .
H33A H -0.0159 -0.2533 0.8893 0.068 Uiso 1 1 calc R . .
H33B H 0.0300 -0.2157 0.9517 0.068 Uiso 1 1 calc R . .
H33C H 0.1122 -0.2482 0.9201 0.068 Uiso 1 1 calc R . .
C34 C 0.2564(5) -0.0175(5) 0.9479(2) 0.0445(12) Uani 1 1 d . . .
H34A H 0.3054 -0.0583 0.9408 0.067 Uiso 1 1 calc R . .
H34B H 0.2524 -0.0193 0.9851 0.067 Uiso 1 1 calc R . .
H34C H 0.2892 0.0556 0.9411 0.067 Uiso 1 1 calc R . .
C35 C 0.3412(4) -0.0293(4) 0.8122(2) 0.0430(12) Uani 1 1 d . . .
H35A H 0.3420 0.0304 0.7913 0.064 Uiso 1 1 calc R . .
H35B H 0.3815 -0.0724 0.7985 0.064 Uiso 1 1 calc R . .
H35C H 0.3802 -0.0030 0.8495 0.064 Uiso 1 1 calc R . .
C36 C 0.2017(6) -0.2371(5) 0.8321(3) 0.0588(17) Uani 1 1 d . . .
H36A H 0.2461 -0.2232 0.8694 0.088 Uiso 1 1 calc R . .
H36B H 0.2412 -0.2679 0.8107 0.088 Uiso 1 1 calc R . .
H36C H 0.1243 -0.2863 0.8294 0.088 Uiso 1 1 calc R . .
C37 C -0.1008(4) -0.1659(3) 0.65349(18) 0.0329(10) Uani 1 1 d . . .
C38 C -0.1402(4) -0.0945(4) 0.62388(19) 0.0370(11) Uani 1 1 d . . .
H38 H -0.1285 -0.0262 0.6402 0.044 Uiso 1 1 calc R . .
C39 C -0.1968(5) -0.1220(4) 0.5705(2) 0.0439(12) Uani 1 1 d . . .
H39 H -0.2242 -0.0727 0.5504 0.053 Uiso 1 1 calc R . .
C40 C -0.2132(5) -0.2204(4) 0.5465(2) 0.0473(13) Uani 1 1 d . . .
H40 H -0.2516 -0.2387 0.5099 0.057 Uiso 1 1 calc R . .
C41 C -0.1745(5) -0.2927(4) 0.5752(2) 0.0478(13) Uani 1 1 d . . .
H41 H -0.1865 -0.3607 0.5585 0.057 Uiso 1 1 calc R . .
C42 C -0.1180(5) -0.2657(4) 0.6286(2) 0.0431(12) Uani 1 1 d . . .
H42 H -0.0908 -0.3153 0.6485 0.052 Uiso 1 1 calc R . .
C43 C 0.0744(4) 0.2121(4) 0.94423(18) 0.0336(10) Uani 1 1 d . . .
C44 C 0.1643(5) 0.2057(4) 0.9855(2) 0.0441(12) Uani 1 1 d . . .
H44 H 0.1818 0.1416 0.9884 0.053 Uiso 1 1 calc R . .
C45 C 0.2289(5) 0.2926(5) 1.0228(2) 0.0525(14) Uani 1 1 d . . .
H45 H 0.2904 0.2877 1.0507 0.063 Uiso 1 1 calc R . .
C46 C 0.2035(6) 0.3851(5) 1.0191(2) 0.0574(16) Uani 1 1 d . . .
H46 H 0.2481 0.4447 1.0441 0.069 Uiso 1 1 calc R . .
C47 C 0.1133(6) 0.3915(4) 0.9791(2) 0.0577(16) Uani 1 1 d . . .
H47 H 0.0958 0.4557 0.9769 0.069 Uiso 1 1 calc R . .
C48 C 0.0477(5) 0.3061(4) 0.9421(2) 0.0460(13) Uani 1 1 d . . .
H48 H -0.0155 0.3113 0.9152 0.055 Uiso 1 1 calc R . .
C49 C -0.0921(4) 0.1233(3) 0.72735(16) 0.0255(9) Uani 1 1 d . . .
C50 C -0.1797(4) 0.1238(3) 0.69657(17) 0.0292(9) Uani 1 1 d . . .
C51 C -0.2866(4) 0.1198(4) 0.65955(18) 0.0381(11) Uani 1 1 d . . .
C52 C -0.3173(5) 0.2095(6) 0.6520(2) 0.0530(15) Uani 1 1 d . . .
H52 H -0.2709 0.2746 0.6724 0.064 Uiso 1 1 calc R . .
C53 C -0.4210(6) 0.2024(6) 0.6127(2) 0.0628(18) Uani 1 1 d . . .
H53 H -0.4449 0.2629 0.6071 0.075 Uiso 1 1 calc R . .
C54 C -0.4859(5) 0.1074(6) 0.5832(2) 0.0545(16) Uani 1 1 d . . .
C55 C -0.4575(5) 0.0187(6) 0.5914(2) 0.0560(16) Uani 1 1 d . . .
H55 H -0.5047 -0.0464 0.5712 0.067 Uiso 1 1 calc R . .
C56 C -0.3588(4) 0.0247(5) 0.6294(2) 0.0462(13) Uani 1 1 d . . .
H56 H -0.3387 -0.0377 0.6355 0.055 Uiso 1 1 calc R . .
C57 C -0.5967(6) 0.0990(7) 0.5403(3) 0.080(2) Uani 1 1 d . . .
H57A H -0.5940 0.0656 0.5067 0.120 Uiso 1 1 calc R . .
H57B H -0.6023 0.1695 0.5353 0.120 Uiso 1 1 calc R . .
H57C H -0.6642 0.0563 0.5515 0.120 Uiso 1 1 calc R . .
C58 C 0.2285(4) 0.2327(3) 0.84753(16) 0.0276(9) Uani 1 1 d . . .
H58 H 0.2167 0.2784 0.8728 0.033 Uiso 1 1 calc R . .
C59 C 0.3302(4) 0.2157(4) 0.85836(18) 0.0344(10) Uani 1 1 d . . .
H59 H 0.3431 0.1722 0.8324 0.041 Uiso 1 1 calc R . .
C60 C 0.4242(4) 0.2577(4) 0.9065(2) 0.0410(12) Uani 1 1 d . . .
C61 C 0.5219(5) 0.2276(5) 0.9135(3) 0.0613(17) Uani 1 1 d . . .
H61 H 0.5287 0.1814 0.8868 0.074 Uiso 1 1 calc R . .
C62 C 0.6134(6) 0.2663(6) 0.9611(3) 0.077(2) Uani 1 1 d . . .
H62 H 0.6799 0.2441 0.9660 0.093 Uiso 1 1 calc R . .
