#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307553.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_4307553
loop_
_publ_author_name
'Tamara E. Hanna'
'Ivan Keresztes'
'Emil Lobkovsky'
'Paul J. Chirik'
_publ_section_title
;
Diazene Dehydrogenation Follows H2 Addition to Coordinated Dinitrogen in
anansa-Zirconocene Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1675
_journal_page_last               1683
_journal_paper_doi               10.1021/ic0620539
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C40 H62 N2 Si2 Zr2'
_chemical_formula_sum            'C40 H62 N2 Si2 Zr2'
_chemical_formula_weight         809.54
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.714(5)
_cell_angle_beta                 92.826(5)
_cell_angle_gamma                106.954(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0951(13)
_cell_length_b                   12.6629(17)
_cell_length_c                   15.319(2)
_cell_measurement_reflns_used    6695
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2045.7(5)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38481
_diffrn_reflns_theta_full        31.80
_diffrn_reflns_theta_max         31.80
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.9159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         13747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                10812
_reflns_number_total             13747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0620539si20061026_021501.cif
_cod_data_source_block           th12
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2045.6(5)
_cod_database_code               4307553
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 0.351705(7) 0.774257(7) 0.272969(6) 0.01523(2) Uani 1 1 d . . .
H1M H 0.4900(10) 0.7347(10) 0.2541(8) 0.039(3) Uiso 1 1 d . . .
Zr2 Zr 0.075612(7) 0.452844(7) 0.250742(6) 0.01440(2) Uani 1 1 d . . .
H2M H 0.0034(10) 0.4698(9) 0.3498(8) 0.038(3) Uiso 1 1 d . . .
Si1 Si 0.35589(3) 1.03517(2) 0.31102(2) 0.02711(7) Uani 1 1 d . . .
Si2 Si -0.01481(2) 0.22368(2) 0.11284(2) 0.02348(7) Uani 1 1 d . . .
N1 N 0.18003(7) 0.63443(6) 0.28300(6) 0.02073(19) Uani 1 1 d . . .
N2 N 0.24695(7) 0.59225(6) 0.23741(6) 0.02095(19) Uani 1 1 d . . .
C1 C 0.33292(9) 0.94169(8) 0.20668(7) 0.0229(2) Uani 1 1 d . . .
C2 C 0.22274(9) 0.85340(8) 0.17490(7) 0.0228(2) Uani 1 1 d . . .
H2 H 0.1353(10) 0.8436(9) 0.1909(8) 0.032(3) Uiso 1 1 d . . .
C3 C 0.25721(8) 0.77780(8) 0.11586(6) 0.0204(2) Uani 1 1 d . . .
H3 H 0.1985(9) 0.7109(8) 0.0853(7) 0.021(3) Uiso 1 1 d . . .
C4 C 0.38947(8) 0.81551(7) 0.10977(6) 0.0185(2) Uani 1 1 d . . .
C5 C 0.43472(9) 0.91507(8) 0.16652(6) 0.0213(2) Uani 1 1 d . . .
H5 H 0.5165(9) 0.9579(9) 0.1747(7) 0.023(3) Uiso 1 1 d . . .
C6 C 0.39135(8) 0.93604(8) 0.38531(6) 0.0207(2) Uani 1 1 d . . .
C7 C 0.50525(8) 0.90443(8) 0.38801(7) 0.0235(2) Uani 1 1 d . . .
C8 C 0.48150(9) 0.80045(9) 0.42287(7) 0.0249(2) Uani 1 1 d . . .
C9 C 0.35327(9) 0.76523(8) 0.44104(6) 0.0218(2) Uani 1 1 d . . .
C10 C 0.29655(8) 0.84650(8) 0.41636(6) 0.0197(2) Uani 1 1 d . . .
C11 C -0.06374(8) 0.35292(8) 0.11951(6) 0.0213(2) Uani 1 1 d . . .
C12 C 0.00898(9) 0.45752(8) 0.09552(6) 0.0226(2) Uani 1 1 d . . .
