#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:26:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178899 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/28/4112842.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_4112842
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            'C67 H103 N6 P4 Si8 Zr2'
_chemical_formula_weight         1523.59
_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                100.987(7)
_cell_angle_beta                 107.008(6)
_cell_angle_gamma                81.744(7)
_cell_formula_units_Z            2
_cell_length_a                   13.5924(11)
_cell_length_b                   24.6866(19)
_cell_length_c                   12.5430(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      16.2
_cell_measurement_theta_min      11.1
_cell_volume                     3933.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       'scintillation counter'
_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  0.03515
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23796
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        -2.57
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
The scan width was (1.01+0.35tanθ)° with an ω
scan speed of 16° per minute 
(up to 10 scans to achieve I/σ(I) > 40).
Stationary background counts were recorded at each end of the
scan, and the scan time:background time ratio was 2:1.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       prism
_exptl_crystal_F_000             1598
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         22899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                13212
_reflns_number_total             22899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049490bsi20040210_020115_1.cif
_cod_data_source_block           mf305/Zr(PhCCH)
_cod_database_code               4112842
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 0.266707(16) 0.274099(9) 0.383872(18) 0.02859(5) Uani 1 1 d .
Zr2 Zr 0.060797(16) 0.203099(9) 0.226904(18) 0.02828(5) Uani 1 1 d .
P1 P 0.17865(5) 0.35945(3) 0.51693(6) 0.03713(14) Uani 1 1 d .
P2 P 0.42578(5) 0.22052(3) 0.29637(6) 0.03660(14) Uani 1 1 d .
P3 P 0.11429(5) 0.10049(3) 0.11421(5) 0.03575(14) Uani 1 1 d .
P4 P -0.09794(5) 0.28114(3) 0.25827(6) 0.03911(15) Uani 1 1 d .
Si1 Si 0.36336(6) 0.28972(3) 0.66410(6) 0.04227(17) Uani 1 1 d .
Si2 Si 0.28337(6) 0.42017(3) 0.39952(7) 0.04302(17) Uani 1 1 d .
Si3 Si 0.46489(6) 0.34759(3) 0.37697(7) 0.04676(18) Uani 1 1 d .
Si4 Si 0.49448(5) 0.20962(3) 0.54598(6) 0.04044(16) Uani 1 1 d .
Si5 Si 0.00851(6) 0.16856(3) -0.07060(6) 0.04234(17) Uani 1 1 d .
Si6 Si -0.06226(5) 0.09151(3) 0.22287(6) 0.03863(16) Uani 1 1 d .
Si7 Si -0.09217(6) 0.19111(3) 0.39134(6) 0.04098(16) Uani 1 1 d .
Si8 Si -0.16458(6) 0.22916(3) 0.01052(6) 0.04507(18) Uani 1 1 d .
N1 N 0.38743(15) 0.25736(8) 0.53743(16) 0.0354(4) Uani 1 1 d .
N2 N 0.33779(16) 0.35269(8) 0.37992(18) 0.0376(5) Uani 1 1 d .
N3 N -0.03948(16) 0.19768(8) 0.04262(17) 0.0377(5) Uani 1 1 d .
N4 N -0.03894(15) 0.15922(8) 0.28205(16) 0.0336(4) Uani 1 1 d .
N5 N 0.20900(14) 0.19184(8) 0.34653(16) 0.0304(4) Uani 1 1 d .
N6 N 0.14476(14) 0.23509(8) 0.39623(15) 0.0302(4) Uani 1 1 d .
C1 C 0.2893(2) 0.35945(11) 0.6427(2) 0.0440(6) Uani 1 1 d .
H1A H 0.2646 0.3743 0.7086 0.053 Uiso 1 1 calc R
H1B H 0.3367 0.3844 0.6386 0.053 Uiso 1 1 calc R
C2 C 0.1737(2) 0.42337(10) 0.4639(2) 0.0446(6) Uani 1 1 d .
H2A H 0.1784 0.4544 0.5251 0.054 Uiso 1 1 calc R
H2B H 0.1084 0.4290 0.4076 0.054 Uiso 1 1 calc R
C3 C 0.5083(2) 0.27540(11) 0.3116(3) 0.0487(7) Uani 1 1 d .
H3A H 0.5143 0.2776 0.2374 0.058 Uiso 1 1 calc R
H3B H 0.5767 0.2646 0.3572 0.058 Uiso 1 1 calc R
C4 C 0.4933(2) 0.17514(11) 0.3976(2) 0.0439(6) Uani 1 1 d .
H4A H 0.5638 0.1656 0.3927 0.053 Uiso 1 1 calc R
H4B H 0.4597 0.1412 0.3798 0.053 Uiso 1 1 calc R
C5 C 0.4818(3) 0.30688(16) 0.7827(3) 0.0729(10) Uani 1 1 d .
H5A H 0.5233 0.2733 0.8009 0.109 Uiso 1 1 calc R
H5B H 0.4614 0.3265 0.8479 0.109 Uiso 1 1 calc R
H5C H 0.5211 0.3297 0.7599 0.109 Uiso 1 1 calc R
C6 C 0.2933(3) 0.24723(13) 0.7195(3) 0.0623(9) Uani 1 1 d .
H6A H 0.2314 0.2370 0.6626 0.093 Uiso 1 1 calc R
H6B H 0.2754 0.2683 0.7850 0.093 Uiso 1 1 calc R
H6C H 0.3367 0.2144 0.7397 0.093 Uiso 1 1 calc R
C7 C 0.3698(3) 0.47141(12) 0.5003(3) 0.0665(9) Uani 1 1 d .
H7A H 0.3988 0.4581 0.5712 0.100 Uiso 1 1 calc R
H7B H 0.3304 0.5065 0.5118 0.100 Uiso 1 1 calc R
H7C H 0.4245 0.4758 0.4695 0.100 Uiso 1 1 calc R
C8 C 0.2277(3) 0.45255(13) 0.2687(3) 0.0658(9) Uani 1 1 d .
H8A H 0.2808 0.4527 0.2325 0.099 Uiso 1 1 calc R
H8B H 0.2001 0.4900 0.2883 0.099 Uiso 1 1 calc R
H8C H 0.1735 0.4317 0.2181 0.099 Uiso 1 1 calc R
C9 C 0.5588(2) 0.36569(14) 0.5185(3) 0.0711(10) Uani 1 1 d .
H9A H 0.5542 0.4052 0.5406 0.107 Uiso 1 1 calc R
H9B H 0.6276 0.3525 0.5140 0.107 Uiso 1 1 calc R
H9C H 0.5425 0.3487 0.5732 0.107 Uiso 1 1 calc R
C10 C 0.4912(3) 0.39348(13) 0.2866(3) 0.0717(10) Uani 1 1 d .
H10A H 0.4501 0.3844 0.2102 0.108 Uiso 1 1 calc R
H10B H 0.5631 0.3879 0.2887 0.108 Uiso 1 1 calc R
H10C H 0.4739 0.4315 0.3147 0.108 Uiso 1 1 calc R
C11 C 0.6258(2) 0.23624(14) 0.6061(3) 0.0587(8) Uani 1 1 d .
H11A H 0.6357 0.2597 0.5579 0.088 Uiso 1 1 calc R
H11B H 0.6782 0.2055 0.6111 0.088 Uiso 1 1 calc R
H11C H 0.6306 0.2571 0.6801 0.088 Uiso 1 1 calc R
C12 C 0.5003(2) 0.15407(12) 0.6314(3) 0.0558(8) Uani 1 1 d .
H12A H 0.5110 0.1701 0.7094 0.084 Uiso 1 1 calc R
H12B H 0.5563 0.1266 0.6233 0.084 Uiso 1 1 calc R
H12C H 0.4365 0.1371 0.6052 0.084 Uiso 1 1 calc R
C13 C 0.0660(2) 0.36750(11) 0.5715(2) 0.0405(6) Uani 1 1 d .
C14 C 0.0581(2) 0.33326(14) 0.6433(3) 0.0585(8) Uani 1 1 d .