C63 C 0.6063(6) 0.3343(5) 0.9994(3) 0.069(2) Uani 1 1 d . . .
C64 C 0.5089(6) 0.3641(5) 0.9918(2) 0.0666(19) Uani 1 1 d . . .
H64 H 0.5027 0.4107 1.0185 0.080 Uiso 1 1 calc R . .
C65 C 0.4188(5) 0.3280(4) 0.9462(2) 0.0502(14) Uani 1 1 d . . .
H65 H 0.3530 0.3511 0.9419 0.060 Uiso 1 1 calc R . .
C66 C 0.6968(9) 0.3719(8) 1.0512(4) 0.127(4) Uani 1 1 d . . .
H66A H 0.7304 0.4487 1.0543 0.191 Uiso 1 1 calc R . .
H66B H 0.7576 0.3396 1.0522 0.191 Uiso 1 1 calc R . .
H66C H 0.6613 0.3519 1.0808 0.191 Uiso 1 1 calc R . .
C67 C 0.4875(10) 0.5374(10) 0.5145(6) 0.143(5) Uani 1 1 d . . 1
H67A H 0.4452 0.4949 0.5384 0.172 Uiso 1 1 calc R . 1
H67B H 0.5642 0.5776 0.5378 0.172 Uiso 1 1 calc R . 1
C68A C 0.435(3) 0.613(2) 0.5049(12) 0.141(7) Uani 0.504(18) 1 d P A 1
H68A H 0.3627 0.5807 0.4767 0.169 Uiso 0.504(18) 1 calc PR A 1
H68B H 0.4856 0.6689 0.4893 0.169 Uiso 0.504(18) 1 calc PR A 1
C69 C 0.4038(13) 0.6660(11) 0.5474(6) 0.162(5) Uani 1 1 d . A 1
H69A H 0.3674 0.7175 0.5324 0.242 Uiso 1 1 calc R A 1
H69B H 0.4737 0.7022 0.5753 0.242 Uiso 1 1 calc R A 1
H69C H 0.3497 0.6136 0.5624 0.242 Uiso 1 1 calc R A 1
C68B C 0.401(3) 0.556(2) 0.5294(13) 0.141(7) Uani 0.496(18) 1 d P A 2
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'
P P 0.1023 0.0942 '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'
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
N5 Zr1 N6 39.60(12) . .
N5 Zr1 N1 100.99(13) . .
N6 Zr1 N1 94.23(13) . .
N5 Zr1 N2 151.20(13) . .
N6 Zr1 N2 165.27(13) . .
N1 Zr1 N2 91.79(13) . .
N5 Zr1 C49 80.86(13) . .
N6 Zr1 C49 77.36(13) . .
N1 Zr1 C49 164.61(13) . .
N2 Zr1 C49 93.59(14) . .
N5 Zr1 P2 123.61(9) . .
N6 Zr1 P2 84.01(9) . .
N1 Zr1 P2 78.67(9) . .
N2 Zr1 P2 84.02(10) . .
C49 Zr1 P2 87.56(10) . .
N5 Zr1 P1 80.10(9) . .
N6 Zr1 P1 119.02(9) . .
N1 Zr1 P1 88.24(9) . .
N2 Zr1 P1 74.55(10) . .
C49 Zr1 P1 107.10(10) . .
P2 Zr1 P1 154.52(4) . .
N5 Zr1 Zr2 37.61(8) . .
N6 Zr1 Zr2 37.76(8) . .
N1 Zr1 Zr2 130.23(10) . .
N2 Zr1 Zr2 137.97(9) . .
C49 Zr1 Zr2 45.87(10) . .
P2 Zr1 Zr2 101.57(3) . .
P1 Zr1 Zr2 103.56(3) . .
N6 Zr2 N5 39.54(11) . .
N6 Zr2 N4 103.25(13) . .
N5 Zr2 N4 92.41(12) . .
N6 Zr2 N3 150.19(12) . .
N5 Zr2 N3 162.66(13) . .
N4 Zr2 N3 95.74(13) . .
N6 Zr2 C49 78.75(13) . .
N5 Zr2 C49 79.96(13) . .
N4 Zr2 C49 165.46(13) . .
N3 Zr2 C49 88.61(14) . .
N6 Zr2 P3 126.08(9) . .
N5 Zr2 P3 86.58(9) . .
N4 Zr2 P3 74.76(9) . .
N3 Zr2 P3 80.86(9) . .
C49 Zr2 P3 92.32(10) . .
N6 Zr2 P4 85.82(9) . .
N5 Zr2 P4 123.15(9) . .
N4 Zr2 P4 85.43(9) . .
N3 Zr2 P4 72.88(9) . .
C49 Zr2 P4 109.11(10) . .
P3 Zr2 P4 145.22(4) . .
N6 Zr2 Zr1 38.89(9) . .
N5 Zr2 Zr1 36.21(9) . .
N4 Zr2 Zr1 128.34(9) . .
N3 Zr2 Zr1 134.87(10) . .
C49 Zr2 Zr1 46.31(10) . .
P3 Zr2 Zr1 99.92(3) . .
P4 Zr2 Zr1 114.74(3) . .
C4 P1 C13 106.3(2) . .
C4 P1 C1 105.9(2) . .
C13 P1 C1 103.9(2) . .
C4 P1 Zr1 109.16(16) . .
C13 P1 Zr1 132.48(14) . .
C1 P1 Zr1 95.80(14) . .
C2 P2 C19 105.4(2) . .
C2 P2 C3 107.5(2) . .
C19 P2 C3 103.0(2) . .
C2 P2 Zr1 103.00(15) . .
C19 P2 Zr1 132.92(14) . .
C3 P2 Zr1 103.26(15) . .
C28 P3 C25 106.7(2) . .
C28 P3 C37 107.9(2) . .
C25 P3 C37 102.7(2) . .
C28 P3 Zr2 103.57(15) . .
C25 P3 Zr2 100.23(15) . .
C37 P3 Zr2 133.17(16) . .
C26 P4 C27 107.0(2) . .
C26 P4 C43 105.4(2) . .
C27 P4 C43 104.8(2) . .
C26 P4 Zr2 106.61(16) . .
C27 P4 Zr2 96.64(14) . .
C43 P4 Zr2 133.81(15) . .
N1 Si1 C5 112.3(2) . .
N1 Si1 C6 116.1(2) . .
C5 Si1 C6 104.9(3) . .
N1 Si1 C1 109.07(19) . .
C5 Si1 C1 110.8(2) . .
C6 Si1 C1 103.2(2) . .
N1 Si2A C7 114.8(2) . .
N1 Si2A C8 117.2(2) . .
C7 Si2A C8 104.0(2) . .
N1 Si2A C2 107.54(18) . .
C7 Si2A C2 107.9(2) . .
