#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002132.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_7002132
loop_
_publ_author_name
'Munhá, Rui F.'
'Veiros, Luis F.'
'Duarte, M. Teresa'
'Fryzuk, Michael D.'
'Martins, Ana M.'
_publ_section_title
;
 Synthesis and structural studies of amido, hydrazido and imido
 zirconium(iv) complexes incorporating a diamido/diamine cyclam-based
 ligand
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7494
_journal_page_last               7508
_journal_paper_doi               10.1039/b907335c
_journal_year                    2009
_chemical_formula_moiety         'C36 H51 N5 Zr'
_chemical_formula_sum            'C36 H51 N5 Zr'
_chemical_formula_weight         645.04
_chemical_name_systematic
;
(Bn2Cyclam)Zr(N2,6iPr-Ph)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                101.146(11)
_cell_angle_beta                 95.359(12)
_cell_angle_gamma                110.215(8)
_cell_formula_units_Z            2
_cell_length_a                   9.2564(15)
_cell_length_b                   10.6519(16)
_cell_length_c                   19.043(4)
_cell_measurement_reflns_used    4264
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      1.11
_cell_volume                     1702.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21535
_diffrn_reflns_theta_full        25.80
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0475P)²+0.0773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                4878
_reflns_number_total             6378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907335c.txt
_cod_data_source_block           Compound7
_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_sg_symbol_H-M      P-1
_cod_database_code               7002132
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 0.77224(3) 0.19606(3) 0.763943(15) 0.01788(10) Uani 1 1 d . . .
N1 N 0.7167(3) 0.2810(2) 0.87827(13) 0.0243(6) Uani 1 1 d . . .
N3 N 0.8581(3) 0.2597(2) 0.65928(12) 0.0218(5) Uani 1 1 d . . .
N2 N 0.5761(3) 0.2467(2) 0.73625(13) 0.0256(6) Uani 1 1 d . . .
C25 C 0.7248(3) -0.1281(3) 0.74339(14) 0.0170(6) Uani 1 1 d . . .
N5 N 0.7407(3) 0.0079(2) 0.75190(12) 0.0209(5) Uani 1 1 d . . .
C19 C 0.9935(4) 0.1823(3) 0.55702(16) 0.0259(7) Uani 1 1 d . . .
C26 C 0.5882(3) -0.2377(3) 0.70113(15) 0.0211(6) Uani 1 1 d . B .
N4 N 1.0039(3) 0.3394(2) 0.80399(13) 0.0259(6) Uani 1 1 d . . .
C11 C 0.6104(3) 0.1602(3) 0.90253(15) 0.0241(7) Uani 1 1 d . . .
H11A H 0.6644 0.0977 0.9065 0.029 Uiso 1 1 calc R . .
H11B H 0.5188 0.1112 0.8649 0.029 Uiso 1 1 calc R . .
C28 C 0.6921(4) -0.4058(3) 0.72714(16) 0.0273(7) Uani 1 1 d . . .
H28 H 0.6808 -0.4974 0.7222 0.033 Uiso 1 1 calc R . .
C27 C 0.5758(3) -0.3727(3) 0.69352(15) 0.0235(7) Uani 1 1 d . . .
H27 H 0.4871 -0.4432 0.6651 0.028 Uiso 1 1 calc R . .
C30 C 0.8442(3) -0.1642(3) 0.77739(15) 0.0216(7) Uani 1 1 d . . .
C18 C 0.9231(4) 0.1567(3) 0.62338(15) 0.0257(7) Uani 1 1 d . . .
H18A H 1.0024 0.1530 0.6591 0.031 Uiso 1 1 calc R . .
H18B H 0.8395 0.0665 0.6100 0.031 Uiso 1 1 calc R . .
C17 C 0.4314(4) 0.2367(3) 0.97809(16) 0.0298(7) Uani 1 1 d . . .
H17 H 0.3779 0.2433 0.9360 0.036 Uiso 1 1 calc R . .
C31 C 0.4589(3) -0.2052(3) 0.66256(15) 0.0255(7) Uani 1 1 d . . .