H14 H 0.1112 0.3058 0.6642 0.070 Uiso 1 1 calc R
C15 C -0.0277(3) 0.33898(16) 0.6850(3) 0.0709(10) Uani 1 1 d .
H15 H -0.0306 0.3162 0.7349 0.085 Uiso 1 1 calc R
C16 C -0.1081(3) 0.37828(16) 0.6525(3) 0.0717(10) Uani 1 1 d .
H16 H -0.1660 0.3819 0.6793 0.086 Uiso 1 1 calc R
C17 C -0.1021(3) 0.41163(15) 0.5810(3) 0.0720(10) Uani 1 1 d .
H17 H -0.1564 0.4383 0.5589 0.086 Uiso 1 1 calc R
C18 C -0.0163(2) 0.40674(13) 0.5404(3) 0.0570(8) Uani 1 1 d .
H18 H -0.0138 0.4302 0.4915 0.068 Uiso 1 1 calc R
C19 C 0.4278(2) 0.18081(11) 0.1580(2) 0.0414(6) Uani 1 1 d .
C20 C 0.3496(2) 0.19134(12) 0.0634(2) 0.0504(7) Uani 1 1 d .
H20 H 0.2943 0.2172 0.0711 0.060 Uiso 1 1 calc R
C21 C 0.3526(3) 0.16361(14) -0.0438(3) 0.0604(8) Uani 1 1 d .
H21 H 0.2993 0.1709 -0.1068 0.072 Uiso 1 1 calc R
C22 C 0.4337(3) 0.12589(16) -0.0557(3) 0.0701(10) Uani 1 1 d .
H22 H 0.4365 0.1080 -0.1272 0.084 Uiso 1 1 calc R
C23 C 0.5118(3) 0.11405(16) 0.0380(3) 0.0742(11) Uani 1 1 d .
H23 H 0.5662 0.0876 0.0297 0.089 Uiso 1 1 calc R
C24 C 0.5090(2) 0.14153(13) 0.1438(3) 0.0570(8) Uani 1 1 d .
H24 H 0.5622 0.1337 0.2065 0.068 Uiso 1 1 calc R
C25 C 0.1113(2) 0.11044(12) -0.0262(2) 0.0498(7) Uani 1 1 d .
H25A H 0.0957 0.0765 -0.0789 0.060 Uiso 1 1 calc R
H25B H 0.1782 0.1198 -0.0263 0.060 Uiso 1 1 calc R
C26 C -0.00231(19) 0.06913(10) 0.1021(2) 0.0401(6) Uani 1 1 d .
H26A H 0.0137 0.0292 0.0939 0.048 Uiso 1 1 calc R
H26B H -0.0533 0.0774 0.0335 0.048 Uiso 1 1 calc R
C27 C -0.1183(2) 0.26817(11) 0.3863(2) 0.0479(7) Uani 1 1 d .
H27A H -0.1888 0.2806 0.3882 0.058 Uiso 1 1 calc R
H27B H -0.0721 0.2883 0.4513 0.058 Uiso 1 1 calc R
C28 C -0.20447(19) 0.25336(12) 0.1443(2) 0.0468(6) Uani 1 1 d .
H28A H -0.2620 0.2818 0.1315 0.056 Uiso 1 1 calc R
H28B H -0.2273 0.2226 0.1657 0.056 Uiso 1 1 calc R
C29 C -0.0852(3) 0.13461(15) -0.1990(2) 0.0674(9) Uani 1 1 d .
H29A H -0.1198 0.1088 -0.1777 0.101 Uiso 1 1 calc R
H29B H -0.0486 0.1152 -0.2520 0.101 Uiso 1 1 calc R
H29C H -0.1352 0.1623 -0.2332 0.101 Uiso 1 1 calc R
C30 C 0.0682(3) 0.21714(13) -0.1247(2) 0.0593(8) Uani 1 1 d .
H30A H 0.0189 0.2481 -0.1446 0.089 Uiso 1 1 calc R
H30B H 0.0887 0.1982 -0.1902 0.089 Uiso 1 1 calc R
H30C H 0.1276 0.2302 -0.0673 0.089 Uiso 1 1 calc R
C31 C -0.2005(2) 0.07831(13) 0.1523(3) 0.0579(8) Uani 1 1 d .
H31A H -0.2344 0.0759 0.2083 0.087 Uiso 1 1 calc R
H31B H -0.2032 0.0441 0.1005 0.087 Uiso 1 1 calc R
H31C H -0.2347 0.1081 0.1119 0.087 Uiso 1 1 calc R
C32 C -0.0097(3) 0.04390(12) 0.3294(3) 0.0602(8) Uani 1 1 d .
H32A H 0.0617 0.0491 0.3658 0.090 Uiso 1 1 calc R
H32B H -0.0158 0.0062 0.2925 0.090 Uiso 1 1 calc R
H32C H -0.0480 0.0519 0.3847 0.090 Uiso 1 1 calc R
C33 C -0.2208(2) 0.16704(15) 0.3786(3) 0.0689(10) Uani 1 1 d .
H33A H -0.2675 0.1727 0.3068 0.103 Uiso 1 1 calc R
H33B H -0.2485 0.1878 0.4379 0.103 Uiso 1 1 calc R
H33C H -0.2121 0.1283 0.3844 0.103 Uiso 1 1 calc R
C34 C -0.0146(3) 0.18304(14) 0.5374(2) 0.0603(8) Uani 1 1 d .
H34A H 0.0048 0.1444 0.5418 0.091 Uiso 1 1 calc R
H34B H -0.0549 0.1984 0.5892 0.091 Uiso 1 1 calc R
H34C H 0.0465 0.2021 0.5565 0.091 Uiso 1 1 calc R
C35 C -0.2685(2) 0.18371(14) -0.0769(3) 0.0664(9) Uani 1 1 d .
H35A H -0.2737 0.1819 -0.1555 0.100 Uiso 1 1 calc R
H35B H -0.3334 0.1989 -0.0627 0.100 Uiso 1 1 calc R
H35C H -0.2515 0.1471 -0.0572 0.100 Uiso 1 1 calc R
C36 C -0.1792(3) 0.29087(15) -0.0621(3) 0.0740(10) Uani 1 1 d .
H36A H -0.1326 0.3172 -0.0156 0.111 Uiso 1 1 calc R
H36B H -0.2490 0.3077 -0.0746 0.111 Uiso 1 1 calc R
H36C H -0.1634 0.2792 -0.1333 0.111 Uiso 1 1 calc R
C37 C 0.2209(2) 0.04740(10) 0.1523(2) 0.0404(6) Uani 1 1 d .
C38 C 0.2132(2) 0.00390(12) 0.2023(3) 0.0531(7) Uani 1 1 d .
H38 H 0.1509 0.0004 0.2160 0.064 Uiso 1 1 calc R
C39 C 0.2969(3) -0.03508(12) 0.2330(3) 0.0612(8) Uani 1 1 d .
H39 H 0.2898 -0.0646 0.2658 0.073 Uiso 1 1 calc R
C40 C 0.3888(3) -0.03020(13) 0.2154(3) 0.0634(9) Uani 1 1 d .
H40 H 0.4449 -0.0560 0.2366 0.076 Uiso 1 1 calc R
C41 C 0.3985(2) 0.01321(14) 0.1658(3) 0.0699(10) Uani 1 1 d .
H41 H 0.4613 0.0168 0.1534 0.084 Uiso 1 1 calc R
C42 C 0.3147(2) 0.05151(12) 0.1343(3) 0.0564(8) Uani 1 1 d .
H42 H 0.3218 0.0806 0.1004 0.068 Uiso 1 1 calc R
C43 C -0.1225(2) 0.35548(11) 0.2567(2) 0.0454(6) Uani 1 1 d .
C44 C -0.0543(2) 0.38445(12) 0.2328(3) 0.0573(8) Uani 1 1 d .
H44 H 0.0060 0.3658 0.2181 0.069 Uiso 1 1 calc R
C45 C -0.0741(3) 0.44122(14) 0.2303(3) 0.0753(10) Uani 1 1 d .
