#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:39:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179856 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015277.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_7015277
loop_
_publ_author_name
'Unverhau, Kerstin'
'Kehr, Gerald'
'Fröhlich, Roland'
'Erker, Gerhard'
_publ_section_title
;
 Synthesis of [3]ferrocenophane-bridged Cp-amido zirconium complexes
 and ansa-zirconocene complexes and their use in catalytic
 polymerisation reactions.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3724
_journal_page_last               3736
_journal_paper_doi               10.1039/c0dt01430c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C27 H27 Cl2 Fe N Zr'
_chemical_formula_weight         583.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.068(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5580(3)
_cell_length_b                   13.6033(2)
_cell_length_c                   23.1772(4)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      4.08
_cell_volume                     4713.60(14)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28831
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         11012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0509
_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)+(0.0386P)²+14.0658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                9273
_reflns_number_total             11012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01430c.txt
_cod_data_source_block           erk5320
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7015277
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Fe1 Fe -0.08934(4) 0.45288(4) 0.27086(2) 0.03518(13) Uani 1 1 d . . .
Zr1 Zr 0.02777(2) 0.45917(3) 0.090638(16) 0.03426(10) Uani 1 1 d . . .
Cl1A Cl -0.04950(8) 0.59311(8) 0.01461(4) 0.0463(2) Uani 1 1 d . . .
Cl2A Cl 0.03905(9) 0.27870(8) 0.10140(5) 0.0530(3) Uani 1 1 d . . .
N1A N -0.0687(2) 0.4722(2) 0.13501(13) 0.0325(6) Uani 1 1 d . . .
C1A C -0.0134(3) 0.3408(3) 0.31392(18) 0.0436(9) Uani 1 1 d . . .
C2A C -0.0533(3) 0.3906(3) 0.35439(19) 0.0488(10) Uani 1 1 d . . .
H2A H -0.0222 0.4210 0.3906 0.059 Uiso 1 1 calc R . .
C3A C -0.1473(3) 0.3867(3) 0.3308(2) 0.0506(11) Uani 1 1 d . . .
H3A H -0.1894 0.4140 0.3485 0.061 Uiso 1 1 calc R . .
C4A C -0.1667(3) 0.3346(3) 0.2764(2) 0.0503(10) Uani 1 1 d . . .
H4A H -0.2242 0.3222 0.2510 0.060 Uiso 1 1 calc R . .
C5A C -0.0849(3) 0.3039(3) 0.26602(19) 0.0460(10) Uani 1 1 d . . .
H5A H -0.0790 0.2661 0.2334 0.055 Uiso 1 1 calc R . .
C6A C 0.0848(3) 0.3333(4) 0.31724(19) 0.0478(10) Uani 1 1 d . . .
H6A H 0.0994 0.2623 0.3195 0.057 Uiso 1 1 calc R . .
C7A C 0.1441(4) 0.3792(5) 0.3736(2) 0.0676(15) Uani 1 1 d . . .
H7A1 H 0.1296 0.4483 0.3748 0.101 Uiso 1 1 calc R . .
H7A2 H 0.2062 0.3723 0.3738 0.101 Uiso 1 1 calc R . .
H7A3 H 0.1347 0.3463 0.4085 0.101 Uiso 1 1 calc R . .
C8A C 0.1038(3) 0.3718(3) 0.2594(2) 0.0487(10) Uani 1 1 d . . .
H8A1 H 0.0635 0.3376 0.2253 0.058 Uiso 1 1 calc R . .
H8A2 H 0.1649 0.3527 0.2604 0.058 Uiso 1 1 calc R . .
C9A C 0.0943(3) 0.4837(3) 0.24658(18) 0.0422(9) Uani 1 1 d . . .
H9A H 0.1360 0.5174 0.2809 0.051 Uiso 1 1 calc R . .
C10A C 0.0019(3) 0.5255(3) 0.24053(17) 0.0359(8) Uani 1 1 d . . .
C11A C -0.0262(3) 0.5840(3) 0.28320(18) 0.0415(9) Uani 1 1 d . . .
H11A H 0.0112 0.6088 0.3194 0.050 Uiso 1 1 calc R . .
C12A C -0.1197(3) 0.5985(3) 0.26188(19) 0.0438(9) Uani 1 1 d . . .
H12A H -0.1552 0.6333 0.2818 0.053 Uiso 1 1 calc R . .
C13A C -0.1506(3) 0.5512(3) 0.20524(17) 0.0386(8) Uani 1 1 d . . .
H13A H -0.2105 0.5476 0.1819 0.046 Uiso 1 1 calc R . .
C14A C -0.0751(2) 0.5100(3) 0.18980(16) 0.0327(7) Uani 1 1 d . . .
C15A C -0.1466(3) 0.4284(3) 0.09130(17) 0.0382(8) Uani 1 1 d . . .
H15A H -0.1237 0.4071 0.0575 0.046 Uiso 1 1 calc R . .
C16A C -0.1771(3) 0.3339(3) 0.1149(2) 0.0514(11) Uani 1 1 d . . .
H16A H -0.1259 0.2915 0.1307 0.077 Uiso 1 1 calc R . .
H16B H -0.2202 0.3006 0.0825 0.077 Uiso 1 1 calc R . .
H16C H -0.2046 0.3496 0.1466 0.077 Uiso 1 1 calc R . .
C17A C -0.2237(3) 0.4982(3) 0.06291(17) 0.0395(9) Uani 1 1 d . . .
C18A C -0.3034(3) 0.4593(4) 0.0275(2) 0.0549(11) Uani 1 1 d . . .
H18A H -0.3083 0.3912 0.0207 0.066 Uiso 1 1 calc R . .
C19A C -0.3758(3) 0.5197(5) 0.0018(2) 0.0702(15) Uani 1 1 d . . .
H19A H -0.4295 0.4919 -0.0216 0.084 Uiso 1 1 calc R . .
C20A C -0.3698(3) 0.6188(4) 0.0103(2) 0.0617(13) Uani 1 1 d . . .
H20A H -0.4195 0.6593 -0.0063 0.074 Uiso 1 1 calc R . .
C21A C -0.2898(3) 0.6596(4) 0.0434(2) 0.0520(11) Uani 1 1 d . . .
H21A H -0.2846 0.7282 0.0485 0.062 Uiso 1 1 calc R . .
C22A C -0.2172(3) 0.5996(3) 0.06922(17) 0.0424(9) Uani 1 1 d . . .
H22A H -0.1630 0.6280 0.0913 0.051 Uiso 1 1 calc R . .
C30A C 0.1231(3) 0.5090(3) 0.19119(18) 0.0410(9) Uani 1 1 d . . .
C31A C 0.1774(3) 0.4524(4) 0.16343(19) 0.0475(10) Uani 1 1 d . . .
H31A H 0.2022 0.3906 0.1764 0.057 Uiso 1 1 calc R . .
C32A C 0.1877(3) 0.5045(4) 0.1134(2) 0.0517(11) Uani 1 1 d . . .
H32A H 0.2204 0.4834 0.0871 0.062 Uiso 1 1 calc R . .
C33A C 0.1414(3) 0.5924(4) 0.1096(2) 0.0506(10) Uani 1 1 d . . .
H33A H 0.1381 0.6417 0.0807 0.061 Uiso 1 1 calc R . .
C34A C 0.1001(3) 0.5953(3) 0.15651(18) 0.0431(9) Uani 1 1 d . . .
H34A H 0.0634 0.6462 0.1636 0.052 Uiso 1 1 calc R . .
Fe2 Fe -0.41151(4) 0.64489(4) 0.22933(2) 0.03640(13) Uani 1 1 d . . .
Zr2 Zr -0.54716(3) 0.65452(3) 0.394820(17) 0.03612(10) Uani 1 1 d . . .
Cl1B Cl -0.51109(8) 0.64059(9) 0.50256(5) 0.0537(3) Uani 1 1 d . . .
Cl2B Cl -0.57622(8) 0.82765(8) 0.38215(6) 0.0534(3) Uani 1 1 d . . .
N1B N -0.4427(2) 0.6331(2) 0.35967(14) 0.0374(7) Uani 1 1 d . . .
C1B C -0.4938(3) 0.7466(3) 0.18016(19) 0.0448(9) Uani 1 1 d . . .
C2B C -0.4403(3) 0.7044(3) 0.14512(19) 0.0480(10) Uani 1 1 d . . .
H2B H -0.4618 0.6711 0.1084 0.058 Uiso 1 1 calc R . .
C3B C -0.3496(3) 0.7218(4) 0.1753(2) 0.0496(10) Uani 1 1 d . . .
H3B H -0.3002 0.7013 0.1624 0.060 Uiso 1 1 calc R . .
C4B C -0.3457(3) 0.7753(3) 0.2283(2) 0.0507(11) Uani 1 1 d . . .
H4B H -0.2933 0.7965 0.2567 0.061 Uiso 1 1 calc R . .
C5B C -0.4347(3) 0.7913(3) 0.2311(2) 0.0456(9) Uani 1 1 d . . .
H5B H -0.4514 0.8257 0.2614 0.055 Uiso 1 1 calc R . .
C6B C -0.5937(3) 0.7403(4) 0.1681(2) 0.0558(12) Uani 1 1 d . . .
H6B H -0.6166 0.8084 0.1607 0.067 Uiso 1 1 calc R . .
C7B C -0.6364(4) 0.6825(5) 0.1110(2) 0.0782(18) Uani 1 1 d . . .
H7B1 H -0.6185 0.7109 0.0777 0.117 Uiso 1 1 calc R . .
H7B2 H -0.7010 0.6852 0.1026 0.117 Uiso 1 1 calc R . .
H7B3 H -0.6168 0.6146 0.1164 0.117 Uiso 1 1 calc R . .
C8B C -0.6218(3) 0.7027(4) 0.2226(2) 0.0522(11) Uani 1 1 d . . .
H8B1 H -0.6868 0.7108 0.2137 0.063 Uiso 1 1 calc R . .
H8B2 H -0.5946 0.7460 0.2565 0.063 Uiso 1 1 calc R . .
C9B C -0.5990(3) 0.5944(3) 0.24395(19) 0.0448(9) Uani 1 1 d . . .
H9B H -0.6341 0.5511 0.2116 0.054 Uiso 1 1 calc R . .
C10B C -0.5027(3) 0.5647(3) 0.25575(17) 0.0372(8) Uani 1 1 d . . .
C11B C -0.4643(3) 0.5080(3) 0.21678(19) 0.0439(9) Uani 1 1 d . . .
H11B H -0.4963 0.4796 0.1802 0.053 Uiso 1 1 calc R . .
C12B C -0.3710(3) 0.5020(3) 0.2423(2) 0.0468(10) Uani 1 1 d . . .
H12B H -0.3303 0.4704 0.2251 0.056 Uiso 1 1 calc R . .
C13B C -0.3491(3) 0.5516(3) 0.29798(18) 0.0419(9) Uani 1 1 d . . .
H13B H -0.2912 0.5597 0.3239 0.050 Uiso 1 1 calc R . .
C14B C -0.4301(2) 0.5875(3) 0.30822(17) 0.0362(8) Uani 1 1 d . . .