H31 H 0.4736 -0.1098 0.6852 0.031 Uiso 1 1 calc R A 1
C12 C 0.5564(3) 0.1945(3) 0.97364(16) 0.0241(7) Uani 1 1 d . . .
C9 C 0.9903(4) 0.3027(3) 0.92605(16) 0.0316(8) Uani 1 1 d . . .
H9A H 0.9421 0.2031 0.9091 0.038 Uiso 1 1 calc R . .
H9B H 1.0532 0.3240 0.9736 0.038 Uiso 1 1 calc R . .
C4 C 0.5689(4) 0.1598(3) 0.60737(16) 0.0300(7) Uani 1 1 d . . .
H4A H 0.5816 0.0763 0.6147 0.036 Uiso 1 1 calc R . .
H4B H 0.5053 0.1373 0.5599 0.036 Uiso 1 1 calc R . .
C20 C 0.9057(4) 0.1144(3) 0.48806(16) 0.0330(8) Uani 1 1 d . . .
H20 H 0.8033 0.0533 0.4833 0.040 Uiso 1 1 calc R . .
C29 C 0.8252(4) -0.3008(3) 0.76810(15) 0.0254(7) Uani 1 1 d . . .
H29 H 0.9042 -0.3230 0.7900 0.031 Uiso 1 1 calc R . .
C5 C 0.7288(3) 0.2665(3) 0.60796(16) 0.0253(7) Uani 1 1 d . . .
H5A H 0.7528 0.2534 0.5592 0.030 Uiso 1 1 calc R . .
H5B H 0.7248 0.3577 0.6215 0.030 Uiso 1 1 calc R . .
C34 C 0.9908(3) -0.0529(3) 0.82424(16) 0.0281(7) Uani 1 1 d . . .
H34 H 0.9873 0.0365 0.8205 0.034 Uiso 1 1 calc R . .
C8 C 1.0959(4) 0.3597(3) 0.87365(16) 0.0323(8) Uani 1 1 d . . .
H8A H 1.1552 0.4574 0.8936 0.039 Uiso 1 1 calc R . .
H8B H 1.1693 0.3135 0.8676 0.039 Uiso 1 1 calc R . .
C13 C 0.6303(4) 0.1820(3) 1.03706(17) 0.0326(8) Uani 1 1 d . . .
H13 H 0.7136 0.1523 1.0355 0.039 Uiso 1 1 calc R . .
C2 C 0.5084(4) 0.3051(3) 0.79418(17) 0.0309(8) Uani 1 1 d . . .
H2A H 0.4210 0.2331 0.8045 0.037 Uiso 1 1 calc R . .
H2B H 0.4709 0.3724 0.7796 0.037 Uiso 1 1 calc R . .
C3 C 0.4822(4) 0.2069(3) 0.66529(16) 0.0290(7) Uani 1 1 d . . .
H3A H 0.4586 0.2843 0.6554 0.035 Uiso 1 1 calc R . .
H3B H 0.3842 0.1324 0.6637 0.035 Uiso 1 1 calc R . .
C6 C 0.9814(4) 0.3993(3) 0.68860(16) 0.0284(7) Uani 1 1 d . . .
H6A H 0.9323 0.4650 0.7031 0.034 Uiso 1 1 calc R . .
H6B H 1.0395 0.4263 0.6507 0.034 Uiso 1 1 calc R . .
C10 C 0.8628(4) 0.3622(3) 0.93277(16) 0.0312(8) Uani 1 1 d . . .
H10A H 0.8374 0.3659 0.9812 0.037 Uiso 1 1 calc R . .
H10B H 0.9029 0.4559 0.9269 0.037 Uiso 1 1 calc R . .
C1 C 0.6364(4) 0.3742(3) 0.86177(16) 0.0298(7) Uani 1 1 d . . .
H1A H 0.7127 0.4573 0.8541 0.036 Uiso 1 1 calc R . .
H1B H 0.5903 0.4007 0.9031 0.036 Uiso 1 1 calc R . .
C7 C 1.0938(4) 0.4041(3) 0.75346(16) 0.0310(7) Uani 1 1 d . . .
H7A H 1.1610 0.3557 0.7375 0.037 Uiso 1 1 calc R . .