H45 H -0.0282 0.4602 0.2124 0.090 Uiso 1 1 calc R
C46 C -0.1627(3) 0.46901(14) 0.2546(3) 0.0772(11) Uani 1 1 d .
H46 H -0.1757 0.5071 0.2550 0.093 Uiso 1 1 calc R
C47 C -0.2306(3) 0.44078(15) 0.2779(3) 0.0794(11) Uani 1 1 d .
H47 H -0.2904 0.4597 0.2934 0.095 Uiso 1 1 calc R
C48 C -0.2119(3) 0.38445(13) 0.2788(3) 0.0658(9) Uani 1 1 d .
H48 H -0.2595 0.3656 0.2942 0.079 Uiso 1 1 calc R
C49 C 0.24613(18) 0.14373(10) 0.3972(2) 0.0367(5) Uani 1 1 d .
H49 H 0.2876 0.1171 0.3628 0.044 Uiso 1 1 calc R
C50 C 0.2282(2) 0.13278(11) 0.4879(2) 0.0464(6) Uani 1 1 d .
H50 H 0.1874 0.1598 0.5225 0.056 Uiso 1 1 calc R
C51 C 0.2649(2) 0.08292(12) 0.5411(3) 0.0516(7) Uani 1 1 d .
C52 C 0.3304(3) 0.03985(13) 0.5036(3) 0.0666(9) Uani 1 1 d .
H52 H 0.3531 0.0418 0.4415 0.080 Uiso 1 1 calc R
C53 C 0.3623(3) -0.00629(15) 0.5583(4) 0.0883(13) Uani 1 1 d .
H53 H 0.4063 -0.0349 0.5325 0.106 Uiso 1 1 calc R
C54 C 0.3296(4) -0.00981(17) 0.6495(4) 0.0941(15) Uani 1 1 d .
H54 H 0.3496 -0.0412 0.6845 0.113 Uiso 1 1 calc R
C55 C 0.2676(4) 0.0327(2) 0.6892(4) 0.0982(15) Uani 1 1 d .
H55 H 0.2474 0.0310 0.7530 0.118 Uiso 1 1 calc R
C56 C 0.2346(3) 0.07856(16) 0.6352(3) 0.0752(10) Uani 1 1 d .
H56 H 0.1912 0.1070 0.6625 0.090 Uiso 1 1 calc R
C57 C 0.15452(19) 0.27145(10) 0.1881(2) 0.0374(5) Uani 1 1 d .
C58 C 0.1616(2) 0.30357(11) 0.1297(2) 0.0449(6) Uani 1 1 d .
C59 C 0.1707(3) 0.34036(13) 0.0573(3) 0.0654(9) Uani 1 1 d .
C60 C 0.0855(4) 0.37424(15) 0.0084(3) 0.0951(15) Uani 1 1 d .
H60 H 0.0213 0.3718 0.0186 0.114 Uiso 1 1 calc R
C61 C 0.0963(6) 0.4117(2) -0.0557(4) 0.145(3) Uani 1 1 d .
H61 H 0.0392 0.4344 -0.0891 0.173 Uiso 1 1 calc R
C62 C 0.1909(8) 0.4153(3) -0.0700(5) 0.170(4) Uani 1 1 d .
H62 H 0.1974 0.4411 -0.1122 0.204 Uiso 1 1 calc R
C63 C 0.2761(6) 0.3821(2) -0.0237(5) 0.145(3) Uani 1 1 d .
H63 H 0.3397 0.3848 -0.0350 0.174 Uiso 1 1 calc R
C64 C 0.2662(4) 0.34355(16) 0.0414(4) 0.0973(15) Uani 1 1 d .
H64 H 0.3233 0.3205 0.0734 0.117 Uiso 1 1 calc R
C65 C 0.5415(11) 0.4802(6) 0.9854(14) 0.350(8) Uiso 1 1 d .
H65A H 0.6043 0.4927 1.0396 0.420 Uiso 1 1 calc R
H65B H 0.5317 0.4458 1.0060 0.420 Uiso 1 1 calc R
C66 C 0.5656(12) 0.4656(6) 0.8932(12) 0.348(8) Uiso 1 1 d .
H66A H 0.5492 0.4980 0.8558 0.418 Uiso 1 1 calc R
H66B H 0.5183 0.4388 0.8476 0.418 Uiso 1 1 calc R
C67 C 0.6680(10) 0.4422(5) 0.8845(10) 0.322(6) Uiso 1 1 d .
H67A H 0.6683 0.4349 0.8067 0.483 Uiso 1 1 calc R
H67B H 0.6858 0.4082 0.9153 0.483 Uiso 1 1 calc R
H67C H 0.7176 0.4680 0.9259 0.483 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'
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
N6 Zr1 N1 101.64(7) . .
N6 Zr1 N5 39.27(7) . .
N1 Zr1 N5 94.83(7) . .
N6 Zr1 N2 150.98(7) . .
N1 Zr1 N2 91.68(8) . .
N5 Zr1 N2 165.30(7) . .
N6 Zr1 C57 80.36(8) . .
N1 Zr1 C57 165.05(8) . .
N5 Zr1 C57 77.25(8) . .
N2 Zr1 C57 93.35(8) . .
N6 Zr1 P2 124.33(5) . .
N1 Zr1 P2 78.14(5) . .
N5 Zr1 P2 85.06(5) . .
N2 Zr1 P2 83.41(5) . .
C57 Zr1 P2 88.46(6) . .
N6 Zr1 P1 80.26(5) . .
N1 Zr1 P1 88.33(5) . .
N5 Zr1 P1 118.85(5) . .
N2 Zr1 P1 74.43(5) . .
C57 Zr1 P1 106.58(6) . .
P2 Zr1 P1 153.68(2) . .
N6 Zr1 Zr2 37.09(5) . .
N1 Zr1 Zr2 130.74(5) . .
N5 Zr1 Zr2 37.75(5) . .
N2 Zr1 Zr2 137.58(5) . .
C57 Zr1 Zr2 45.81(6) . .
P2 Zr1 Zr2 102.866(17) . .
P1 Zr1 Zr2 103.064(17) . .
N5 Zr2 N6 39.25(7) . .
N5 Zr2 N4 103.81(7) . .
N6 Zr2 N4 93.90(7) . .
N5 Zr2 N3 149.94(7) . .
N6 Zr2 N3 162.25(7) . .
N4 Zr2 N3 95.35(7) . .
N5 Zr2 C57 78.78(8) . .
N6 Zr2 C57 79.79(8) . .
N4 Zr2 C57 166.64(8) . .
N3 Zr2 C57 87.91(8) . .
N5 Zr2 P4 125.96(5) . .
N6 Zr2 P4 86.74(5) . .
N4 Zr2 P4 75.56(5) . .
N3 Zr2 P4 80.95(5) . .
C57 Zr2 P4 92.23(6) . .
N5 Zr2 P3 85.66(5) . .
N6 Zr2 P3 123.03(5) . .
N4 Zr2 P3 85.29(5) . .
N3 Zr2 P3 72.91(5) . .
C57 Zr2 P3 108.03(6) . .
P4 Zr2 P3 145.88(2) . .
N5 Zr2 Zr1 38.81(5) . .
N6 Zr2 Zr1 35.80(5) . .
N4 Zr2 Zr1 129.38(5) . .
N3 Zr2 Zr1 134.34(5) . .
C57 Zr2 Zr1 46.48(6) . .
P4 Zr2 Zr1 99.771(18) . .
P3 Zr2 Zr1 114.142(17) . .
C2 P1 C13 104.95(12) . .
C2 P1 C1 106.84(13) . .
C13 P1 C1 104.43(12) . .
C2 P1 Zr1 108.12(9) . .
C13 P1 Zr1 134.24(9) . .
C1 P1 Zr1 95.31(8) . .
C4 P2 C3 107.65(14) . .
C4 P2 C19 105.63(12) . .
C3 P2 C19 102.60(12) . .
C4 P2 Zr1 103.03(9) . .
C3 P2 Zr1 103.75(9) . .
C19 P2 Zr1 132.49(9) . .
C25 P3 C26 107.34(13) . .
