#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/22/4322203.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_4322203
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            'C72 H74 N6 O Zr'
_chemical_formula_weight         1226.76
_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                98.0192(14)
_cell_angle_beta                 100.8337(14)
_cell_angle_gamma                113.9894(11)
_cell_formula_units_Z            2
_cell_length_a                   13.5421(10)
_cell_length_b                   15.4623(11)
_cell_length_c                   16.7239(12)
_cell_measurement_temperature    173(2)
_cell_volume                     3050.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.846
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Bruker CCD-1000'
_diffrn_measurement_method       ω
_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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19079
_diffrn_reflns_theta_full        28.86
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.229
_exptl_crystal_colour            Dark_red
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         13540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0566P)²+0.6977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                11508
_reflns_number_total             13540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic981399j_3.cif
_cod_data_source_block           woo04
_cod_original_formula_sum        'C72 H74 N6 O Zr '
_cod_database_code               4322203
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 0.750876(12) 0.153179(11) 0.212653(9) 0.02549(5) Uani 1 1 d . . .
O O 0.87371(10) 0.26270(10) 0.31186(7) 0.0388(3) Uani 1 1 d . . .
N1 N 0.64559(11) 0.16712(10) 0.10128(8) 0.0299(3) Uani 1 1 d . . .
N2 N 0.71611(11) 0.01443(10) 0.12600(8) 0.0293(3) Uani 1 1 d . . .
N3 N 0.71352(11) 0.05081(10) 0.29602(8) 0.0285(3) Uani 1 1 d . . .
N4 N 0.64287(11) 0.20280(10) 0.27182(8) 0.0292(3) Uani 1 1 d . . .
N5 N 1.05331(12) 0.36135(11) 0.29736(10) 0.0377(3) Uani 1 1 d . . .
N6 N 0.90881(11) 0.22905(10) 0.19102(8) 0.0305(3) Uani 1 1 d . . .
C1 C 0.59213(14) 0.22685(13) 0.09714(10) 0.0325(3) Uani 1 1 d . . .
C2 C 0.55564(15) 0.22831(14) 0.01094(10) 0.0356(4) Uani 1 1 d . . .
H2A H 0.5154 0.2624 -0.0093 0.043 Uiso 1 1 calc R . .
C3 C 0.58881(15) 0.17256(14) -0.03585(11) 0.0367(4) Uani 1 1 d . . .
H3A H 0.5776 0.1614 -0.0949 0.044 Uiso 1 1 calc R . .
C4 C 0.64416(14) 0.13310(13) 0.01957(10) 0.0310(3) Uani 1 1 d . . .
C5 C 0.68294(14) 0.06574(13) -0.00654(10) 0.0315(3) Uani 1 1 d . . .
C6 C 0.70982(14) 0.00713(13) 0.04154(10) 0.0314(3) Uani 1 1 d . . .
C7 C 0.72278(15) -0.07682(14) 0.00798(11) 0.0365(4) Uani 1 1 d . . .
H7A H 0.7238 -0.0970 -0.0480 0.044 Uiso 1 1 calc R . .
C8 C 0.73331(15) -0.12219(14) 0.07040(11) 0.0362(4) Uani 1 1 d . . .
H8A H 0.7411 -0.1809 0.0660 0.043 Uiso 1 1 calc R . .
C9 C 0.73055(14) -0.06491(12) 0.14437(10) 0.0309(3) Uani 1 1 d . . .
C10 C 0.73888(14) -0.08669(12) 0.22345(10) 0.0312(3) Uani 1 1 d . . .
C11 C 0.73105(13) -0.03154(12) 0.29411(10) 0.0302(3) Uani 1 1 d . . .
C12 C 0.73988(15) -0.05185(13) 0.37565(10) 0.0342(4) Uani 1 1 d . . .
H12A H 0.7527 -0.1039 0.3913 0.041 Uiso 1 1 calc R . .
