#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/22/4322201.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_4322201
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_compound_source        'J. Thorman / Prof. K. Woo - ISU'
_chemical_formula_sum            'C70.5 H69 N5 Zr'
_chemical_formula_weight         1077.53
_chemical_name_common            98061
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.970(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6358(2)
_cell_length_b                   18.7583(1)
_cell_length_c                   19.4375(2)
_cell_measurement_temperature    173(2)
_cell_volume                     5886.24(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29098
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       Block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.977
_refine_ls_goodness_of_fit_obs   1.029
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         10232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_restrained_S_obs      1.029
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0610P)²+1.8549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1093
_refine_ls_wR_factor_obs         0.0984
_reflns_number_observed          7872
_reflns_number_total             10237
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981399j_1.cif
_cod_data_source_block           98061
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+1.8549P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+1.8549P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C70.50 H69 N5 Zr'
_cod_database_code               4322201
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zr1 Zr -0.088226(14) 0.850698(12) 0.366714(12) 0.02126(8) Uani 1 d . .
N1 N -0.05427(12) 0.89076(10) 0.27073(10) 0.0248(5) Uani 1 d . .
N2 N -0.21346(12) 0.88735(10) 0.31222(10) 0.0253(5) Uani 1 d . .
N3 N -0.12386(12) 0.89068(10) 0.46278(10) 0.0238(4) Uani 1 d . .
N4 N 0.03461(12) 0.89471(10) 0.42093(10) 0.0241(5) Uani 1 d . .
C1 C 0.0249(2) 0.90287(13) 0.26186(13) 0.0275(6) Uani 1 d . .
C2 C 0.0209(2) 0.90520(15) 0.18713(14) 0.0357(6) Uani 1 d . .
H2A H 0.0663(2) 0.91276(15) 0.16627(14) 0.043 Uiso 1 calc R .
C3 C -0.0590(2) 0.89473(14) 0.15167(14) 0.0345(6) Uani 1 d . .
H3A H -0.0796(2) 0.89293(14) 0.10166(14) 0.041 Uiso 1 calc R .
C4 C -0.1069(2) 0.88683(13) 0.20378(13) 0.0264(6) Uani 1 d . .
C5 C -0.1937(2) 0.87927(13) 0.18944(13) 0.0272(6) Uani 1 d . .
C6 C -0.24299(15) 0.88094(13) 0.23957(13) 0.0252(5) Uani 1 d . .
C7 C -0.3318(2) 0.87456(14) 0.22401(14) 0.0311(6) Uani 1 d . .
H7A H -0.3678(2) 0.86969(14) 0.17820(14) 0.037 Uiso 1 calc R .
C8 C -0.3549(2) 0.87672(14) 0.28604(13) 0.0306(6) Uani 1 d . .
H8A H -0.4100(2) 0.87361(14) 0.29163(13) 0.037 Uiso 1 calc R .
C9 C -0.28105(15) 0.88459(13) 0.34209(13) 0.0263(6) Uani 1 d . .
C10 C -0.27707(15) 0.88695(13) 0.41546(13) 0.0272(6) Uani 1 d . .
C11 C -0.20454(15) 0.89168(12) 0.47124(13) 0.0257(5) Uani 1 d . .
C12 C -0.2018(2) 0.89672(13) 0.54540(13) 0.0302(6) Uani 1 d . .
H12A H -0.2482(2) 0.89988(13) 0.56572(13) 0.036 Uiso 1 calc R .
C13 C -0.1205(2) 0.89614(13) 0.58156(13) 0.0296(6) Uani 1 d . .
H13A H -0.1001(2) 0.89735(13) 0.63160(13) 0.036 Uiso 1 calc R .
C14 C -0.0714(2) 0.89337(12) 0.53007(13) 0.0261(6) Uani 1 d . .
C15 C 0.01589(15) 0.89382(12) 0.54483(13) 0.0253(5) Uani 1 d . .
C16 C 0.06418(15) 0.89928(12) 0.49382(13) 0.0255(5) Uani 1 d . .
C17 C 0.15097(15) 0.91619(13) 0.50962(14) 0.0296(6) Uani 1 d . .
H17A H 0.18647(15) 0.92198(13) 0.55553(14) 0.036 Uiso 1 calc R .
C18 C 0.17299(15) 0.92237(13) 0.44717(13) 0.0292(6) Uani 1 d . .
H18A H 0.22669(15) 0.93375(13) 0.44157(13) 0.035 Uiso 1 calc R .
C19 C 0.10076(14) 0.90870(12) 0.39072(13) 0.0250(5) Uani 1 d . .
C20 C 0.09688(15) 0.91151(12) 0.31760(13) 0.0264(5) Uani 1 d . .
C21 C -0.23799(15) 0.86779(14) 0.11293(13) 0.0289(6) Uani 1 d . .
C22 C -0.2362(2) 0.8011(2) 0.0829(2) 0.0488(8) Uani 1 d . .
H22A H -0.2058(2) 0.7637(2) 0.1104(2) 0.059 Uiso 1 calc R .
C23 C -0.2784(2) 0.7880(2) 0.0128(2) 0.0530(8) Uani 1 d . .
H23A H -0.2768(2) 0.7416(2) -0.0063(2) 0.064 Uiso 1 calc R .