C25 P3 C37 105.31(12) . .
C26 P3 C37 105.71(12) . .
C25 P3 Zr2 106.83(9) . .
C26 P3 Zr2 97.01(8) . .
C37 P3 Zr2 132.47(8) . .
C27 P4 C28 105.87(14) . .
C27 P4 C43 107.63(13) . .
C28 P4 C43 103.03(13) . .
C27 P4 Zr2 103.02(9) . .
C28 P4 Zr2 100.30(9) . .
C43 P4 Zr2 134.17(10) . .
N1 Si1 C6 112.63(13) . .
N1 Si1 C5 114.98(13) . .
C6 Si1 C5 105.22(17) . .
N1 Si1 C1 108.56(11) . .
C6 Si1 C1 111.20(14) . .
C5 Si1 C1 103.94(14) . .
N2 Si2 C8 115.77(13) . .
N2 Si2 C7 116.05(13) . .
C8 Si2 C7 104.98(16) . .
N2 Si2 C2 109.64(11) . .
C8 Si2 C2 105.64(14) . .
C7 Si2 C2 103.60(14) . .
N2 Si3 C9 114.34(14) . .
N2 Si3 C10 114.58(14) . .
C9 Si3 C10 104.25(17) . .
N2 Si3 C3 111.62(11) . .
C9 Si3 C3 108.23(14) . .
C10 Si3 C3 102.92(14) . .
N1 Si4 C12 114.77(12) . .
N1 Si4 C11 117.82(13) . .
C12 Si4 C11 103.26(14) . .
N1 Si4 C4 107.78(11) . .
C12 Si4 C4 108.07(13) . .
C11 Si4 C4 104.34(13) . .
N3 Si5 C30 114.99(13) . .
N3 Si5 C29 116.52(13) . .
C30 Si5 C29 104.48(15) . .
N3 Si5 C25 108.43(11) . .
C30 Si5 C25 107.48(14) . .
C29 Si5 C25 104.10(15) . .
N4 Si6 C32 111.24(13) . .
N4 Si6 C31 116.49(12) . .
C32 Si6 C31 107.56(15) . .
N4 Si6 C26 109.68(10) . .
C32 Si6 C26 109.79(13) . .
C31 Si6 C26 101.58(13) . .
N4 Si7 C34 117.09(12) . .
N4 Si7 C33 113.19(13) . .
C34 Si7 C33 104.45(16) . .
N4 Si7 C27 108.97(11) . .
C34 Si7 C27 106.94(14) . .
C33 Si7 C27 105.40(15) . .
N3 Si8 C28 109.27(11) . .
N3 Si8 C36 112.99(14) . .
C28 Si8 C36 107.79(15) . .
N3 Si8 C35 116.50(13) . .
C28 Si8 C35 102.67(14) . .
C36 Si8 C35 106.84(16) . .
Si4 N1 Si1 116.76(11) . .
Si4 N1 Zr1 127.05(11) . .
Si1 N1 Zr1 115.69(10) . .
Si3 N2 Si2 113.45(11) . .
Si3 N2 Zr1 119.21(10) . .
Si2 N2 Zr1 126.69(11) . .
Si5 N3 Si8 116.27(12) . .
Si5 N3 Zr2 122.56(11) . .
Si8 N3 Zr2 120.87(11) . .
Si6 N4 Si7 118.78(11) . .
Si6 N4 Zr2 120.99(10) . .
Si7 N4 Zr2 120.17(10) . .
C49 N5 N6 119.43(18) . .
C49 N5 Zr2 124.37(15) . .
N6 N5 Zr2 70.56(10) . .
C49 N5 Zr1 131.49(15) . .
N6 N5 Zr1 66.24(10) . .
Zr2 N5 Zr1 103.44(8) . .
N5 N6 Zr1 74.49(11) . .
N5 N6 Zr2 70.18(10) . .
Zr1 N6 Zr2 107.11(8) . .
P1 C1 Si1 115.67(14) . .
P1 C1 H1A 108.4 . .
Si1 C1 H1A 108.4 . .
P1 C1 H1B 108.4 . .
Si1 C1 H1B 108.4 . .
H1A C1 H1B 107.4 . .
P1 C2 Si2 109.89(13) . .
P1 C2 H2A 109.7 . .
Si2 C2 H2A 109.7 . .
P1 C2 H2B 109.7 . .
Si2 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
P2 C3 Si3 116.83(14) . .
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 . .
P2 C4 Si4 110.90(13) . .
P2 C4 H4A 109.5 . .
Si4 C4 H4A 109.5 . .
P2 C4 H4B 109.5 . .
Si4 C4 H4B 109.5 . .
H4A C4 H4B 108.0 . .
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 . .
Si2 C7 H7A 109.5 . .
Si2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si2 C8 H8A 109.5 . .
Si2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si2 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 . .
C14 C13 C18 117.3(3) . .
C14 C13 P1 121.0(2) . .
C18 C13 P1 121.8(2) . .
C13 C14 C15 121.3(3) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 120.0(3) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C17 C16 C15 119.3(3) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C16 C17 C18 121.0(3) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C17 C18 C13 121.0(3) . .
C17 C18 H18 119.5 . .
C13 C18 H18 119.5 . .
C20 C19 C24 118.2(3) . .
C20 C19 P2 120.0(2) . .
C24 C19 P2 121.8(2) . .
C19 C20 C21 120.9(3) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C22 C21 C20 119.8(3) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C23 120.2(3) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 119.9(3) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C19 120.9(3) . .
C23 C24 H24 119.5 . .
C19 C24 H24 119.5 . .
P3 C25 Si5 108.93(14) . .
P3 C25 H25A 109.9 . .
Si5 C25 H25A 109.9 . .
P3 C25 H25B 109.9 . .
Si5 C25 H25B 109.9 . .
H25A C25 H25B 108.3 . .
P3 C26 Si6 116.13(13) . .
P3 C26 H26A 108.3 . .
Si6 C26 H26A 108.3 . .
P3 C26 H26B 108.3 . .
Si6 C26 H26B 108.3 . .
H26A C26 H26B 107.4 . .
P4 C27 Si7 108.74(14) . .
P4 C27 H27A 109.9 . .
Si7 C27 H27A 109.9 . .
P4 C27 H27B 109.9 . .
Si7 C27 H27B 109.9 . .
H27A C27 H27B 108.3 . .
P4 C28 Si8 111.07(14) . .
P4 C28 H28A 109.4 . .
Si8 C28 H28A 109.4 . .
P4 C28 H28B 109.4 . .
Si8 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
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 117.7(3) . .
C38 C37 P3 122.7(2) . .
C42 C37 P3 119.5(2) . .
C37 C38 C39 121.2(3) . .
C37 C38 H38 119.4 . .
C39 C38 H38 119.4 . .
C40 C39 C38 120.2(3) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C39 C40 C41 119.6(3) . .
C39 C40 H40 120.2 . .
C41 C40 H40 120.2 . .
C40 C41 C42 119.9(3) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C37 C42 C41 121.3(3) . .
C37 C42 H42 119.4 . .
C41 C42 H42 119.4 . .
C44 C43 C48 118.2(3) . .
C44 C43 P4 121.3(2) . .
C48 C43 P4 120.4(2) . .
C43 C44 C45 121.1(3) . .
C43 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
C46 C45 C44 119.3(4) . .
C46 C45 H45 120.3 . .
C44 C45 H45 120.3 . .
C47 C46 C45 120.0(3) . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C46 C47 C48 120.7(3) . .
C46 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C47 C48 C43 120.6(3) . .
C47 C48 H48 119.7 . .
C43 C48 H48 119.7 . .
C50 C49 N5 126.8(2) . .
C50 C49 H49 116.6 . .
N5 C49 H49 116.6 . .
C49 C50 C51 127.6(3) . .
C49 C50 H50 116.2 . .
C51 C50 H50 116.2 . .
C56 C51 C52 117.6(3) . .
C56 C51 C50 118.8(3) . .
C52 C51 C50 123.6(3) . .
C51 C52 C53 120.6(4) . .
C51 C52 H52 119.7 . .
