#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:23:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179325 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/22/4322204.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_4322204
loop_
_publ_author_name
'Joseph L. Thorman'
'Ilia A. Guzei'
'Victor G. Young'
'L. Keith Woo'
_publ_contact_author_address
;
   Department of Chemistry
   Iowa State University of Science and Technology
   Ames, Iowa, 50011
   USA
;
_publ_contact_author_email       iguzei@iastate.edu
_publ_contact_author_fax         +515-294-5717
_publ_contact_author_name
;
Ilia A. Guzei
;
_publ_contact_author_phone       +515-294-6419
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Zirconium and Hafnium Imido
 Metalloporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3814
_journal_page_last               3824
_journal_paper_doi               10.1021/ic981399j
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C80 H77 N6 O Zr'
_chemical_formula_weight         1229.70
_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                97.1370(10)
_cell_angle_beta                 105.1960(10)
_cell_angle_gamma                100.5320(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9237(8)
_cell_length_b                   16.3912(10)
_cell_length_c                   16.6590(10)
_cell_measurement_temperature    173(2)
_cell_volume                     3292.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Vruker CCD-1000'
_diffrn_measurement_method       omega
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15220
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.218
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         9395
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1016P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                6933
_reflns_number_total             9395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic981399j_4.cif
_cod_data_source_block           woo01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_database_code               4322204
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
Zr Zr 0.11872(3) -0.15361(2) 0.14463(2) 0.02244(15) Uani 1 1 d . . .
O O 0.2275(2) -0.17096(16) 0.07614(16) 0.0272(7) Uani 1 1 d . . .
N1 N 0.1686(3) -0.0729(2) 0.2716(2) 0.0268(8) Uani 1 1 d . . .
N2 N -0.0271(3) -0.2054(2) 0.18682(19) 0.0237(8) Uani 1 1 d . . .
N3 N -0.0153(3) -0.1672(2) 0.02688(19) 0.0226(8) Uani 1 1 d . . .
N4 N 0.1687(3) -0.0265(2) 0.11174(19) 0.0234(8) Uani 1 1 d . . .
N5 N 0.1780(3) -0.2670(2) 0.1484(2) 0.0282(8) Uani 1 1 d . . .
N6 N 0.2807(3) -0.2977(2) 0.0521(2) 0.0281(8) Uani 1 1 d . . .
C1 C 0.2533(4) -0.0009(3) 0.3010(3) 0.0286(10) Uani 1 1 d . . .
C2 C 0.2841(4) 0.0170(3) 0.3911(3) 0.0348(11) Uani 1 1 d . . .
H2 H 0.3416 0.0616 0.4269 0.042 Uiso 1 1 calc R . .
C3 C 0.2167(4) -0.0407(3) 0.4162(3) 0.0358(11) Uani 1 1 d . . .
H3 H 0.2181 -0.0439 0.4730 0.043 Uiso 1 1 calc R . .
C4 C 0.1431(4) -0.0961(3) 0.3428(2) 0.0288(10) Uani 1 1 d . . .
C5 C 0.0528(4) -0.1578(3) 0.3420(3) 0.0296(10) Uani 1 1 d . . .
C6 C -0.0283(3) -0.2061(3) 0.2692(2) 0.0264(10) Uani 1 1 d . . .
C7 C -0.1249(4) -0.2646(3) 0.2702(3) 0.0347(11) Uani 1 1 d . . .
H7 H -0.1444 -0.2771 0.3192 0.042 Uiso 1 1 calc R . .
C8 C -0.1831(4) -0.2987(3) 0.1893(3) 0.0320(10) Uani 1 1 d . . .
H8 H -0.2511 -0.3392 0.1707 0.038 Uiso 1 1 calc R . .
C9 C -0.1222(3) -0.2618(3) 0.1370(2) 0.0262(10) Uani 1 1 d . . .
C10 C -0.1582(3) -0.2780(2) 0.0476(2) 0.0255(9) Uani 1 1 d . . .
C11 C -0.1080(3) -0.2326(3) -0.0028(2) 0.0255(9) Uani 1 1 d . . .