C15B C -0.3642(3) 0.6741(3) 0.40520(18) 0.0428(9) Uani 1 1 d . . .
H15B H -0.3883 0.6976 0.4380 0.051 Uiso 1 1 calc R . .
C16B C -0.3254(3) 0.7655(4) 0.3836(2) 0.0534(11) Uani 1 1 d . . .
H16D H -0.2973 0.7473 0.3527 0.080 Uiso 1 1 calc R . .
H16E H -0.2813 0.7952 0.4171 0.080 Uiso 1 1 calc R . .
H16F H -0.3730 0.8123 0.3674 0.080 Uiso 1 1 calc R . .
C17B C -0.2951(3) 0.5956(4) 0.43420(18) 0.0472(10) Uani 1 1 d . . .
C18B C -0.2036(3) 0.6129(5) 0.4476(2) 0.0615(13) Uani 1 1 d . . .
H18B H -0.1826 0.6745 0.4392 0.074 Uiso 1 1 calc R . .
C19B C -0.1433(4) 0.5397(6) 0.4733(3) 0.0789(18) Uani 1 1 d . . .
H19B H -0.0816 0.5524 0.4817 0.095 Uiso 1 1 calc R . .
C20B C -0.1709(4) 0.4504(6) 0.4865(2) 0.0775(18) Uani 1 1 d . . .
H20B H -0.1288 0.4021 0.5045 0.093 Uiso 1 1 calc R . .
C21B C -0.2616(4) 0.4307(5) 0.4733(2) 0.0677(14) Uani 1 1 d . . .
H21B H -0.2815 0.3686 0.4818 0.081 Uiso 1 1 calc R . .
C22B C -0.3226(3) 0.5028(4) 0.4475(2) 0.0550(11) Uani 1 1 d . . .
H22B H -0.3841 0.4891 0.4388 0.066 Uiso 1 1 calc R . .
C30B C -0.6307(3) 0.5739(3) 0.29929(18) 0.0402(9) Uani 1 1 d . . .
C31B C -0.6933(3) 0.6298(3) 0.31970(19) 0.0435(9) Uani 1 1 d . . .
H31B H -0.7246 0.6852 0.3005 0.052 Uiso 1 1 calc R . .
C32B C -0.7006(3) 0.5880(3) 0.3737(2) 0.0477(10) Uani 1 1 d . . .
H32B H -0.7378 0.6105 0.3967 0.057 Uiso 1 1 calc R . .
C33B C -0.6429(3) 0.5072(3) 0.38740(19) 0.0452(9) Uani 1 1 d . . .
H33B H -0.6346 0.4659 0.4210 0.054 Uiso 1 1 calc R . .
C34B C -0.5995(3) 0.4989(3) 0.34192(19) 0.0427(9) Uani 1 1 d . . .
H34B H -0.5566 0.4511 0.3402 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
C10A Fe1 C1A 99.81(17) . . ?
C10A Fe1 C11A 41.58(15) . . ?
C1A Fe1 C11A 113.74(18) . . ?
C10A Fe1 C5A 115.64(17) . . ?
C1A Fe1 C5A 41.31(17) . . ?
C11A Fe1 C5A 150.09(18) . . ?
C10A Fe1 C12A 69.65(16) . . ?
C1A Fe1 C12A 151.05(18) . . ?
C11A Fe1 C12A 40.87(17) . . ?
C5A Fe1 C12A 167.49(19) . . ?
C10A Fe1 C4A 153.93(17) . . ?
C1A Fe1 C4A 69.32(19) . . ?
C11A Fe1 C4A 164.42(17) . . ?
C5A Fe1 C4A 40.92(18) . . ?
C12A Fe1 C4A 130.69(19) . . ?
C10A Fe1 C2A 119.96(18) . . ?
C1A Fe1 C2A 41.27(17) . . ?
C11A Fe1 C2A 103.68(19) . . ?
C5A Fe1 C2A 68.57(18) . . ?
C12A Fe1 C2A 119.71(18) . . ?
C4A Fe1 C2A 68.0(2) . . ?
C10A Fe1 C13A 69.44(16) . . ?
C1A Fe1 C13A 161.54(16) . . ?
C11A Fe1 C13A 68.71(17) . . ?
C5A Fe1 C13A 128.71(17) . . ?
C12A Fe1 C13A 40.70(16) . . ?
C4A Fe1 C13A 113.62(18) . . ?
C2A Fe1 C13A 157.17(17) . . ?
C10A Fe1 C3A 159.03(18) . . ?
C1A Fe1 C3A 69.00(18) . . ?
C11A Fe1 C3A 125.26(18) . . ?
C5A Fe1 C3A 68.23(18) . . ?
C12A Fe1 C3A 111.24(17) . . ?
C4A Fe1 C3A 40.11(19) . . ?
C2A Fe1 C3A 40.28(18) . . ?
C13A Fe1 C3A 125.78(17) . . ?
C10A Fe1 C14A 41.03(14) . . ?
C1A Fe1 C14A 122.00(15) . . ?
C11A Fe1 C14A 68.40(15) . . ?
C5A Fe1 C14A 107.83(16) . . ?
C12A Fe1 C14A 68.10(15) . . ?
C4A Fe1 C14A 124.04(17) . . ?
C2A Fe1 C14A 158.58(17) . . ?
C13A Fe1 C14A 40.38(14) . . ?
C3A Fe1 C14A 159.85(18) . . ?
N1A Zr1 C34A 84.06(13) . . ?
N1A Zr1 Cl2A 94.41(9) . . ?
C34A Zr1 Cl2A 132.61(11) . . ?
N1A Zr1 C31A 110.09(13) . . ?
C34A Zr1 C31A 54.71(15) . . ?
Cl2A Zr1 C31A 82.35(12) . . ?
N1A Zr1 C32A 134.81(14) . . ?
C34A Zr1 C32A 54.61(15) . . ?
Cl2A Zr1 C32A 100.78(13) . . ?
C31A Zr1 C32A 33.02(14) . . ?
N1A Zr1 C33A 115.61(14) . . ?
C34A Zr1 C33A 33.03(14) . . ?
Cl2A Zr1 C33A 132.86(12) . . ?
C31A Zr1 C33A 54.27(16) . . ?
C32A Zr1 C33A 32.46(16) . . ?
N1A Zr1 C30A 80.57(12) . . ?
C34A Zr1 C30A 33.15(14) . . ?
Cl2A Zr1 C30A 99.73(11) . . ?
C31A Zr1 C30A 33.32(13) . . ?
C32A Zr1 C30A 55.11(14) . . ?
C33A Zr1 C30A 54.83(14) . . ?
N1A Zr1 Cl1A 90.80(9) . . ?
C34A Zr1 Cl1A 86.51(11) . . ?
Cl2A Zr1 Cl1A 140.85(4) . . ?
C31A Zr1 Cl1A 131.57(12) . . ?
C32A Zr1 Cl1A 102.70(12) . . ?
C33A Zr1 Cl1A 77.34(12) . . ?
C30A Zr1 Cl1A 119.39(11) . . ?
N1A Zr1 Cl1A 141.53(9) . 3_565 ?
C34A Zr1 Cl1A 128.23(10) . 3_565 ?
Cl2A Zr1 Cl1A 78.61(4) . 3_565 ?
C31A Zr1 Cl1A 106.41(10) . 3_565 ?
C32A Zr1 Cl1A 83.47(11) . 3_565 ?
C33A Zr1 Cl1A 95.35(11) . 3_565 ?
C30A Zr1 Cl1A 137.80(9) . 3_565 ?
Cl1A Zr1 Cl1A 73.49(4) . 3_565 ?
N1A Zr1 C15A 31.68(11) . . ?
C34A Zr1 C15A 113.14(13) . . ?
Cl2A Zr1 C15A 83.73(9) . . ?
C31A Zr1 C15A 137.35(13) . . ?
C32A Zr1 C15A 166.49(14) . . ?
C33A Zr1 C15A 139.89(14) . . ?
C30A Zr1 C15A 111.73(12) . . ?
Cl1A Zr1 C15A 80.66(9) . . ?
Cl1A Zr1 C15A 109.98(9) 3_565 . ?
Zr1 Cl1A Zr1 106.51(4) . 3_565 ?
C14A N1A C15A 121.5(3) . . ?
C14A N1A Zr1 137.1(2) . . ?
C15A N1A Zr1 101.4(2) . . ?
C5A C1A C2A 106.8(4) . . ?
C5A C1A C6A 125.2(4) . . ?
C2A C1A C6A 127.9(4) . . ?
C5A C1A Fe1 69.9(2) . . ?
C2A C1A Fe1 70.4(2) . . ?
C6A C1A Fe1 121.5(3) . . ?
C3A C2A C1A 108.6(4) . . ?
C3A C2A Fe1 70.5(2) . . ?
C1A C2A Fe1 68.3(2) . . ?
C3A C2A H2A 125.7 . . ?
C1A C2A H2A 125.7 . . ?
Fe1 C2A H2A 127.0 . . ?
C4A C3A C2A 108.0(4) . . ?
C4A C3A Fe1 68.9(2) . . ?
C2A C3A Fe1 69.2(2) . . ?
C4A C3A H3A 126.0 . . ?
C2A C3A H3A 126.0 . . ?
Fe1 C3A H3A 127.5 . . ?
C3A C4A C5A 108.6(4) . . ?
C3A C4A Fe1 71.0(3) . . ?
C5A C4A Fe1 69.4(2) . . ?
C3A C4A H4A 125.7 . . ?
C5A C4A H4A 125.7 . . ?
Fe1 C4A H4A 125.5 . . ?
C4A C5A C1A 107.9(4) . . ?
C4A C5A Fe1 69.7(2) . . ?
C1A C5A Fe1 68.8(2) . . ?
C4A C5A H5A 126.0 . . ?
C1A C5A H5A 126.0 . . ?
Fe1 C5A H5A 127.1 . . ?
C7A C6A C1A 112.5(4) . . ?
C7A C6A C8A 113.2(4) . . ?
C1A C6A C8A 111.5(3) . . ?
C7A C6A H6A 106.3 . . ?
C1A C6A H6A 106.3 . . ?
C8A C6A H6A 106.3 . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C6A C8A C9A 118.0(4) . . ?
C6A C8A H8A1 107.8 . . ?
C9A C8A H8A1 107.8 . . ?
C6A C8A H8A2 107.8 . . ?
C9A C8A H8A2 107.8 . . ?
H8A1 C8A H8A2 107.2 . . ?
C30A C9A C10A 109.4(3) . . ?
C30A C9A C8A 110.5(3) . . ?
C10A C9A C8A 115.1(3) . . ?
C30A C9A H9A 107.1 . . ?
C10A C9A H9A 107.1 . . ?
C8A C9A H9A 107.1 . . ?
C11A C10A C14A 107.5(3) . . ?
C11A C10A C9A 127.5(4) . . ?
C14A C10A C9A 125.0(3) . . ?
C11A C10A Fe1 69.5(2) . . ?
C14A C10A Fe1 72.9(2) . . ?
C9A C10A Fe1 121.8(3) . . ?
C12A C11A C10A 108.5(4) . . ?