C13 C 0.72659(15) 0.01667(13) 0.42602(10) 0.0343(4) Uani 1 1 d . . .
H13A H 0.7288 0.0216 0.4837 0.041 Uiso 1 1 calc R . .
C14 C 0.70856(13) 0.08044(12) 0.37696(10) 0.0298(3) Uani 1 1 d . . .
C15 C 0.68478(13) 0.15703(12) 0.40596(10) 0.0297(3) Uani 1 1 d . . .
C16 C 0.65354(14) 0.21334(12) 0.35713(10) 0.0303(3) Uani 1 1 d . . .
C17 C 0.62170(16) 0.28680(14) 0.38723(11) 0.0371(4) Uani 1 1 d . . .
H17A H 0.6225 0.3085 0.4435 0.045 Uiso 1 1 calc R . .
C18 C 0.59019(17) 0.31963(14) 0.32036(11) 0.0401(4) Uani 1 1 d . . .
H18A H 0.5647 0.3685 0.3211 0.048 Uiso 1 1 calc R . .
C19 C 0.60250(14) 0.26691(13) 0.24858(10) 0.0335(3) Uani 1 1 d . . .
C20 C 0.57502(15) 0.27664(13) 0.16560(10) 0.0343(4) Uani 1 1 d . . .
C21 C 0.69426(14) 0.05283(13) -0.09447(10) 0.0320(3) Uani 1 1 d . . .
C22 C 0.60916(17) -0.01494(17) -0.16163(12) 0.0504(5) Uani 1 1 d . . .
H22A H 0.5383 -0.0540 -0.1536 0.061 Uiso 1 1 calc R . .
C23 C 0.62574(18) -0.02687(17) -0.24111(12) 0.0531(5) Uani 1 1 d . . .
H23A H 0.5660 -0.0746 -0.2865 0.064 Uiso 1 1 calc R . .
C24 C 0.72605(16) 0.02846(15) -0.25558(11) 0.0385(4) Uani 1 1 d . . .
C25 C 0.81041(18) 0.09766(18) -0.18859(13) 0.0543(6) Uani 1 1 d . . .
H25A H 0.8803 0.1381 -0.1972 0.065 Uiso 1 1 calc R . .
C26 C 0.79532(17) 0.10948(18) -0.10873(12) 0.0522(5) Uani 1 1 d . . .
H26A H 0.8552 0.1571 -0.0634 0.063 Uiso 1 1 calc R . .
C27 C 0.7442(2) 0.01428(18) -0.34206(12) 0.0533(5) Uani 1 1 d . . .
H27A H 0.6756 -0.0380 -0.3814 0.080 Uiso 1 1 calc R . .
H27B H 0.8062 -0.0034 -0.3401 0.080 Uiso 1 1 calc R . .
H27C H 0.7624 0.0750 -0.3606 0.080 Uiso 1 1 calc R . .
C28 C 0.75694(15) -0.17434(13) 0.23332(10) 0.0348(4) Uani 1 1 d . . .
C29 C 0.85191(17) -0.18192(16) 0.22122(13) 0.0451(4) Uani 1 1 d . . .
H29A H 0.9048 -0.1321 0.2027 0.054 Uiso 1 1 calc R . .
C30 C 0.87144(19) -0.26048(17) 0.23552(14) 0.0521(5) Uani 1 1 d . . .
H30A H 0.9369 -0.2639 0.2261 0.063 Uiso 1 1 calc R . .
C31 C 0.79686(19) -0.33444(16) 0.26348(13) 0.0479(5) Uani 1 1 d . . .
C32 C 0.69985(19) -0.32924(15) 0.27250(13) 0.0495(5) Uani 1 1 d . . .
H32A H 0.6459 -0.3803 0.2892 0.059 Uiso 1 1 calc R . .
C33 C 0.67955(17) -0.25091(14) 0.25770(12) 0.0424(4) Uani 1 1 d . . .