C12 C -0.1441(4) -0.2462(3) -0.0936(3) 0.0291(10) Uani 1 1 d . . .
H12 H -0.2057 -0.2874 -0.1295 0.035 Uiso 1 1 calc R . .
C13 C -0.0747(4) -0.1899(3) -0.1185(3) 0.0288(10) Uani 1 1 d . . .
H13 H -0.0788 -0.1845 -0.1753 0.035 Uiso 1 1 calc R . .
C14 C 0.0055(3) -0.1401(3) -0.0449(2) 0.0242(9) Uani 1 1 d . . .
C15 C 0.0913(3) -0.0731(2) -0.0433(2) 0.0243(9) Uani 1 1 d . . .
C16 C 0.1607(3) -0.0175(2) 0.0290(2) 0.0236(9) Uani 1 1 d . . .
C17 C 0.2386(4) 0.0569(3) 0.0282(3) 0.0301(10) Uani 1 1 d . . .
H17 H 0.2490 0.0777 -0.0206 0.036 Uiso 1 1 calc R . .
C18 C 0.2942(4) 0.0917(3) 0.1089(3) 0.0291(10) Uani 1 1 d . . .
H18 H 0.3506 0.1419 0.1277 0.035 Uiso 1 1 calc R . .
C19 C 0.2531(3) 0.0393(2) 0.1617(2) 0.0240(9) Uani 1 1 d . . .
C20 C 0.2949(3) 0.0506(3) 0.2499(3) 0.0271(10) Uani 1 1 d . . .
C21 C 0.0339(4) -0.1721(3) 0.4253(3) 0.0343(11) Uani 1 1 d . . .
C22 C -0.0289(5) -0.1279(4) 0.4601(3) 0.0590(16) Uani 1 1 d . . .
H22 H -0.0561 -0.0850 0.4333 0.071 Uiso 1 1 calc R . .
C23 C -0.0537(5) -0.1440(5) 0.5331(3) 0.0684(18) Uani 1 1 d . . .
H23 H -0.0979 -0.1124 0.5552 0.082 Uiso 1 1 calc R . .
C24 C -0.0157(5) -0.2047(4) 0.5740(3) 0.0590(16) Uani 1 1 d . . .
C25 C 0.0489(6) -0.2484(4) 0.5412(3) 0.076(2) Uani 1 1 d . . .
H25 H 0.0772 -0.2903 0.5690 0.091 Uiso 1 1 calc R . .
C26 C 0.0741(5) -0.2321(4) 0.4668(3) 0.0590(16) Uani 1 1 d . . .
H26 H 0.1194 -0.2629 0.4450 0.071 Uiso 1 1 calc R . .
C27 C -0.0422(6) -0.2245(5) 0.6546(4) 0.095(3) Uani 1 1 d . . .
H27A H -0.0701 -0.2854 0.6482 0.114 Uiso 1 1 calc R . .
H27B H -0.0982 -0.1948 0.6647 0.114 Uiso 1 1 calc R . .
H27C H 0.0246 -0.2059 0.7027 0.114 Uiso 1 1 calc R . .
C28 C -0.2571(3) -0.3473(2) 0.0044(2) 0.0249(9) Uani 1 1 d . . .
C29 C -0.3559(4) -0.3315(3) -0.0401(3) 0.0321(10) Uani 1 1 d . . .
H29 H -0.3627 -0.2749 -0.0415 0.039 Uiso 1 1 calc R . .
C30 C -0.4449(4) -0.3974(3) -0.0824(3) 0.0355(11) Uani 1 1 d . . .
H30 H -0.5124 -0.3851 -0.1113 0.043 Uiso 1 1 calc R . .
C31 C -0.4379(4) -0.4808(3) -0.0837(3) 0.0319(10) Uani 1 1 d . . .
C32 C -0.3397(4) -0.4966(3) -0.0379(3) 0.0339(11) Uani 1 1 d . . .
H32 H -0.3335 -0.5533 -0.0360 0.041 Uiso 1 1 calc R . .