H12 H 0.0730(10) 0.4690(9) 0.0541(8) 0.034(3) Uiso 1 1 d . . .
C13 C -0.03206(8) 0.54183(8) 0.13804(7) 0.0207(2) Uani 1 1 d . . .
H13 H -0.0021(10) 0.6173(9) 0.1322(7) 0.027(3) Uiso 1 1 d . . .
C14 C -0.13035(8) 0.49330(8) 0.19158(6) 0.0187(2) Uani 1 1 d . . .
C15 C -0.14707(8) 0.37773(8) 0.18045(6) 0.0199(2) Uani 1 1 d . . .
H15 H -0.2094(9) 0.3256(8) 0.2083(7) 0.023(3) Uiso 1 1 d . . .
C16 C 0.08989(8) 0.26112(7) 0.21757(6) 0.0185(2) Uani 1 1 d . . .
C17 C 0.21732(8) 0.33430(7) 0.22642(7) 0.0195(2) Uani 1 1 d . . .
C18 C 0.24867(8) 0.37681(7) 0.31586(7) 0.0197(2) Uani 1 1 d . . .
C19 C 0.14180(8) 0.33458(8) 0.36355(6) 0.0195(2) Uani 1 1 d . . .
C20 C 0.04368(8) 0.26518(7) 0.30320(7) 0.0194(2) Uani 1 1 d . . .
C21 C 0.46336(8) 0.76603(8) 0.04612(7) 0.0226(2) Uani 1 1 d . . .
C22 C 0.42045(10) 0.63904(9) 0.04159(8) 0.0328(3) Uani 1 1 d . . .
H22C H 0.4310(11) 0.6159(10) 0.1010(9) 0.047(4) Uiso 1 1 d . . .
H22B H 0.4723(11) 0.6044(10) -0.0001(9) 0.048(4) Uiso 1 1 d . . .
H22A H 0.3350(12) 0.6127(10) 0.0188(9) 0.049(4) Uiso 1 1 d . . .
C23 C 0.43902(11) 0.80181(11) -0.04458(8) 0.0364(3) Uani 1 1 d . . .
H23C H 0.3527(11) 0.7780(10) -0.0616(8) 0.038(3) Uiso 1 1 d . . .
H23A H 0.4658(11) 0.8810(11) -0.0432(9) 0.045(4) Uiso 1 1 d . . .
H23B H 0.4798(13) 0.7700(12) -0.0880(10) 0.061(4) Uiso 1 1 d . . .
C24 C 0.60503(9) 0.80873(10) 0.07344(8) 0.0334(3) Uani 1 1 d . . .
H24B H 0.6388(10) 0.8861(10) 0.0708(8) 0.033(3) Uiso 1 1 d . . .
H24C H 0.6233(9) 0.7950(9) 0.1302(7) 0.024(3) Uiso 1 1 d . . .
H24A H 0.6535(12) 0.7773(11) 0.0359(9) 0.051(4) Uiso 1 1 d . . .
C25 C 0.63497(9) 0.97247(10) 0.36741(8) 0.0370(3) Uani 1 1 d . . .
H25A H 0.6271 1.0307 0.3312 0.056 Uiso 1 1 calc R . .
H25B H 0.6765 0.9244 0.3354 0.056 Uiso 1 1 calc R . .
H25C H 0.6856 1.0065 0.4223 0.056 Uiso 1 1 calc R . .
C26 C 0.57865(10) 0.74393(11) 0.44506(8) 0.0370(3) Uani 1 1 d . . .
H26C H 0.6271(15) 0.7763(14) 0.5010(12) 0.089(6) Uiso 1 1 d . . .
H26B H 0.6358(14) 0.7502(13) 0.4040(11) 0.081(5) Uiso 1 1 d . . .
H26A H 0.5425(17) 0.6665(16) 0.4513(13) 0.103(7) Uiso 1 1 d . . .
C27 C 0.28866(11) 0.66469(9) 0.48524(8) 0.0331(3) Uani 1 1 d . . .