C12A C11A Fe1 70.1(2) . . ?
C10A C11A Fe1 68.9(2) . . ?
C12A C11A H11A 125.7 . . ?
C10A C11A H11A 125.7 . . ?
Fe1 C11A H11A 126.8 . . ?
C11A C12A C13A 108.2(3) . . ?
C11A C12A Fe1 69.0(2) . . ?
C13A C12A Fe1 70.3(2) . . ?
C11A C12A H12A 125.9 . . ?
C13A C12A H12A 125.9 . . ?
Fe1 C12A H12A 126.3 . . ?
C12A C13A C14A 108.4(4) . . ?
C12A C13A Fe1 69.0(2) . . ?
C14A C13A Fe1 71.7(2) . . ?
C12A C13A H13A 125.8 . . ?
C14A C13A H13A 125.8 . . ?
Fe1 C13A H13A 125.2 . . ?
N1A C14A C13A 129.7(3) . . ?
N1A C14A C10A 122.8(3) . . ?
C13A C14A C10A 107.0(3) . . ?
N1A C14A Fe1 136.6(3) . . ?
C13A C14A Fe1 68.0(2) . . ?
C10A C14A Fe1 66.1(2) . . ?
N1A C15A C16A 111.9(3) . . ?
N1A C15A C17A 116.3(3) . . ?
C16A C15A C17A 113.2(3) . . ?
N1A C15A Zr1 46.92(16) . . ?
C16A C15A Zr1 122.4(3) . . ?
C17A C15A Zr1 124.1(3) . . ?
N1A C15A H15A 104.7 . . ?
C16A C15A H15A 104.7 . . ?
C17A C15A H15A 104.7 . . ?
Zr1 C15A H15A 57.8 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C22A C17A C18A 117.9(4) . . ?
C22A C17A C15A 123.2(4) . . ?
C18A C17A C15A 118.9(4) . . ?
C19A C18A C17A 120.9(5) . . ?
C19A C18A H18A 119.5 . . ?
C17A C18A H18A 119.5 . . ?
C20A C19A C18A 120.6(5) . . ?
C20A C19A H19A 119.7 . . ?
C18A C19A H19A 119.7 . . ?
C19A C20A C21A 119.5(5) . . ?
C19A C20A H20A 120.3 . . ?
C21A C20A H20A 120.3 . . ?
C20A C21A C22A 120.2(5) . . ?
C20A C21A H21A 119.9 . . ?
C22A C21A H21A 119.9 . . ?
C21A C22A C17A 120.9(4) . . ?
C21A C22A H22A 119.6 . . ?
C17A C22A H22A 119.6 . . ?
C34A C30A C31A 106.3(4) . . ?
C34A C30A C9A 125.8(4) . . ?
C31A C30A C9A 127.9(4) . . ?
C34A C30A Zr1 72.6(2) . . ?
C31A C30A Zr1 72.7(2) . . ?
C9A C30A Zr1 119.6(3) . . ?
C32A C31A C30A 108.6(4) . . ?
C32A C31A Zr1 73.7(3) . . ?
C30A C31A Zr1 73.9(2) . . ?
C32A C31A H31A 125.7 . . ?
C30A C31A H31A 125.7 . . ?
Zr1 C31A H31A 118.5 . . ?
C33A C32A C31A 108.1(4) . . ?
C33A C32A Zr1 74.1(3) . . ?
C31A C32A Zr1 73.3(2) . . ?
C33A C32A H32A 126.0 . . ?
C31A C32A H32A 126.0 . . ?
Zr1 C32A H32A 118.5 . . ?
C32A C33A C34A 108.5(4) . . ?
C32A C33A Zr1 73.4(3) . . ?
C34A C33A Zr1 72.7(2) . . ?
C32A C33A H33A 125.8 . . ?
C34A C33A H33A 125.8 . . ?
Zr1 C33A H33A 119.9 . . ?
C33A C34A C30A 108.5(4) . . ?
C33A C34A Zr1 74.2(3) . . ?
C30A C34A Zr1 74.2(2) . . ?
C33A C34A H34A 125.7 . . ?
C30A C34A H34A 125.7 . . ?
Zr1 C34A H34A 117.7 . . ?
C1B Fe2 C10B 98.82(17) . . ?
C1B Fe2 C11B 112.44(19) . . ?
C10B Fe2 C11B 41.69(15) . . ?
C1B Fe2 C5B 41.09(18) . . ?
C10B Fe2 C5B 112.46(17) . . ?
C11B Fe2 C5B 147.11(18) . . ?
C1B Fe2 C12B 149.45(19) . . ?
C10B Fe2 C12B 69.76(17) . . ?
C11B Fe2 C12B 40.62(18) . . ?
C5B Fe2 C12B 169.45(19) . . ?
C1B Fe2 C2B 41.40(17) . . ?
C10B Fe2 C2B 121.21(17) . . ?
C11B Fe2 C2B 104.73(18) . . ?
C5B Fe2 C2B 68.69(18) . . ?
C12B Fe2 C2B 119.66(18) . . ?
C1B Fe2 C4B 68.91(19) . . ?
C10B Fe2 C4B 150.19(17) . . ?
C11B Fe2 C4B 167.95(18) . . ?
C5B Fe2 C4B 40.78(18) . . ?
C12B Fe2 C4B 133.69(19) . . ?
C2B Fe2 C4B 67.92(18) . . ?
C1B Fe2 C13B 162.39(17) . . ?
C10B Fe2 C13B 69.65(16) . . ?
C11B Fe2 C13B 68.26(18) . . ?
C5B Fe2 C13B 129.76(18) . . ?
C12B Fe2 C13B 40.34(17) . . ?
C2B Fe2 C13B 156.13(17) . . ?
C4B Fe2 C13B 114.35(18) . . ?
C1B Fe2 C3B 68.81(18) . . ?
C10B Fe2 C3B 160.95(17) . . ?
C11B Fe2 C3B 128.19(18) . . ?
C5B Fe2 C3B 68.26(18) . . ?
C12B Fe2 C3B 113.27(18) . . ?
C2B Fe2 C3B 40.15(18) . . ?
C4B Fe2 C3B 40.19(18) . . ?
C13B Fe2 C3B 125.62(17) . . ?
C1B Fe2 C14B 122.32(16) . . ?
C10B Fe2 C14B 41.32(15) . . ?
C11B Fe2 C14B 68.38(16) . . ?
C5B Fe2 C14B 106.41(16) . . ?
C12B Fe2 C14B 68.01(16) . . ?
C2B Fe2 C14B 160.13(17) . . ?
C4B Fe2 C14B 121.74(17) . . ?
C13B Fe2 C14B 40.47(15) . . ?
C3B Fe2 C14B 157.70(17) . . ?
N1B Zr2 Cl2B 103.66(10) . . ?
N1B Zr2 Cl1B 114.93(10) . . ?
Cl2B Zr2 Cl1B 100.70(4) . . ?
N1B Zr2 C34B 82.43(13) . . ?
Cl2B Zr2 C34B 139.06(11) . . ?
Cl1B Zr2 C34B 113.41(10) . . ?
N1B Zr2 C32B 134.79(14) . . ?
Cl2B Zr2 C32B 101.31(12) . . ?
Cl1B Zr2 C32B 96.39(11) . . ?
C34B Zr2 C32B 54.56(15) . . ?
N1B Zr2 C33B 112.90(14) . . ?
Cl2B Zr2 C33B 134.17(11) . . ?
Cl1B Zr2 C33B 88.36(10) . . ?
C34B Zr2 C33B 33.03(13) . . ?
C32B Zr2 C33B 32.86(15) . . ?
N1B Zr2 C31B 112.34(13) . . ?
Cl2B Zr2 C31B 86.68(11) . . ?
Cl1B Zr2 C31B 128.55(10) . . ?
C34B Zr2 C31B 54.66(15) . . ?
C32B Zr2 C31B 33.07(14) . . ?
C33B Zr2 C31B 54.75(14) . . ?
N1B Zr2 C30B 81.90(13) . . ?
Cl2B Zr2 C30B 106.78(10) . . ?
Cl1B Zr2 C30B 143.23(10) . . ?
C34B Zr2 C30B 33.04(14) . . ?
C32B Zr2 C30B 54.90(14) . . ?
C33B Zr2 C30B 54.94(14) . . ?
C31B Zr2 C30B 33.14(13) . . ?
N1B Zr2 C15B 30.81(12) . . ?
Cl2B Zr2 C15B 94.01(10) . . ?
Cl1B Zr2 C15B 88.79(9) . . ?
C34B Zr2 C15B 108.15(13) . . ?
C32B Zr2 C15B 162.57(14) . . ?
C33B Zr2 C15B 131.33(14) . . ?
C31B Zr2 C15B 141.92(13) . . ?
C30B Zr2 C15B 112.71(12) . . ?
C14B N1B C15B 119.3(3) . . ?
C14B N1B Zr2 136.0(3) . . ?
C15B N1B Zr2 104.7(2) . . ?
C5B C1B C2B 107.4(4) . . ?
C5B C1B C6B 125.3(4) . . ?
C2B C1B C6B 127.2(4) . . ?
C5B C1B Fe2 70.1(2) . . ?
C2B C1B Fe2 70.6(2) . . ?
C6B C1B Fe2 122.0(3) . . ?
C3B C2B C1B 108.1(4) . . ?
C3B C2B Fe2 70.7(2) . . ?
C1B C2B Fe2 68.0(2) . . ?
C3B C2B H2B 126.0 . . ?
C1B C2B H2B 126.0 . . ?
Fe2 C2B H2B 126.9 . . ?
C2B C3B C4B 108.2(4) . . ?
C2B C3B Fe2 69.2(2) . . ?
C4B C3B Fe2 69.4(2) . . ?
C2B C3B H3B 125.9 . . ?
C4B C3B H3B 125.9 . . ?
Fe2 C3B H3B 127.1 . . ?
C3B C4B C5B 108.1(4) . . ?
C3B C4B Fe2 70.4(3) . . ?
C5B C4B Fe2 68.7(2) . . ?
C3B C4B H4B 125.9 . . ?
C5B C4B H4B 125.9 . . ?
Fe2 C4B H4B 126.6 . . ?
C1B C5B C4B 108.2(4) . . ?
C1B C5B Fe2 68.9(2) . . ?
C4B C5B Fe2 70.6(3) . . ?
C1B C5B H5B 125.9 . . ?
C4B C5B H5B 125.9 . . ?
Fe2 C5B H5B 126.2 . . ?
C1B C6B C7B 111.7(4) . . ?
C1B C6B C8B 112.4(4) . . ?
C7B C6B C8B 112.8(4) . . ?
C1B C6B H6B 106.5 . . ?
C7B C6B H6B 106.5 . . ?
C8B C6B H6B 106.5 . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C6B C8B C9B 118.9(4) . . ?
C6B C8B H8B1 107.6 . . ?
C9B C8B H8B1 107.6 . . ?
C6B C8B H8B2 107.6 . . ?
C9B C8B H8B2 107.6 . . ?
H8B1 C8B H8B2 107.0 . . ?
C10B C9B C30B 109.7(3) . . ?
C10B C9B C8B 116.0(3) . . ?