C33 C -0.2503(4) -0.4311(3) 0.0053(3) 0.0319(10) Uani 1 1 d . . .
H33A H -0.1836 -0.4435 0.0358 0.038 Uiso 1 1 calc R . .
C34 C -0.5328(4) -0.5528(3) -0.1308(3) 0.0438(12) Uani 1 1 d . . .
H34A H -0.5908 -0.5313 -0.1668 0.053 Uiso 1 1 calc R . .
H34B H -0.5617 -0.5814 -0.0903 0.053 Uiso 1 1 calc R . .
H34C H -0.5079 -0.5929 -0.1660 0.053 Uiso 1 1 calc R . .
C35 C 0.1168(3) -0.0619(2) -0.1243(2) 0.0250(9) Uani 1 1 d . . .
C36 C 0.0636(4) -0.0180(3) -0.1809(3) 0.0462(14) Uani 1 1 d . . .
H36 H 0.0036 0.0036 -0.1713 0.055 Uiso 1 1 calc R . .
C37 C 0.0967(5) -0.0049(3) -0.2520(3) 0.0507(15) Uani 1 1 d . . .
H37 H 0.0591 0.0260 -0.2900 0.061 Uiso 1 1 calc R . .
C38 C 0.1818(4) -0.0352(3) -0.2685(3) 0.0327(11) Uani 1 1 d . . .
C39 C 0.2323(4) -0.0818(3) -0.2130(3) 0.0369(11) Uani 1 1 d . . .
H39 H 0.2897 -0.1058 -0.2243 0.044 Uiso 1 1 calc R . .
C40 C 0.2015(4) -0.0943(3) -0.1418(3) 0.0364(11) Uani 1 1 d . . .
H40 H 0.2390 -0.1256 -0.1041 0.044 Uiso 1 1 calc R . .
C41 C 0.2194(4) -0.0203(3) -0.3455(3) 0.0461(13) Uani 1 1 d . . .
H41A H 0.2006 -0.0736 -0.3856 0.055 Uiso 1 1 calc R . .
H41B H 0.2993 0.0018 -0.3280 0.055 Uiso 1 1 calc R . .
H41C H 0.1827 0.0207 -0.3727 0.055 Uiso 1 1 calc R . .
C42 C 0.3898(4) 0.1237(3) 0.2920(3) 0.0319(10) Uani 1 1 d . . .
C43 C 0.3784(4) 0.2061(3) 0.2917(3) 0.0408(12) Uani 1 1 d . . .
H43 H 0.3081 0.2166 0.2669 0.049 Uiso 1 1 calc R . .
C44 C 0.4679(5) 0.2734(3) 0.3268(3) 0.0555(15) Uani 1 1 d . . .
H44 H 0.4577 0.3293 0.3261 0.067 Uiso 1 1 calc R . .
C45 C 0.5714(5) 0.2611(4) 0.3629(3) 0.0583(15) Uani 1 1 d . . .
C46 C 0.5829(5) 0.1794(4) 0.3628(4) 0.0584(15) Uani 1 1 d . . .
H46 H 0.6536 0.1693 0.3868 0.070 Uiso 1 1 calc R . .
C47 C 0.4943(4) 0.1115(3) 0.3286(3) 0.0430(12) Uani 1 1 d . . .
H47 H 0.5049 0.0558 0.3302 0.052 Uiso 1 1 calc R . .
C48 C 0.6691(6) 0.3364(4) 0.4009(5) 0.094(2) Uani 1 1 d . . .
H48A H 0.6505 0.3866 0.3795 0.113 Uiso 1 1 calc R . .
H48B H 0.7332 0.3243 0.3848 0.113 Uiso 1 1 calc R . .
H48C H 0.6861 0.3466 0.4626 0.113 Uiso 1 1 calc R . .
C49 C 0.2339(3) -0.2496(3) 0.0898(3) 0.0258(10) Uani 1 1 d . . .
C50 C 0.1740(4) -0.3481(3) 0.1798(3) 0.0389(12) Uani 1 1 d . . .
C51 C 0.1174(5) -0.3453(3) 0.2490(4) 0.0577(16) Uani 1 1 d . . .