C53 C52 H52 119.7 . .
C54 C53 C52 120.4(4) . .
C54 C53 H53 119.8 . .
C52 C53 H53 119.8 . .
C55 C54 C53 119.8(4) . .
C55 C54 H54 120.1 . .
C53 C54 H54 120.1 . .
C54 C55 C56 120.4(4) . .
C54 C55 H55 119.8 . .
C56 C55 H55 119.8 . .
C55 C56 C51 121.2(4) . .
C55 C56 H56 119.4 . .
C51 C56 H56 119.4 . .
C58 C57 Zr2 150.7(2) . .
C58 C57 Zr1 120.8(2) . .
Zr2 C57 Zr1 87.72(8) . .
C57 C58 C59 178.1(3) . .
C64 C59 C60 120.2(4) . .
C64 C59 C58 119.6(4) . .
C60 C59 C58 120.1(4) . .
C61 C60 C59 119.8(5) . .
C61 C60 H60 120.1 . .
C59 C60 H60 120.1 . .
C62 C61 C60 119.9(6) . .
C62 C61 H61 120.0 . .
C60 C61 H61 120.0 . .
C63 C62 C61 121.6(5) . .
C63 C62 H62 119.2 . .
C61 C62 H62 119.2 . .
C62 C63 C64 119.1(6) . .
C62 C63 H63 120.4 . .
C64 C63 H63 120.4 . .
C59 C64 C63 119.4(5) . .
C59 C64 H64 120.3 . .
C63 C64 H64 120.3 . .
C66 C65 C65 131(2) . 2_667
C66 C65 H65A 104.6 . .
C65 C65 H65A 104.5 2_667 .
C66 C65 H65B 104.5 . .
C65 C65 H65B 104.5 2_667 .
H65A C65 H65B 105.7 . .
C65 C66 C67 124.3(17) . .
C65 C66 H66A 106.3 . .
C67 C66 H66A 106.3 . .
C65 C66 H66B 106.2 . .
C67 C66 H66B 106.3 . .
H66A C66 H66B 106.4 . .
C66 C67 H67A 109.4 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 N6 2.0892(19) .
Zr1 N1 2.1984(19) .
Zr1 N5 2.1996(19) .
Zr1 N2 2.3029(19) .
Zr1 C57 2.477(2) .
Zr1 P2 2.7645(7) .
Zr1 P1 2.7860(7) .
Zr1 Zr2 3.4134(4) .
Zr2 N5 2.1486(18) .
Zr2 N6 2.1537(19) .
Zr2 N4 2.1783(19) .
Zr2 N3 2.304(2) .
Zr2 C57 2.449(3) .
Zr2 P4 2.7450(7) .
Zr2 P3 2.7659(7) .
P1 C2 1.811(3) .
P1 C13 1.824(3) .
P1 C1 1.834(3) .
P2 C4 1.810(3) .
P2 C3 1.828(3) .
P2 C19 1.829(3) .
P3 C25 1.812(3) .
P3 C26 1.817(3) .
P3 C37 1.826(3) .
P4 C27 1.800(3) .
P4 C28 1.820(3) .
P4 C43 1.820(3) .
Si1 N1 1.736(2) .
Si1 C6 1.856(3) .
Si1 C5 1.881(3) .
Si1 C1 1.889(3) .
Si2 N2 1.726(2) .
Si2 C8 1.872(3) .
Si2 C7 1.878(3) .
Si2 C2 1.878(3) .
Si3 N2 1.725(2) .
Si3 C9 1.875(3) .
Si3 C10 1.882(3) .
Si3 C3 1.903(3) .
Si4 N1 1.727(2) .
Si4 C12 1.874(3) .
Si4 C11 1.884(3) .
Si4 C4 1.890(3) .
Si5 N3 1.725(2) .
Si5 C30 1.862(3) .
Si5 C29 1.874(3) .
Si5 C25 1.896(3) .
Si6 N4 1.729(2) .
Si6 C32 1.864(3) .
Si6 C31 1.874(3) .
Si6 C26 1.880(3) .
Si7 N4 1.740(2) .
Si7 C34 1.859(3) .
Si7 C33 1.880(3) .
Si7 C27 1.894(3) .
Si8 N3 1.731(2) .
Si8 C28 1.877(3) .
Si8 C36 1.878(3) .
Si8 C35 1.881(3) .
N5 C49 1.414(3) .
N5 N6 1.445(2) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.382(4) .
C13 C18 1.385(4) .
C14 C15 1.391(4) .
C14 H14 0.9300 .
C15 C16 1.374(5) .
C15 H15 0.9300 .
C16 C17 1.353(5) .
C16 H16 0.9300 .
C17 C18 1.385(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.381(4) .
C19 C24 1.390(4) .
C20 C21 1.396(4) .
C20 H20 0.9300 .
C21 C22 1.362(4) .
C21 H21 0.9300 .
C22 C23 1.380(5) .
C22 H22 0.9300 .
C23 C24 1.379(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.374(4) .
C37 C42 1.378(4) .
C38 C39 1.393(4) .
C38 H38 0.9300 .
C39 C40 1.356(4) .
C39 H39 0.9300 .
C40 C41 1.377(4) .
C40 H40 0.9300 .
C41 C42 1.385(4) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C44 1.377(4) .
C43 C48 1.392(4) .
C44 C45 1.393(4) .
C44 H44 0.9300 .
C45 C46 1.382(5) .
C45 H45 0.9300 .
C46 C47 1.358(5) .
C46 H46 0.9300 .
C47 C48 1.379(4) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.313(4) .
C49 H49 0.9300 .
C50 C51 1.466(4) .
C50 H50 0.9300 .
C51 C56 1.385(4) .
C51 C52 1.388(4) .
C52 C53 1.392(4) .
C52 H52 0.9300 .
C53 C54 1.364(6) .
C53 H53 0.9300 .
C54 C55 1.361(6) .
C54 H54 0.9300 .
C55 C56 1.381(5) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 C58 1.208(3) .
C58 C59 1.441(4) .
C59 C64 1.385(5) .
C59 C60 1.385(5) .
C60 C61 1.383(6) .
C60 H60 0.9300 .
C61 C62 1.366(10) .
C61 H61 0.9300 .
C62 C63 1.367(10) .
C62 H62 0.9300 .
C63 C64 1.409(6) .
C63 H63 0.9300 .
C64 H64 0.9300 .
C65 C66 1.266(18) .
C65 C65 1.47(2) 2_667
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.455(15) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
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
N6 Zr1 Zr2 N5 -67.15(11) .
N1 Zr1 Zr2 N5 -21.40(10) .
N2 Zr1 Zr2 N5 158.26(11) .
C57 Zr1 Zr2 N5 138.83(11) .
P2 Zr1 Zr2 N5 63.93(8) .
P1 Zr1 Zr2 N5 -120.63(8) .
N1 Zr1 Zr2 N6 45.75(11) .
N5 Zr1 Zr2 N6 67.15(11) .
N2 Zr1 Zr2 N6 -134.60(11) .
C57 Zr1 Zr2 N6 -154.02(11) .
P2 Zr1 Zr2 N6 131.08(8) .
P1 Zr1 Zr2 N6 -53.48(8) .
N6 Zr1 Zr2 N4 -8.99(10) .
N1 Zr1 Zr2 N4 36.76(10) .
N5 Zr1 Zr2 N4 58.15(10) .
N2 Zr1 Zr2 N4 -143.59(10) .
C57 Zr1 Zr2 N4 -163.02(10) .
P2 Zr1 Zr2 N4 122.09(7) .
P1 Zr1 Zr2 N4 -62.48(7) .
N6 Zr1 Zr2 N3 157.15(11) .
N1 Zr1 Zr2 N3 -157.10(10) .
N5 Zr1 Zr2 N3 -135.71(11) .
N2 Zr1 Zr2 N3 22.55(11) .
C57 Zr1 Zr2 N3 3.12(11) .
P2 Zr1 Zr2 N3 -71.77(7) .
P1 Zr1 Zr2 N3 103.66(7) .