C30B C9B C8B 109.9(3) . . ?
C10B C9B H9B 106.9 . . ?
C30B C9B H9B 106.9 . . ?
C8B C9B H9B 106.9 . . ?
C11B C10B C14B 106.3(3) . . ?
C11B C10B C9B 126.6(4) . . ?
C14B C10B C9B 127.1(3) . . ?
C11B C10B Fe2 69.5(2) . . ?
C14B C10B Fe2 71.8(2) . . ?
C9B C10B Fe2 123.4(3) . . ?
C12B C11B C10B 109.0(4) . . ?
C12B C11B Fe2 70.3(2) . . ?
C10B C11B Fe2 68.8(2) . . ?
C12B C11B H11B 125.5 . . ?
C10B C11B H11B 125.5 . . ?
Fe2 C11B H11B 127.0 . . ?
C11B C12B C13B 108.4(4) . . ?
C11B C12B Fe2 69.1(2) . . ?
C13B C12B Fe2 70.5(2) . . ?
C11B C12B H12B 125.8 . . ?
C13B C12B H12B 125.8 . . ?
Fe2 C12B H12B 126.2 . . ?
C12B C13B C14B 108.3(4) . . ?
C12B C13B Fe2 69.2(2) . . ?
C14B C13B Fe2 70.7(2) . . ?
C12B C13B H13B 125.9 . . ?
C14B C13B H13B 125.9 . . ?
Fe2 C13B H13B 125.9 . . ?
N1B C14B C13B 128.8(4) . . ?
N1B C14B C10B 123.3(3) . . ?
C13B C14B C10B 107.8(3) . . ?
N1B C14B Fe2 131.8(3) . . ?
C13B C14B Fe2 68.9(2) . . ?
C10B C14B Fe2 66.9(2) . . ?
N1B C15B C16B 113.3(3) . . ?
N1B C15B C17B 113.0(4) . . ?
C16B C15B C17B 114.7(4) . . ?
N1B C15B Zr2 44.52(17) . . ?
C16B C15B Zr2 122.3(3) . . ?
C17B C15B Zr2 123.0(3) . . ?
N1B C15B H15B 104.9 . . ?
C16B C15B H15B 104.9 . . ?
C17B C15B H15B 104.9 . . ?
Zr2 C15B H15B 60.3 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18B C17B C22B 117.5(5) . . ?
C18B C17B C15B 122.1(5) . . ?
C22B C17B C15B 120.4(4) . . ?
C19B C18B C17B 120.3(6) . . ?
C19B C18B H18B 119.8 . . ?
C17B C18B H18B 119.8 . . ?
C20B C19B C18B 121.5(6) . . ?
C20B C19B H19B 119.2 . . ?
C18B C19B H19B 119.2 . . ?
C19B C20B C21B 119.5(6) . . ?
C19B C20B H20B 120.3 . . ?
C21B C20B H20B 120.3 . . ?
C22B C21B C20B 119.6(6) . . ?
C22B C21B H21B 120.2 . . ?
C20B C21B H21B 120.2 . . ?
C21B C22B C17B 121.5(5) . . ?
C21B C22B H22B 119.3 . . ?
C17B C22B H22B 119.3 . . ?
C34B C30B C31B 106.8(4) . . ?
C34B C30B C9B 126.4(4) . . ?
C31B C30B C9B 126.7(4) . . ?
C34B C30B Zr2 72.6(2) . . ?
C31B C30B Zr2 72.8(2) . . ?
C9B C30B Zr2 117.3(3) . . ?
C32B C31B C30B 108.2(4) . . ?
C32B C31B Zr2 73.3(2) . . ?
C30B C31B Zr2 74.0(2) . . ?
C32B C31B H31B 125.9 . . ?
C30B C31B H31B 125.9 . . ?
Zr2 C31B H31B 118.6 . . ?
C33B C32B C31B 108.3(4) . . ?
C33B C32B Zr2 73.7(2) . . ?
C31B C32B Zr2 73.6(2) . . ?
C33B C32B H32B 125.8 . . ?
C31B C32B H32B 125.8 . . ?
Zr2 C32B H32B 118.8 . . ?
C32B C33B C34B 107.7(4) . . ?
C32B C33B Zr2 73.5(2) . . ?
C34B C33B Zr2 73.3(2) . . ?
C32B C33B H33B 126.1 . . ?
C34B C33B H33B 126.1 . . ?
Zr2 C33B H33B 119.0 . . ?
C33B C34B C30B 108.9(4) . . ?
C33B C34B Zr2 73.7(2) . . ?
C30B C34B Zr2 74.3(2) . . ?
C33B C34B H34B 125.6 . . ?
C30B C34B H34B 125.6 . . ?
Zr2 C34B H34B 118.3 . . ?
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
Fe1 C10A 2.009(4) . ?
Fe1 C1A 2.017(4) . ?
Fe1 C11A 2.018(4) . ?
Fe1 C5A 2.031(4) . ?
Fe1 C12A 2.033(4) . ?
Fe1 C4A 2.035(4) . ?
Fe1 C2A 2.044(4) . ?
Fe1 C13A 2.052(4) . ?
Fe1 C3A 2.062(4) . ?
Fe1 C14A 2.101(3) . ?
Zr1 N1A 2.049(3) . ?
Zr1 C34A 2.465(4) . ?
Zr1 Cl2A 2.4690(11) . ?
Zr1 C31A 2.470(4) . ?
Zr1 C32A 2.475(4) . ?
Zr1 C33A 2.484(4) . ?
Zr1 C30A 2.486(4) . ?
Zr1 Cl1A 2.5879(11) . ?
Zr1 Cl1A 2.6509(10) 3_565 ?
Zr1 C15A 2.750(4) . ?
Cl1A Zr1 2.6509(10) 3_565 ?
N1A C14A 1.399(4) . ?
N1A C15A 1.473(5) . ?
C1A C5A 1.428(6) . ?
C1A C2A 1.431(6) . ?
C1A C6A 1.511(6) . ?
C2A C3A 1.414(7) . ?
C2A H2A 0.9400 . ?
C3A C4A 1.405(7) . ?
C3A H3A 0.9400 . ?
C4A C5A 1.421(6) . ?
C4A H4A 0.9400 . ?
C5A H5A 0.9400 . ?
C6A C7A 1.510(7) . ?
C6A C8A 1.543(6) . ?
C6A H6A 0.9900 . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C7A H7A3 0.9700 . ?
C8A C9A 1.549(6) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C9A C30A 1.512(5) . ?
C9A C10A 1.515(5) . ?
C9A H9A 0.9900 . ?
C10A C11A 1.430(5) . ?
C10A C14A 1.443(5) . ?
C11A C12A 1.414(6) . ?
C11A H11A 0.9400 . ?
C12A C13A 1.420(6) . ?
C12A H12A 0.9400 . ?
C13A C14A 1.434(5) . ?
C13A H13A 0.9400 . ?
C15A C16A 1.523(6) . ?
C15A C17A 1.528(5) . ?
C15A H15A 0.9900 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A H16C 0.9700 . ?
C17A C22A 1.388(6) . ?
C17A C18A 1.389(6) . ?
C18A C19A 1.388(7) . ?
C18A H18A 0.9400 . ?
C19A C20A 1.363(8) . ?
C19A H19A 0.9400 . ?
C20A C21A 1.385(7) . ?
C20A H20A 0.9400 . ?
C21A C22A 1.387(6) . ?
C21A H21A 0.9400 . ?
C22A H22A 0.9400 . ?
C30A C34A 1.412(6) . ?
C30A C31A 1.421(6) . ?
C31A C32A 1.405(6) . ?
C31A H31A 0.9400 . ?
C32A C33A 1.386(7) . ?
C32A H32A 0.9400 . ?
C33A C34A 1.407(6) . ?
C33A H33A 0.9400 . ?
C34A H34A 0.9400 . ?
Fe2 C1B 2.011(4) . ?
Fe2 C10B 2.015(4) . ?
Fe2 C11B 2.023(4) . ?
Fe2 C5B 2.027(4) . ?
Fe2 C12B 2.040(4) . ?
Fe2 C2B 2.045(4) . ?
Fe2 C4B 2.052(4) . ?
Fe2 C13B 2.057(4) . ?
Fe2 C3B 2.064(4) . ?
Fe2 C14B 2.080(4) . ?
Zr2 N1B 2.031(3) . ?
Zr2 Cl2B 2.4009(12) . ?
Zr2 Cl1B 2.4106(11) . ?
Zr2 C34B 2.469(4) . ?
Zr2 C32B 2.471(4) . ?
Zr2 C33B 2.474(4) . ?
Zr2 C31B 2.475(4) . ?
Zr2 C30B 2.490(4) . ?
Zr2 C15B 2.802(4) . ?
N1B C14B 1.405(5) . ?
N1B C15B 1.483(5) . ?
C1B C5B 1.417(6) . ?
C1B C2B 1.434(6) . ?
C1B C6B 1.504(6) . ?
C2B C3B 1.411(6) . ?
C2B H2B 0.9400 . ?
C3B C4B 1.414(6) . ?
C3B H3B 0.9400 . ?
C4B C5B 1.421(6) . ?
C4B H4B 0.9400 . ?
C5B H5B 0.9400 . ?
C6B C7B 1.524(8) . ?
C6B C8B 1.535(6) . ?
C6B H6B 0.9900 . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C7B H7B3 0.9700 . ?
C8B C9B 1.565(6) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C9B C10B 1.502(6) . ?
C9B C30B 1.521(6) . ?
C9B H9B 0.9900 . ?
C10B C11B 1.437(5) . ?
C10B C14B 1.446(5) . ?
C11B C12B 1.410(6) . ?
C11B H11B 0.9400 . ?
C12B C13B 1.412(6) . ?
C12B H12B 0.9400 . ?
C13B C14B 1.431(5) . ?
C13B H13B 0.9400 . ?
C15B C16B 1.527(6) . ?
C15B C17B 1.532(6) . ?
C15B H15B 0.9900 . ?
C16B H16D 0.9700 . ?
C16B H16E 0.9700 . ?
C16B H16F 0.9700 . ?
C17B C18B 1.390(6) . ?
C17B C22B 1.395(7) . ?
C18B C19B 1.385(8) . ?
C18B H18B 0.9400 . ?
C19B C20B 1.351(9) . ?
C19B H19B 0.9400 . ?
C20B C21B 1.385(8) . ?
C20B H20B 0.9400 . ?
C21B C22B 1.381(7) . ?
C21B H21B 0.9400 . ?
C22B H22B 0.9400 . ?
C30B C34B 1.410(6) . ?
C30B C31B 1.416(6) . ?
C31B C32B 1.408(6) . ?
C31B H31B 0.9400 . ?
C32B C33B 1.399(6) . ?
C32B H32B 0.9400 . ?
C33B C34B 1.405(6) . ?
C33B H33B 0.9400 . ?
C34B H34B 0.9400 . ?
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
N1A Zr1 Cl1A Zr1 -144.34(9) . . . 3_565 ?
C34A Zr1 Cl1A Zr1 131.66(10) . . . 3_565 ?