H51A H 0.1551 -0.2953 0.2927 0.069 Uiso 1 1 calc R . .
H51B H 0.1200 -0.3962 0.2741 0.069 Uiso 1 1 calc R . .
H51C H 0.0406 -0.3428 0.2247 0.069 Uiso 1 1 calc R . .
C52 C 0.2909(5) -0.3593(4) 0.2180(4) 0.0595(16) Uani 1 1 d . . .
H52A H 0.3269 -0.3656 0.1734 0.071 Uiso 1 1 calc R . .
H52B H 0.2876 -0.4097 0.2441 0.071 Uiso 1 1 calc R . .
H52C H 0.3330 -0.3096 0.2610 0.071 Uiso 1 1 calc R . .
C53 C 0.1087(5) -0.4215(3) 0.1082(4) 0.0556(15) Uani 1 1 d . . .
H53A H 0.0345 -0.4129 0.0845 0.067 Uiso 1 1 calc R . .
H53B H 0.1039 -0.4743 0.1302 0.067 Uiso 1 1 calc R . .
H53C H 0.1458 -0.4243 0.0640 0.067 Uiso 1 1 calc R . .
C54 C 0.3281(4) -0.2665(3) -0.0096(3) 0.0287(10) Uani 1 1 d . . .
C55 C 0.4219(4) -0.2002(3) 0.0120(3) 0.0322(11) Uani 1 1 d . . .
C56 C 0.4638(4) -0.1749(3) -0.0519(3) 0.0365(11) Uani 1 1 d . . .
H56 H 0.5260 -0.1291 -0.0379 0.044 Uiso 1 1 calc R . .
C57 C 0.4176(4) -0.2145(3) -0.1349(3) 0.0383(12) Uani 1 1 d . . .
H57 H 0.4478 -0.1962 -0.1775 0.046 Uiso 1 1 calc R . .
C58 C 0.3272(4) -0.2807(3) -0.1557(3) 0.0378(11) Uani 1 1 d . . .
H58 H 0.2954 -0.3079 -0.2131 0.045 Uiso 1 1 calc R . .
C59 C 0.2812(4) -0.3087(3) -0.0941(3) 0.0306(10) Uani 1 1 d . . .
C60 C 0.4804(4) -0.1566(3) 0.1032(3) 0.0365(11) Uani 1 1 d . . .
H60 H 0.4379 -0.1816 0.1399 0.044 Uiso 1 1 calc R . .
C61 C 0.5968(4) -0.1721(3) 0.1317(3) 0.0464(13) Uani 1 1 d . . .
H61A H 0.5928 -0.2329 0.1256 0.056 Uiso 1 1 calc R . .
H61B H 0.6319 -0.1453 0.1910 0.056 Uiso 1 1 calc R . .
H61C H 0.6401 -0.1479 0.0966 0.056 Uiso 1 1 calc R . .
C62 C 0.4831(5) -0.0618(3) 0.1142(4) 0.0538(14) Uani 1 1 d . . .
H62A H 0.5279 -0.0352 0.0813 0.065 Uiso 1 1 calc R . .
H62B H 0.5151 -0.0361 0.1742 0.065 Uiso 1 1 calc R . .
H62C H 0.4080 -0.0535 0.0944 0.065 Uiso 1 1 calc R . .
C63 C 0.1785(4) -0.3792(3) -0.1168(3) 0.0358(11) Uani 1 1 d . . .
H63 H 0.1837 -0.4090 -0.0675 0.043 Uiso 1 1 calc R . .
C64 C 0.0767(4) -0.3420(3) -0.1279(4) 0.0534(14) Uani 1 1 d . . .
H64A H 0.0862 -0.3003 -0.0774 0.064 Uiso 1 1 calc R . .
H64B H 0.0118 -0.3871 -0.1358 0.064 Uiso 1 1 calc R . .
H64C H 0.0669 -0.3145 -0.1775 0.064 Uiso 1 1 calc R . .
C65 C 0.1664(5) -0.4451(3) -0.1939(3) 0.0606(15) Uani 1 1 d . . .