C8 Si2A C2 104.6(2) . .
N2 Si3 C9 114.7(2) . .
N2 Si3 C10 113.3(2) . .
C9 Si3 C10 104.6(3) . .
N2 Si3 C3 112.4(2) . .
C9 Si3 C3 107.6(3) . .
C10 Si3 C3 103.4(3) . .
N2 Si4 C12 115.8(2) . .
N2 Si4 C4 109.83(19) . .
C12 Si4 C4 105.5(2) . .
N2 Si4 C11 115.3(2) . .
C12 Si4 C11 105.1(2) . .
C4 Si4 C11 104.2(2) . .
N3 Si5 C29 113.0(2) . .
N3 Si5 C25 109.01(18) . .
C29 Si5 C25 107.5(3) . .
N3 Si5 C30 116.7(2) . .
C29 Si5 C30 107.1(3) . .
C25 Si5 C30 102.6(2) . .
N3 Si6 C31 114.4(2) . .
N3 Si6 C32 116.9(2) . .
C31 Si6 C32 104.3(3) . .
N3 Si6 C26 108.32(19) . .
C31 Si6 C26 107.9(2) . .
C32 Si6 C26 104.2(3) . .
N4 Si7 C34 111.5(2) . .
N4 Si7 C33 116.4(2) . .
C34 Si7 C33 107.0(3) . .
N4 Si7 C27 109.37(19) . .
C34 Si7 C27 110.2(2) . .
C33 Si7 C27 101.9(2) . .
N4 Si8 C35 117.6(2) . .
N4 Si8 C36 113.2(2) . .
C35 Si8 C36 103.9(3) . .
N4 Si8 C28 108.54(19) . .
C35 Si8 C28 107.6(2) . .
C36 Si8 C28 105.2(3) . .
Si1 N1 Si2A 116.64(19) . .
Si1 N1 Zr1 116.21(17) . .
Si2A N1 Zr1 126.68(18) . .
Si3 N2 Si4 113.8(2) . .
Si3 N2 Zr1 118.69(18) . .
Si4 N2 Zr1 126.9(2) . .
Si5 N3 Si6 116.85(19) . .
Si5 N3 Zr2 120.57(18) . .
Si6 N3 Zr2 122.23(18) . .
Si7 N4 Si8 118.7(2) . .
Si7 N4 Zr2 120.83(17) . .
Si8 N4 Zr2 120.42(17) . .
N6 N5 Zr1 74.00(18) . .
N6 N5 Zr2 69.46(17) . .
Zr1 N5 Zr2 106.18(14) . .
C58 N6 N5 119.5(3) . .
C58 N6 Zr2 123.8(3) . .
N5 N6 Zr2 70.99(17) . .
C58 N6 Zr1 132.2(2) . .
N5 N6 Zr1 66.40(17) . .
Zr2 N6 Zr1 103.35(13) . .
P1 C1 Si1 116.1(2) . .
P1 C1 H1A 108.3 . .
Si1 C1 H1A 108.3 . .
P1 C1 H1B 108.3 . .
Si1 C1 H1B 108.3 . .
H1A C1 H1B 107.4 . .
P2 C2 Si2A 112.0(2) . .
P2 C2 H2A 109.2 . .
Si2A C2 H2A 109.2 . .
P2 C2 H2B 109.2 . .
Si2A C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
P2 C3 Si3 116.8(3) . .
P2 C3 H3A 108.1 . .
Si3 C3 H3A 108.1 . .
P2 C3 H3B 108.1 . .
Si3 C3 H3B 108.1 . .
H3A C3 H3B 107.3 . .
P1 C4 Si4 109.7(2) . .
P1 C4 H4A 109.7 . .
Si4 C4 H4A 109.7 . .
P1 C4 H4B 109.7 . .
Si4 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
Si1 C5 H5A 109.5 . .
Si1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si1 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si2A C7 H7A 109.5 . .
Si2A C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si2A C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si2A C8 H8A 109.5 . .
Si2A C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si2A C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si3 C9 H9A 109.5 . .
Si3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si3 C10 H10A 109.5 . .
Si3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si4 C11 H11A 109.5 . .
Si4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Si4 C12 H12A 109.5 . .
Si4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C18 C13 C14 118.2(5) . .
C18 C13 P1 120.4(4) . .
C14 C13 P1 121.3(4) . .
C15 C14 C13 120.5(5) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C16 C15 C14 120.4(5) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C17 C16 C15 119.3(5) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C16 C17 C18 120.4(5) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C13 C18 C17 121.0(5) . .
C13 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C24 C19 C20 118.5(4) . .
C24 C19 P2 119.4(3) . .
C20 C19 P2 122.0(3) . .
C21 C20 C19 120.7(4) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C22 120.5(5) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C21 C22 C23 119.7(5) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 119.7(5) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C23 C24 C19 120.9(4) . .
C23 C24 H24 119.5 . .
C19 C24 H24 119.5 . .
P3 C25 Si5 109.9(2) . .
P3 C25 H25A 109.7 . .
Si5 C25 H25A 109.7 . .
P3 C25 H25B 109.7 . .
Si5 C25 H25B 109.7 . .
H25A C25 H25B 108.2 . .
P4 C26 Si6 109.0(2) . .
P4 C26 H26A 109.9 . .
Si6 C26 H26A 109.9 . .
P4 C26 H26B 109.9 . .
Si6 C26 H26B 109.9 . .
H26A C26 H26B 108.3 . .
P4 C27 Si7 115.8(2) . .
P4 C27 H27A 108.3 . .
Si7 C27 H27A 108.3 . .
P4 C27 H27B 108.3 . .
Si7 C27 H27B 108.3 . .
H27A C27 H27B 107.4 . .
P3 C28 Si8 107.8(2) . .
P3 C28 H28A 110.1 . .
Si8 C28 H28A 110.1 . .
P3 C28 H28B 110.2 . .
Si8 C28 H28B 110.2 . .
H28A C28 H28B 108.5 . .
Si5 C29 H29A 109.5 . .
Si5 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si5 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si5 C30 H30A 109.5 . .
Si5 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si5 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Si6 C31 H31A 109.5 . .
Si6 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
Si6 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Si6 C32 H32A 109.5 . .
Si6 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
Si6 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
Si7 C33 H33A 109.5 . .
Si7 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
Si7 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
Si7 C34 H34A 109.5 . .
Si7 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si7 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
Si8 C35 H35A 109.5 . .
Si8 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
Si8 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
Si8 C36 H36A 109.5 . .
Si8 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
Si8 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C42 119.0(5) . .
C38 C37 P3 120.8(3) . .
C42 C37 P3 120.2(4) . .
C37 C38 C39 120.3(5) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C40 C39 C38 120.1(5) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C41 C40 C39 120.5(5) . .
C41 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
C40 C41 C42 119.7(5) . .