N6 Zr1 Zr2 C57 154.02(11) .
N1 Zr1 Zr2 C57 -160.23(11) .
N5 Zr1 Zr2 C57 -138.83(11) .
N2 Zr1 Zr2 C57 19.43(11) .
P2 Zr1 Zr2 C57 -74.90(8) .
P1 Zr1 Zr2 C57 100.54(8) .
N6 Zr1 Zr2 P4 70.29(8) .
N1 Zr1 Zr2 P4 116.04(7) .
N5 Zr1 Zr2 P4 137.44(8) .
N2 Zr1 Zr2 P4 -64.31(8) .
C57 Zr1 Zr2 P4 -83.73(8) .
P2 Zr1 Zr2 P4 -158.63(2) .
P1 Zr1 Zr2 P4 16.81(2) .
N6 Zr1 Zr2 P3 -113.56(8) .
N1 Zr1 Zr2 P3 -67.81(7) .
N5 Zr1 Zr2 P3 -46.41(8) .
N2 Zr1 Zr2 P3 111.84(8) .
C57 Zr1 Zr2 P3 92.42(8) .
P2 Zr1 Zr2 P3 17.52(2) .
P1 Zr1 Zr2 P3 -167.04(2) .
N6 Zr1 P1 C2 -136.34(11) .
N1 Zr1 P1 C2 121.54(11) .
N5 Zr1 P1 C2 -143.86(11) .
N2 Zr1 P1 C2 29.33(11) .
C57 Zr1 P1 C2 -59.54(12) .
P2 Zr1 P1 C2 63.04(11) .
Zr2 Zr1 P1 C2 -106.89(10) .
N6 Zr1 P1 C13 -2.10(13) .
N1 Zr1 P1 C13 -104.22(13) .
N5 Zr1 P1 C13 -9.63(14) .
N2 Zr1 P1 C13 163.57(14) .
C57 Zr1 P1 C13 74.70(14) .
P2 Zr1 P1 C13 -162.73(12) .
Zr2 Zr1 P1 C13 27.35(13) .
N6 Zr1 P1 C1 113.99(10) .
N1 Zr1 P1 C1 11.88(11) .
N5 Zr1 P1 C1 106.47(11) .
N2 Zr1 P1 C1 -80.33(11) .
C57 Zr1 P1 C1 -169.20(11) .
P2 Zr1 P1 C1 -46.63(11) .
Zr2 Zr1 P1 C1 143.45(9) .
N6 Zr1 P2 C4 -66.45(11) .
N1 Zr1 P2 C4 29.65(11) .
N5 Zr1 P2 C4 -66.35(11) .
N2 Zr1 P2 C4 122.77(11) .
C57 Zr1 P2 C4 -143.68(11) .
P1 Zr1 P2 C4 90.22(10) .
Zr2 Zr1 P2 C4 -99.85(9) .
N6 Zr1 P2 C3 -178.60(12) .
N1 Zr1 P2 C3 -82.50(12) .
N5 Zr1 P2 C3 -178.49(11) .
N2 Zr1 P2 C3 10.62(12) .
C57 Zr1 P2 C3 104.18(12) .
P1 Zr1 P2 C3 -21.93(12) .
Zr2 Zr1 P2 C3 148.00(10) .
N6 Zr1 P2 C19 59.48(14) .
N1 Zr1 P2 C19 155.59(13) .
N5 Zr1 P2 C19 59.59(13) .
N2 Zr1 P2 C19 -111.29(13) .
C57 Zr1 P2 C19 -17.74(13) .
P1 Zr1 P2 C19 -143.85(12) .
Zr2 Zr1 P2 C19 26.09(12) .
N5 Zr2 P3 C25 -121.00(12) .
N6 Zr2 P3 C25 -133.68(12) .
N4 Zr2 P3 C25 134.73(12) .
N3 Zr2 P3 C25 37.65(12) .
C57 Zr2 P3 C25 -44.29(12) .
P4 Zr2 P3 C25 79.31(11) .
Zr1 Zr2 P3 C25 -93.92(10) .
N5 Zr2 P3 C26 128.46(10) .
N6 Zr2 P3 C26 115.78(10) .
N4 Zr2 P3 C26 24.19(10) .
N3 Zr2 P3 C26 -72.89(10) .
C57 Zr2 P3 C26 -154.83(11) .
P4 Zr2 P3 C26 -31.24(10) .
Zr1 Zr2 P3 C26 155.54(9) .
N5 Zr2 P3 C37 9.61(13) .
N6 Zr2 P3 C37 -3.07(14) .
N4 Zr2 P3 C37 -94.66(13) .
N3 Zr2 P3 C37 168.26(13) .
C57 Zr2 P3 C37 86.32(13) .
P4 Zr2 P3 C37 -150.09(12) .
Zr1 Zr2 P3 C37 36.69(12) .
N5 Zr2 P4 C27 -55.57(12) .
N6 Zr2 P4 C27 -53.68(11) .
N4 Zr2 P4 C27 41.19(11) .
N3 Zr2 P4 C27 139.16(11) .
C57 Zr2 P4 C27 -133.32(11) .
P3 Zr2 P4 C27 99.12(11) .
Zr1 Zr2 P4 C27 -87.15(10) .
N5 Zr2 P4 C28 -164.68(11) .
N6 Zr2 P4 C28 -162.79(11) .
N4 Zr2 P4 C28 -67.91(11) .
N3 Zr2 P4 C28 30.05(11) .
C57 Zr2 P4 C28 117.58(11) .
P3 Zr2 P4 C28 -9.99(11) .
Zr1 Zr2 P4 C28 163.74(10) .
N5 Zr2 P4 C43 75.58(14) .
N6 Zr2 P4 C43 77.47(13) .
N4 Zr2 P4 C43 172.35(14) .
N3 Zr2 P4 C43 -89.69(14) .
C57 Zr2 P4 C43 -2.17(14) .
P3 Zr2 P4 C43 -129.73(13) .
Zr1 Zr2 P4 C43 44.00(13) .
C12 Si4 N1 Si1 53.04(18) .
C11 Si4 N1 Si1 -68.90(18) .
C4 Si4 N1 Si1 173.50(13) .
C12 Si4 N1 Zr1 -118.40(15) .
C11 Si4 N1 Zr1 119.65(16) .
C4 Si4 N1 Zr1 2.05(17) .
C6 Si1 N1 Si4 -82.75(16) .
C5 Si1 N1 Si4 37.8(2) .
C1 Si1 N1 Si4 153.67(13) .
C6 Si1 N1 Zr1 89.68(15) .
C5 Si1 N1 Zr1 -149.80(15) .
C1 Si1 N1 Zr1 -33.91(15) .
N6 Zr1 N1 Si4 104.41(14) .
N5 Zr1 N1 Si4 65.29(14) .
N2 Zr1 N1 Si4 -101.53(14) .
C57 Zr1 N1 Si4 8.1(4) .
P2 Zr1 N1 Si4 -18.62(12) .
P1 Zr1 N1 Si4 -175.90(13) .
Zr2 Zr1 N1 Si4 78.24(14) .
N6 Zr1 N1 Si1 -67.12(12) .
N5 Zr1 N1 Si1 -106.24(11) .
N2 Zr1 N1 Si1 86.95(12) .
C57 Zr1 N1 Si1 -163.4(3) .
P2 Zr1 N1 Si1 169.85(11) .
P1 Zr1 N1 Si1 12.58(10) .
Zr2 Zr1 N1 Si1 -93.28(11) .
C9 Si3 N2 Si2 74.27(17) .
C10 Si3 N2 Si2 -46.00(19) .
C3 Si3 N2 Si2 -162.47(14) .
C9 Si3 N2 Zr1 -97.12(16) .
C10 Si3 N2 Zr1 142.61(15) .
C3 Si3 N2 Zr1 26.14(17) .
C8 Si2 N2 Si3 85.48(18) .
C7 Si2 N2 Si3 -38.26(19) .
C2 Si2 N2 Si3 -155.16(13) .
C8 Si2 N2 Zr1 -103.90(18) .
C7 Si2 N2 Zr1 132.35(16) .