H65A H 0.1591 -0.4183 -0.2440 0.073 Uiso 1 1 calc R . .
H65B H 0.1007 -0.4898 -0.2028 0.073 Uiso 1 1 calc R . .
H65C H 0.2315 -0.4693 -0.1845 0.073 Uiso 1 1 calc R . .
C100 C -0.2680(8) -0.4124(8) -0.3834(9) 0.398(15) Uiso 1 1 d D . .
H10A H -0.2157 -0.3852 -0.4079 0.478 Uiso 1 1 calc R . .
C101 C -0.3643(9) -0.4645(7) -0.4392(14) 0.407(16) Uiso 1 1 d D . .
H10B H -0.3712 -0.4694 -0.4979 0.488 Uiso 1 1 calc R . .
C102 C -0.4513(15) -0.5101(9) -0.4166(8) 0.252(8) Uiso 1 1 d D . .
H10C H -0.5175 -0.5459 -0.4532 0.302 Uiso 1 1 calc R . .
C103 C -0.4199(9) -0.4916(6) -0.3283(7) 0.164(4) Uiso 1 1 d D . .
H10D H -0.4724 -0.5189 -0.3039 0.197 Uiso 1 1 calc R . .
C104 C -0.3256(8) -0.4404(6) -0.2692(7) 0.141(4) Uiso 1 1 d D . .
H10E H -0.3190 -0.4357 -0.2106 0.170 Uiso 1 1 calc R . .
C105 C -0.2408(11) -0.3962(7) -0.2952(9) 0.194(5) Uiso 1 1 d D . .
H10F H -0.1747 -0.3604 -0.2584 0.232 Uiso 1 1 calc R . .
C200 C 0.5445(7) 0.1508(5) -0.3742(5) 0.137(3) Uiso 1 1 d D . .
H20A H 0.6004 0.1208 -0.3571 0.165 Uiso 1 1 calc R . .
C201 C 0.5431(8) 0.1936(4) -0.4382(5) 0.148(4) Uiso 1 1 d D . .
H20B H 0.5984 0.1935 -0.4662 0.177 Uiso 1 1 calc R . .
C202 C 0.4645(7) 0.2364(5) -0.4632(6) 0.127(3) Uiso 1 1 d D . .
H20C H 0.4651 0.2662 -0.5086 0.152 Uiso 1 1 calc R . .
C203 C 0.3850(8) 0.2378(6) -0.4250(5) 0.149(4) Uiso 1 1 d D . .
H20D H 0.3291 0.2678 -0.4420 0.178 Uiso 1 1 calc R . .
C204 C 0.3891(8) 0.1944(5) -0.3612(5) 0.146(4) Uiso 1 1 d D . .
H20E H 0.3338 0.1945 -0.3332 0.176 Uiso 1 1 calc R . .
C205 C 0.4663(6) 0.1508(5) -0.3344(6) 0.131(3) Uiso 1 1 d D . .
H20F H 0.4656 0.1211 -0.2890 0.157 Uiso 1 1 calc R . .
C300 C 0.1029(19) -0.5219(12) 0.5263(14) 0.273(9) Uiso 1 1 d D . .
H30B H 0.1716 -0.5371 0.5449 0.327 Uiso 1 1 calc R . .
C301 C 0.0701(14) -0.4930(9) 0.4538(10) 0.200(6) Uiso 1 1 d D . .
H30C H 0.1175 -0.4867 0.4189 0.240 Uiso 1 1 calc R . .
C302 C -0.0284(12) -0.4728(8) 0.4300(8) 0.165(4) Uiso 1 1 d D . .
H30D H -0.0470 -0.4532 0.3779 0.198 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'
O O 0.0106 0.0060 '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
O Zr N5 63.13(11) . . ?
O Zr N3 90.79(11) . . ?
N5 Zr N3 110.13(12) . . ?
O Zr N1 123.28(12) . . ?
N5 Zr N1 111.73(12) . . ?
N3 Zr N1 134.72(11) . . ?
O Zr N2 149.98(11) . . ?
N5 Zr N2 93.40(12) . . ?