H27C H 0.3430(12) 0.6198(11) 0.4999(9) 0.052(4) Uiso 1 1 d . . .
H27B H 0.2596(11) 0.6897(10) 0.5393(9) 0.044(4) Uiso 1 1 d . . .
H27A H 0.2163(13) 0.6164(12) 0.4492(10) 0.063(4) Uiso 1 1 d . . .
C28 C 0.16039(9) 0.83782(9) 0.42704(7) 0.0273(3) Uani 1 1 d . . .
H28C H 0.1131(11) 0.8465(10) 0.3733(8) 0.043(4) Uiso 1 1 d . . .
H28B H 0.1156(11) 0.7661(11) 0.4411(9) 0.051(4) Uiso 1 1 d . . .
H28A H 0.1492(11) 0.8877(10) 0.4718(9) 0.044(4) Uiso 1 1 d . . .
C29 C 0.48813(13) 1.16501(9) 0.30644(9) 0.0464(4) Uani 1 1 d . . .
H29A H 0.5564 1.1475 0.2757 0.070 Uiso 1 1 calc R . .
H29B H 0.5200 1.1982 0.3663 0.070 Uiso 1 1 calc R . .
H29C H 0.4574 1.2175 0.2749 0.070 Uiso 1 1 calc R . .
C30 C 0.21042(13) 1.07305(11) 0.33386(10) 0.0450(3) Uani 1 1 d . . .
H30C H 0.1292(12) 1.0137(11) 0.3186(9) 0.047(4) Uiso 1 1 d . . .
H30B H 0.1996(14) 1.1239(13) 0.2997(12) 0.080(5) Uiso 1 1 d . . .
H30A H 0.2084(13) 1.0924(12) 0.3962(10) 0.068(5) Uiso 1 1 d . . .
C31 C -0.21145(8) 0.55253(8) 0.24010(7) 0.0223(2) Uani 1 1 d . . .
C32 C -0.13220(11) 0.66714(10) 0.28144(10) 0.0410(3) Uani 1 1 d . . .
H32C H -0.0670(13) 0.6624(12) 0.3220(10) 0.059(4) Uiso 1 1 d . . .
H32B H -0.1020(11) 0.7132(11) 0.2326(9) 0.046(4) Uiso 1 1 d . . .
H32A H -0.1852(12) 0.6994(11) 0.3104(9) 0.052(4) Uiso 1 1 d . . .
C33 C -0.27574(10) 0.48632(10) 0.31307(8) 0.0338(3) Uani 1 1 d . . .
H33C H -0.3219(11) 0.5315(10) 0.3426(8) 0.037(3) Uiso 1 1 d . . .
H33B H -0.2151(11) 0.4756(10) 0.3552(9) 0.042(4) Uiso 1 1 d . . .
H33A H -0.3287(11) 0.4136(11) 0.2903(9) 0.047(4) Uiso 1 1 d . . .
C34 C -0.31366(11) 0.56337(12) 0.17401(9) 0.0432(3) Uani 1 1 d . . .
H34C H -0.2730(12) 0.6099(11) 0.1358(9) 0.052(4) Uiso 1 1 d . . .
H34B H -0.3687(11) 0.6027(10) 0.2045(8) 0.041(4) Uiso 1 1 d . . .
H34A H -0.3628(14) 0.4994(13) 0.1472(11) 0.076(5) Uiso 1 1 d . . .
C35 C 0.30943(9) 0.35770(9) 0.15661(8) 0.0286(3) Uani 1 1 d . . .
H35C H 0.2777(13) 0.3865(12) 0.1029(10) 0.060(4) Uiso 1 1 d . . .
H35B H 0.3299(14) 0.2949(13) 0.1314(11) 0.073(5) Uiso 1 1 d . . .
H35A H 0.3842(14) 0.4152(13) 0.1735(10) 0.073(5) Uiso 1 1 d . . .