C24 C -0.3223(2) 0.8405(2) -0.02917(15) 0.0445(8) Uani 1 d . .
C25 C -0.3231(2) 0.9078(2) 0.0010(2) 0.0539(9) Uani 1 d . .
H25A H -0.3525(2) 0.9454(2) -0.0269(2) 0.065 Uiso 1 calc R .
C26 C -0.2818(2) 0.9211(2) 0.07111(15) 0.0422(7) Uani 1 d . .
H26A H -0.2839(2) 0.9674(2) 0.09040(15) 0.051 Uiso 1 calc R .
C27 C -0.3700(2) 0.8262(2) -0.1046(2) 0.0727(12) Uani 1 d . .
H27A H -0.3981(2) 0.7800(2) -0.1069(2) 0.109 Uiso 1 d R .
H27B H -0.3316(2) 0.8254(2) -0.1357(2) 0.109 Uiso 1 d R .
H27C H -0.4112(2) 0.8639(2) -0.1201(2) 0.109 Uiso 1 d R .
C28 C -0.3576(2) 0.88031(15) 0.43707(14) 0.0325(6) Uani 1 d . .
C29 C -0.3737(2) 0.8201(2) 0.4738(2) 0.0458(7) Uani 1 d . .
H29A H -0.3329(2) 0.7838(2) 0.4858(2) 0.055 Uiso 1 calc R .
C30 C -0.4487(2) 0.8126(2) 0.4930(2) 0.0569(9) Uani 1 d . .
H30A H -0.4582(2) 0.7713(2) 0.5183(2) 0.068 Uiso 1 calc R .
C31 C -0.5095(2) 0.8641(2) 0.4761(2) 0.0549(9) Uani 1 d . .
C32 C -0.4938(2) 0.9237(2) 0.4402(2) 0.0578(9) Uani 1 d . .
H32A H -0.5349(2) 0.9597(2) 0.4281(2) 0.069 Uiso 1 calc R .
C33 C -0.4184(2) 0.9325(2) 0.4212(2) 0.0451(7) Uani 1 d . .
H33A H -0.4088(2) 0.9746(2) 0.3972(2) 0.054 Uiso 1 calc R .
C34 C -0.5926(2) 0.8545(3) 0.4952(2) 0.0868(14) Uani 1 d . .
H34A H -0.5867(2) 0.8192(3) 0.5333(2) 0.130 Uiso 1 d R .
H34B H -0.6341(2) 0.8378(3) 0.4535(2) 0.130 Uiso 1 d R .
H34C H -0.6103(2) 0.9001(3) 0.5111(2) 0.130 Uiso 1 d R .
C35 C 0.06324(15) 0.88746(13) 0.62060(13) 0.0258(6) Uani 1 d . .
C36 C 0.1149(2) 0.82850(14) 0.64228(14) 0.0319(6) Uani 1 d . .
H36A H 0.1206(2) 0.79340(14) 0.60857(14) 0.038 Uiso 1 calc R .
C37 C 0.1575(2) 0.82102(15) 0.71253(15) 0.0369(7) Uani 1 d . .
H37A H 0.1918(2) 0.78038(15) 0.72613(15) 0.044 Uiso 1 calc R .
C38 C 0.1517(2) 0.8712(2) 0.76362(14) 0.0362(7) Uani 1 d . .
C39 C 0.1012(2) 0.93047(15) 0.74168(14) 0.0380(7) Uani 1 d . .
H39A H 0.0964(2) 0.96594(15) 0.77536(14) 0.046 Uiso 1 calc R .
C40 C 0.0577(2) 0.93848(13) 0.67145(13) 0.0323(6) Uani 1 d . .
H40A H 0.0237(2) 0.97927(13) 0.65790(13) 0.039 Uiso 1 calc R .
C41 C 0.1990(2) 0.8624(2) 0.8404(2) 0.0532(9) Uani 1 d . .
H41A H 0.2133(2) 0.8120(2) 0.8499(2) 0.080 Uiso 1 d R .
H41B H 0.1644(2) 0.8785(2) 0.8716(2) 0.080 Uiso 1 d R .
H41C H 0.2499(2) 0.8909(2) 0.8492(2) 0.080 Uiso 1 d R .
C42 C 0.1765(2) 0.92737(13) 0.29691(13) 0.0290(6) Uani 1 d . .
C43 C 0.2416(2) 0.8790(2) 0.3115(2) 0.0390(7) Uani 1 d . .
H43A H 0.2354(2) 0.8353(2) 0.3343(2) 0.047 Uiso 1 calc R .
C44 C 0.3159(2) 0.8938(2) 0.2931(2) 0.0443(7) Uani 1 d . .
H44A H 0.3600(2) 0.8603(2) 0.3043(2) 0.053 Uiso 1 calc R .
C45 C 0.3264(2) 0.9566(2) 0.2588(2) 0.0453(7) Uani 1 d . .
C46 C 0.2613(2) 1.0052(2) 0.2451(2) 0.0496(8) Uani 1 d . .
H46A H 0.2676(2) 1.0491(2) 0.2226(2) 0.059 Uiso 1 calc R .
C47 C 0.1872(2) 0.9910(2) 0.2635(2) 0.0420(7) Uani 1 d . .