C40 C41 H41 120.2 . .
C42 C41 H41 120.2 . .
C41 C42 C37 120.4(5) . .
C41 C42 H42 119.8 . .
C37 C42 H42 119.8 . .
C44 C43 C48 118.5(5) . .
C44 C43 P4 122.3(4) . .
C48 C43 P4 119.2(4) . .
C43 C44 C45 120.6(5) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
C46 C45 C44 120.0(6) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C47 119.8(5) . .
C45 C46 H46 120.1 . .
C47 C46 H46 120.1 . .
C46 C47 C48 121.1(6) . .
C46 C47 H47 119.5 . .
C48 C47 H47 119.5 . .
C47 C48 C43 119.9(6) . .
C47 C48 H48 120.0 . .
C43 C48 H48 120.0 . .
C50 C49 Zr2 149.6(3) . .
C50 C49 Zr1 121.6(3) . .
Zr2 C49 Zr1 87.81(14) . .
C49 C50 C51 177.7(5) . .
C52 C51 C56 119.1(5) . .
C52 C51 C50 120.6(5) . .
C56 C51 C50 120.3(5) . .
C51 C52 C53 118.4(6) . .
C51 C52 H52 120.8 . .
C53 C52 H52 120.8 . .
C54 C53 C52 119.7(6) . .
C54 C53 H53 120.2 . .
C52 C53 H53 120.2 . .
C55 C54 C53 122.1(6) . .
C55 C54 C57 117.7(6) . .
C53 C54 C57 120.2(7) . .
C54 C55 C56 118.6(6) . .
C54 C55 H55 120.7 . .
C56 C55 H55 120.7 . .
C55 C56 C51 122.2(6) . .
C55 C56 H56 118.9 . .
C51 C56 H56 118.9 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C59 C58 N6 126.2(4) . .
C59 C58 H58 116.9 . .
N6 C58 H58 116.9 . .
C58 C59 C60 126.2(5) . .
C58 C59 H59 116.9 . .
C60 C59 H59 116.9 . .
C61 C60 C65 118.1(5) . .
C61 C60 C59 119.4(5) . .
C65 C60 C59 122.5(5) . .
C60 C61 C62 119.9(7) . .
C60 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
C63 C62 C61 121.1(7) . .
C63 C62 H62 119.5 . .
C61 C62 H62 119.5 . .
C62 C63 C64 118.4(6) . .
C62 C63 C66 122.8(8) . .
C64 C63 C66 118.6(8) . .
C63 C64 C65 121.8(7) . .
C63 C64 H64 119.1 . .
C65 C64 H64 119.1 . .
C64 C65 C60 120.6(6) . .
C64 C65 H65 119.7 . .
C60 C65 H65 119.7 . .
C63 C66 H66A 109.5 . .
C63 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C63 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C68A C67 C67 138(2) . 2_666
C68A C67 H67A 102.6 . .
C67 C67 H67A 102.6 2_666 .
C68A C67 H67B 102.6 . .
C67 C67 H67B 102.6 2_666 .
H67A C67 H67B 105.0 . .
C67 C68A C69 122(2) . .
C67 C68A H68A 106.8 . .
C69 C68A H68A 106.8 . .
C67 C68A H68B 106.8 . .
C69 C68A H68B 106.8 . .
H68A C68A H68B 106.7 . .
C68A C69 H69A 109.5 . .
C68A C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68A C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 N5 2.094(3) .
Zr1 N6 2.197(3) .
Zr1 N1 2.205(3) .
Zr1 N2 2.306(4) .
Zr1 C49 2.463(4) .
Zr1 P2 2.7555(11) .
Zr1 P1 2.7846(11) .
Zr1 Zr2 3.4040(5) .
Zr2 N6 2.142(3) .
Zr2 N5 2.163(3) .
Zr2 N4 2.176(3) .
Zr2 N3 2.306(3) .
Zr2 C49 2.445(4) .
Zr2 P3 2.7320(11) .
Zr2 P4 2.7665(11) .
P1 C4 1.800(5) .
P1 C13 1.834(5) .
P1 C1 1.834(5) .
P2 C2 1.804(5) .
P2 C19 1.827(4) .
P2 C3 1.839(5) .
P3 C28 1.795(5) .
P3 C25 1.818(4) .
P3 C37 1.823(5) .
P4 C26 1.806(5) .
P4 C27 1.817(5) .
P4 C43 1.827(5) .
Si1 N1 1.725(4) .
Si1 C5 1.872(6) .
Si1 C6 1.874(5) .
Si1 C1 1.897(5) .
Si2A N1 1.731(4) .
Si2A C7 1.872(5) .
Si2A C8 1.878(5) .
Si2A C2 1.887(5) .
Si3 N2 1.712(4) .
Si3 C9 1.874(6) .
Si3 C10 1.895(6) .
Si3 C3 1.896(5) .
Si4 N2 1.727(4) .
Si4 C12 1.879(5) .
Si4 C4 1.890(5) .
Si4 C11 1.892(5) .
Si5 N3 1.725(4) .
Si5 C29 1.875(6) .
Si5 C25 1.881(5) .
Si5 C30 1.879(5) .
Si6 N3 1.725(4) .
Si6 C31 1.857(5) .
Si6 C32 1.873(5) .
Si6 C26 1.899(5) .
Si7 N4 1.733(3) .
Si7 C34 1.866(5) .
Si7 C33 1.871(5) .
Si7 C27 1.894(5) .
Si8 N4 1.737(3) .
Si8 C35 1.862(5) .
Si8 C36 1.874(5) .
Si8 C28 1.899(5) .
N5 N6 1.457(4) .
N6 C58 1.419(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C18 1.376(7) .
C13 C14 1.401(6) .
C14 C15 1.390(7) .
C14 H14 0.9500 .
C15 C16 1.382(7) .
C15 H15 0.9500 .
C16 C17 1.373(7) .
C16 H16 0.9500 .
C17 C18 1.396(7) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.395(6) .
C19 C20 1.399(6) .
C20 C21 1.379(6) .
C20 H20 0.9500 .
C21 C22 1.386(7) .
C21 H21 0.9500 .
C22 C23 1.392(7) .
C22 H22 0.9500 .
C23 C24 1.390(6) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
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 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.382(7) .
C37 C42 1.400(6) .
C38 C39 1.387(7) .
C38 H38 0.9500 .
C39 C40 1.376(7) .
C39 H39 0.9500 .
C40 C41 1.376(8) .
C40 H40 0.9500 .
C41 C42 1.386(7) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.392(7) .
C43 C48 1.397(7) .
C44 C45 1.395(7) .
C44 H44 0.9500 .
C45 C46 1.371(9) .
C45 H45 0.9500 .
C46 C47 1.374(9) .
C46 H46 0.9500 .