N3 Zr N2 79.62(11) . . ?
N1 Zr N2 81.47(12) . . ?
O Zr N4 76.15(10) . . ?
N5 Zr N4 137.36(12) . . ?
N3 Zr N4 81.23(12) . . ?
N1 Zr N4 79.70(11) . . ?
N2 Zr N4 129.24(11) . . ?
O Zr C49 31.08(11) . . ?
N5 Zr C49 32.26(12) . . ?
N3 Zr C49 99.36(12) . . ?
N1 Zr C49 125.42(12) . . ?
N2 Zr C49 122.30(12) . . ?
N4 Zr C49 106.95(12) . . ?
C49 O Zr 96.7(2) . . ?
C4 N1 C1 105.9(3) . . ?
C4 N1 Zr 125.8(3) . . ?
C1 N1 Zr 126.2(3) . . ?
C6 N2 C9 105.8(3) . . ?
C6 N2 Zr 126.2(3) . . ?
C9 N2 Zr 125.9(2) . . ?
C11 N3 C14 105.9(3) . . ?
C11 N3 Zr 125.6(2) . . ?
C14 N3 Zr 121.3(3) . . ?
C16 N4 C19 105.8(3) . . ?
C16 N4 Zr 121.1(3) . . ?
C19 N4 Zr 126.0(2) . . ?
C49 N5 C50 120.4(3) . . ?
C49 N5 Zr 92.4(2) . . ?
C50 N5 Zr 147.0(3) . . ?
C49 N6 C54 117.7(3) . . ?
N1 C1 C20 125.4(4) . . ?
N1 C1 C2 109.2(4) . . ?
C20 C1 C2 125.1(4) . . ?
C3 C2 C1 107.5(4) . . ?
C2 C3 C4 108.1(4) . . ?
N1 C4 C5 125.3(4) . . ?
N1 C4 C3 109.1(4) . . ?
C5 C4 C3 125.2(4) . . ?
C4 C5 C6 125.8(4) . . ?
C4 C5 C21 118.5(4) . . ?
C6 C5 C21 115.5(4) . . ?
N2 C6 C5 125.9(4) . . ?
N2 C6 C7 109.6(4) . . ?
C5 C6 C7 124.6(4) . . ?
C8 C7 C6 108.0(4) . . ?
C7 C8 C9 106.6(4) . . ?
N2 C9 C10 125.5(4) . . ?
N2 C9 C8 110.1(3) . . ?
C10 C9 C8 124.4(4) . . ?
C11 C10 C9 124.2(4) . . ?
C11 C10 C28 117.9(3) . . ?
C9 C10 C28 117.9(4) . . ?
N3 C11 C10 125.3(3) . . ?
N3 C11 C12 109.2(3) . . ?
C10 C11 C12 125.5(4) . . ?
C13 C12 C11 107.6(4) . . ?
C12 C13 C14 108.0(4) . . ?
N3 C14 C15 124.7(4) . . ?
N3 C14 C13 109.2(3) . . ?
C15 C14 C13 126.1(4) . . ?
C16 C15 C14 125.6(4) . . ?
C16 C15 C35 115.8(4) . . ?
C14 C15 C35 118.4(4) . . ?
N4 C16 C15 126.0(4) . . ?
N4 C16 C17 109.5(4) . . ?
C15 C16 C17 124.5(4) . . ?
C18 C17 C16 107.5(4) . . ?
C17 C18 C19 107.6(4) . . ?
N4 C19 C20 125.0(4) . . ?
N4 C19 C18 109.5(3) . . ?
C20 C19 C18 125.4(4) . . ?
C19 C20 C1 124.8(4) . . ?
C19 C20 C42 116.9(4) . . ?
C1 C20 C42 118.3(4) . . ?
C26 C21 C22 117.7(4) . . ?
C26 C21 C5 121.7(4) . . ?
C22 C21 C5 120.6(4) . . ?
C21 C22 C23 121.6(5) . . ?
C24 C23 C22 121.2(5) . . ?
C23 C24 C25 118.0(5) . . ?