H47A H 0.1436(2) 1.0250(2) 0.2532(2) 0.050 Uiso 1 calc R .
C48 C 0.4069(2) 0.9721(2) 0.2372(2) 0.0696(11) Uani 1 d . .
H48A H 0.4016(2) 1.0174(2) 0.2114(2) 0.104 Uiso 1 d R .
H48B H 0.4182(2) 0.9337(2) 0.2067(2) 0.104 Uiso 1 d R .
H48C H 0.4526(2) 0.9754(2) 0.2797(2) 0.104 Uiso 1 d R .
N5 N -0.08884(12) 0.75144(10) 0.36319(10) 0.0262(5) Uani 1 d . .
C49 C -0.08283(14) 0.67806(13) 0.36953(13) 0.0252(5) Uani 1 d . .
C50 C -0.0901(2) 0.63417(13) 0.30838(14) 0.0293(6) Uani 1 d . .
C51 C -0.0809(2) 0.56045(14) 0.31730(15) 0.0365(7) Uani 1 d . .
H51A H -0.0857(2) 0.53090(14) 0.27681(15) 0.044 Uiso 1 calc R .
C52 C -0.0649(2) 0.52955(15) 0.3840(2) 0.0428(7) Uani 1 d . .
H52A H -0.0575(2) 0.47945(15) 0.3891(2) 0.051 Uiso 1 calc R .
C53 C -0.0597(2) 0.57214(14) 0.4434(2) 0.0382(7) Uani 1 d . .
H53A H -0.0497(2) 0.55053(14) 0.4888(2) 0.046 Uiso 1 calc R .
C54 C -0.0689(2) 0.64579(13) 0.43763(14) 0.0297(6) Uani 1 d . .
C55 C -0.1070(2) 0.66805(14) 0.23524(13) 0.0324(6) Uani 1 d . .
H55A H -0.1447(2) 0.70952(14) 0.23550(13) 0.039 Uiso 1 calc R .
C56 C -0.1509(2) 0.6181(2) 0.1755(2) 0.0453(7) Uani 1 d . .
H56A H -0.1988(2) 0.5961(2) 0.1882(2) 0.068 Uiso 1 d R .
H56B H -0.1123(2) 0.5808(2) 0.1685(2) 0.068 Uiso 1 d R .
H56C H -0.1695(2) 0.6454(2) 0.1316(2) 0.068 Uiso 1 d R .
C57 C -0.0267(2) 0.6976(2) 0.2203(2) 0.0457(7) Uani 1 d . .
H57A H -0.0010(2) 0.7310(2) 0.2579(2) 0.069 Uiso 1 d R .
H57B H -0.0396(2) 0.7224(2) 0.1746(2) 0.069 Uiso 1 d R .
H57C H 0.0115(2) 0.6582(2) 0.2188(2) 0.069 Uiso 1 d R .
C58 C -0.0670(2) 0.69282(14) 0.50188(14) 0.0346(6) Uani 1 d . .
H58A H -0.0409(2) 0.73903(14) 0.49344(14) 0.042 Uiso 1 calc R .
C59 C -0.1548(2) 0.7095(2) 0.5064(2) 0.0485(8) Uani 1 d . .
H59A H -0.1536(2) 0.7435(2) 0.5449(2) 0.073 Uiso 1 d R .
H59B H -0.1821(2) 0.6654(2) 0.5156(2) 0.073 Uiso 1 d R .
H59C H -0.1856(2) 0.7302(2) 0.4614(2) 0.073 Uiso 1 d R .
C60 C -0.0158(2) 0.6631(2) 0.5713(2) 0.0494(8) Uani 1 d . .
H60A H 0.0394(2) 0.6502(2) 0.5658(2) 0.074 Uiso 1 d R .
H60B H -0.0431(2) 0.6207(2) 0.5843(2) 0.074 Uiso 1 d R .
H60C H -0.0106(2) 0.6992(2) 0.6085(2) 0.074 Uiso 1 d R .
C61 C 0.3054(3) 0.7086(2) 0.2490(2) 0.0733(11) Uani 1 d . .
C62 C 0.3698(3) 0.7264(2) 0.2179(2) 0.0839(13) Uani 1 d . .
H62A H 0.3576(3) 0.7397(2) 0.1693(2) 0.101 Uiso 1 calc R .
C63 C 0.4493(3) 0.7250(3) 0.2557(3) 0.0925(14) Uani 1 d . .
H63A H 0.4922(3) 0.7364(3) 0.2330(3) 0.111 Uiso 1 calc R .
C64 C 0.4690(3) 0.7076(3) 0.3248(3) 0.109(2) Uani 1 d . .
H64A H 0.5253(3) 0.7079(3) 0.3505(3) 0.131 Uiso 1 calc R .
C65 C 0.4097(3) 0.6899(3) 0.3579(3) 0.099(2) Uani 1 d . .
H65A H 0.4245(3) 0.6774(3) 0.4067(3) 0.118 Uiso 1 calc R .
C66 C 0.3281(3) 0.6897(2) 0.3218(2) 0.0789(12) Uani 1 d . .
H66A H 0.2865(3) 0.6768(2) 0.3455(2) 0.095 Uiso 1 calc R .