C47 C48 1.382(8) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.202(6) .
C50 C51 1.444(6) .
C51 C52 1.375(8) .
C51 C56 1.404(7) .
C52 C53 1.432(8) .
C52 H52 0.9500 .
C53 C54 1.376(10) .
C53 H53 0.9500 .
C54 C55 1.350(9) .
C54 C57 1.539(8) .
C55 C56 1.374(8) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C59 1.330(6) .
C58 H58 0.9500 .
C59 C60 1.465(6) .
C59 H59 0.9500 .
C60 C61 1.376(8) .
C60 C65 1.402(8) .
C61 C62 1.437(9) .
C61 H61 0.9500 .
C62 C63 1.365(11) .
C62 H62 0.9500 .
C63 C64 1.370(11) .
C63 C66 1.503(9) .
C64 C65 1.391(7) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68A 1.36(2) .
C67 C67 1.39(2) 2_666
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68A C69 1.48(3) .
C68A H68A 0.9900 .
C68A H68B 0.9900 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
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
N5 Zr1 Zr2 N6 67.30(19) .
N1 Zr1 Zr2 N6 20.86(18) .
N2 Zr1 Zr2 N6 -157.91(19) .
C49 Zr1 Zr2 N6 -138.98(19) .
P2 Zr1 Zr2 N6 -64.00(14) .
P1 Zr1 Zr2 N6 120.22(14) .
N6 Zr1 Zr2 N5 -67.30(19) .
N1 Zr1 Zr2 N5 -46.44(18) .
N2 Zr1 Zr2 N5 134.8(2) .
C49 Zr1 Zr2 N5 153.7(2) .
P2 Zr1 Zr2 N5 -131.30(15) .
P1 Zr1 Zr2 N5 52.92(14) .
N5 Zr1 Zr2 N4 8.31(18) .
N6 Zr1 Zr2 N4 -58.99(18) .
N1 Zr1 Zr2 N4 -38.13(16) .
N2 Zr1 Zr2 N4 143.10(18) .
C49 Zr1 Zr2 N4 162.03(18) .
P2 Zr1 Zr2 N4 -122.99(12) .
P1 Zr1 Zr2 N4 61.23(12) .
N5 Zr1 Zr2 N3 -156.98(19) .
N6 Zr1 Zr2 N3 135.72(18) .
N1 Zr1 Zr2 N3 156.58(17) .
N2 Zr1 Zr2 N3 -22.20(19) .
C49 Zr1 Zr2 N3 -3.26(18) .
P2 Zr1 Zr2 N3 71.72(13) .
P1 Zr1 Zr2 N3 -104.06(13) .
N5 Zr1 Zr2 C49 -153.7(2) .
N6 Zr1 Zr2 C49 138.98(19) .
N1 Zr1 Zr2 C49 159.84(18) .
N2 Zr1 Zr2 C49 -18.94(19) .
P2 Zr1 Zr2 C49 74.98(14) .
P1 Zr1 Zr2 C49 -100.80(14) .
N5 Zr1 Zr2 P3 -70.04(14) .
N6 Zr1 Zr2 P3 -137.34(14) .
N1 Zr1 Zr2 P3 -116.48(12) .
N2 Zr1 Zr2 P3 64.74(14) .
C49 Zr1 Zr2 P3 83.68(14) .
P2 Zr1 Zr2 P3 158.66(4) .
P1 Zr1 Zr2 P3 -17.12(4) .
N5 Zr1 Zr2 P4 112.94(14) .
N6 Zr1 Zr2 P4 45.64(14) .
N1 Zr1 Zr2 P4 66.50(12) .
N2 Zr1 Zr2 P4 -112.28(14) .
C49 Zr1 Zr2 P4 -93.34(14) .
P2 Zr1 Zr2 P4 -18.36(4) .
P1 Zr1 Zr2 P4 165.86(4) .
N5 Zr1 P1 C4 138.40(19) .
N6 Zr1 P1 C4 146.01(19) .
N1 Zr1 P1 C4 -120.1(2) .
N2 Zr1 P1 C4 -27.78(19) .
C49 Zr1 P1 C4 61.2(2) .
P2 Zr1 P1 C4 -61.57(19) .
Zr2 Zr1 P1 C4 108.78(17) .
N5 Zr1 P1 C13 2.3(2) .
N6 Zr1 P1 C13 10.0(2) .
N1 Zr1 P1 C13 103.8(2) .
N2 Zr1 P1 C13 -163.8(2) .
C49 Zr1 P1 C13 -74.8(2) .
P2 Zr1 P1 C13 162.4(2) .
Zr2 Zr1 P1 C13 -27.3(2) .
N5 Zr1 P1 C1 -112.56(19) .
N6 Zr1 P1 C1 -104.94(19) .
N1 Zr1 P1 C1 -11.08(19) .
N2 Zr1 P1 C1 81.26(19) .
C49 Zr1 P1 C1 170.29(19) .
P2 Zr1 P1 C1 47.48(19) .
Zr2 Zr1 P1 C1 -142.18(16) .
N5 Zr1 P2 C2 67.2(2) .
N6 Zr1 P2 C2 67.04(19) .
N1 Zr1 P2 C2 -28.51(19) .
N2 Zr1 P2 C2 -121.55(19) .
C49 Zr1 P2 C2 144.58(19) .
P1 Zr1 P2 C2 -88.94(19) .
Zr2 Zr1 P2 C2 100.64(17) .
N5 Zr1 P2 C19 -58.6(2) .
N6 Zr1 P2 C19 -58.8(2) .
N1 Zr1 P2 C19 -154.4(2) .
N2 Zr1 P2 C19 112.6(2) .
C49 Zr1 P2 C19 18.7(2) .
P1 Zr1 P2 C19 145.2(2) .
Zr2 Zr1 P2 C19 -25.2(2) .
N5 Zr1 P2 C3 179.0(2) .
N6 Zr1 P2 C3 178.8(2) .
N1 Zr1 P2 C3 83.2(2) .
N2 Zr1 P2 C3 -9.8(2) .
C49 Zr1 P2 C3 -103.7(2) .
P1 Zr1 P2 C3 22.8(2) .
Zr2 Zr1 P2 C3 -147.60(18) .
N6 Zr2 P3 C28 52.9(2) .
N5 Zr2 P3 C28 50.87(18) .
N4 Zr2 P3 C28 -42.57(18) .
N3 Zr2 P3 C28 -141.13(19) .
C49 Zr2 P3 C28 130.66(19) .
P4 Zr2 P3 C28 -100.09(17) .
Zr1 Zr2 P3 C28 84.66(16) .
N6 Zr2 P3 C25 163.1(2) .
N5 Zr2 P3 C25 161.0(2) .
N4 Zr2 P3 C25 67.6(2) .
N3 Zr2 P3 C25 -31.0(2) .