Cl2A Zr1 Cl1A Zr1 -46.35(7) . . . 3_565 ?
C31A Zr1 Cl1A Zr1 97.52(14) . . . 3_565 ?
C32A Zr1 Cl1A Zr1 79.14(12) . . . 3_565 ?
C33A Zr1 Cl1A Zr1 99.57(12) . . . 3_565 ?
C30A Zr1 Cl1A Zr1 136.05(11) . . . 3_565 ?
Cl1A Zr1 Cl1A Zr1 0.0 3_565 . . 3_565 ?
C15A Zr1 Cl1A Zr1 -114.20(9) . . . 3_565 ?
C34A Zr1 N1A C14A -21.8(4) . . . . ?
Cl2A Zr1 N1A C14A 110.6(3) . . . . ?
C31A Zr1 N1A C14A 27.2(4) . . . . ?
C32A Zr1 N1A C14A 0.7(5) . . . . ?
C33A Zr1 N1A C14A -31.9(4) . . . . ?
C30A Zr1 N1A C14A 11.5(4) . . . . ?
Cl1A Zr1 N1A C14A -108.2(4) . . . . ?
Cl1A Zr1 N1A C14A -172.2(3) 3_565 . . . ?
C15A Zr1 N1A C14A -178.8(5) . . . . ?
C34A Zr1 N1A C15A 157.0(2) . . . . ?
Cl2A Zr1 N1A C15A -70.5(2) . . . . ?
C31A Zr1 N1A C15A -154.0(2) . . . . ?
C32A Zr1 N1A C15A 179.5(2) . . . . ?
C33A Zr1 N1A C15A 147.0(2) . . . . ?
C30A Zr1 N1A C15A -169.7(2) . . . . ?
Cl1A Zr1 N1A C15A 70.6(2) . . . . ?
Cl1A Zr1 N1A C15A 6.7(3) 3_565 . . . ?
C10A Fe1 C1A C5A -117.9(3) . . . . ?
C11A Fe1 C1A C5A -159.1(2) . . . . ?
C12A Fe1 C1A C5A 176.7(3) . . . . ?
C4A Fe1 C1A C5A 37.4(3) . . . . ?
C2A Fe1 C1A C5A 117.2(4) . . . . ?
C13A Fe1 C1A C5A -65.4(6) . . . . ?
C3A Fe1 C1A C5A 80.5(3) . . . . ?
C14A Fe1 C1A C5A -80.6(3) . . . . ?
C10A Fe1 C1A C2A 124.8(3) . . . . ?
C11A Fe1 C1A C2A 83.7(3) . . . . ?
C5A Fe1 C1A C2A -117.2(4) . . . . ?
C12A Fe1 C1A C2A 59.5(5) . . . . ?
C4A Fe1 C1A C2A -79.8(3) . . . . ?
C13A Fe1 C1A C2A 177.4(5) . . . . ?
C3A Fe1 C1A C2A -36.7(3) . . . . ?
C14A Fe1 C1A C2A 162.2(3) . . . . ?
C10A Fe1 C1A C6A 1.7(4) . . . . ?
C11A Fe1 C1A C6A -39.4(4) . . . . ?
C5A Fe1 C1A C6A 119.7(4) . . . . ?
C12A Fe1 C1A C6A -63.7(5) . . . . ?
C4A Fe1 C1A C6A 157.1(4) . . . . ?
C2A Fe1 C1A C6A -123.1(5) . . . . ?
C13A Fe1 C1A C6A 54.3(7) . . . . ?
C3A Fe1 C1A C6A -159.8(4) . . . . ?
C14A Fe1 C1A C6A 39.1(4) . . . . ?
C5A C1A C2A C3A -1.5(5) . . . . ?
C6A C1A C2A C3A 174.3(4) . . . . ?
Fe1 C1A C2A C3A 59.2(3) . . . . ?
C5A C1A C2A Fe1 -60.7(3) . . . . ?
C6A C1A C2A Fe1 115.1(4) . . . . ?
C10A Fe1 C2A C3A 170.7(3) . . . . ?
C1A Fe1 C2A C3A -120.3(4) . . . . ?
C11A Fe1 C2A C3A 129.2(3) . . . . ?
C5A Fe1 C2A C3A -81.2(3) . . . . ?
C12A Fe1 C2A C3A 88.4(3) . . . . ?
C4A Fe1 C2A C3A -37.0(3) . . . . ?
C13A Fe1 C2A C3A 61.8(6) . . . . ?
C14A Fe1 C2A C3A -165.5(4) . . . . ?
C10A Fe1 C2A C1A -69.0(3) . . . . ?
C11A Fe1 C2A C1A -110.5(3) . . . . ?
C5A Fe1 C2A C1A 39.1(3) . . . . ?
C12A Fe1 C2A C1A -151.3(3) . . . . ?
C4A Fe1 C2A C1A 83.3(3) . . . . ?
C13A Fe1 C2A C1A -177.9(4) . . . . ?
C3A Fe1 C2A C1A 120.3(4) . . . . ?
C14A Fe1 C2A C1A -45.2(6) . . . . ?
C1A C2A C3A C4A 0.3(5) . . . . ?
Fe1 C2A C3A C4A 58.1(3) . . . . ?
C1A C2A C3A Fe1 -57.9(3) . . . . ?
C10A Fe1 C3A C4A -143.0(5) . . . . ?
C1A Fe1 C3A C4A -82.4(3) . . . . ?
C11A Fe1 C3A C4A 172.7(3) . . . . ?
C5A Fe1 C3A C4A -37.9(3) . . . . ?
C12A Fe1 C3A C4A 128.6(3) . . . . ?
C2A Fe1 C3A C4A -120.0(4) . . . . ?
C13A Fe1 C3A C4A 84.9(3) . . . . ?
C14A Fe1 C3A C4A 44.5(6) . . . . ?
C10A Fe1 C3A C2A -23.0(6) . . . . ?
C1A Fe1 C3A C2A 37.6(3) . . . . ?
C11A Fe1 C3A C2A -67.3(3) . . . . ?
C5A Fe1 C3A C2A 82.1(3) . . . . ?
C12A Fe1 C3A C2A -111.3(3) . . . . ?
C4A Fe1 C3A C2A 120.0(4) . . . . ?
C13A Fe1 C3A C2A -155.1(3) . . . . ?
C14A Fe1 C3A C2A 164.6(4) . . . . ?
C2A C3A C4A C5A 1.1(5) . . . . ?
Fe1 C3A C4A C5A 59.4(3) . . . . ?
C2A C3A C4A Fe1 -58.3(3) . . . . ?
C10A Fe1 C4A C3A 150.6(4) . . . . ?
C1A Fe1 C4A C3A 81.6(3) . . . . ?
C11A Fe1 C4A C3A -22.8(8) . . . . ?
C5A Fe1 C4A C3A 119.4(4) . . . . ?
C12A Fe1 C4A C3A -73.8(3) . . . . ?
C2A Fe1 C4A C3A 37.1(3) . . . . ?
C13A Fe1 C4A C3A -118.1(3) . . . . ?
C14A Fe1 C4A C3A -163.0(2) . . . . ?
C10A Fe1 C4A C5A 31.3(5) . . . . ?
C1A Fe1 C4A C5A -37.8(3) . . . . ?
C11A Fe1 C4A C5A -142.2(6) . . . . ?
C12A Fe1 C4A C5A 166.8(3) . . . . ?
C2A Fe1 C4A C5A -82.2(3) . . . . ?
C13A Fe1 C4A C5A 122.5(3) . . . . ?
C3A Fe1 C4A C5A -119.4(4) . . . . ?
C14A Fe1 C4A C5A 77.6(3) . . . . ?
C3A C4A C5A C1A -2.1(5) . . . . ?
Fe1 C4A C5A C1A 58.3(3) . . . . ?
C3A C4A C5A Fe1 -60.4(3) . . . . ?
C2A C1A C5A C4A 2.2(5) . . . . ?
C6A C1A C5A C4A -173.8(4) . . . . ?
Fe1 C1A C5A C4A -58.8(3) . . . . ?
C2A C1A C5A Fe1 61.1(3) . . . . ?
C6A C1A C5A Fe1 -115.0(4) . . . . ?
C10A Fe1 C5A C4A -165.3(3) . . . . ?
C1A Fe1 C5A C4A 119.7(4) . . . . ?
C11A Fe1 C5A C4A 160.7(3) . . . . ?
C12A Fe1 C5A C4A -52.8(9) . . . . ?
C2A Fe1 C5A C4A 80.7(3) . . . . ?
C13A Fe1 C5A C4A -81.9(3) . . . . ?
C3A Fe1 C5A C4A 37.2(3) . . . . ?
C14A Fe1 C5A C4A -121.8(3) . . . . ?
C10A Fe1 C5A C1A 74.9(3) . . . . ?
C11A Fe1 C5A C1A 41.0(4) . . . . ?
C12A Fe1 C5A C1A -172.6(7) . . . . ?
C4A Fe1 C5A C1A -119.7(4) . . . . ?
C2A Fe1 C5A C1A -39.1(2) . . . . ?
C13A Fe1 C5A C1A 158.4(2) . . . . ?
C3A Fe1 C5A C1A -82.5(3) . . . . ?
C14A Fe1 C5A C1A 118.5(2) . . . . ?
C5A C1A C6A C7A -179.9(4) . . . . ?
C2A C1A C6A C7A 4.9(6) . . . . ?
Fe1 C1A C6A C7A 93.6(4) . . . . ?
C5A C1A C6A C8A 51.6(6) . . . . ?
C2A C1A C6A C8A -123.5(5) . . . . ?
Fe1 C1A C6A C8A -34.8(5) . . . . ?
C7A C6A C8A C9A -58.7(5) . . . . ?
C1A C6A C8A C9A 69.4(5) . . . . ?
C6A C8A C9A C30A 175.0(4) . . . . ?
C6A C8A C9A C10A -60.3(5) . . . . ?
C30A C9A C10A C11A -129.6(4) . . . . ?
C8A C9A C10A C11A 105.2(5) . . . . ?
C30A C9A C10A C14A 52.1(5) . . . . ?
C8A C9A C10A C14A -73.1(5) . . . . ?
C30A C9A C10A Fe1 142.8(3) . . . . ?
C8A C9A C10A Fe1 17.6(5) . . . . ?
C1A Fe1 C10A C11A -114.9(3) . . . . ?
C5A Fe1 C10A C11A -155.2(2) . . . . ?
C12A Fe1 C10A C11A 37.1(2) . . . . ?
C4A Fe1 C10A C11A -177.4(4) . . . . ?
C2A Fe1 C10A C11A -76.2(3) . . . . ?
C13A Fe1 C10A C11A 80.7(3) . . . . ?
C3A Fe1 C10A C11A -59.3(6) . . . . ?
C14A Fe1 C10A C11A 116.8(3) . . . . ?
C1A Fe1 C10A C14A 128.4(2) . . . . ?
C11A Fe1 C10A C14A -116.8(3) . . . . ?
C5A Fe1 C10A C14A 88.0(3) . . . . ?
C12A Fe1 C10A C14A -79.6(2) . . . . ?
C4A Fe1 C10A C14A 65.9(5) . . . . ?