C67 C 0.2158(3) 0.7093(3) 0.2073(3) 0.123(2) Uani 1 d . .
H67A H 0.2103(3) 0.7391(3) 0.1650(3) 0.185 Uiso 1 d R .
H67B H 0.1809(3) 0.7287(3) 0.2369(3) 0.185 Uiso 1 d R .
H67C H 0.1982(3) 0.6606(3) 0.1931(3) 0.185 Uiso 1 d R .
C68 C -0.0353(3) 1.0273(2) -0.0005(2) 0.0865(13) Uani 1 d . .
H68A H -0.0389(3) 1.0362(2) 0.0488(2) 0.104 Uiso 1 calc R .
H68B H -0.0208(3) 1.0729(2) -0.0201(2) 0.104 Uiso 1 calc R .
C69 C -0.1193(3) 1.0033(3) -0.0436(2) 0.0927(14) Uani 1 d . .
H69A H -0.1350(3) 0.9590(3) -0.0226(2) 0.111 Uiso 1 calc R 1
H69B H -0.1149(3) 0.9920(3) -0.0923(2) 0.111 Uiso 1 calc R 1
C70 C -0.1879(4) 1.0582(3) -0.0478(3) 0.116(2) Uani 0.50 d P 1
H70A H -0.2190(4) 1.0477(3) -0.0122(3) 0.174 Uiso 0.50 d PR 1
H70B H -0.2255(4) 1.0571(3) -0.0952(3) 0.174 Uiso 0.50 d PR 1
H70C H -0.1628(4) 1.1056(3) -0.0390(3) 0.174 Uiso 0.50 d PR 1
C70' C -0.1879(4) 1.0582(3) -0.0478(3) 0.116(2) Uani 0.50 d P 2
H70D H -0.2412(7) 1.0346(5) -0.0696(6) 0.140 Uiso 0.50 calc PR 2
H70E H -0.1893(7) 1.0710(5) 0.0013(6) 0.140 Uiso 0.50 calc PR 2
C71' C -0.1845(7) 1.1249(5) -0.0867(6) 0.108(3) Uani 0.50 d P 2
H71A H -0.2340(7) 1.1527(5) -0.0856(6) 0.162 Uiso 0.50 d PR 2
H71B H -0.1841(7) 1.1142(5) -0.1360(6) 0.162 Uiso 0.50 d PR 2
H71C H -0.1349(7) 1.1525(5) -0.0646(6) 0.162 Uiso 0.50 d PR 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N5 Zr1 N2 107.31(8) . . ?
N5 Zr1 N1 108.02(8) . . ?
N2 Zr1 N1 83.85(7) . . ?
N5 Zr1 N4 112.67(8) . . ?
N2 Zr1 N4 140.01(7) . . ?
N1 Zr1 N4 83.14(7) . . ?
N5 Zr1 N3 111.60(8) . . ?
N2 Zr1 N3 83.44(7) . . ?
N1 Zr1 N3 140.36(7) . . ?
N4 Zr1 N3 82.95(7) . . ?
C4 N1 C1 107.2(2) . . ?
C4 N1 Zr1 122.94(15) . . ?
C1 N1 Zr1 127.2(2) . . ?
C6 N2 C9 107.5(2) . . ?
C6 N2 Zr1 121.6(2) . . ?
C9 N2 Zr1 123.7(2) . . ?
C14 N3 C11 107.0(2) . . ?
C14 N3 Zr1 124.8(2) . . ?
C11 N3 Zr1 124.4(2) . . ?
C16 N4 C19 107.3(2) . . ?
C16 N4 Zr1 124.6(2) . . ?
C19 N4 Zr1 126.9(2) . . ?
N1 C1 C20 125.2(2) . . ?
N1 C1 C2 108.4(2) . . ?
C20 C1 C2 126.4(2) . . ?
C3 C2 C1 108.1(2) . . ?
C2 C3 C4 107.4(2) . . ?
N1 C4 C5 125.2(2) . . ?
N1 C4 C3 108.9(2) . . ?
C5 C4 C3 125.9(2) . . ?
C4 C5 C6 126.6(2) . . ?
C4 C5 C21 116.3(2) . . ?
C6 C5 C21 117.1(2) . . ?
N2 C6 C5 125.6(2) . . ?
N2 C6 C7 108.4(2) . . ?
C5 C6 C7 126.0(2) . . ?
C8 C7 C6 108.0(2) . . ?
C7 C8 C9 107.7(2) . . ?
N2 C9 C10 125.2(2) . . ?
N2 C9 C8 108.5(2) . . ?
C10 C9 C8 126.2(2) . . ?
C9 C10 C11 126.7(2) . . ?
C9 C10 C28 116.9(2) . . ?
C11 C10 C28 116.3(2) . . ?
N3 C11 C10 125.2(2) . . ?
N3 C11 C12 108.8(2) . . ?
C10 C11 C12 126.0(2) . . ?
C13 C12 C11 107.7(2) . . ?
C12 C13 C14 107.5(2) . . ?
N3 C14 C15 125.0(2) . . ?
N3 C14 C13 108.9(2) . . ?
C15 C14 C13 126.0(2) . . ?
C14 C15 C16 125.8(2) . . ?
C14 C15 C35 118.1(2) . . ?