C49 Zr2 P3 C25 -119.2(2) .
P4 Zr2 P3 C25 10.1(2) .
Zr1 Zr2 P3 C25 -165.17(17) .
N6 Zr2 P3 C37 -78.5(2) .
N5 Zr2 P3 C37 -80.5(2) .
N4 Zr2 P3 C37 -174.0(2) .
N3 Zr2 P3 C37 87.5(2) .
C49 Zr2 P3 C37 -0.7(2) .
P4 Zr2 P3 C37 128.5(2) .
Zr1 Zr2 P3 C37 -46.7(2) .
N6 Zr2 P4 C26 120.64(19) .
N5 Zr2 P4 C26 134.4(2) .
N4 Zr2 P4 C26 -135.69(19) .
N3 Zr2 P4 C26 -38.2(2) .
C49 Zr2 P4 C26 44.1(2) .
P3 Zr2 P4 C26 -80.96(18) .
Zr1 Zr2 P4 C26 93.89(17) .
N6 Zr2 P4 C27 -129.37(18) .
N5 Zr2 P4 C27 -115.60(19) .
N4 Zr2 P4 C27 -25.70(18) .
N3 Zr2 P4 C27 71.74(19) .
C49 Zr2 P4 C27 154.06(19) .
P3 Zr2 P4 C27 29.03(18) .
Zr1 Zr2 P4 C27 -156.12(16) .
N6 Zr2 P4 C43 -11.5(2) .
N5 Zr2 P4 C43 2.2(3) .
N4 Zr2 P4 C43 92.1(2) .
N3 Zr2 P4 C43 -170.4(3) .
C49 Zr2 P4 C43 -88.1(3) .
P3 Zr2 P4 C43 146.9(2) .
Zr1 Zr2 P4 C43 -38.3(2) .
C5 Si1 N1 Si2A 81.8(3) .
C6 Si1 N1 Si2A -39.0(4) .
C1 Si1 N1 Si2A -155.0(2) .
C5 Si1 N1 Zr1 -90.9(3) .
C6 Si1 N1 Zr1 148.3(3) .
C1 Si1 N1 Zr1 32.3(3) .
C7 Si2A N1 Si1 -53.7(3) .
C8 Si2A N1 Si1 68.9(3) .
C2 Si2A N1 Si1 -173.8(2) .
C7 Si2A N1 Zr1 118.1(3) .
C8 Si2A N1 Zr1 -119.3(3) .
C2 Si2A N1 Zr1 -2.0(3) .
N5 Zr1 N1 Si1 67.4(2) .
N6 Zr1 N1 Si1 106.8(2) .
N2 Zr1 N1 Si1 -86.7(2) .
C49 Zr1 N1 Si1 162.9(4) .
P2 Zr1 N1 Si1 -170.2(2) .
P1 Zr1 N1 Si1 -12.21(19) .
Zr2 Zr1 N1 Si1 94.1(2) .
N5 Zr1 N1 Si2A -104.5(2) .
N6 Zr1 N1 Si2A -65.1(2) .
N2 Zr1 N1 Si2A 101.5(2) .
C49 Zr1 N1 Si2A -9.0(7) .
P2 Zr1 N1 Si2A 18.0(2) .
P1 Zr1 N1 Si2A 176.0(2) .
Zr2 Zr1 N1 Si2A -77.7(3) .
C9 Si3 N2 Si4 -73.3(3) .
C10 Si3 N2 Si4 46.7(3) .
C3 Si3 N2 Si4 163.4(2) .
C9 Si3 N2 Zr1 97.8(3) .
C10 Si3 N2 Zr1 -142.2(3) .
C3 Si3 N2 Zr1 -25.5(3) .
C12 Si4 N2 Si3 -84.9(3) .
C4 Si4 N2 Si3 155.7(2) .
C11 Si4 N2 Si3 38.4(3) .
C12 Si4 N2 Zr1 104.8(3) .
C4 Si4 N2 Zr1 -14.5(3) .
C11 Si4 N2 Zr1 -131.9(3) .
N5 Zr1 N2 Si3 -174.88(19) .
N6 Zr1 N2 Si3 56.2(6) .
N1 Zr1 N2 Si3 -58.0(2) .
C49 Zr1 N2 Si3 107.6(2) .
P2 Zr1 N2 Si3 20.43(19) .
P1 Zr1 N2 Si3 -145.7(2) .
Zr2 Zr1 N2 Si3 121.09(17) .
N5 Zr1 N2 Si4 -5.1(4) .
N6 Zr1 N2 Si4 -134.0(4) .
N1 Zr1 N2 Si4 111.9(2) .
C49 Zr1 N2 Si4 -82.6(3) .
P2 Zr1 N2 Si4 -169.7(2) .
P1 Zr1 N2 Si4 24.2(2) .
Zr2 Zr1 N2 Si4 -69.1(3) .
C29 Si5 N3 Si6 66.4(3) .
C25 Si5 N3 Si6 -174.2(2) .
C30 Si5 N3 Si6 -58.5(3) .
C29 Si5 N3 Zr2 -107.0(3) .
C25 Si5 N3 Zr2 12.5(3) .
C30 Si5 N3 Zr2 128.1(3) .
C31 Si6 N3 Si5 -85.8(3) .
C32 Si6 N3 Si5 36.5(4) .
C26 Si6 N3 Si5 153.8(2) .
C31 Si6 N3 Zr2 87.4(3) .
C32 Si6 N3 Zr2 -150.3(3) .
C26 Si6 N3 Zr2 -33.0(3) .
N6 Zr2 N3 Si5 167.60(19) .
N5 Zr2 N3 Si5 54.9(5) .
N4 Zr2 N3 Si5 -62.7(2) .
C49 Zr2 N3 Si5 103.4(2) .
P3 Zr2 N3 Si5 10.8(2) .
P4 Zr2 N3 Si5 -146.1(2) .
Zr1 Zr2 N3 Si5 105.7(2) .
N6 Zr2 N3 Si6 -5.4(4) .
N5 Zr2 N3 Si6 -118.1(4) .
N4 Zr2 N3 Si6 124.3(2) .
C49 Zr2 N3 Si6 -69.6(2) .
P3 Zr2 N3 Si6 -162.2(2) .
P4 Zr2 N3 Si6 40.9(2) .
Zr1 Zr2 N3 Si6 -67.2(3) .
C34 Si7 N4 Si8 60.9(3) .
C33 Si7 N4 Si8 -62.2(3) .
C27 Si7 N4 Si8 -177.0(2) .
C34 Si7 N4 Zr2 -116.9(2) .
C33 Si7 N4 Zr2 120.0(3) .
C27 Si7 N4 Zr2 5.3(3) .
C35 Si8 N4 Si7 -89.1(3) .
C36 Si8 N4 Si7 32.2(4) .