C36 C 0.37755(9) 0.44660(9) 0.35356(8) 0.0288(3) Uani 1 1 d . . .
H36C H 0.4395(11) 0.4066(10) 0.3492(9) 0.041(4) Uiso 1 1 d . . .
H36B H 0.3791(13) 0.4620(13) 0.4124(10) 0.068(5) Uiso 1 1 d . . .
H36A H 0.4077(11) 0.5132(11) 0.3247(9) 0.045(4) Uiso 1 1 d . . .
C37 C 0.13566(10) 0.34862(9) 0.46094(7) 0.0294(3) Uani 1 1 d . . .
H37C H 0.2026(12) 0.4031(11) 0.4897(9) 0.053(4) Uiso 1 1 d . . .
H37B H 0.0638(14) 0.3695(12) 0.4766(10) 0.066(5) Uiso 1 1 d . . .
H37A H 0.1342(12) 0.2793(11) 0.4849(9) 0.052(4) Uiso 1 1 d . . .
C38 C -0.08095(9) 0.19759(9) 0.33141(8) 0.0295(3) Uani 1 1 d . . .
H38C H -0.0738(13) 0.1353(12) 0.3479(10) 0.066(5) Uiso 1 1 d . . .
H38B H -0.1015(14) 0.2364(13) 0.3768(10) 0.068(5) Uiso 1 1 d . . .
H38A H -0.1455(13) 0.1698(12) 0.2795(10) 0.060(4) Uiso 1 1 d . . .
C39 C -0.15090(11) 0.09559(10) 0.11155(10) 0.0423(4) Uani 1 1 d . . .
H39C H -0.2100(13) 0.1022(12) 0.1520(10) 0.064(5) Uiso 1 1 d . . .
H39B H -0.1956(13) 0.0730(12) 0.0514(10) 0.058(4) Uiso 1 1 d . . .
H39A H -0.1248(13) 0.0353(12) 0.1236(10) 0.063(5) Uiso 1 1 d . . .
C40 C 0.06733(11) 0.20912(11) 0.01148(8) 0.0399(3) Uani 1 1 d . . .
H40C H 0.1237(12) 0.2762(12) 0.0005(10) 0.058(4) Uiso 1 1 d . . .
H40B H 0.0016(12) 0.1785(11) -0.0394(9) 0.054(4) Uiso 1 1 d . . .
H40A H 0.1165(12) 0.1573(11) 0.0158(8) 0.051(4) Uiso 1 1 d . . .
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'
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
_geom_angle_publ_flag
H1M Zr1 N1 114.7(4) . . ?
H1M Zr1 N2 85.2(4) . . ?
N1 Zr1 N2 32.22(3) . . ?
H1M Zr1 C1 116.8(4) . . ?
N1 Zr1 C1 119.59(3) . . ?
N2 Zr1 C1 130.81(3) . . ?
H1M Zr1 C10 126.0(4) . . ?
N1 Zr1 C10 83.79(3) . . ?
N2 Zr1 C10 112.24(3) . . ?
C1 Zr1 C10 90.41(3) . . ?
H1M Zr1 C6 112.7(4) . . ?
N1 Zr1 C6 116.51(3) . . ?
N2 Zr1 C6 145.78(3) . . ?
C1 Zr1 C6 68.42(3) . . ?
C10 Zr1 C6 33.59(3) . . ?
H1M Zr1 C2 130.4(4) . . ?
N1 Zr1 C2 88.16(3) . . ?
N2 Zr1 C2 98.32(3) . . ?
C1 Zr1 C2 33.38(3) . . ?
C10 Zr1 C2 98.43(4) . . ?
C6 Zr1 C2 91.58(3) . . ?
H1M Zr1 C7 79.8(4) . . ?
N1 Zr1 C7 131.86(3) . . ?
N2 Zr1 C7 141.95(3) . . ?
C1 Zr1 C7 86.96(3) . . ?
C10 Zr1 C7 54.60(3) . . ?
C6 Zr1 C7 33.31(3) . . ?