C16 C15 C35 116.1(2) . . ?
N4 C16 C15 126.0(2) . . ?
N4 C16 C17 108.8(2) . . ?
C15 C16 C17 125.1(2) . . ?
C18 C17 C16 107.6(2) . . ?
C17 C18 C19 108.1(2) . . ?
N4 C19 C20 125.8(2) . . ?
N4 C19 C18 108.1(2) . . ?
C20 C19 C18 126.0(2) . . ?
C19 C20 C1 126.3(2) . . ?
C19 C20 C42 116.7(2) . . ?
C1 C20 C42 117.0(2) . . ?
C26 C21 C22 117.9(3) . . ?
C26 C21 C5 122.7(2) . . ?
C22 C21 C5 119.3(2) . . ?
C21 C22 C23 120.9(3) . . ?
C24 C23 C22 121.6(3) . . ?
C23 C24 C25 117.3(3) . . ?
C23 C24 C27 121.8(3) . . ?
C25 C24 C27 120.9(3) . . ?
C24 C25 C26 121.5(3) . . ?
C21 C26 C25 120.8(3) . . ?
C33 C28 C29 117.7(2) . . ?
C33 C28 C10 122.1(2) . . ?
C29 C28 C10 120.3(2) . . ?
C28 C29 C30 120.9(3) . . ?
C31 C30 C29 121.1(3) . . ?
C32 C31 C30 118.2(3) . . ?
C32 C31 C34 120.9(3) . . ?
C30 C31 C34 121.0(3) . . ?
C31 C32 C33 121.4(3) . . ?
C28 C33 C32 120.7(3) . . ?
C40 C35 C36 118.0(2) . . ?
C40 C35 C15 122.2(2) . . ?
C36 C35 C15 119.8(2) . . ?
C37 C36 C35 120.5(3) . . ?
C36 C37 C38 121.9(3) . . ?
C37 C38 C39 117.5(2) . . ?
C37 C38 C41 121.3(3) . . ?
C39 C38 C41 121.2(3) . . ?
C40 C39 C38 121.2(3) . . ?
C39 C40 C35 120.9(2) . . ?
C43 C42 C47 118.3(2) . . ?
C43 C42 C20 120.6(2) . . ?
C47 C42 C20 121.0(2) . . ?
C42 C43 C44 120.9(3) . . ?
C45 C44 C43 121.0(3) . . ?
C44 C45 C46 117.8(3) . . ?
C44 C45 C48 121.1(3) . . ?
C46 C45 C48 121.1(3) . . ?
C47 C46 C45 121.6(3) . . ?
C46 C47 C42 120.4(3) . . ?
C49 N5 Zr1 172.5(2) . . ?
N5 C49 C54 119.9(2) . . ?
N5 C49 C50 120.7(2) . . ?
C54 C49 C50 119.4(2) . . ?
C51 C50 C49 118.9(2) . . ?
C51 C50 C55 121.3(2) . . ?
C49 C50 C55 119.8(2) . . ?
C52 C51 C50 121.3(2) . . ?
C51 C52 C53 119.7(3) . . ?
C52 C53 C54 121.4(3) . . ?
C53 C54 C49 119.1(2) . . ?
C53 C54 C58 122.0(2) . . ?
C49 C54 C58 118.9(2) . . ?
C50 C55 C56 113.6(2) . . ?
C50 C55 C57 110.8(2) . . ?
C56 C55 C57 110.7(2) . . ?
C60 C58 C59 111.5(2) . . ?
C60 C58 C54 114.4(2) . . ?
C59 C58 C54 109.7(2) . . ?
C62 C61 C66 116.5(4) . . ?
C62 C61 C67 121.7(5) . . ?
C66 C61 C67 121.8(4) . . ?
C63 C62 C61 121.0(4) . . ?
C64 C63 C62 121.2(5) . . ?
C63 C64 C65 120.7(5) . . ?
C64 C65 C66 120.4(5) . . ?
C65 C66 C61 120.2(4) . . ?
C69 C68 C68 114.0(5) . 3_575 ?
C68 C69 C70' 114.1(4) . . ?
C68 C69 C70 114.1(4) . . ?
C71' C70' C69 118.7(5) . . ?
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 N5 1.863(2) . ?
Zr1 N2 2.207(2) . ?
Zr1 N1 2.208(2) . ?
Zr1 N4 2.220(2) . ?
Zr1 N3 2.221(2) . ?
N1 C4 1.384(3) . ?
N1 C1 1.388(3) . ?
N2 C6 1.384(3) . ?
N2 C9 1.385(3) . ?
N3 C14 1.387(3) . ?
N3 C11 1.391(3) . ?
N4 C16 1.386(3) . ?
N4 C19 1.392(3) . ?
C1 C20 1.416(3) . ?
C1 C2 1.439(3) . ?
C2 C3 1.356(4) . ?
C3 C4 1.440(3) . ?
C4 C5 1.411(3) . ?
C5 C6 1.417(3) . ?
C5 C21 1.507(3) . ?
C6 C7 1.439(3) . ?
C7 C8 1.352(3) . ?
C8 C9 1.439(3) . ?
C9 C10 1.412(3) . ?
C10 C11 1.417(3) . ?
C10 C28 1.502(3) . ?