H33A H 0.6120 -0.2494 0.2643 0.051 Uiso 1 1 calc R . .
C34 C 0.8219(3) -0.4167(2) 0.28412(17) 0.0681(7) Uani 1 1 d . . .
H34A H 0.8942 -0.4076 0.2742 0.102 Uiso 1 1 calc R . .
H34B H 0.7625 -0.4790 0.2484 0.102 Uiso 1 1 calc R . .
H34C H 0.8254 -0.4168 0.3432 0.102 Uiso 1 1 calc R . .
C35 C 0.68475(15) 0.17738(13) 0.49649(10) 0.0327(3) Uani 1 1 d . . .
C36 C 0.78206(18) 0.23963(14) 0.55837(11) 0.0449(4) Uani 1 1 d . . .
H36A H 0.8513 0.2673 0.5444 0.054 Uiso 1 1 calc R . .
C37 C 0.7789(2) 0.26196(16) 0.64119(12) 0.0549(6) Uani 1 1 d . . .
H37A H 0.8463 0.3056 0.6828 0.066 Uiso 1 1 calc R . .
C38 C 0.6808(2) 0.22252(17) 0.66404(12) 0.0521(5) Uani 1 1 d . . .
C39 C 0.5851(2) 0.1586(2) 0.60265(14) 0.0673(7) Uani 1 1 d . . .
H39A H 0.5165 0.1289 0.6172 0.081 Uiso 1 1 calc R . .
C40 C 0.58674(18) 0.1367(2) 0.51990(13) 0.0572(6) Uani 1 1 d . . .
H40A H 0.5191 0.0928 0.4786 0.069 Uiso 1 1 calc R . .
C41 C 0.6781(3) 0.2497(2) 0.75434(15) 0.0819(9) Uani 1 1 d . . .
H41A H 0.6015 0.2146 0.7588 0.123 Uiso 1 1 calc R . .
H41B H 0.7027 0.3201 0.7714 0.123 Uiso 1 1 calc R . .
H41C H 0.7286 0.2319 0.7910 0.123 Uiso 1 1 calc R . .
C42 C 0.52015(17) 0.34172(14) 0.15002(11) 0.0397(4) Uani 1 1 d . . .
C43 C 0.5702(2) 0.42211(16) 0.11737(13) 0.0497(5) Uani 1 1 d . . .
H43A H 0.6389 0.4353 0.1035 0.060 Uiso 1 1 calc R . .
C44 C 0.5187(2) 0.48308(18) 0.10519(14) 0.0603(6) Uani 1 1 d . . .
H44A H 0.5539 0.5382 0.0837 0.072 Uiso 1 1 calc R . .
C45 C 0.4190(2) 0.46569(18) 0.12331(14) 0.0608(6) Uani 1 1 d . . .
C46 C 0.3688(2) 0.38583(19) 0.15544(15) 0.0598(6) Uani 1 1 d . . .
H46A H 0.2996 0.3727 0.1686 0.072 Uiso 1 1 calc R . .
C47 C 0.41952(19) 0.32440(17) 0.16866(13) 0.0492(5) Uani 1 1 d . . .
H47A H 0.3843 0.2699 0.1908 0.059 Uiso 1 1 calc R . .
C48 C 0.3650(3) 0.5338(2) 0.1101(2) 0.0907(10) Uani 1 1 d . . .
H48A H 0.2946 0.5102 0.1266 0.136 Uiso 1 1 calc R . .
H48B H 0.3493 0.5353 0.0508 0.136 Uiso 1 1 calc R . .
H48C H 0.4162 0.5996 0.1445 0.136 Uiso 1 1 calc R . .
C49 C 0.95489(14) 0.29162(12) 0.27140(10) 0.0310(3) Uani 1 1 d . . .
C50 C 1.09235(18) 0.42700(15) 0.38120(13) 0.0492(5) Uani 1 1 d . . .