H7B H 1.1591 0.4990 0.7771 0.037 Uiso 1 1 calc R . .
C32 C 0.2952(4) -0.2974(4) 0.6697(2) 0.0549(11) Uani 1 1 d . B 1
H32A H 0.2885 -0.2911 0.7202 0.082 Uiso 1 1 calc R B 1
H32B H 0.2753 -0.3912 0.6456 0.082 Uiso 1 1 calc R B 1
H32C H 0.2190 -0.2678 0.6477 0.082 Uiso 1 1 calc R B 1
C24 C 1.1460(4) 0.2702(4) 0.56184(19) 0.0401(9) Uani 1 1 d . . .
H24 H 1.2078 0.3149 0.6074 0.048 Uiso 1 1 calc R . .
C16 C 0.3840(4) 0.2694(4) 1.04370(18) 0.0380(8) Uani 1 1 d . . .
H16 H 0.3005 0.2989 1.0454 0.046 Uiso 1 1 calc R . .
C15 C 0.4605(4) 0.2584(4) 1.10638(18) 0.0402(9) Uani 1 1 d . . .
H15 H 0.4300 0.2814 1.1507 0.048 Uiso 1 1 calc R . .
C33 C 0.4678(5) -0.2145(4) 0.58405(19) 0.0545(11) Uani 1 1 d . B .
H33A H 0.3850 -0.1930 0.5615 0.082 Uiso 1 1 calc R . .
H33B H 0.4573 -0.3063 0.5607 0.082 Uiso 1 1 calc R . .
H33C H 0.5668 -0.1502 0.5794 0.082 Uiso 1 1 calc R . .
C14 C 0.5825(4) 0.2129(4) 1.10275(17) 0.0396(9) Uani 1 1 d . . .
H14 H 0.6331 0.2030 1.1447 0.047 Uiso 1 1 calc R . .
C23 C 1.2089(5) 0.2931(4) 0.4999(2) 0.0515(10) Uani 1 1 d . . .
H23 H 1.3114 0.3536 0.5043 0.062 Uiso 1 1 calc R . .
C35 C 1.1388(4) -0.0612(4) 0.7991(2) 0.0642(13) Uani 1 1 d . . .
H35A H 1.2283 0.0112 0.8302 0.096 Uiso 1 1 calc R . .
H35B H 1.1377 -0.0512 0.7500 0.096 Uiso 1 1 calc R . .
H35C H 1.1441 -0.1489 0.8011 0.096 Uiso 1 1 calc R . .
C36 C 0.9974(5) -0.0578(4) 0.90355(19) 0.0572(11) Uani 1 1 d . . .
H36A H 1.0910 0.0139 0.9319 0.086 Uiso 1 1 calc R . .
H36B H 0.9975 -0.1457 0.9085 0.086 Uiso 1 1 calc R . .
H36C H 0.9078 -0.0446 0.9204 0.086 Uiso 1 1 calc R . .
C22 C 1.1198(5) 0.2263(4) 0.4319(2) 0.0502(10) Uani 1 1 d . . .
H22 H 1.1612 0.2416 0.3903 0.060 Uiso 1 1 calc R . .
C21 C 0.9688(5) 0.1367(4) 0.42656(18) 0.0429(9) Uani 1 1 d . . .
H21 H 0.9083 0.0905 0.3809 0.051 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'
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 117.89(10) . . ?
N5 Zr1 N4 116.62(10) . . ?
N2 Zr1 N4 125.49(9) . . ?
N5 Zr1 N3 106.99(9) . . ?
N2 Zr1 N3 87.36(9) . . ?
N4 Zr1 N3 76.89(9) . . ?
N5 Zr1 N1 109.57(9) . . ?
N2 Zr1 N1 76.76(9) . . ?
N4 Zr1 N1 85.83(9) . . ?
N3 Zr1 N1 143.43(8) . . ?
C1 N1 C10 109.6(2) . . ?
C1 N1 C11 112.2(2) . . ?
C10 N1 C11 112.2(2) . . ?
C1 N1 Zr1 102.74(17) . . ?
C10 N1 Zr1 111.68(17) . . ?