C28 Si8 N4 Si7 148.5(2) .
C35 Si8 N4 Zr2 88.7(3) .
C36 Si8 N4 Zr2 -150.1(3) .
C28 Si8 N4 Zr2 -33.7(3) .
N6 Zr2 N4 Si7 96.8(2) .
N5 Zr2 N4 Si7 135.3(2) .
N3 Zr2 N4 Si7 -60.0(2) .
C49 Zr2 N4 Si7 -166.9(4) .
P3 Zr2 N4 Si7 -138.9(2) .
P4 Zr2 N4 Si7 12.23(18) .
Zr1 Zr2 N4 Si7 130.40(15) .
N6 Zr2 N4 Si8 -80.9(2) .
N5 Zr2 N4 Si8 -42.4(2) .
N3 Zr2 N4 Si8 122.2(2) .
C49 Zr2 N4 Si8 15.4(6) .
P3 Zr2 N4 Si8 43.35(17) .
P4 Zr2 N4 Si8 -165.51(19) .
Zr1 Zr2 N4 Si8 -47.3(2) .
N1 Zr1 N5 N6 83.29(19) .
N2 Zr1 N5 N6 -161.9(2) .
C49 Zr1 N5 N6 -81.19(19) .
P2 Zr1 N5 N6 -0.3(2) .
P1 Zr1 N5 N6 169.53(18) .
Zr2 Zr1 N5 N6 -62.41(17) .
N6 Zr1 N5 Zr2 62.41(17) .
N1 Zr1 N5 Zr2 145.70(13) .
N2 Zr1 N5 Zr2 -99.5(3) .
C49 Zr1 N5 Zr2 -18.78(14) .
P2 Zr1 N5 Zr2 62.09(15) .
P1 Zr1 N5 Zr2 -128.07(12) .
N4 Zr2 N5 N6 -108.0(2) .
N3 Zr2 N5 N6 133.9(4) .
C49 Zr2 N5 N6 84.4(2) .
P3 Zr2 N5 N6 177.42(18) .
P4 Zr2 N5 N6 -21.9(2) .
Zr1 Zr2 N5 N6 65.47(18) .
N6 Zr2 N5 Zr1 -65.47(18) .
N4 Zr2 N5 Zr1 -173.48(14) .
N3 Zr2 N5 Zr1 68.4(5) .
C49 Zr2 N5 Zr1 18.98(14) .
P3 Zr2 N5 Zr1 111.95(12) .
P4 Zr2 N5 Zr1 -87.37(14) .
Zr1 N5 N6 C58 -126.5(3) .
Zr2 N5 N6 C58 118.8(3) .
Zr1 N5 N6 Zr2 114.65(11) .
Zr2 N5 N6 Zr1 -114.65(11) .
N5 Zr2 N6 C58 -113.4(4) .
N4 Zr2 N6 C58 -35.9(3) .
N3 Zr2 N6 C58 92.2(4) .
C49 Zr2 N6 C58 158.8(3) .
P3 Zr2 N6 C58 -116.6(3) .
P4 Zr2 N6 C58 48.4(3) .
Zr1 Zr2 N6 C58 -172.3(4) .
N4 Zr2 N6 N5 77.5(2) .
N3 Zr2 N6 N5 -154.4(2) .
C49 Zr2 N6 N5 -87.8(2) .
P3 Zr2 N6 N5 -3.2(2) .
P4 Zr2 N6 N5 161.75(18) .
Zr1 Zr2 N6 N5 -58.87(17) .
N5 Zr2 N6 Zr1 58.87(17) .
N4 Zr2 N6 Zr1 136.32(13) .
N3 Zr2 N6 Zr1 -95.5(3) .
C49 Zr2 N6 Zr1 -28.94(14) .
P3 Zr2 N6 Zr1 55.68(16) .
P4 Zr2 N6 Zr1 -139.38(11) .
N5 Zr1 N6 C58 109.3(4) .
N1 Zr1 N6 C58 7.1(4) .
N2 Zr1 N6 C58 -106.7(6) .
C49 Zr1 N6 C58 -159.8(4) .
P2 Zr1 N6 C58 -71.0(4) .
P1 Zr1 N6 C58 97.5(4) .
Zr2 Zr1 N6 C58 171.3(4) .
N1 Zr1 N6 N5 -102.15(19) .
N2 Zr1 N6 N5 144.0(5) .
C49 Zr1 N6 N5 90.9(2) .
P2 Zr1 N6 N5 179.73(17) .
P1 Zr1 N6 N5 -11.8(2) .
Zr2 Zr1 N6 N5 62.03(17) .
N5 Zr1 N6 Zr2 -62.03(17) .
N1 Zr1 N6 Zr2 -164.18(13) .
N2 Zr1 N6 Zr2 82.0(5) .
C49 Zr1 N6 Zr2 28.87(14) .
P2 Zr1 N6 Zr2 117.70(11) .
P1 Zr1 N6 Zr2 -73.85(13) .
C4 P1 C1 Si1 143.0(3) .
C13 P1 C1 Si1 -105.3(3) .
Zr1 P1 C1 Si1 31.2(3) .
N1 Si1 C1 P1 -44.8(3) .
C5 Si1 C1 P1 79.3(3) .
C6 Si1 C1 P1 -168.9(3) .
C19 P2 C2 Si2A 177.5(2) .
C3 P2 C2 Si2A -73.1(3) .
Zr1 P2 C2 Si2A 35.5(3) .
N1 Si2A C2 P2 -25.9(3) .
C7 Si2A C2 P2 -150.3(3) .
C8 Si2A C2 P2 99.4(3) .
C2 P2 C3 Si3 108.0(3) .
C19 P2 C3 Si3 -141.0(3) .
Zr1 P2 C3 Si3 -0.4(3) .
N2 Si3 C3 P2 15.1(4) .
C9 Si3 C3 P2 -112.1(3) .
C10 Si3 C3 P2 137.6(3) .
C13 P1 C4 Si4 176.1(2) .
C1 P1 C4 Si4 -73.8(3) .
Zr1 P1 C4 Si4 28.3(3) .
N2 Si4 C4 P1 -13.1(3) .
C12 Si4 C4 P1 -138.5(2) .
C11 Si4 C4 P1 111.0(3) .
C4 P1 C13 C18 157.7(4) .
C1 P1 C13 C18 46.2(4) .
Zr1 P1 C13 C18 -65.4(4) .
C4 P1 C13 C14 -24.2(4) .
C1 P1 C13 C14 -135.6(4) .
Zr1 P1 C13 C14 112.8(3) .
C18 C13 C14 C15 1.0(7) .
P1 C13 C14 C15 -177.3(4) .
C13 C14 C15 C16 -0.9(7) .
C14 C15 C16 C17 0.3(8) .