C51 C 1.0903(2) 0.3726(2) 0.45149(15) 0.0733(8) Uani 1 1 d . . .
H51A H 1.0127 0.3263 0.4463 0.110 Uiso 1 1 calc R . .
H51B H 1.1212 0.4196 0.5061 0.110 Uiso 1 1 calc R . .
H51C H 1.1355 0.3372 0.4469 0.110 Uiso 1 1 calc R . .
C52 C 1.0208(2) 0.48229(17) 0.38827(15) 0.0576(6) Uani 1 1 d . . .
H52A H 1.0220 0.5170 0.3434 0.086 Uiso 1 1 calc R . .
H52B H 1.0515 0.5293 0.4429 0.086 Uiso 1 1 calc R . .
H52C H 0.9433 0.4358 0.3830 0.086 Uiso 1 1 calc R . .
C53 C 1.2136(2) 0.49981(18) 0.38987(17) 0.0699(7) Uani 1 1 d . . .
H53A H 1.2150 0.5352 0.3455 0.105 Uiso 1 1 calc R . .
H53B H 1.2590 0.4646 0.3849 0.105 Uiso 1 1 calc R . .
H53C H 1.2442 0.5462 0.4448 0.105 Uiso 1 1 calc R . .
C54 C 0.97207(14) 0.24721(13) 0.13097(11) 0.0341(4) Uani 1 1 d . . .
C55 C 0.97783(16) 0.32034(15) 0.08819(12) 0.0428(4) Uani 1 1 d . . .
C56 C 1.03733(17) 0.33321(17) 0.02741(13) 0.0498(5) Uani 1 1 d . . .
H56A H 1.0417 0.3824 -0.0019 0.060 Uiso 1 1 calc R . .
C57 C 1.08930(18) 0.27638(17) 0.00943(14) 0.0549(6) Uani 1 1 d . . .
H57A H 1.1278 0.2851 -0.0330 0.066 Uiso 1 1 calc R . .
C58 C 1.0857(2) 0.20640(17) 0.05306(17) 0.0612(6) Uani 1 1 d . . .
H58A H 1.1232 0.1679 0.0409 0.073 Uiso 1 1 calc R . .
C59 C 1.02842(18) 0.19089(15) 0.11461(15) 0.0486(5) Uani 1 1 d . . .
C60 C 0.9290(2) 0.3908(2) 0.11141(17) 0.0637(7) Uani 1 1 d . . .
H60A H 0.8837 0.3663 0.1513 0.076 Uiso 1 1 calc R . .
C61 C 0.8511(2) 0.3947(2) 0.0346(2) 0.0907(11) Uani 1 1 d . . .
H61A H 0.8216 0.4406 0.0516 0.136 Uiso 1 1 calc R . .
H61B H 0.7886 0.3297 0.0093 0.136 Uiso 1 1 calc R . .
H61C H 0.8929 0.4163 -0.0064 0.136 Uiso 1 1 calc R . .
C62 C 1.0228(3) 0.4927(2) 0.15601(17) 0.0732(8) Uani 1 1 d . . .
H62A H 1.0724 0.4886 0.2046 0.110 Uiso 1 1 calc R . .
H62B H 0.9900 0.5352 0.1748 0.110 Uiso 1 1 calc R . .
H62C H 1.0662 0.5197 0.1172 0.110 Uiso 1 1 calc R . .
C63 C 1.0357(3) 0.1211(2) 0.1686(2) 0.0872(11) Uani 1 1 d . . .
H63A H 0.9679 0.0994 0.1905 0.105 Uiso 1 1 calc R . .
C64 C 1.0350(3) 0.0291(2) 0.1186(3) 0.1279(18) Uani 1 1 d . . .
H64A H 0.9673 -0.0040 0.0714 0.192 Uiso 1 1 calc R . .
H64B H 1.0356 -0.0150 0.1553 0.192 Uiso 1 1 calc R . .