C11 N1 Zr1 108.13(16) . . ?
C6 N3 C5 110.3(2) . . ?
C6 N3 C18 112.2(2) . . ?
C5 N3 C18 111.2(2) . . ?
C6 N3 Zr1 103.19(17) . . ?
C5 N3 Zr1 111.80(17) . . ?
C18 N3 Zr1 107.88(17) . . ?
C3 N2 C2 113.9(2) . . ?
C3 N2 Zr1 125.96(18) . . ?
C2 N2 Zr1 119.16(18) . . ?
N5 C25 C26 121.3(2) . . ?
N5 C25 C30 121.1(2) . . ?
C26 C25 C30 117.6(2) . . ?
C25 N5 Zr1 177.4(2) . . ?
C24 C19 C20 117.9(3) . . ?
C24 C19 C18 122.0(3) . . ?
C20 C19 C18 120.1(3) . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 C31 120.2(3) . . ?
C25 C26 C31 119.8(2) . . ?
C8 N4 C7 113.8(2) . . ?
C8 N4 Zr1 126.3(2) . . ?
C7 N4 Zr1 118.55(18) . . ?
N1 C11 C12 116.0(2) . . ?
N1 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
N1 C11 H11B 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C26 C27 C28 121.6(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C29 C30 C25 119.9(3) . . ?
C29 C30 C34 119.8(3) . . ?
C25 C30 C34 120.3(2) . . ?
C19 C18 N3 116.9(2) . . ?
C19 C18 H18A 108.1 . . ?
N3 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
N3 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C12 C17 C16 121.6(3) . . ?
C12 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C33 C31 C26 111.7(3) . . ?
C33 C31 C32 109.1(3) . . ?
C26 C31 C32 113.1(3) . . ?
C33 C31 H31 107.6 . . ?
C26 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C17 C12 C13 117.6(3) . . ?
C17 C12 C11 122.1(3) . . ?
C13 C12 C11 120.3(3) . . ?
C10 C9 C8 112.1(3) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C5 C4 C3 113.9(2) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C30 C29 C28 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
N3 C5 C4 113.6(2) . . ?
N3 C5 H5A 108.8 . . ?
C4 C5 H5A 108.8 . . ?
N3 C5 H5B 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C30 C34 C36 111.3(3) . . ?
C30 C34 C35 112.5(3) . . ?
C36 C34 C35 109.8(3) . . ?
C30 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
N4 C8 C9 110.4(2) . . ?
N4 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N4 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
N2 C2 C1 107.7(2) . . ?
N2 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N2 C3 C4 110.3(2) . . ?
N2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N3 C6 C7 112.1(2) . . ?
N3 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
N3 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N1 C10 C9 113.5(2) . . ?
N1 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N1 C1 C2 111.8(2) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N4 C7 C6 108.7(2) . . ?
N4 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
N4 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C24 C23 121.2(3) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C22 C23 118.9(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
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 1.887(2) . ?
Zr1 N2 2.115(2) . ?
Zr1 N4 2.119(2) . ?
Zr1 N3 2.347(2) . ?
Zr1 N1 2.365(2) . ?
N1 C1 1.491(4) . ?
N1 C10 1.496(4) . ?
N1 C11 1.509(4) . ?
N3 C6 1.488(4) . ?
N3 C5 1.504(3) . ?
N3 C18 1.508(3) . ?
N2 C3 1.437(4) . ?
N2 C2 1.460(4) . ?
C25 N5 1.379(3) . ?
C25 C26 1.427(4) . ?
C25 C30 1.430(4) . ?
C19 C24 1.381(5) . ?
C19 C20 1.391(4) . ?
C19 C18 1.504(4) . ?
C26 C27 1.380(4) . ?
C26 C31 1.521(4) . ?
N4 C8 1.443(4) . ?
N4 C7 1.450(4) . ?
C11 C12 1.509(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C28 C29 1.381(4) . ?
C28 C27 1.383(4) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C30 C29 1.378(4) . ?
C30 C34 1.515(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 C12 1.383(4) . ?
C17 C16 1.384(4) . ?
C17 H17 0.9300 . ?