C2 Zr1 C7 118.02(3) . . ?
H1M Zr1 C5 84.4(4) . . ?
N1 Zr1 C5 137.57(3) . . ?
N2 Zr1 C5 126.13(3) . . ?
C1 Zr1 C5 33.03(3) . . ?
C10 Zr1 C5 116.47(3) . . ?
C6 Zr1 C5 85.86(3) . . ?
C2 Zr1 C5 53.80(3) . . ?
C7 Zr1 C5 87.05(3) . . ?
H1M Zr1 C9 98.7(4) . . ?
N1 Zr1 C9 78.63(3) . . ?
N2 Zr1 C9 95.44(3) . . ?
C1 Zr1 C9 121.04(3) . . ?
C10 Zr1 C9 32.46(3) . . ?
C6 Zr1 C9 54.47(3) . . ?
C2 Zr1 C9 129.66(3) . . ?
C7 Zr1 C9 53.37(3) . . ?
C5 Zr1 C9 138.37(3) . . ?
H1M Zr1 C3 103.1(4) . . ?
N1 Zr1 C3 85.36(3) . . ?
N2 Zr1 C3 79.01(3) . . ?
C1 Zr1 C3 54.21(3) . . ?
C10 Zr1 C3 129.70(3) . . ?
C6 Zr1 C3 121.42(3) . . ?
C2 Zr1 C3 32.18(3) . . ?
C7 Zr1 C3 138.39(3) . . ?
C5 Zr1 C3 52.65(3) . . ?
C9 Zr1 C3 156.89(3) . . ?
H1M Zr1 C8 72.4(4) . . ?
N1 Zr1 C8 105.31(3) . . ?
N2 Zr1 C8 109.79(3) . . ?
C1 Zr1 C8 118.54(3) . . ?
C10 Zr1 C8 53.60(3) . . ?
C6 Zr1 C8 54.34(3) . . ?
C2 Zr1 C8 145.91(3) . . ?
C7 Zr1 C8 32.23(3) . . ?
C5 Zr1 C8 116.77(3) . . ?
C9 Zr1 C8 31.61(3) . . ?
C3 Zr1 C8 169.32(3) . . ?
H2M Zr2 N2 112.8(3) . . ?
H2M Zr2 N1 84.0(4) . . ?
N2 Zr2 N1 32.29(3) . . ?
H2M Zr2 C12 132.3(4) . . ?
N2 Zr2 C12 89.02(3) . . ?
N1 Zr2 C12 98.48(3) . . ?
H2M Zr2 C11 117.7(3) . . ?
N2 Zr2 C11 120.84(3) . . ?
N1 Zr2 C11 130.66(3) . . ?
C12 Zr2 C11 33.43(3) . . ?
H2M Zr2 C17 124.9(4) . . ?
N2 Zr2 C17 84.62(3) . . ?
N1 Zr2 C17 113.60(3) . . ?
C12 Zr2 C17 97.83(3) . . ?
C11 Zr2 C17 90.36(3) . . ?
H2M Zr2 C16 112.8(4) . . ?
N2 Zr2 C16 117.32(3) . . ?
N1 Zr2 C16 147.16(3) . . ?
C12 Zr2 C16 90.47(3) . . ?
C11 Zr2 C16 67.82(3) . . ?
C17 Zr2 C16 33.59(3) . . ?
H2M Zr2 C20 79.6(4) . . ?
N2 Zr2 C20 132.77(3) . . ?
N1 Zr2 C20 143.41(3) . . ?
C12 Zr2 C20 116.72(3) . . ?
C11 Zr2 C20 85.81(3) . . ?
C17 Zr2 C20 54.72(3) . . ?
C16 Zr2 C20 33.37(3) . . ?
H2M Zr2 C15 85.5(4) . . ?
N2 Zr2 C15 137.76(3) . . ?
N1 Zr2 C15 124.74(3) . . ?
C12 Zr2 C15 53.98(3) . . ?
C11 Zr2 C15 33.06(3) . . ?