C2A Fe1 C10A C14A 167.0(2) . . . . ?
C13A Fe1 C10A C14A -36.1(2) . . . . ?
C3A Fe1 C10A C14A -176.1(4) . . . . ?
C1A Fe1 C10A C9A 7.4(3) . . . . ?
C11A Fe1 C10A C9A 122.3(4) . . . . ?
C5A Fe1 C10A C9A -32.9(4) . . . . ?
C12A Fe1 C10A C9A 159.4(4) . . . . ?
C4A Fe1 C10A C9A -55.1(5) . . . . ?
C2A Fe1 C10A C9A 46.0(4) . . . . ?
C13A Fe1 C10A C9A -157.0(3) . . . . ?
C3A Fe1 C10A C9A 63.0(6) . . . . ?
C14A Fe1 C10A C9A -121.0(4) . . . . ?
C14A C10A C11A C12A 4.4(4) . . . . ?
C9A C10A C11A C12A -174.1(4) . . . . ?
Fe1 C10A C11A C12A -59.1(3) . . . . ?
C14A C10A C11A Fe1 63.5(3) . . . . ?
C9A C10A C11A Fe1 -115.0(4) . . . . ?
C10A Fe1 C11A C12A 120.1(3) . . . . ?
C1A Fe1 C11A C12A -162.3(2) . . . . ?
C5A Fe1 C11A C12A 169.5(3) . . . . ?
C4A Fe1 C11A C12A -64.2(8) . . . . ?
C2A Fe1 C11A C12A -119.9(2) . . . . ?
C13A Fe1 C11A C12A 37.5(2) . . . . ?
C3A Fe1 C11A C12A -82.0(3) . . . . ?
C14A Fe1 C11A C12A 81.0(2) . . . . ?
C1A Fe1 C11A C10A 77.6(3) . . . . ?
C5A Fe1 C11A C10A 49.3(4) . . . . ?
C12A Fe1 C11A C10A -120.1(3) . . . . ?
C4A Fe1 C11A C10A 175.7(6) . . . . ?
C2A Fe1 C11A C10A 120.0(2) . . . . ?
C13A Fe1 C11A C10A -82.6(2) . . . . ?
C3A Fe1 C11A C10A 157.9(2) . . . . ?
C14A Fe1 C11A C10A -39.1(2) . . . . ?
C10A C11A C12A C13A -1.3(5) . . . . ?
Fe1 C11A C12A C13A -59.6(3) . . . . ?
C10A C11A C12A Fe1 58.3(3) . . . . ?
C10A Fe1 C12A C11A -37.7(2) . . . . ?
C1A Fe1 C12A C11A 35.1(4) . . . . ?
C5A Fe1 C12A C11A -155.1(7) . . . . ?
C4A Fe1 C12A C11A 161.4(3) . . . . ?
C2A Fe1 C12A C11A 75.9(3) . . . . ?
C13A Fe1 C12A C11A -119.5(3) . . . . ?
C3A Fe1 C12A C11A 119.8(3) . . . . ?
C14A Fe1 C12A C11A -81.9(2) . . . . ?
C10A Fe1 C12A C13A 81.8(2) . . . . ?
C1A Fe1 C12A C13A 154.6(3) . . . . ?
C11A Fe1 C12A C13A 119.5(3) . . . . ?
C5A Fe1 C12A C13A -35.6(9) . . . . ?
C4A Fe1 C12A C13A -79.1(3) . . . . ?
C2A Fe1 C12A C13A -164.6(2) . . . . ?
C3A Fe1 C12A C13A -120.7(3) . . . . ?
C14A Fe1 C12A C13A 37.7(2) . . . . ?
C11A C12A C13A C14A -2.3(4) . . . . ?
Fe1 C12A C13A C14A -61.1(3) . . . . ?
C11A C12A C13A Fe1 58.8(3) . . . . ?
C10A Fe1 C13A C12A -82.3(3) . . . . ?
C1A Fe1 C13A C12A -139.0(5) . . . . ?
C11A Fe1 C13A C12A -37.7(2) . . . . ?
C5A Fe1 C13A C12A 170.7(3) . . . . ?
C4A Fe1 C13A C12A 125.7(3) . . . . ?
C2A Fe1 C13A C12A 36.6(6) . . . . ?
C3A Fe1 C13A C12A 81.2(3) . . . . ?
C14A Fe1 C13A C12A -119.0(3) . . . . ?
C10A Fe1 C13A C14A 36.6(2) . . . . ?
C1A Fe1 C13A C14A -20.1(7) . . . . ?
C11A Fe1 C13A C14A 81.3(2) . . . . ?
C5A Fe1 C13A C14A -70.3(3) . . . . ?
C12A Fe1 C13A C14A 119.0(3) . . . . ?
C4A Fe1 C13A C14A -115.4(2) . . . . ?
C2A Fe1 C13A C14A 155.5(4) . . . . ?
C3A Fe1 C13A C14A -159.9(2) . . . . ?
C15A N1A C14A C13A -28.1(6) . . . . ?
Zr1 N1A C14A C13A 150.6(3) . . . . ?
C15A N1A C14A C10A 160.5(3) . . . . ?
Zr1 N1A C14A C10A -20.8(6) . . . . ?
C15A N1A C14A Fe1 71.6(5) . . . . ?
Zr1 N1A C14A Fe1 -109.7(4) . . . . ?
C12A C13A C14A N1A -167.5(4) . . . . ?
Fe1 C13A C14A N1A 133.1(4) . . . . ?
C12A C13A C14A C10A 5.0(4) . . . . ?
Fe1 C13A C14A C10A -54.4(3) . . . . ?
C12A C13A C14A Fe1 59.4(3) . . . . ?
C11A C10A C14A N1A 167.4(3) . . . . ?
C9A C10A C14A N1A -14.1(6) . . . . ?
Fe1 C10A C14A N1A -131.3(3) . . . . ?
C11A C10A C14A C13A -5.7(4) . . . . ?
C9A C10A C14A C13A 172.8(4) . . . . ?
Fe1 C10A C14A C13A 55.6(3) . . . . ?
C11A C10A C14A Fe1 -61.3(3) . . . . ?
C9A C10A C14A Fe1 117.2(4) . . . . ?
C10A Fe1 C14A N1A 113.2(5) . . . . ?
C1A Fe1 C14A N1A 47.5(4) . . . . ?
C11A Fe1 C14A N1A 152.8(4) . . . . ?
C5A Fe1 C14A N1A 4.4(4) . . . . ?
C12A Fe1 C14A N1A -163.1(4) . . . . ?
C4A Fe1 C14A N1A -37.9(4) . . . . ?
C2A Fe1 C14A N1A 81.0(6) . . . . ?
C13A Fe1 C14A N1A -125.1(5) . . . . ?
C3A Fe1 C14A N1A -70.9(6) . . . . ?
C10A Fe1 C14A C13A -121.7(3) . . . . ?
C1A Fe1 C14A C13A 172.6(2) . . . . ?
C11A Fe1 C14A C13A -82.1(3) . . . . ?
C5A Fe1 C14A C13A 129.5(3) . . . . ?
C12A Fe1 C14A C13A -37.9(2) . . . . ?
C4A Fe1 C14A C13A 87.3(3) . . . . ?
C2A Fe1 C14A C13A -153.9(5) . . . . ?
C3A Fe1 C14A C13A 54.2(6) . . . . ?
C1A Fe1 C14A C10A -65.7(3) . . . . ?
C11A Fe1 C14A C10A 39.6(2) . . . . ?
C5A Fe1 C14A C10A -108.8(2) . . . . ?
C12A Fe1 C14A C10A 83.7(2) . . . . ?
C4A Fe1 C14A C10A -151.1(2) . . . . ?
C2A Fe1 C14A C10A -32.2(6) . . . . ?
C13A Fe1 C14A C10A 121.7(3) . . . . ?
C3A Fe1 C14A C10A 175.9(5) . . . . ?
C14A N1A C15A C16A -66.4(5) . . . . ?
Zr1 N1A C15A C16A 114.5(3) . . . . ?
C14A N1A C15A C17A 65.9(5) . . . . ?
Zr1 N1A C15A C17A -113.2(3) . . . . ?
C14A N1A C15A Zr1 179.1(4) . . . . ?
C34A Zr1 C15A N1A -25.0(3) . . . . ?
Cl2A Zr1 C15A N1A 109.0(2) . . . . ?
C31A Zr1 C15A N1A 37.4(3) . . . . ?
C32A Zr1 C15A N1A -1.4(7) . . . . ?
C33A Zr1 C15A N1A -49.7(3) . . . . ?
C30A Zr1 C15A N1A 11.0(3) . . . . ?
Cl1A Zr1 C15A N1A -107.1(2) . . . . ?
Cl1A Zr1 C15A N1A -175.6(2) 3_565 . . . ?
N1A Zr1 C15A C16A -90.6(4) . . . . ?
C34A Zr1 C15A C16A -115.6(3) . . . . ?
Cl2A Zr1 C15A C16A 18.3(3) . . . . ?
C31A Zr1 C15A C16A -53.2(4) . . . . ?
C32A Zr1 C15A C16A -92.1(7) . . . . ?
C33A Zr1 C15A C16A -140.4(3) . . . . ?
C30A Zr1 C15A C16A -79.7(3) . . . . ?
Cl1A Zr1 C15A C16A 162.3(3) . . . . ?
Cl1A Zr1 C15A C16A 93.8(3) 3_565 . . . ?
N1A Zr1 C15A C17A 95.7(4) . . . . ?
C34A Zr1 C15A C17A 70.7(3) . . . . ?
Cl2A Zr1 C15A C17A -155.3(3) . . . . ?
C31A Zr1 C15A C17A 133.1(3) . . . . ?
C32A Zr1 C15A C17A 94.3(7) . . . . ?
C33A Zr1 C15A C17A 45.9(4) . . . . ?
C30A Zr1 C15A C17A 106.6(3) . . . . ?
Cl1A Zr1 C15A C17A -11.4(3) . . . . ?
Cl1A Zr1 C15A C17A -79.9(3) 3_565 . . . ?
N1A C15A C17A C22A 10.3(5) . . . . ?
C16A C15A C17A C22A 142.0(4) . . . . ?
Zr1 C15A C17A C22A -43.8(5) . . . . ?
N1A C15A C17A C18A -171.7(4) . . . . ?
C16A C15A C17A C18A -40.1(5) . . . . ?
Zr1 C15A C17A C18A 134.1(3) . . . . ?
C22A C17A C18A C19A -3.4(7) . . . . ?
C15A C17A C18A C19A 178.6(4) . . . . ?
C17A C18A C19A C20A 0.9(8) . . . . ?
C18A C19A C20A C21A 1.7(8) . . . . ?
C19A C20A C21A C22A -1.8(7) . . . . ?
C20A C21A C22A C17A -0.7(6) . . . . ?
C18A C17A C22A C21A 3.3(6) . . . . ?
C15A C17A C22A C21A -178.8(4) . . . . ?
C10A C9A C30A C34A 32.7(5) . . . . ?
C8A C9A C30A C34A 160.5(4) . . . . ?
C10A C9A C30A C31A -147.0(4) . . . . ?