C15 C16 C17 C18 0.1(8) .
C14 C13 C18 C17 -0.5(7) .
P1 C13 C18 C17 177.7(4) .
C16 C17 C18 C13 0.0(7) .
C2 P2 C19 C24 -157.0(4) .
C3 P2 C19 C24 90.4(4) .
Zr1 P2 C19 C24 -32.0(5) .
C2 P2 C19 C20 26.7(4) .
C3 P2 C19 C20 -85.8(4) .
Zr1 P2 C19 C20 151.7(3) .
C24 C19 C20 C21 -1.2(7) .
P2 C19 C20 C21 175.1(4) .
C19 C20 C21 C22 0.6(8) .
C20 C21 C22 C23 0.3(9) .
C21 C22 C23 C24 -0.6(9) .
C22 C23 C24 C19 -0.1(8) .
C20 C19 C24 C23 1.0(7) .
P2 C19 C24 C23 -175.4(4) .
C28 P3 C25 Si5 153.0(2) .
C37 P3 C25 Si5 -93.5(3) .
Zr2 P3 C25 Si5 45.4(2) .
N3 Si5 C25 P3 -41.5(3) .
C29 Si5 C25 P3 81.3(3) .
C30 Si5 C25 P3 -165.9(3) .
C27 P4 C26 Si6 -70.4(3) .
C43 P4 C26 Si6 178.5(2) .
Zr2 P4 C26 Si6 32.2(3) .
N3 Si6 C26 P4 -6.2(3) .
C31 Si6 C26 P4 -130.6(3) .
C32 Si6 C26 P4 119.0(3) .
C26 P4 C27 Si7 145.2(3) .
C43 P4 C27 Si7 -103.2(3) .
Zr2 P4 C27 Si7 35.5(3) .
N4 Si7 C27 P4 -31.8(3) .
C34 Si7 C27 P4 91.1(3) .
C33 Si7 C27 P4 -155.5(3) .
C25 P3 C28 Si8 -70.0(3) .
C37 P3 C28 Si8 -179.9(2) .
Zr2 P3 C28 Si8 35.2(2) .
N4 Si8 C28 P3 -9.1(3) .
C35 Si8 C28 P3 -137.4(3) .
C36 Si8 C28 P3 112.3(3) .
C28 P3 C37 C38 -122.1(4) .
C25 P3 C37 C38 125.4(4) .
Zr2 P3 C37 C38 7.9(5) .
C28 P3 C37 C42 58.0(4) .
C25 P3 C37 C42 -54.5(4) .
Zr2 P3 C37 C42 -172.0(3) .
C42 C37 C38 C39 0.5(7) .
P3 C37 C38 C39 -179.4(4) .
C37 C38 C39 C40 -0.5(8) .
C38 C39 C40 C41 0.4(9) .
C39 C40 C41 C42 -0.3(9) .
C40 C41 C42 C37 0.4(8) .
C38 C37 C42 C41 -0.5(8) .
P3 C37 C42 C41 179.4(4) .
C26 P4 C43 C44 136.0(4) .
C27 P4 C43 C44 23.2(5) .
Zr2 P4 C43 C44 -91.5(4) .
C26 P4 C43 C48 -43.1(5) .
C27 P4 C43 C48 -155.8(4) .
Zr2 P4 C43 C48 89.4(4) .
C48 C43 C44 C45 -2.3(8) .
P4 C43 C44 C45 178.7(4) .
C43 C44 C45 C46 0.4(9) .
C44 C45 C46 C47 1.0(9) .
C45 C46 C47 C48 -0.4(10) .
C46 C47 C48 C43 -1.5(9) .
C44 C43 C48 C47 2.8(8) .
P4 C43 C48 C47 -178.1(5) .
N6 Zr2 C49 C50 -169.3(7) .
N5 Zr2 C49 C50 150.5(7) .
N4 Zr2 C49 C50 91.3(8) .
N3 Zr2 C49 C50 -16.4(7) .
P3 Zr2 C49 C50 64.4(7) .
P4 Zr2 C49 C50 -87.8(7) .
Zr1 Zr2 C49 C50 165.9(8) .
N6 Zr2 C49 Zr1 24.84(11) .
N5 Zr2 C49 Zr1 -15.40(11) .
N4 Zr2 C49 Zr1 -74.6(5) .
N3 Zr2 C49 Zr1 177.69(13) .
P3 Zr2 C49 Zr1 -101.51(10) .
P4 Zr2 C49 Zr1 106.36(9) .
N5 Zr1 C49 C50 -155.8(4) .
N6 Zr1 C49 C50 164.0(4) .
N1 Zr1 C49 C50 106.0(6) .
N2 Zr1 C49 C50 -4.2(4) .
P2 Zr1 C49 C50 79.6(4) .
P1 Zr1 C49 C50 -79.2(4) .
Zr2 Zr1 C49 C50 -171.7(5) .
N5 Zr1 C49 Zr2 15.88(12) .
N6 Zr1 C49 Zr2 -24.32(11) .
N1 Zr1 C49 Zr2 -82.3(5) .
N2 Zr1 C49 Zr2 167.43(13) .
P2 Zr1 C49 Zr2 -108.73(10) .
P1 Zr1 C49 Zr2 92.49(10) .
Zr2 C49 C50 C51 -23(12) .
Zr1 C49 C50 C51 140(11) .
C49 C50 C51 C52 163(11) .
C49 C50 C51 C56 -19(11) .
C56 C51 C52 C53 -1.3(8) .
C50 C51 C52 C53 176.6(5) .
C51 C52 C53 C54 -0.9(9) .
C52 C53 C54 C55 2.6(9) .
C52 C53 C54 C57 -179.2(5) .
C53 C54 C55 C56 -1.8(9) .
C57 C54 C55 C56 179.9(5) .
C54 C55 C56 C51 -0.5(8) .
C52 C51 C56 C55 2.1(8) .
C50 C51 C56 C55 -175.8(5) .
N5 N6 C58 C59 -0.6(6) .
Zr2 N6 C58 C59 85.4(5) .
Zr1 N6 C58 C59 -84.4(5) .
N6 C58 C59 C60 -177.7(4) .
C58 C59 C60 C61 175.9(5) .
C58 C59 C60 C65 -3.9(8) .
C65 C60 C61 C62 1.4(9) .
C59 C60 C61 C62 -178.4(5) .
C60 C61 C62 C63 -1.2(10) .
C61 C62 C63 C64 0.9(11) .
C61 C62 C63 C66 176.4(7) .
C62 C63 C64 C65 -0.8(10) .
C66 C63 C64 C65 -176.6(7) .
C63 C64 C65 C60 1.0(10) .
C61 C60 C65 C64 -1.3(8) .
C59 C60 C65 C64 178.5(5) .
C67 C67 C68A C69 168(2) 2_666