C31 C33 1.491(4) . ?
C31 C32 1.530(5) . ?
C31 H31 0.9800 . ?
C12 C13 1.384(4) . ?
C9 C10 1.525(4) . ?
C9 C8 1.525(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 C5 1.520(4) . ?
C4 C3 1.531(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9300 . ?
C29 H29 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C34 C36 1.518(4) . ?
C34 C35 1.518(5) . ?
C34 H34 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9300 . ?
C2 C1 1.532(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 C7 1.520(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C24 C23 1.389(5) . ?
C24 H24 0.9300 . ?
C16 C15 1.376(5) . ?
C16 H16 0.9300 . ?
C15 C14 1.377(5) . ?
C15 H15 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C14 H14 0.9300 . ?
C23 C22 1.380(5) . ?
C23 H23 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C22 C21 1.374(5) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
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 C1 -141.01(18) . . . . ?
N2 Zr1 N1 C1 -25.78(18) . . . . ?
N4 Zr1 N1 C1 102.19(19) . . . . ?
N3 Zr1 N1 C1 40.9(2) . . . . ?
N5 Zr1 N1 C10 101.59(19) . . . . ?
N2 Zr1 N1 C10 -143.2(2) . . . . ?
N4 Zr1 N1 C10 -15.21(19) . . . . ?
N3 Zr1 N1 C10 -76.5(2) . . . . ?
N5 Zr1 N1 C11 -22.28(19) . . . . ?
N2 Zr1 N1 C11 92.96(18) . . . . ?
N4 Zr1 N1 C11 -139.08(18) . . . . ?
N3 Zr1 N1 C11 159.60(16) . . . . ?
N5 Zr1 N3 C6 -139.68(17) . . . . ?
N2 Zr1 N3 C6 101.93(17) . . . . ?
N4 Zr1 N3 C6 -25.48(16) . . . . ?
N1 Zr1 N3 C6 38.5(2) . . . . ?
N5 Zr1 N3 C5 101.74(18) . . . . ?
N2 Zr1 N3 C5 -16.65(17) . . . . ?
N4 Zr1 N3 C5 -144.06(19) . . . . ?
N1 Zr1 N3 C5 -80.1(2) . . . . ?
N5 Zr1 N3 C18 -20.79(19) . . . . ?
N2 Zr1 N3 C18 -139.18(18) . . . . ?
N4 Zr1 N3 C18 93.41(18) . . . . ?
N1 Zr1 N3 C18 157.37(16) . . . . ?
N5 Zr1 N2 C3 -61.8(3) . . . . ?
N4 Zr1 N2 C3 117.8(2) . . . . ?
N3 Zr1 N2 C3 46.0(2) . . . . ?
N1 Zr1 N2 C3 -167.2(3) . . . . ?
N5 Zr1 N2 C2 106.1(2) . . . . ?
N4 Zr1 N2 C2 -74.2(2) . . . . ?
N3 Zr1 N2 C2 -146.1(2) . . . . ?
N1 Zr1 N2 C2 0.7(2) . . . . ?
N5 C25 C26 C27 179.9(3) . . . . ?
C30 C25 C26 C27 -0.8(4) . . . . ?
N5 C25 C26 C31 1.9(4) . . . . ?
C30 C25 C26 C31 -178.8(2) . . . . ?
N5 Zr1 N4 C8 -61.9(2) . . . . ?
N2 Zr1 N4 C8 118.4(2) . . . . ?
N3 Zr1 N4 C8 -164.5(2) . . . . ?
N1 Zr1 N4 C8 47.9(2) . . . . ?
N5 Zr1 N4 C7 104.1(2) . . . . ?
N2 Zr1 N4 C7 -75.6(2) . . . . ?
N3 Zr1 N4 C7 1.44(19) . . . . ?
N1 Zr1 N4 C7 -146.1(2) . . . . ?
C1 N1 C11 C12 -65.1(3) . . . . ?
C10 N1 C11 C12 58.7(3) . . . . ?
Zr1 N1 C11 C12 -177.69(19) . . . . ?
C25 C26 C27 C28 1.2(4) . . . . ?