C8A C9A C30A C31A -19.2(6) . . . . ?
C10A C9A C30A Zr1 -56.5(4) . . . . ?
C8A C9A C30A Zr1 71.3(4) . . . . ?
N1A Zr1 C30A C34A -93.6(2) . . . . ?
Cl2A Zr1 C30A C34A 173.5(2) . . . . ?
C31A Zr1 C30A C34A 114.0(4) . . . . ?
C32A Zr1 C30A C34A 77.1(3) . . . . ?
C33A Zr1 C30A C34A 37.2(2) . . . . ?
Cl1A Zr1 C30A C34A -8.0(3) . . . . ?
Cl1A Zr1 C30A C34A 89.8(3) 3_565 . . . ?
C15A Zr1 C30A C34A -99.4(2) . . . . ?
N1A Zr1 C30A C31A 152.5(3) . . . . ?
C34A Zr1 C30A C31A -114.0(4) . . . . ?
Cl2A Zr1 C30A C31A 59.6(3) . . . . ?
C32A Zr1 C30A C31A -36.9(3) . . . . ?
C33A Zr1 C30A C31A -76.8(3) . . . . ?
Cl1A Zr1 C30A C31A -122.0(2) . . . . ?
Cl1A Zr1 C30A C31A -24.2(3) 3_565 . . . ?
C15A Zr1 C30A C31A 146.6(2) . . . . ?
N1A Zr1 C30A C9A 28.2(3) . . . . ?
C34A Zr1 C30A C9A 121.8(4) . . . . ?
Cl2A Zr1 C30A C9A -64.7(3) . . . . ?
C31A Zr1 C30A C9A -124.3(5) . . . . ?
C32A Zr1 C30A C9A -161.1(4) . . . . ?
C33A Zr1 C30A C9A 158.9(4) . . . . ?
Cl1A Zr1 C30A C9A 113.7(3) . . . . ?
Cl1A Zr1 C30A C9A -148.5(3) 3_565 . . . ?
C15A Zr1 C30A C9A 22.4(4) . . . . ?
C34A C30A C31A C32A 0.7(5) . . . . ?
C9A C30A C31A C32A -179.5(4) . . . . ?
Zr1 C30A C31A C32A 66.1(3) . . . . ?
C34A C30A C31A Zr1 -65.4(3) . . . . ?
C9A C30A C31A Zr1 114.4(4) . . . . ?
N1A Zr1 C31A C32A -144.5(3) . . . . ?
C34A Zr1 C31A C32A -77.7(3) . . . . ?
Cl2A Zr1 C31A C32A 123.6(3) . . . . ?
C33A Zr1 C31A C32A -36.8(3) . . . . ?
C30A Zr1 C31A C32A -115.5(4) . . . . ?
Cl1A Zr1 C31A C32A -34.4(3) . . . . ?
Cl1A Zr1 C31A C32A 47.9(3) 3_565 . . . ?
C15A Zr1 C31A C32A -164.4(3) . . . . ?
N1A Zr1 C31A C30A -29.1(3) . . . . ?
C34A Zr1 C31A C30A 37.7(2) . . . . ?
Cl2A Zr1 C31A C30A -121.0(3) . . . . ?
C32A Zr1 C31A C30A 115.5(4) . . . . ?
C33A Zr1 C31A C30A 78.6(3) . . . . ?
Cl1A Zr1 C31A C30A 81.1(3) . . . . ?
Cl1A Zr1 C31A C30A 163.3(2) 3_565 . . . ?
C15A Zr1 C31A C30A -48.9(4) . . . . ?
C30A C31A C32A C33A 0.3(5) . . . . ?
Zr1 C31A C32A C33A 66.5(3) . . . . ?
C30A C31A C32A Zr1 -66.3(3) . . . . ?
N1A Zr1 C32A C33A -64.7(3) . . . . ?
C34A Zr1 C32A C33A -36.9(3) . . . . ?
Cl2A Zr1 C32A C33A -172.2(3) . . . . ?
C31A Zr1 C32A C33A -115.0(4) . . . . ?
C30A Zr1 C32A C33A -77.8(3) . . . . ?
Cl1A Zr1 C32A C33A 39.4(3) . . . . ?
Cl1A Zr1 C32A C33A 110.8(3) 3_565 . . . ?
C15A Zr1 C32A C33A -63.7(7) . . . . ?
N1A Zr1 C32A C31A 50.2(4) . . . . ?
C34A Zr1 C32A C31A 78.0(3) . . . . ?
Cl2A Zr1 C32A C31A -57.2(3) . . . . ?
C33A Zr1 C32A C31A 115.0(4) . . . . ?
C30A Zr1 C32A C31A 37.2(3) . . . . ?
Cl1A Zr1 C32A C31A 154.3(3) . . . . ?
Cl1A Zr1 C32A C31A -134.3(3) 3_565 . . . ?
C15A Zr1 C32A C31A 51.3(8) . . . . ?
C31A C32A C33A C34A -1.2(5) . . . . ?
Zr1 C32A C33A C34A 64.8(3) . . . . ?
C31A C32A C33A Zr1 -66.0(3) . . . . ?
N1A Zr1 C33A C32A 134.6(3) . . . . ?
C34A Zr1 C33A C32A 116.0(4) . . . . ?
Cl2A Zr1 C33A C32A 10.5(3) . . . . ?
C31A Zr1 C33A C32A 37.5(3) . . . . ?
C30A Zr1 C33A C32A 78.7(3) . . . . ?
Cl1A Zr1 C33A C32A -140.6(3) . . . . ?
Cl1A Zr1 C33A C32A -68.9(3) 3_565 . . . ?
C15A Zr1 C33A C32A 161.0(2) . . . . ?
N1A Zr1 C33A C34A 18.6(3) . . . . ?
Cl2A Zr1 C33A C34A -105.5(3) . . . . ?
C31A Zr1 C33A C34A -78.5(3) . . . . ?
C32A Zr1 C33A C34A -116.0(4) . . . . ?
C30A Zr1 C33A C34A -37.3(3) . . . . ?
Cl1A Zr1 C33A C34A 103.4(3) . . . . ?
Cl1A Zr1 C33A C34A 175.1(3) 3_565 . . . ?
C15A Zr1 C33A C34A 45.0(4) . . . . ?
C32A C33A C34A C30A 1.7(5) . . . . ?
Zr1 C33A C34A C30A 66.9(3) . . . . ?
C32A C33A C34A Zr1 -65.2(3) . . . . ?
C31A C30A C34A C33A -1.5(5) . . . . ?
C9A C30A C34A C33A 178.8(4) . . . . ?
Zr1 C30A C34A C33A -66.9(3) . . . . ?
C31A C30A C34A Zr1 65.4(3) . . . . ?
C9A C30A C34A Zr1 -114.3(4) . . . . ?
N1A Zr1 C34A C33A -163.2(3) . . . . ?
Cl2A Zr1 C34A C33A 106.3(3) . . . . ?
C31A Zr1 C34A C33A 77.1(3) . . . . ?
C32A Zr1 C34A C33A 36.3(3) . . . . ?
C30A Zr1 C34A C33A 115.0(4) . . . . ?
Cl1A Zr1 C34A C33A -72.0(3) . . . . ?
Cl1A Zr1 C34A C33A -6.2(3) 3_565 . . . ?
C15A Zr1 C34A C33A -150.3(3) . . . . ?
N1A Zr1 C34A C30A 81.8(2) . . . . ?
Cl2A Zr1 C34A C30A -8.7(3) . . . . ?
C31A Zr1 C34A C30A -38.0(2) . . . . ?
C32A Zr1 C34A C30A -78.7(3) . . . . ?
C33A Zr1 C34A C30A -115.0(4) . . . . ?
Cl1A Zr1 C34A C30A 173.0(2) . . . . ?
Cl1A Zr1 C34A C30A -121.2(2) 3_565 . . . ?
C15A Zr1 C34A C30A 94.7(2) . . . . ?
Cl2B Zr2 N1B C14B -109.4(4) . . . . ?
Cl1B Zr2 N1B C14B 141.7(4) . . . . ?
C34B Zr2 N1B C14B 29.3(4) . . . . ?
C32B Zr2 N1B C14B 12.3(5) . . . . ?
C33B Zr2 N1B C14B 42.3(4) . . . . ?
C31B Zr2 N1B C14B -17.4(4) . . . . ?
C30B Zr2 N1B C14B -4.0(4) . . . . ?
C15B Zr2 N1B C14B 176.1(5) . . . . ?
Cl2B Zr2 N1B C15B 74.5(2) . . . . ?
Cl1B Zr2 N1B C15B -34.4(3) . . . . ?
C34B Zr2 N1B C15B -146.7(3) . . . . ?
C32B Zr2 N1B C15B -163.8(2) . . . . ?
C33B Zr2 N1B C15B -133.7(2) . . . . ?
C31B Zr2 N1B C15B 166.5(2) . . . . ?
C30B Zr2 N1B C15B 179.9(3) . . . . ?
C10B Fe2 C1B C5B 114.2(3) . . . . ?
C11B Fe2 C1B C5B 155.3(2) . . . . ?
C12B Fe2 C1B C5B 179.0(3) . . . . ?
C2B Fe2 C1B C5B -117.7(4) . . . . ?
C4B Fe2 C1B C5B -37.6(3) . . . . ?
C13B Fe2 C1B C5B 66.7(7) . . . . ?
C3B Fe2 C1B C5B -80.8(3) . . . . ?
C14B Fe2 C1B C5B 77.5(3) . . . . ?
C10B Fe2 C1B C2B -128.1(3) . . . . ?
C11B Fe2 C1B C2B -87.0(3) . . . . ?
C5B Fe2 C1B C2B 117.7(4) . . . . ?
C12B Fe2 C1B C2B -63.3(4) . . . . ?
C4B Fe2 C1B C2B 80.1(3) . . . . ?
C13B Fe2 C1B C2B -175.7(5) . . . . ?
C3B Fe2 C1B C2B 36.9(3) . . . . ?
C14B Fe2 C1B C2B -164.8(2) . . . . ?
C10B Fe2 C1B C6B -5.7(4) . . . . ?
C11B Fe2 C1B C6B 35.4(4) . . . . ?
C5B Fe2 C1B C6B -119.9(5) . . . . ?
C12B Fe2 C1B C6B 59.1(5) . . . . ?
C2B Fe2 C1B C6B 122.4(5) . . . . ?
C4B Fe2 C1B C6B -157.5(4) . . . . ?
C13B Fe2 C1B C6B -53.3(8) . . . . ?
C3B Fe2 C1B C6B 159.3(4) . . . . ?
C14B Fe2 C1B C6B -42.5(4) . . . . ?
C5B C1B C2B C3B 1.2(5) . . . . ?
C6B C1B C2B C3B -175.4(4) . . . . ?
Fe2 C1B C2B C3B -59.5(3) . . . . ?
C5B C1B C2B Fe2 60.7(3) . . . . ?
C6B C1B C2B Fe2 -116.0(4) . . . . ?
C1B Fe2 C2B C3B 119.8(4) . . . . ?
C10B Fe2 C2B C3B -174.8(3) . . . . ?