C23 C24 C27 122.4(6) . . ?
C25 C24 C27 119.5(6) . . ?
C24 C25 C26 120.8(6) . . ?
C21 C26 C25 120.7(5) . . ?
C29 C28 C33 118.1(4) . . ?
C29 C28 C10 122.0(4) . . ?
C33 C28 C10 119.9(4) . . ?
C28 C29 C30 120.6(4) . . ?
C31 C30 C29 121.7(4) . . ?
C30 C31 C32 117.7(4) . . ?
C30 C31 C34 122.2(4) . . ?
C32 C31 C34 120.0(4) . . ?
C31 C32 C33 121.1(4) . . ?
C32 C33 C28 120.8(4) . . ?
C36 C35 C40 117.9(4) . . ?
C36 C35 C15 123.6(4) . . ?
C40 C35 C15 118.4(4) . . ?
C35 C36 C37 120.6(4) . . ?
C38 C37 C36 121.7(4) . . ?
C37 C38 C39 117.4(4) . . ?
C37 C38 C41 122.0(4) . . ?
C39 C38 C41 120.6(4) . . ?
C40 C39 C38 121.6(4) . . ?
C39 C40 C35 120.8(4) . . ?
C43 C42 C47 117.5(4) . . ?
C43 C42 C20 121.3(4) . . ?
C47 C42 C20 121.2(4) . . ?
C44 C43 C42 121.0(5) . . ?
C45 C44 C43 121.4(5) . . ?
C46 C45 C44 117.6(5) . . ?
C46 C45 C48 121.9(6) . . ?
C44 C45 C48 120.5(6) . . ?
C45 C46 C47 121.8(5) . . ?
C46 C47 C42 120.8(5) . . ?
N6 C49 O 124.6(4) . . ?
N6 C49 N5 128.3(4) . . ?
O C49 N5 107.1(3) . . ?
N6 C49 Zr 171.6(3) . . ?
O C49 Zr 52.23(17) . . ?
N5 C49 Zr 55.35(18) . . ?
N5 C50 C51 108.2(3) . . ?
N5 C50 C53 110.2(4) . . ?
C51 C50 C53 109.1(4) . . ?
N5 C50 C52 110.2(4) . . ?
C51 C50 C52 108.2(4) . . ?
C53 C50 C52 110.8(4) . . ?
C55 C54 C59 120.1(4) . . ?
C55 C54 N6 122.5(4) . . ?
C59 C54 N6 117.2(4) . . ?
C56 C55 C54 118.8(4) . . ?
C56 C55 C60 119.0(4) . . ?
C54 C55 C60 122.2(4) . . ?
C57 C56 C55 121.7(5) . . ?
C56 C57 C58 119.5(4) . . ?
C57 C58 C59 121.3(4) . . ?
C58 C59 C54 118.6(4) . . ?
C58 C59 C63 121.8(4) . . ?
C54 C59 C63 119.5(4) . . ?
C55 C60 C61 110.8(4) . . ?
C55 C60 C62 111.0(4) . . ?
C61 C60 C62 111.0(4) . . ?
C59 C63 C64 109.9(4) . . ?
C59 C63 C65 114.2(4) . . ?
C64 C63 C65 111.0(4) . . ?
C101 C100 C105 126.6(17) . . ?
C102 C101 C100 126(2) . . ?
C101 C102 C103 105.0(18) . . ?
C104 C103 C102 131.9(14) . . ?
C105 C104 C103 120.9(12) . . ?
C104 C105 C100 109.7(13) . . ?
C201 C200 C205 119.7(10) . . ?
C202 C201 C200 120.9(10) . . ?
C203 C202 C201 121.0(10) . . ?
C202 C203 C204 116.4(11) . . ?
C205 C204 C203 124.3(11) . . ?
C204 C205 C200 117.7(10) . . ?
C301 C300 C302 113.3(18) . 2_546 ?
C302 C301 C300 121.2(18) . . ?
C301 C302 C300 125.6(14) . 2_546 ?
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
Zr O 2.066(3) . ?
Zr N5 2.137(3) . ?