H64C H 1.1017 0.0478 0.0974 0.192 Uiso 1 1 calc R . .
C65 C 1.1373(4) 0.1734(3) 0.2431(2) 0.1141(15) Uani 1 1 d . . .
H65A H 1.1351 0.2311 0.2738 0.171 Uiso 1 1 calc R . .
H65B H 1.2055 0.1936 0.2237 0.171 Uiso 1 1 calc R . .
H65C H 1.1375 0.1296 0.2801 0.171 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 N6 63.62(5) . . ?
O Zr N1 128.36(5) . . ?
N6 Zr N1 98.15(5) . . ?
O Zr N3 90.39(5) . . ?
N6 Zr N3 125.61(5) . . ?
N1 Zr N3 132.82(5) . . ?
O Zr N4 80.85(5) . . ?
N6 Zr N4 132.57(5) . . ?
N1 Zr N4 79.44(5) . . ?
N3 Zr N4 82.23(5) . . ?
O Zr N2 141.42(5) . . ?
N6 Zr N2 92.80(5) . . ?
N1 Zr N2 82.58(5) . . ?
N3 Zr N2 78.93(5) . . ?
N4 Zr N2 132.90(5) . . ?
O Zr C49 31.11(5) . . ?
N6 Zr C49 32.53(5) . . ?
N1 Zr C49 116.28(5) . . ?
N3 Zr C49 110.55(5) . . ?
N4 Zr C49 106.66(5) . . ?
N2 Zr C49 120.33(5) . . ?
C49 O Zr 96.76(10) . . ?
C1 N1 C4 106.28(13) . . ?
C1 N1 Zr 128.87(11) . . ?
C4 N1 Zr 123.28(11) . . ?
C9 N2 C6 105.92(13) . . ?
C9 N2 Zr 129.27(10) . . ?
C6 N2 Zr 122.05(11) . . ?
C11 N3 C14 106.30(13) . . ?
C11 N3 Zr 128.57(10) . . ?
C14 N3 Zr 121.27(11) . . ?
C19 N4 C16 105.96(13) . . ?
C19 N4 Zr 126.74(10) . . ?
C16 N4 Zr 120.54(10) . . ?
C49 N5 C50 120.92(16) . . ?
C49 N6 C54 119.01(14) . . ?
C49 N6 Zr 93.40(9) . . ?
C54 N6 Zr 146.76(12) . . ?
N1 C1 C20 125.46(14) . . ?
N1 C1 C2 109.12(14) . . ?
C20 C1 C2 125.41(16) . . ?
C3 C2 C1 107.62(15) . . ?
C2 C3 C4 107.70(15) . . ?
N1 C4 C5 126.02(14) . . ?
N1 C4 C3 109.25(15) . . ?
C5 C4 C3 124.59(15) . . ?
C4 C5 C6 125.73(14) . . ?
C4 C5 C21 117.52(14) . . ?
C6 C5 C21 116.73(15) . . ?
N2 C6 C5 125.83(15) . . ?
N2 C6 C7 109.46(14) . . ?
C5 C6 C7 124.38(15) . . ?
C8 C7 C6 107.72(15) . . ?
C7 C8 C9 107.05(16) . . ?
N2 C9 C10 124.82(15) . . ?
N2 C9 C8 109.81(14) . . ?
C10 C9 C8 125.36(16) . . ?
C9 C10 C11 124.20(15) . . ?
C9 C10 C28 118.12(15) . . ?
C11 C10 C28 117.68(14) . . ?
N3 C11 C10 125.36(14) . . ?
N3 C11 C12 109.32(14) . . ?
C10 C11 C12 125.32(15) . . ?
C13 C12 C11 107.47(15) . . ?
C12 C13 C14 107.78(14) . . ?
N3 C14 C15 126.20(14) . . ?
N3 C14 C13 109.11(14) . . ?