C11 C12 1.434(3) . ?
C12 C13 1.365(4) . ?
C13 C14 1.437(3) . ?
C14 C15 1.411(3) . ?
C15 C16 1.422(3) . ?
C15 C35 1.498(3) . ?
C16 C17 1.437(3) . ?
C17 C18 1.355(3) . ?
C18 C19 1.441(3) . ?
C19 C20 1.408(3) . ?
C20 C42 1.504(3) . ?
C21 C26 1.380(4) . ?
C21 C22 1.384(4) . ?
C22 C23 1.397(4) . ?
C23 C24 1.372(4) . ?
C24 C25 1.392(4) . ?
C24 C27 1.514(4) . ?
C25 C26 1.393(4) . ?
C28 C33 1.388(4) . ?
C28 C29 1.395(4) . ?
C29 C30 1.395(4) . ?
C30 C31 1.379(5) . ?
C31 C32 1.377(5) . ?
C31 C34 1.526(4) . ?
C32 C33 1.399(4) . ?
C35 C40 1.395(3) . ?
C35 C36 1.401(4) . ?
C36 C37 1.386(4) . ?
C37 C38 1.388(4) . ?
C38 C39 1.398(4) . ?
C38 C41 1.518(4) . ?
C39 C40 1.390(4) . ?
C42 C43 1.388(4) . ?
C42 C47 1.390(4) . ?
C43 C44 1.396(4) . ?
C44 C45 1.386(4) . ?
C45 C46 1.392(4) . ?
C45 C48 1.524(4) . ?
C46 C47 1.390(4) . ?
N5 C49 1.383(3) . ?
C49 C54 1.423(3) . ?
C49 C50 1.427(3) . ?
C50 C51 1.397(3) . ?
C50 C55 1.520(4) . ?
C51 C52 1.386(4) . ?
C52 C53 1.388(4) . ?
C53 C54 1.391(4) . ?
C54 C58 1.523(4) . ?
C55 C56 1.533(4) . ?
C55 C57 1.537(4) . ?
C58 C60 1.517(4) . ?
C58 C59 1.518(4) . ?
C61 C62 1.392(6) . ?
C61 C66 1.418(6) . ?
C61 C67 1.515(6) . ?
C62 C63 1.349(6) . ?
C63 C64 1.344(7) . ?
C64 C65 1.344(6) . ?
C65 C66 1.370(6) . ?
C68 C69 1.514(6) . ?
C68 C68 1.553(8) 3_575 ?
C69 C70' 1.525(6) . ?
C69 C70 1.525(6) . ?
C70' C71' 1.470(10) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Zr1 N1 C4 71.6(2) . . . . ?
N2 Zr1 N1 C4 -34.7(2) . . . . ?
N4 Zr1 N1 C4 -176.8(2) . . . . ?
N3 Zr1 N1 C4 -106.6(2) . . . . ?
N5 Zr1 N1 C1 -87.6(2) . . . . ?
N2 Zr1 N1 C1 166.1(2) . . . . ?
N4 Zr1 N1 C1 24.0(2) . . . . ?
N3 Zr1 N1 C1 94.2(2) . . . . ?
N5 Zr1 N2 C6 -70.0(2) . . . . ?
N1 Zr1 N2 C6 37.0(2) . . . . ?
N4 Zr1 N2 C6 108.6(2) . . . . ?
N3 Zr1 N2 C6 179.4(2) . . . . ?
N5 Zr1 N2 C9 76.5(2) . . . . ?
N1 Zr1 N2 C9 -176.5(2) . . . . ?
N4 Zr1 N2 C9 -104.8(2) . . . . ?
N3 Zr1 N2 C9 -34.1(2) . . . . ?
N5 Zr1 N3 C14 79.3(2) . . . . ?
N2 Zr1 N3 C14 -174.7(2) . . . . ?
N1 Zr1 N3 C14 -102.6(2) . . . . ?
N4 Zr1 N3 C14 -32.4(2) . . . . ?
N5 Zr1 N3 C11 -75.9(2) . . . . ?
N2 Zr1 N3 C11 30.2(2) . . . . ?
N1 Zr1 N3 C11 102.2(2) . . . . ?
N4 Zr1 N3 C11 172.5(2) . . . . ?
N5 Zr1 N4 C16 -80.8(2) . . . . ?
N2 Zr1 N4 C16 100.6(2) . . . . ?
N1 Zr1 N4 C16 172.5(2) . . . . ?
N3 Zr1 N4 C16 29.7(2) . . . . ?
N5 Zr1 N4 C19 85.3(2) . . . . ?
N2 Zr1 N4 C19 -93.3(2) . . . . ?
N1 Zr1 N4 C19 -21.4(2) . . . . ?
N3 Zr1 N4 C19 -164.2(2) . . . . ?
C4 N1 C1 C20 178.9(2) . . . . ?
Zr1 N1 C1 C20 -19.3(3) . . . . ?
C4 N1 C1 C2 -1.0(3) . . . . ?
Zr1 N1 C1 C2 160.8(2) . . . . ?
N1 C1 C2 C3 0.0(3) . . . . ?
C20 C1 C2 C3 -179.9(2) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 N1 C4 C5 -176.0(2) . . . . ?
Zr1 N1 C4 C5 21.2(3) . . . . ?