C17 Zr2 C15 116.70(3) . . ?
C16 Zr2 C15 85.88(3) . . ?
C20 Zr2 C15 86.45(3) . . ?
H2M Zr2 C13 104.9(4) . . ?
N2 Zr2 C13 85.16(3) . . ?
N1 Zr2 C13 78.19(3) . . ?
C12 Zr2 C13 32.32(3) . . ?
C11 Zr2 C13 54.31(3) . . ?
C17 Zr2 C13 129.13(3) . . ?
C16 Zr2 C13 120.67(3) . . ?
C20 Zr2 C13 137.67(3) . . ?
C15 Zr2 C13 52.83(3) . . ?
H2M Zr2 C18 97.2(4) . . ?
N2 Zr2 C18 79.35(3) . . ?
N1 Zr2 C18 97.03(3) . . ?
C12 Zr2 C18 129.21(3) . . ?
C11 Zr2 C18 120.69(3) . . ?
C17 Zr2 C18 32.41(3) . . ?
C16 Zr2 C18 54.44(3) . . ?
C20 Zr2 C18 53.53(3) . . ?
C15 Zr2 C18 138.12(3) . . ?
C13 Zr2 C18 156.62(3) . . ?
H2M Zr2 C19 71.2(4) . . ?
N2 Zr2 C19 105.96(3) . . ?
N1 Zr2 C19 111.17(3) . . ?
C12 Zr2 C19 144.94(3) . . ?
C11 Zr2 C19 117.61(3) . . ?
C17 Zr2 C19 53.77(3) . . ?
C16 Zr2 C19 54.47(3) . . ?
C20 Zr2 C19 32.36(3) . . ?
C15 Zr2 C19 116.09(3) . . ?
C13 Zr2 C19 168.88(3) . . ?
C18 Zr2 C19 31.79(3) . . ?
C30 Si1 C29 108.72(6) . . ?
C30 Si1 C1 111.37(6) . . ?
C29 Si1 C1 111.09(5) . . ?
C30 Si1 C6 113.97(6) . . ?
C29 Si1 C6 114.70(6) . . ?
C1 Si1 C6 96.56(5) . . ?
C40 Si2 C39 107.07(6) . . ?
C40 Si2 C11 111.19(6) . . ?
C39 Si2 C11 112.84(5) . . ?
C40 Si2 C16 115.10(5) . . ?
C39 Si2 C16 114.70(6) . . ?
C11 Si2 C16 95.79(4) . . ?
N2 N1 Zr1 76.22(5) . . ?
N2 N1 Zr2 72.23(5) . . ?
Zr1 N1 Zr2 148.42(4) . . ?
N1 N2 Zr2 75.49(5) . . ?
N1 N2 Zr1 71.56(5) . . ?
Zr2 N2 Zr1 147.03(4) . . ?
C5 C1 C2 105.32(8) . . ?
C5 C1 Si1 122.69(7) . . ?
C2 C1 Si1 127.16(8) . . ?
C5 C1 Zr1 74.98(6) . . ?
C2 C1 Zr1 73.46(6) . . ?
Si1 C1 Zr1 97.40(4) . . ?
C3 C2 C1 109.15(8) . . ?
C3 C2 Zr1 77.83(6) . . ?
C1 C2 Zr1 73.16(6) . . ?
C2 C3 C4 108.73(8) . . ?
C2 C3 Zr1 69.98(6) . . ?
C4 C3 Zr1 75.74(5) . . ?
C3 C4 C5 106.32(8) . . ?
C3 C4 C21 125.90(8) . . ?
C5 C4 C21 127.35(8) . . ?
C3 C4 Zr1 72.76(5) . . ?
C5 C4 Zr1 70.03(5) . . ?
C21 C4 Zr1 127.87(7) . . ?
C4 C5 C1 110.45(8) . . ?
C4 C5 Zr1 78.10(6) . . ?
C1 C5 Zr1 71.99(6) . . ?
C7 C6 C10 106.05(9) . . ?