C15 C14 C13 124.63(14) . . ?
C14 C15 C16 126.05(14) . . ?
C14 C15 C35 117.49(14) . . ?
C16 C15 C35 116.32(14) . . ?
N4 C16 C15 125.37(15) . . ?
N4 C16 C17 109.65(14) . . ?
C15 C16 C17 124.90(15) . . ?
C18 C17 C16 107.19(15) . . ?
C17 C18 C19 107.31(16) . . ?
N4 C19 C20 124.59(15) . . ?
N4 C19 C18 109.88(14) . . ?
C20 C19 C18 125.52(16) . . ?
C1 C20 C19 124.22(16) . . ?
C1 C20 C42 118.28(15) . . ?
C19 C20 C42 117.46(15) . . ?
C22 C21 C26 118.12(16) . . ?
C22 C21 C5 122.98(15) . . ?
C26 C21 C5 118.88(16) . . ?
C21 C22 C23 120.63(18) . . ?
C24 C23 C22 121.56(18) . . ?
C23 C24 C25 117.72(16) . . ?
C23 C24 C27 121.35(19) . . ?
C25 C24 C27 120.93(18) . . ?
C24 C25 C26 121.25(18) . . ?
C21 C26 C25 120.69(19) . . ?
C29 C28 C33 117.26(17) . . ?
C29 C28 C10 121.82(16) . . ?
C33 C28 C10 120.89(16) . . ?
C28 C29 C30 121.49(19) . . ?
C29 C30 C31 121.16(19) . . ?
C32 C31 C30 117.59(18) . . ?
C32 C31 C34 121.4(2) . . ?
C30 C31 C34 121.0(2) . . ?
C31 C32 C33 121.38(19) . . ?
C32 C33 C28 121.00(18) . . ?
C40 C35 C36 117.99(17) . . ?
C40 C35 C15 120.76(16) . . ?
C36 C35 C15 121.22(15) . . ?
C35 C36 C37 120.24(19) . . ?
C38 C37 C36 121.6(2) . . ?
C39 C38 C37 117.81(18) . . ?
C39 C38 C41 121.2(2) . . ?
C37 C38 C41 120.9(2) . . ?
C38 C39 C40 121.2(2) . . ?
C35 C40 C39 121.1(2) . . ?
C47 C42 C43 118.43(18) . . ?
C47 C42 C20 120.86(17) . . ?
C43 C42 C20 120.71(18) . . ?
C42 C43 C44 119.7(2) . . ?
C45 C44 C43 121.9(2) . . ?
C44 C45 C46 118.7(2) . . ?
C44 C45 C48 120.9(3) . . ?
C46 C45 C48 120.4(3) . . ?
C45 C46 C47 120.3(2) . . ?
C42 C47 C46 121.1(2) . . ?
N5 C49 O 129.14(16) . . ?
N5 C49 N6 124.69(15) . . ?
O C49 N6 106.16(14) . . ?
N5 C49 Zr 177.14(13) . . ?
O C49 Zr 52.14(8) . . ?
N6 C49 Zr 54.07(8) . . ?
N5 C50 C53 105.63(19) . . ?
N5 C50 C51 112.40(18) . . ?
C53 C50 C51 109.3(2) . . ?
N5 C50 C52 110.60(17) . . ?
C53 C50 C52 109.42(19) . . ?
C51 C50 C52 109.4(2) . . ?
C59 C54 C55 120.17(16) . . ?
C59 C54 N6 119.28(16) . . ?
C55 C54 N6 120.55(16) . . ?
C56 C55 C54 118.66(19) . . ?
C56 C55 C60 119.57(18) . . ?
C54 C55 C60 121.59(16) . . ?
C57 C56 C55 121.3(2) . . ?
C56 C57 C58 119.79(18) . . ?
C57 C58 C59 121.3(2) . . ?
C58 C59 C54 118.68(19) . . ?
C58 C59 C63 120.61(19) . . ?