C2 Si2 N2 Zr1 15.45(18) .
N6 Zr1 N2 Si3 174.49(11) .
N1 Zr1 N2 Si3 56.50(13) .
N5 Zr1 N2 Si3 -59.8(3) .
C57 Zr1 N2 Si3 -109.41(13) .
P2 Zr1 N2 Si3 -21.36(11) .
P1 Zr1 N2 Si3 144.30(13) .
Zr2 Zr1 N2 Si3 -123.23(10) .
N6 Zr1 N2 Si2 4.4(2) .
N1 Zr1 N2 Si2 -113.63(14) .
N5 Zr1 N2 Si2 130.0(2) .
C57 Zr1 N2 Si2 80.45(14) .
P2 Zr1 N2 Si2 168.51(14) .
P1 Zr1 N2 Si2 -25.83(12) .
Zr2 Zr1 N2 Si2 66.63(16) .
C30 Si5 N3 Si8 86.12(17) .
C29 Si5 N3 Si8 -36.62(19) .
C25 Si5 N3 Si8 -153.57(14) .
C30 Si5 N3 Zr2 -87.65(16) .
C29 Si5 N3 Zr2 149.61(15) .
C25 Si5 N3 Zr2 32.66(17) .
C28 Si8 N3 Si5 175.98(13) .
C36 Si8 N3 Si5 -64.02(19) .
C35 Si8 N3 Si5 60.26(19) .
C28 Si8 N3 Zr2 -10.14(16) .
C36 Si8 N3 Zr2 109.86(16) .
C35 Si8 N3 Zr2 -125.86(15) .
N5 Zr2 N3 Si5 6.0(2) .
N6 Zr2 N3 Si5 115.1(2) .
N4 Zr2 N3 Si5 -123.80(13) .
C57 Zr2 N3 Si5 69.19(13) .
P4 Zr2 N3 Si5 161.78(13) .
P3 Zr2 N3 Si5 -40.41(11) .
Zr1 Zr2 N3 Si5 66.92(14) .
N5 Zr2 N3 Si8 -167.45(11) .
N6 Zr2 N3 Si8 -58.4(3) .
N4 Zr2 N3 Si8 62.71(13) .
C57 Zr2 N3 Si8 -104.30(13) .
P4 Zr2 N3 Si8 -11.71(11) .
P3 Zr2 N3 Si8 146.11(13) .
Zr1 Zr2 N3 Si8 -106.57(11) .
C32 Si6 N4 Si7 -61.57(17) .
C31 Si6 N4 Si7 62.16(18) .
C26 Si6 N4 Si7 176.77(12) .
C32 Si6 N4 Zr2 115.67(15) .
C31 Si6 N4 Zr2 -120.60(14) .
C26 Si6 N4 Zr2 -5.98(16) .
C34 Si7 N4 Si6 88.78(17) .
C33 Si7 N4 Si6 -32.8(2) .
C27 Si7 N4 Si6 -149.75(13) .
C34 Si7 N4 Zr2 -88.49(16) .
C33 Si7 N4 Zr2 149.90(15) .
C27 Si7 N4 Zr2 32.98(16) .
N5 Zr2 N4 Si6 -95.32(12) .
N6 Zr2 N4 Si6 -133.83(12) .
N3 Zr2 N4 Si6 61.34(12) .
C57 Zr2 N4 Si6 165.0(3) .
P4 Zr2 N4 Si6 140.55(12) .
P3 Zr2 N4 Si6 -10.97(11) .
Zr1 Zr2 N4 Si6 -128.57(9) .
N5 Zr2 N4 Si7 81.88(12) .
N6 Zr2 N4 Si7 43.38(12) .
N3 Zr2 N4 Si7 -121.46(12) .
C57 Zr2 N4 Si7 -17.8(4) .
P4 Zr2 N4 Si7 -42.25(10) .
P3 Zr2 N4 Si7 166.24(11) .
Zr1 Zr2 N4 Si7 48.64(14) .
N6 Zr2 N5 C49 113.0(2) .
N4 Zr2 N5 C49 33.92(19) .
N3 Zr2 N5 C49 -94.1(2) .
C57 Zr2 N5 C49 -159.50(19) .
P4 Zr2 N5 C49 115.94(17) .
P3 Zr2 N5 C49 -50.14(18) .
Zr1 Zr2 N5 C49 171.4(2) .
N4 Zr2 N5 N6 -79.03(11) .
N3 Zr2 N5 N6 152.91(14) .
C57 Zr2 N5 N6 87.54(12) .
P4 Zr2 N5 N6 2.99(13) .
P3 Zr2 N5 N6 -163.10(10) .
Zr1 Zr2 N5 N6 58.42(10) .
N6 Zr2 N5 Zr1 -58.42(10) .
N4 Zr2 N5 Zr1 -137.46(7) .
N3 Zr2 N5 Zr1 94.48(14) .
C57 Zr2 N5 Zr1 29.12(8) .
P4 Zr2 N5 Zr1 -55.44(9) .
P3 Zr2 N5 Zr1 138.48(7) .
N6 Zr1 N5 C49 -109.1(2) .
N1 Zr1 N5 C49 -6.6(2) .
N2 Zr1 N5 C49 109.4(3) .
C57 Zr1 N5 C49 160.6(2) .
P2 Zr1 N5 C49 71.0(2) .
P1 Zr1 N5 C49 -97.4(2) .
Zr2 Zr1 N5 C49 -170.5(2) .
N1 Zr1 N5 N6 102.51(11) .
N2 Zr1 N5 N6 -141.5(3) .
C57 Zr1 N5 N6 -90.32(12) .
P2 Zr1 N5 N6 -179.86(10) .
P1 Zr1 N5 N6 11.76(12) .
Zr2 Zr1 N5 N6 -61.38(10) .
N6 Zr1 N5 Zr2 61.38(10) .
N1 Zr1 N5 Zr2 163.89(8) .
N2 Zr1 N5 Zr2 -80.1(3) .
C57 Zr1 N5 Zr2 -28.94(8) .
P2 Zr1 N5 Zr2 -118.48(7) .
P1 Zr1 N5 Zr2 73.14(8) .
C49 N5 N6 Zr1 125.64(18) .
Zr2 N5 N6 Zr1 -115.13(6) .
C49 N5 N6 Zr2 -119.23(18) .
Zr1 N5 N6 Zr2 115.13(6) .
N1 Zr1 N6 N5 -83.32(11) .
N2 Zr1 N6 N5 161.00(14) .
C57 Zr1 N6 N5 81.60(11) .
P2 Zr1 N6 N5 0.17(12) .
P1 Zr1 N6 N5 -169.57(10) .
Zr2 Zr1 N6 N5 63.03(10) .
N1 Zr1 N6 Zr2 -146.35(8) .
N5 Zr1 N6 Zr2 -63.03(10) .
N2 Zr1 N6 Zr2 97.97(15) .
C57 Zr1 N6 Zr2 18.58(8) .
P2 Zr1 N6 Zr2 -62.86(9) .
P1 Zr1 N6 Zr2 127.41(7) .
N4 Zr2 N6 N5 107.15(11) .
N3 Zr2 N6 N5 -131.5(2) .
C57 Zr2 N6 N5 -84.72(12) .
P4 Zr2 N6 N5 -177.58(10) .
P3 Zr2 N6 N5 20.23(12) .
Zr1 Zr2 N6 N5 -65.90(10) .
N5 Zr2 N6 Zr1 65.90(11) .
N4 Zr2 N6 Zr1 173.04(8) .
N3 Zr2 N6 Zr1 -65.7(3) .
C57 Zr2 N6 Zr1 -18.83(8) .
P4 Zr2 N6 Zr1 -111.68(7) .
P3 Zr2 N6 Zr1 86.13(8) .
C2 P1 C1 Si1 -143.93(15) .
C13 P1 C1 Si1 105.20(16) .
Zr1 P1 C1 Si1 -33.17(15) .
N1 Si1 C1 P1 47.48(18) .
C6 Si1 C1 P1 -76.96(19) .
C5 Si1 C1 P1 170.32(17) .