C31 C26 C27 C28 179.2(3) . . . . ?
C29 C28 C27 C26 -1.4(4) . . . . ?
N5 C25 C30 C29 179.9(3) . . . . ?
C26 C25 C30 C29 0.6(4) . . . . ?
N5 C25 C30 C34 0.5(4) . . . . ?
C26 C25 C30 C34 -178.8(2) . . . . ?
C24 C19 C18 N3 83.7(3) . . . . ?
C20 C19 C18 N3 -97.7(3) . . . . ?
C6 N3 C18 C19 -63.7(3) . . . . ?
C5 N3 C18 C19 60.4(3) . . . . ?
Zr1 N3 C18 C19 -176.7(2) . . . . ?
C27 C26 C31 C33 -78.3(4) . . . . ?
C25 C26 C31 C33 99.7(3) . . . . ?
C27 C26 C31 C32 45.3(4) . . . . ?
C25 C26 C31 C32 -136.7(3) . . . . ?
C16 C17 C12 C13 1.9(5) . . . . ?
C16 C17 C12 C11 -179.2(3) . . . . ?
N1 C11 C12 C17 82.4(4) . . . . ?
N1 C11 C12 C13 -98.7(3) . . . . ?
C24 C19 C20 C21 -1.2(4) . . . . ?
C18 C19 C20 C21 -179.9(3) . . . . ?
C25 C30 C29 C28 -0.7(4) . . . . ?
C34 C30 C29 C28 178.6(3) . . . . ?
C27 C28 C29 C30 1.1(5) . . . . ?
C6 N3 C5 C4 -148.5(2) . . . . ?
C18 N3 C5 C4 86.3(3) . . . . ?
Zr1 N3 C5 C4 -34.3(3) . . . . ?
C3 C4 C5 N3 87.1(3) . . . . ?
C29 C30 C34 C36 -67.3(4) . . . . ?
C25 C30 C34 C36 112.0(3) . . . . ?
C29 C30 C34 C35 56.3(4) . . . . ?
C25 C30 C34 C35 -124.4(3) . . . . ?
C7 N4 C8 C9 173.6(2) . . . . ?
Zr1 N4 C8 C9 -19.8(3) . . . . ?
C10 C9 C8 N4 -54.2(3) . . . . ?
C17 C12 C13 C14 -1.1(5) . . . . ?
C11 C12 C13 C14 180.0(3) . . . . ?
C3 N2 C2 C1 -166.3(2) . . . . ?
Zr1 N2 C2 C1 24.4(3) . . . . ?
C2 N2 C3 C4 174.6(2) . . . . ?
Zr1 N2 C3 C4 -16.9(4) . . . . ?
C5 C4 C3 N2 -56.0(3) . . . . ?
C5 N3 C6 C7 166.3(2) . . . . ?
C18 N3 C6 C7 -69.1(3) . . . . ?
Zr1 N3 C6 C7 46.7(3) . . . . ?
C1 N1 C10 C9 -151.0(3) . . . . ?
C11 N1 C10 C9 83.7(3) . . . . ?
Zr1 N1 C10 C9 -37.8(3) . . . . ?
C8 C9 C10 N1 89.1(3) . . . . ?
C10 N1 C1 C2 166.7(3) . . . . ?
C11 N1 C1 C2 -68.0(3) . . . . ?
Zr1 N1 C1 C2 47.8(3) . . . . ?
N2 C2 C1 N1 -49.8(3) . . . . ?
C8 N4 C7 C6 -169.2(2) . . . . ?
Zr1 N4 C7 C6 23.1(3) . . . . ?
N3 C6 C7 N4 -48.3(3) . . . . ?
C20 C19 C24 C23 1.6(5) . . . . ?
C18 C19 C24 C23 -179.7(3) . . . . ?
C12 C17 C16 C15 -0.9(5) . . . . ?
C17 C16 C15 C14 -0.8(5) . . . . ?
C16 C15 C14 C13 1.6(5) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C19 C24 C23 C22 -0.9(5) . . . . ?
C24 C23 C22 C21 -0.3(5) . . . . ?
C23 C22 C21 C20 0.7(5) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