C54 C59 C63 120.46(17) . . ?
C61 C60 C55 111.6(2) . . ?
C61 C60 C62 110.7(2) . . ?
C55 C60 C62 110.8(2) . . ?
C65 C63 C59 110.1(2) . . ?
C65 C63 C64 111.4(3) . . ?
C59 C63 C64 112.6(3) . . ?
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 2.0677(12) . ?
Zr N6 2.1096(13) . ?
Zr N1 2.2163(13) . ?
Zr N3 2.2216(13) . ?
Zr N4 2.2254(13) . ?
Zr N2 2.2314(14) . ?
Zr C49 2.6008(17) . ?
O C49 1.3530(19) . ?
N1 C1 1.387(2) . ?
N1 C4 1.388(2) . ?
N2 C9 1.384(2) . ?
N2 C6 1.3848(19) . ?
N3 C11 1.384(2) . ?
N3 C14 1.3902(19) . ?
N4 C19 1.379(2) . ?
N4 C16 1.3861(19) . ?
N5 C49 1.269(2) . ?
N5 C50 1.471(3) . ?
N6 C49 1.401(2) . ?
N6 C54 1.424(2) . ?
C1 C20 1.399(2) . ?
C1 C2 1.440(2) . ?
C2 C3 1.348(3) . ?
C3 C4 1.436(2) . ?
C4 C5 1.398(2) . ?
C5 C6 1.401(2) . ?
C5 C21 1.501(2) . ?
C6 C7 1.432(2) . ?
C7 C8 1.353(2) . ?
C8 C9 1.434(2) . ?
C9 C10 1.405(2) . ?
C10 C11 1.405(2) . ?
C10 C28 1.497(2) . ?
C11 C12 1.436(2) . ?
C12 C13 1.352(2) . ?
C13 C14 1.432(2) . ?
C14 C15 1.396(2) . ?
C15 C16 1.404(2) . ?
C15 C35 1.503(2) . ?
C16 C17 1.432(2) . ?
C17 C18 1.359(2) . ?
C18 C19 1.430(2) . ?
C19 C20 1.413(2) . ?
C20 C42 1.497(2) . ?
C21 C22 1.375(3) . ?
C21 C26 1.380(3) . ?
C22 C23 1.389(3) . ?
C23 C24 1.368(3) . ?
C24 C25 1.377(3) . ?
C24 C27 1.513(2) . ?
C25 C26 1.387(3) . ?
C28 C29 1.387(3) . ?
C28 C33 1.397(3) . ?
C29 C30 1.386(3) . ?
C30 C31 1.391(3) . ?
C31 C32 1.383(3) . ?
C31 C34 1.511(3) . ?
C32 C33 1.390(3) . ?
C35 C40 1.377(3) . ?
C35 C36 1.383(3) . ?
C36 C37 1.393(3) . ?
C37 C38 1.371(3) . ?
C38 C39 1.373(4) . ?
C38 C41 1.521(3) . ?
C39 C40 1.385(3) . ?
C42 C47 1.383(3) . ?
C42 C43 1.395(3) . ?
C43 C44 1.397(3) . ?
C44 C45 1.367(4) . ?
C45 C46 1.384(4) . ?
C45 C48 1.524(3) . ?
C46 C47 1.398(3) . ?
C50 C53 1.532(3) . ?
C50 C51 1.536(3) . ?
C50 C52 1.541(3) . ?
C54 C59 1.403(3) . ?
C54 C55 1.404(3) . ?
C55 C56 1.399(3) . ?
C55 C60 1.529(3) . ?
C56 C57 1.366(3) . ?
C57 C58 1.377(3) . ?
C58 C59 1.392(3) . ?
C59 C63 1.522(3) . ?
C60 C61 1.527(4) . ?
C60 C62 1.531(4) . ?
C63 C65 1.506(5) . ?
C63 C64 1.541(4) . ?