C7 C6 Si1 124.67(7) . . ?
C10 C6 Si1 123.95(7) . . ?
C7 C6 Zr1 74.43(5) . . ?
C10 C6 Zr1 73.14(5) . . ?
Si1 C6 Zr1 97.24(4) . . ?
C8 C7 C6 108.93(8) . . ?
C8 C7 C25 123.32(10) . . ?
C6 C7 C25 127.44(10) . . ?
C8 C7 Zr1 77.02(5) . . ?
C6 C7 Zr1 72.26(5) . . ?
C25 C7 Zr1 122.10(7) . . ?
C9 C8 C7 108.07(9) . . ?
C9 C8 C26 125.88(10) . . ?
C7 C8 C26 125.77(9) . . ?
C9 C8 Zr1 73.90(6) . . ?
C7 C8 Zr1 70.75(5) . . ?
C26 C8 Zr1 125.78(7) . . ?
C8 C9 C10 108.05(8) . . ?
C8 C9 C27 126.76(10) . . ?
C10 C9 C27 125.03(9) . . ?
C8 C9 Zr1 74.49(6) . . ?
C10 C9 Zr1 69.77(5) . . ?
C27 C9 Zr1 125.00(7) . . ?
C9 C10 C6 108.82(8) . . ?
C9 C10 C28 123.26(8) . . ?
C6 C10 C28 127.85(9) . . ?
C9 C10 Zr1 77.77(6) . . ?
C6 C10 Zr1 73.26(5) . . ?
C28 C10 Zr1 117.89(6) . . ?
C12 C11 C15 105.31(9) . . ?
C12 C11 Si2 125.48(7) . . ?
C15 C11 Si2 124.45(8) . . ?
C12 C11 Zr2 72.60(5) . . ?
C15 C11 Zr2 75.01(5) . . ?
Si2 C11 Zr2 98.25(4) . . ?
C13 C12 C11 109.27(8) . . ?
C13 C12 Zr2 77.74(6) . . ?
C11 C12 Zr2 73.97(6) . . ?
C12 C13 C14 108.93(8) . . ?
C12 C13 Zr2 69.94(6) . . ?
C14 C13 Zr2 76.21(6) . . ?
C15 C14 C13 105.91(9) . . ?
C15 C14 C31 127.41(8) . . ?
C13 C14 C31 126.19(9) . . ?
C15 C14 Zr2 70.33(5) . . ?
C13 C14 Zr2 71.99(5) . . ?
C31 C14 Zr2 128.51(6) . . ?
C14 C15 C11 110.54(8) . . ?
C14 C15 Zr2 77.80(5) . . ?
C11 C15 Zr2 71.93(5) . . ?
C20 C16 C17 106.04(8) . . ?
C20 C16 Si2 123.74(6) . . ?
C17 C16 Si2 124.85(7) . . ?
C20 C16 Zr2 73.79(5) . . ?
C17 C16 Zr2 73.20(5) . . ?
Si2 C16 Zr2 97.69(4) . . ?
C18 C17 C16 108.64(8) . . ?
C18 C17 C35 123.54(8) . . ?
C16 C17 C35 127.66(9) . . ?
C18 C17 Zr2 77.24(6) . . ?
C16 C17 Zr2 73.22(5) . . ?
C35 C17 Zr2 119.63(7) . . ?
C19 C18 C17 108.48(7) . . ?
C19 C18 C36 126.43(9) . . ?
C17 C18 C36 124.89(9) . . ?
C19 C18 Zr2 74.51(6) . . ?
C17 C18 Zr2 70.35(5) . . ?
C36 C18 Zr2 125.05(7) . . ?
C18 C19 C20 107.61(8) . . ?
C18 C19 C37 126.89(8) . . ?
C20 C19 C37 125.16(8) . . ?
C18 C19 Zr2 73.70(6) . . ?
C20 C19 Zr2 70.47(6) . . ?
C37 C19 Zr2 126.51(7) . . ?