C1 N1 C4 C3 1.6(3) . . . . ?
Zr1 N1 C4 C3 -161.2(2) . . . . ?
C2 C3 C4 N1 -1.6(3) . . . . ?
C2 C3 C4 C5 176.0(3) . . . . ?
N1 C4 C5 C6 6.2(4) . . . . ?
C3 C4 C5 C6 -171.0(2) . . . . ?
N1 C4 C5 C21 -173.3(2) . . . . ?
C3 C4 C5 C21 9.5(4) . . . . ?
C9 N2 C6 C5 -178.2(2) . . . . ?
Zr1 N2 C6 C5 -26.9(3) . . . . ?
C9 N2 C6 C7 0.4(3) . . . . ?
Zr1 N2 C6 C7 151.7(2) . . . . ?
C4 C5 C6 N2 -2.9(4) . . . . ?
C21 C5 C6 N2 176.6(2) . . . . ?
C4 C5 C6 C7 178.7(2) . . . . ?
C21 C5 C6 C7 -1.7(4) . . . . ?
N2 C6 C7 C8 -0.3(3) . . . . ?
C5 C6 C7 C8 178.3(2) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C6 N2 C9 C10 177.8(2) . . . . ?
Zr1 N2 C9 C10 27.3(3) . . . . ?
C6 N2 C9 C8 -0.4(3) . . . . ?
Zr1 N2 C9 C8 -150.9(2) . . . . ?
C7 C8 C9 N2 0.2(3) . . . . ?
C7 C8 C9 C10 -178.0(2) . . . . ?
N2 C9 C10 C11 -0.8(4) . . . . ?
C8 C9 C10 C11 177.2(2) . . . . ?
N2 C9 C10 C28 -177.6(2) . . . . ?
C8 C9 C10 C28 0.3(4) . . . . ?
C14 N3 C11 C10 -177.5(2) . . . . ?
Zr1 N3 C11 C10 -18.6(3) . . . . ?
C14 N3 C11 C12 1.3(3) . . . . ?
Zr1 N3 C11 C12 160.2(2) . . . . ?
C9 C10 C11 N3 -3.9(4) . . . . ?
C28 C10 C11 N3 173.0(2) . . . . ?
C9 C10 C11 C12 177.5(2) . . . . ?
C28 C10 C11 C12 -5.6(4) . . . . ?
N3 C11 C12 C13 -2.2(3) . . . . ?
C10 C11 C12 C13 176.6(2) . . . . ?
C11 C12 C13 C14 2.1(3) . . . . ?
C11 N3 C14 C15 -179.6(2) . . . . ?
Zr1 N3 C14 C15 21.6(3) . . . . ?
C11 N3 C14 C13 0.0(2) . . . . ?
Zr1 N3 C14 C13 -158.8(2) . . . . ?
C12 C13 C14 N3 -1.3(3) . . . . ?
C12 C13 C14 C15 178.3(2) . . . . ?
N3 C14 C15 C16 7.2(4) . . . . ?
C13 C14 C15 C16 -172.3(2) . . . . ?
N3 C14 C15 C35 -172.3(2) . . . . ?
C13 C14 C15 C35 8.2(4) . . . . ?
C19 N4 C16 C15 175.2(2) . . . . ?
Zr1 N4 C16 C15 -16.5(3) . . . . ?
C19 N4 C16 C17 -0.3(3) . . . . ?
Zr1 N4 C16 C17 168.1(2) . . . . ?
C14 C15 C16 N4 -10.0(4) . . . . ?
C35 C15 C16 N4 169.5(2) . . . . ?
C14 C15 C16 C17 164.7(2) . . . . ?
C35 C15 C16 C17 -15.7(3) . . . . ?
N4 C16 C17 C18 0.6(3) . . . . ?
C15 C16 C17 C18 -174.9(2) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C16 N4 C19 C20 -178.0(2) . . . . ?
Zr1 N4 C19 C20 14.0(3) . . . . ?
C16 N4 C19 C18 -0.1(2) . . . . ?
Zr1 N4 C19 C18 -168.1(2) . . . . ?
C17 C18 C19 N4 0.5(3) . . . . ?
C17 C18 C19 C20 178.4(2) . . . . ?
N4 C19 C20 C1 2.1(4) . . . . ?
C18 C19 C20 C1 -175.4(2) . . . . ?
N4 C19 C20 C42 -179.8(2) . . . . ?
C18 C19 C20 C42 2.6(4) . . . . ?
N1 C1 C20 C19 0.6(4) . . . . ?
C2 C1 C20 C19 -179.5(2) . . . . ?
N1 C1 C20 C42 -177.4(2) . . . . ?
C2 C1 C20 C42 2.4(4) . . . . ?
C4 C5 C21 C26 -103.4(3) . . . . ?
C6 C5 C21 C26 77.0(3) . . . . ?
C4 C5 C21 C22 77.6(3) . . . . ?
C6 C5 C21 C22 -102.0(3) . . . . ?
C26 C21 C22 C23 -0.9(4) . . . . ?
C5 C21 C22 C23 178.2(3) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C22 C23 C24 C27 -178.4(3) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C27 C24 C25 C26 177.8(3) . . . . ?