Zr N3 2.206(3) . ?
Zr N1 2.217(3) . ?
Zr N2 2.241(3) . ?
Zr N4 2.244(3) . ?
Zr C49 2.596(4) . ?
O C49 1.349(5) . ?
N1 C4 1.390(5) . ?
N1 C1 1.391(5) . ?
N2 C6 1.377(5) . ?
N2 C9 1.384(5) . ?
N3 C11 1.385(5) . ?
N3 C14 1.399(5) . ?
N4 C16 1.384(5) . ?
N4 C19 1.384(5) . ?
N5 C49 1.387(5) . ?
N5 C50 1.485(5) . ?
N6 C49 1.277(5) . ?
N6 C54 1.428(5) . ?
C1 C20 1.406(6) . ?
C1 C2 1.425(6) . ?
C2 C3 1.349(6) . ?
C3 C4 1.422(6) . ?
C4 C5 1.394(6) . ?
C5 C6 1.410(6) . ?
C5 C21 1.510(5) . ?
C6 C7 1.434(6) . ?
C7 C8 1.350(6) . ?
C8 C9 1.436(6) . ?
C9 C10 1.413(6) . ?
C10 C11 1.394(6) . ?
C10 C28 1.493(6) . ?
C11 C12 1.436(5) . ?
C12 C13 1.347(6) . ?
C13 C14 1.422(6) . ?
C14 C15 1.402(6) . ?
C15 C16 1.395(6) . ?
C15 C35 1.495(5) . ?
C16 C17 1.437(6) . ?
C17 C18 1.343(6) . ?
C18 C19 1.434(5) . ?
C19 C20 1.403(6) . ?
C20 C42 1.494(6) . ?
C21 C26 1.371(7) . ?
C21 C22 1.371(7) . ?
C22 C23 1.379(7) . ?
C23 C24 1.366(8) . ?
C24 C25 1.368(9) . ?
C24 C27 1.528(7) . ?
C25 C26 1.405(7) . ?
C28 C29 1.385(6) . ?
C28 C33 1.394(6) . ?
C29 C30 1.386(6) . ?
C30 C31 1.384(6) . ?
C31 C32 1.387(6) . ?
C31 C34 1.500(6) . ?
C32 C33 1.387(6) . ?
C35 C36 1.376(6) . ?
C35 C40 1.381(6) . ?
C36 C37 1.388(6) . ?
C37 C38 1.364(6) . ?
C38 C39 1.380(6) . ?
C38 C41 1.517(6) . ?
C39 C40 1.374(6) . ?
C42 C43 1.386(6) . ?
C42 C47 1.391(6) . ?
C43 C44 1.384(7) . ?
C44 C45 1.378(8) . ?
C45 C46 1.375(8) . ?
C45 C48 1.528(8) . ?
C46 C47 1.381(7) . ?
C50 C51 1.519(6) . ?
C50 C53 1.525(7) . ?
C50 C52 1.532(7) . ?
C54 C55 1.404(6) . ?
C54 C59 1.409(6) . ?
C55 C56 1.389(6) . ?
C55 C60 1.524(6) . ?
C56 C57 1.375(7) . ?
C57 C58 1.376(7) . ?
C58 C59 1.398(6) . ?
C59 C63 1.519(6) . ?
C60 C61 1.533(6) . ?
C60 C62 1.535(6) . ?
C63 C64 1.527(6) . ?
C63 C65 1.527(6) . ?
C100 C101 1.397(5) . ?
C100 C105 1.397(5) . ?
C101 C102 1.397(5) . ?
C102 C103 1.397(5) . ?
C103 C104 1.396(5) . ?
C104 C105 1.396(5) . ?
C200 C201 1.345(4) . ?
C200 C205 1.346(4) . ?
C201 C202 1.345(4) . ?
C202 C203 1.345(4) . ?
C203 C204 1.346(4) . ?
C204 C205 1.345(4) . ?
C300 C301 1.346(11) . ?
C300 C302 1.35(2) 2_546 ?
C301 C302 1.345(11) . ?
C302 C300 1.35(2) 2_546 ?