C19 C20 C16 109.15(7) . . ?
C19 C20 C38 122.81(9) . . ?
C16 C20 C38 127.59(8) . . ?
C19 C20 Zr2 77.17(5) . . ?
C16 C20 Zr2 72.84(5) . . ?
C38 C20 Zr2 122.59(7) . . ?
C4 C21 C24 110.82(8) . . ?
C4 C21 C22 110.95(8) . . ?
C24 C21 C22 108.94(9) . . ?
C4 C21 C23 107.56(9) . . ?
C24 C21 C23 109.09(9) . . ?
C22 C21 C23 109.45(9) . . ?
C14 C31 C32 110.91(8) . . ?
C14 C31 C34 107.78(9) . . ?
C32 C31 C34 110.11(10) . . ?
C14 C31 C33 111.19(9) . . ?
C32 C31 C33 108.32(9) . . ?
C34 C31 C33 108.50(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 H1M 1.777(12) . ?
Zr1 N1 2.2121(7) . ?
Zr1 N2 2.2646(8) . ?
Zr1 C1 2.4821(11) . ?
Zr1 C10 2.4829(10) . ?
Zr1 C6 2.4844(10) . ?
Zr1 C2 2.4860(11) . ?
Zr1 C7 2.5127(9) . ?
Zr1 C5 2.5209(10) . ?
Zr1 C9 2.5860(10) . ?
Zr1 C3 2.5864(10) . ?
Zr1 C8 2.5935(10) . ?
Zr2 H2M 1.777(12) . ?
Zr2 N2 2.2164(7) . ?
Zr2 N1 2.2532(8) . ?
Zr2 C12 2.4656(10) . ?
Zr2 C11 2.4834(9) . ?
Zr2 C17 2.4912(10) . ?
Zr2 C16 2.4914(10) . ?
Zr2 C20 2.5038(10) . ?
Zr2 C15 2.5234(9) . ?
Zr2 C13 2.5649(10) . ?
Zr2 C18 2.5799(10) . ?
Zr2 C19 2.5903(10) . ?
Si1 C30 1.8540(15) . ?
Si1 C29 1.8663(12) . ?
Si1 C1 1.8691(10) . ?
Si1 C6 1.8719(11) . ?
Si2 C40 1.8616(13) . ?
Si2 C39 1.8640(11) . ?
Si2 C11 1.8653(11) . ?
Si2 C16 1.8757(10) . ?
N1 N2 1.2432(12) . ?
C1 C5 1.4227(15) . ?
C1 C2 1.4269(12) . ?
C2 C3 1.4092(14) . ?
C3 C4 1.4151(12) . ?
C4 C5 1.4160(13) . ?
C4 C21 1.5143(14) . ?
C6 C7 1.4324(14) . ?
C6 C10 1.4354(12) . ?
C7 C8 1.4195(15) . ?
C7 C25 1.5098(13) . ?
C8 C9 1.4106(13) . ?
C8 C26 1.4978(17) . ?
C9 C10 1.4200(15) . ?
C9 C27 1.5001(15) . ?
C10 C28 1.5005(14) . ?
C11 C12 1.4236(14) . ?
C11 C15 1.4252(14) . ?
C12 C13 1.4034(15) . ?
C13 C14 1.4212(13) . ?
C14 C15 1.4151(14) . ?
C14 C31 1.5140(14) . ?
C16 C20 1.4342(14) . ?
C16 C17 1.4395(11) . ?
C17 C18 1.4180(14) . ?
C17 C35 1.5030(14) . ?
C18 C19 1.4160(13) . ?
C18 C36 1.5023(12) . ?
C19 C20 1.4218(12) . ?
C19 C37 1.4951(15) . ?
C20 C38 1.5036(13) . ?
C21 C24 1.5299(13) . ?
C21 C22 1.5327(15) . ?
C21 C23 1.5319(16) . ?
C31 C32 1.5265(14) . ?
C31 C34 1.5265(16) . ?
C31 C33 1.5314(16) . ?