C22 C21 C26 C25 0.2(4) . . . . ?
C5 C21 C26 C25 -178.8(3) . . . . ?
C24 C25 C26 C21 0.5(5) . . . . ?
C9 C10 C28 C33 -67.0(3) . . . . ?
C11 C10 C28 C33 115.8(3) . . . . ?
C9 C10 C28 C29 112.5(3) . . . . ?
C11 C10 C28 C29 -64.7(3) . . . . ?
C33 C28 C29 C30 0.7(4) . . . . ?
C10 C28 C29 C30 -178.8(3) . . . . ?
C28 C29 C30 C31 0.4(5) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C29 C30 C31 C34 178.0(3) . . . . ?
C30 C31 C32 C33 0.0(5) . . . . ?
C34 C31 C32 C33 -178.7(3) . . . . ?
C29 C28 C33 C32 -1.4(4) . . . . ?
C10 C28 C33 C32 178.1(3) . . . . ?
C31 C32 C33 C28 1.1(5) . . . . ?
C14 C15 C35 C40 -62.6(3) . . . . ?
C16 C15 C35 C40 117.9(3) . . . . ?
C14 C15 C35 C36 117.1(3) . . . . ?
C16 C15 C35 C36 -62.5(3) . . . . ?
C40 C35 C36 C37 1.2(4) . . . . ?
C15 C35 C36 C37 -178.5(2) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C36 C37 C38 C41 -179.9(3) . . . . ?
C37 C38 C39 C40 0.6(4) . . . . ?
C41 C38 C39 C40 -179.8(3) . . . . ?
C38 C39 C40 C35 0.0(4) . . . . ?
C36 C35 C40 C39 -0.9(4) . . . . ?
C15 C35 C40 C39 178.8(2) . . . . ?
C19 C20 C42 C43 66.8(3) . . . . ?
C1 C20 C42 C43 -114.9(3) . . . . ?
C19 C20 C42 C47 -112.5(3) . . . . ?
C1 C20 C42 C47 65.8(3) . . . . ?
C47 C42 C43 C44 0.0(4) . . . . ?
C20 C42 C43 C44 -179.3(2) . . . . ?
C42 C43 C44 C45 -1.1(5) . . . . ?
C43 C44 C45 C46 1.8(5) . . . . ?
C43 C44 C45 C48 -178.7(3) . . . . ?
C44 C45 C46 C47 -1.5(5) . . . . ?
C48 C45 C46 C47 178.9(3) . . . . ?
C45 C46 C47 C42 0.5(5) . . . . ?
C43 C42 C47 C46 0.3(4) . . . . ?
C20 C42 C47 C46 179.6(3) . . . . ?
N2 Zr1 N5 C49 -141.2(13) . . . . ?
N1 Zr1 N5 C49 129.8(13) . . . . ?
N4 Zr1 N5 C49 39.8(13) . . . . ?
N3 Zr1 N5 C49 -51.5(13) . . . . ?
Zr1 N5 C49 C54 26.8(14) . . . . ?
Zr1 N5 C49 C50 -152.9(12) . . . . ?
N5 C49 C50 C51 177.9(2) . . . . ?
C54 C49 C50 C51 -1.9(3) . . . . ?
N5 C49 C50 C55 -1.7(3) . . . . ?
C54 C49 C50 C55 178.6(2) . . . . ?
C49 C50 C51 C52 0.0(4) . . . . ?
C55 C50 C51 C52 179.5(3) . . . . ?
C50 C51 C52 C53 1.5(4) . . . . ?
C51 C52 C53 C54 -1.1(4) . . . . ?
C52 C53 C54 C49 -0.8(4) . . . . ?
C52 C53 C54 C58 177.4(3) . . . . ?
N5 C49 C54 C53 -177.5(2) . . . . ?
C50 C49 C54 C53 2.2(4) . . . . ?
N5 C49 C54 C58 4.3(3) . . . . ?
C50 C49 C54 C58 -176.0(2) . . . . ?
C51 C50 C55 C56 26.5(3) . . . . ?
C49 C50 C55 C56 -153.9(2) . . . . ?
C51 C50 C55 C57 -98.7(3) . . . . ?
C49 C50 C55 C57 80.8(3) . . . . ?
C53 C54 C58 C60 28.2(4) . . . . ?
C49 C54 C58 C60 -153.7(3) . . . . ?
C53 C54 C58 C59 -97.9(3) . . . . ?
C49 C54 C58 C59 80.2(3) . . . . ?
C66 C61 C62 C63 0.4(6) . . . . ?
C67 C61 C62 C63 -179.6(4) . . . . ?
C61 C62 C63 C64 -1.2(7) . . . . ?
C62 C63 C64 C65 1.2(8) . . . . ?
C63 C64 C65 C66 -0.4(8) . . . . ?
C64 C65 C66 C61 -0.3(8) . . . . ?
C62 C61 C66 C65 0.3(6) . . . . ?
C67 C61 C66 C65 -179.7(4) . . . . ?
C68 C68 C69 C70' -177.1(4) 3_575 . . . ?
C68 C68 C69 C70 -177.1(4) 3_575 . . . ?
C68 C69 C70' C71' 67.2(8) . . . . ?
C70 C69 C70' C71' 0.0(1000) . . . . ?