C13 P1 C2 Si2 -177.94(13) .
C1 P1 C2 Si2 71.55(17) .
Zr1 P1 C2 Si2 -30.03(16) .
N2 Si2 C2 P1 13.93(18) .
C8 Si2 C2 P1 139.34(16) .
C7 Si2 C2 P1 -110.55(17) .
C4 P2 C3 Si3 -108.99(18) .
C19 P2 C3 Si3 139.86(17) .
Zr1 P2 C3 Si3 -0.25(19) .
N2 Si3 C3 P2 -14.8(2) .
C9 Si3 C3 P2 111.9(2) .
C10 Si3 C3 P2 -138.13(19) .
C3 P2 C4 Si4 72.63(16) .
C19 P2 C4 Si4 -178.30(13) .
Zr1 P2 C4 Si4 -36.61(14) .
N1 Si4 C4 P2 26.77(17) .
C12 Si4 C4 P2 151.35(14) .
C11 Si4 C4 P2 -99.23(16) .
C2 P1 C13 C14 -163.7(2) .
C1 P1 C13 C14 -51.5(3) .
Zr1 P1 C13 C14 61.1(3) .
C2 P1 C13 C18 18.3(3) .
C1 P1 C13 C18 130.5(2) .
Zr1 P1 C13 C18 -116.9(2) .
C18 C13 C14 C15 -1.7(5) .
P1 C13 C14 C15 -179.8(3) .
C13 C14 C15 C16 1.8(6) .
C14 C15 C16 C17 -0.9(6) .
C15 C16 C17 C18 0.0(6) .
C16 C17 C18 C13 0.1(6) .
C14 C13 C18 C17 0.7(5) .
P1 C13 C18 C17 178.8(3) .
C4 P2 C19 C20 151.7(2) .
C3 P2 C19 C20 -95.7(2) .
Zr1 P2 C19 C20 26.7(3) .
C4 P2 C19 C24 -31.3(3) .
C3 P2 C19 C24 81.3(3) .
Zr1 P2 C19 C24 -156.3(2) .
C24 C19 C20 C21 -0.6(4) .
P2 C19 C20 C21 176.5(2) .
C19 C20 C21 C22 -0.4(5) .
C20 C21 C22 C23 1.5(6) .
C21 C22 C23 C24 -1.7(6) .
C22 C23 C24 C19 0.7(6) .
C20 C19 C24 C23 0.4(5) .
P2 C19 C24 C23 -176.6(3) .
C26 P3 C25 Si5 71.48(17) .
C37 P3 C25 Si5 -176.22(14) .
Zr2 P3 C25 Si5 -31.71(16) .
N3 Si5 C25 P3 6.02(19) .
C30 Si5 C25 P3 130.90(16) .
C29 Si5 C25 P3 -118.65(17) .
C25 P3 C26 Si6 -144.24(15) .
C37 P3 C26 Si6 103.73(15) .
Zr2 P3 C26 Si6 -34.11(14) .
N4 Si6 C26 P3 31.04(18) .
C32 Si6 C26 P3 -91.48(18) .
C31 Si6 C26 P3 154.88(16) .
C28 P4 C27 Si7 70.85(16) .
C43 P4 C27 Si7 -179.49(14) .
Zr2 P4 C27 Si7 -34.02(15) .
N4 Si7 C27 P4 8.69(18) .
C34 Si7 C27 P4 136.15(16) .
C33 Si7 C27 P4 -113.09(17) .
C27 P4 C28 Si8 -150.23(14) .
C43 P4 C28 Si8 96.87(16) .
Zr2 P4 C28 Si8 -43.39(15) .
N3 Si8 C28 P4 38.81(18) .
C36 Si8 C28 P4 -84.33(18) .
C35 Si8 C28 P4 163.09(16) .
C25 P3 C37 C38 -135.6(2) .
C26 P3 C37 C38 -22.2(3) .
Zr2 P3 C37 C38 93.2(2) .
C25 P3 C37 C42 46.7(3) .
C26 P3 C37 C42 160.2(2) .
Zr2 P3 C37 C42 -84.4(3) .
C42 C37 C38 C39 -0.6(5) .
P3 C37 C38 C39 -178.3(2) .
C37 C38 C39 C40 1.0(5) .
C38 C39 C40 C41 -0.7(5) .
C39 C40 C41 C42 0.0(6) .
C38 C37 C42 C41 -0.1(5) .
P3 C37 C42 C41 177.6(3) .
C40 C41 C42 C37 0.4(6) .
C27 P4 C43 C44 131.8(2) .
C28 P4 C43 C44 -116.6(3) .
Zr2 P4 C43 C44 2.1(3) .
C27 P4 C43 C48 -48.9(3) .
C28 P4 C43 C48 62.7(3) .
Zr2 P4 C43 C48 -178.5(2) .
C48 C43 C44 C45 -0.2(5) .
P4 C43 C44 C45 179.2(3) .
C43 C44 C45 C46 1.4(5) .
C44 C45 C46 C47 -1.6(6) .
C45 C46 C47 C48 0.7(6) .
C46 C47 C48 C43 0.5(6) .
C44 C43 C48 C47 -0.8(5) .
P4 C43 C48 C47 179.9(3) .
N6 N5 C49 C50 0.4(4) .
Zr2 N5 C49 C50 -85.2(3) .
Zr1 N5 C49 C50 83.6(3) .
N5 C49 C50 C51 179.2(2) .
C49 C50 C51 C56 -178.1(3) .
C49 C50 C51 C52 3.2(5) .
C56 C51 C52 C53 1.1(5) .
C50 C51 C52 C53 179.9(3) .
C51 C52 C53 C54 0.0(6) .
C52 C53 C54 C55 -1.8(7) .
C53 C54 C55 C56 2.4(7) .
C54 C55 C56 C51 -1.2(6) .
C52 C51 C56 C55 -0.6(5) .
C50 C51 C56 C55 -179.4(3) .
N5 Zr2 C57 C58 167.8(5) .
N6 Zr2 C57 C58 -152.2(4) .
N4 Zr2 C57 C58 -89.6(5) .
N3 Zr2 C57 C58 14.9(4) .
P4 Zr2 C57 C58 -65.9(4) .
P3 Zr2 C57 C58 86.2(4) .
Zr1 Zr2 C57 C58 -167.3(5) .
N5 Zr2 C57 Zr1 -24.87(7) .
N6 Zr2 C57 Zr1 15.09(7) .
N4 Zr2 C57 Zr1 77.7(3) .
N3 Zr2 C57 Zr1 -177.76(8) .
P4 Zr2 C57 Zr1 101.38(6) .
P3 Zr2 C57 Zr1 -106.50(6) .
N6 Zr1 C57 C58 157.3(2) .
N1 Zr1 C57 C58 -103.7(4) .
N5 Zr1 C57 C58 -162.8(2) .
N2 Zr1 C57 C58 5.8(2) .
P2 Zr1 C57 C58 -77.5(2) .
P1 Zr1 C57 C58 80.6(2) .
Zr2 Zr1 C57 C58 172.8(3) .
N6 Zr1 C57 Zr2 -15.54(7) .
N1 Zr1 C57 Zr2 83.5(3) .
N5 Zr1 C57 Zr2 24.41(7) .
N2 Zr1 C57 Zr2 -167.01(7) .
P2 Zr1 C57 Zr2 109.69(6) .
P1 Zr1 C57 Zr2 -92.26(6) .
Zr2 C57 C58 C59 -73(10) .
Zr1 C57 C58 C59 122(10) .
C57 C58 C59 C64 -68(10) .
C57 C58 C59 C60 115(10) .
C64 C59 C60 C61 -0.6(6) .
C58 C59 C60 C61 176.3(4) .
C59 C60 C61 C62 -0.4(8) .
C60 C61 C62 C63 1.1(10) .
C61 C62 C63 C64 -0.8(10) .
C60 C59 C64 C63 0.9(6) .
C58 C59 C64 C63 -176.1(4) .
C62 C63 C64 C59 -0.2(7) .
C65 C65 C66 C67 157(2) 2_667