C11B Fe2 C2B C3B -132.8(3) . . . . ?
C5B Fe2 C2B C3B 81.1(3) . . . . ?
C12B Fe2 C2B C3B -91.7(3) . . . . ?
C4B Fe2 C2B C3B 37.1(3) . . . . ?
C13B Fe2 C2B C3B -63.5(5) . . . . ?
C14B Fe2 C2B C3B 160.3(4) . . . . ?
C10B Fe2 C2B C1B 65.4(3) . . . . ?
C11B Fe2 C2B C1B 107.4(3) . . . . ?
C5B Fe2 C2B C1B -38.7(3) . . . . ?
C12B Fe2 C2B C1B 148.5(3) . . . . ?
C4B Fe2 C2B C1B -82.7(3) . . . . ?
C13B Fe2 C2B C1B 176.8(4) . . . . ?
C3B Fe2 C2B C1B -119.8(4) . . . . ?
C14B Fe2 C2B C1B 40.5(6) . . . . ?
C1B C2B C3B C4B -0.8(5) . . . . ?
Fe2 C2B C3B C4B -58.6(3) . . . . ?
C1B C2B C3B Fe2 57.8(3) . . . . ?
C1B Fe2 C3B C2B -38.0(3) . . . . ?
C10B Fe2 C3B C2B 13.7(7) . . . . ?
C11B Fe2 C3B C2B 64.5(3) . . . . ?
C5B Fe2 C3B C2B -82.3(3) . . . . ?
C12B Fe2 C3B C2B 109.0(3) . . . . ?
C4B Fe2 C3B C2B -120.0(4) . . . . ?
C13B Fe2 C3B C2B 153.6(3) . . . . ?
C14B Fe2 C3B C2B -162.5(4) . . . . ?
C1B Fe2 C3B C4B 82.0(3) . . . . ?
C10B Fe2 C3B C4B 133.7(5) . . . . ?
C11B Fe2 C3B C4B -175.5(3) . . . . ?
C5B Fe2 C3B C4B 37.7(3) . . . . ?
C12B Fe2 C3B C4B -131.0(3) . . . . ?
C2B Fe2 C3B C4B 120.0(4) . . . . ?
C13B Fe2 C3B C4B -86.4(3) . . . . ?
C14B Fe2 C3B C4B -42.5(6) . . . . ?
C2B C3B C4B C5B 0.0(5) . . . . ?
Fe2 C3B C4B C5B -58.5(3) . . . . ?
C2B C3B C4B Fe2 58.5(3) . . . . ?
C1B Fe2 C4B C3B -81.7(3) . . . . ?
C10B Fe2 C4B C3B -151.7(3) . . . . ?
C11B Fe2 C4B C3B 17.1(10) . . . . ?
C5B Fe2 C4B C3B -119.6(4) . . . . ?
C12B Fe2 C4B C3B 73.5(4) . . . . ?
C2B Fe2 C4B C3B -37.1(3) . . . . ?
C13B Fe2 C4B C3B 117.1(3) . . . . ?
C14B Fe2 C4B C3B 162.5(3) . . . . ?
C1B Fe2 C4B C5B 37.8(3) . . . . ?
C10B Fe2 C4B C5B -32.1(5) . . . . ?
C11B Fe2 C4B C5B 136.7(9) . . . . ?
C12B Fe2 C4B C5B -166.9(3) . . . . ?
C2B Fe2 C4B C5B 82.5(3) . . . . ?
C13B Fe2 C4B C5B -123.4(3) . . . . ?
C3B Fe2 C4B C5B 119.6(4) . . . . ?
C14B Fe2 C4B C5B -78.0(3) . . . . ?
C2B C1B C5B C4B -1.2(5) . . . . ?
C6B C1B C5B C4B 175.5(4) . . . . ?
Fe2 C1B C5B C4B 59.8(3) . . . . ?
C2B C1B C5B Fe2 -61.1(3) . . . . ?
C6B C1B C5B Fe2 115.7(4) . . . . ?
C3B C4B C5B C1B 0.8(5) . . . . ?
Fe2 C4B C5B C1B -58.8(3) . . . . ?
C3B C4B C5B Fe2 59.5(3) . . . . ?
C10B Fe2 C5B C1B -77.2(3) . . . . ?
C11B Fe2 C5B C1B -45.3(4) . . . . ?
C12B Fe2 C5B C1B -177.3(9) . . . . ?
C2B Fe2 C5B C1B 38.9(3) . . . . ?
C4B Fe2 C5B C1B 119.4(4) . . . . ?
C13B Fe2 C5B C1B -158.8(2) . . . . ?
C3B Fe2 C5B C1B 82.2(3) . . . . ?
C14B Fe2 C5B C1B -120.7(3) . . . . ?
C1B Fe2 C5B C4B -119.4(4) . . . . ?
C10B Fe2 C5B C4B 163.4(3) . . . . ?
C11B Fe2 C5B C4B -164.7(3) . . . . ?
C12B Fe2 C5B C4B 63.3(10) . . . . ?
C2B Fe2 C5B C4B -80.5(3) . . . . ?
C13B Fe2 C5B C4B 81.8(3) . . . . ?
C3B Fe2 C5B C4B -37.2(3) . . . . ?
C14B Fe2 C5B C4B 119.9(3) . . . . ?
C5B C1B C6B C7B -176.9(4) . . . . ?
C2B C1B C6B C7B -0.8(7) . . . . ?
Fe2 C1B C6B C7B -89.8(5) . . . . ?
C5B C1B C6B C8B -48.9(6) . . . . ?
C2B C1B C6B C8B 127.2(5) . . . . ?
Fe2 C1B C6B C8B 38.2(6) . . . . ?
C1B C6B C8B C9B -66.5(6) . . . . ?
C7B C6B C8B C9B 60.9(6) . . . . ?
C6B C8B C9B C10B 53.3(6) . . . . ?
C6B C8B C9B C30B 178.5(4) . . . . ?
C30B C9B C10B C11B 133.3(4) . . . . ?
C8B C9B C10B C11B -101.4(5) . . . . ?
C30B C9B C10B C14B -46.9(6) . . . . ?
C8B C9B C10B C14B 78.4(5) . . . . ?
C30B C9B C10B Fe2 -138.6(3) . . . . ?
C8B C9B C10B Fe2 -13.3(5) . . . . ?
C1B Fe2 C10B C11B 114.0(3) . . . . ?
C5B Fe2 C10B C11B 154.4(3) . . . . ?
C12B Fe2 C10B C11B -36.6(3) . . . . ?
C2B Fe2 C10B C11B 76.5(3) . . . . ?
C4B Fe2 C10B C11B 176.5(3) . . . . ?
C13B Fe2 C10B C11B -79.8(3) . . . . ?
C3B Fe2 C10B C11B 66.2(6) . . . . ?
C14B Fe2 C10B C11B -116.0(3) . . . . ?
C1B Fe2 C10B C14B -130.0(2) . . . . ?
C11B Fe2 C10B C14B 116.0(3) . . . . ?
C5B Fe2 C10B C14B -89.6(3) . . . . ?
C12B Fe2 C10B C14B 79.3(3) . . . . ?
C2B Fe2 C10B C14B -167.5(2) . . . . ?
C4B Fe2 C10B C14B -67.5(4) . . . . ?
C13B Fe2 C10B C14B 36.2(2) . . . . ?
C3B Fe2 C10B C14B -177.8(5) . . . . ?
C1B Fe2 C10B C9B -7.1(4) . . . . ?
C11B Fe2 C10B C9B -121.1(4) . . . . ?
C5B Fe2 C10B C9B 33.4(4) . . . . ?
C12B Fe2 C10B C9B -157.7(4) . . . . ?
C2B Fe2 C10B C9B -44.6(4) . . . . ?
C4B Fe2 C10B C9B 55.4(5) . . . . ?
C13B Fe2 C10B C9B 159.1(4) . . . . ?
C3B Fe2 C10B C9B -54.9(7) . . . . ?
C14B Fe2 C10B C9B 122.9(4) . . . . ?
C14B C10B C11B C12B -3.9(5) . . . . ?
C9B C10B C11B C12B 176.0(4) . . . . ?
Fe2 C10B C11B C12B 58.9(3) . . . . ?
C14B C10B C11B Fe2 -62.8(3) . . . . ?
C9B C10B C11B Fe2 117.0(4) . . . . ?
C1B Fe2 C11B C12B 161.7(2) . . . . ?
C10B Fe2 C11B C12B -120.7(4) . . . . ?
C5B Fe2 C11B C12B -167.9(3) . . . . ?
C2B Fe2 C11B C12B 118.7(3) . . . . ?
C4B Fe2 C11B C12B 67.7(10) . . . . ?
C13B Fe2 C11B C12B -37.3(2) . . . . ?
C3B Fe2 C11B C12B 81.7(3) . . . . ?
C14B Fe2 C11B C12B -81.0(3) . . . . ?
C1B Fe2 C11B C10B -77.6(3) . . . . ?
C5B Fe2 C11B C10B -47.3(4) . . . . ?
C12B Fe2 C11B C10B 120.7(4) . . . . ?
C2B Fe2 C11B C10B -120.7(3) . . . . ?
C4B Fe2 C11B C10B -171.6(8) . . . . ?
C13B Fe2 C11B C10B 83.4(3) . . . . ?
C3B Fe2 C11B C10B -157.7(2) . . . . ?
C14B Fe2 C11B C10B 39.7(2) . . . . ?
C10B C11B C12B C13B 1.7(5) . . . . ?
Fe2 C11B C12B C13B 59.7(3) . . . . ?
C10B C11B C12B Fe2 -58.0(3) . . . . ?
C1B Fe2 C12B C11B -34.8(4) . . . . ?
C10B Fe2 C12B C11B 37.6(2) . . . . ?
C5B Fe2 C12B C11B 141.7(9) . . . . ?
C2B Fe2 C12B C11B -77.6(3) . . . . ?
C4B Fe2 C12B C11B -164.5(3) . . . . ?
C13B Fe2 C12B C11B 119.6(3) . . . . ?
C3B Fe2 C12B C11B -122.2(3) . . . . ?
C14B Fe2 C12B C11B 82.0(3) . . . . ?
C1B Fe2 C12B C13B -154.4(3) . . . . ?
C10B Fe2 C12B C13B -82.0(2) . . . . ?
C11B Fe2 C12B C13B -119.6(3) . . . . ?
C5B Fe2 C12B C13B 22.1(10) . . . . ?
C2B Fe2 C12B C13B 162.8(2) . . . . ?
C4B Fe2 C12B C13B 75.9(3) . . . . ?
C3B Fe2 C12B C13B 118.2(3) . . . . ?
C14B Fe2 C12B C13B -37.6(2) . . . . ?
C11B C12B C13B C14B 1.2(5) . . . . ?
Fe2 C12B C13B C14B 60.1(3) . . . . ?
C11B C12B C13B Fe2 -58.8(3) . . . . ?
C1B Fe2 C13B C12B 133.4(6) . . . . ?
C10B Fe2 C13B C12B 82.3(3) . . . . ?
C11B Fe2 C13B C12B 37.5(2) . . . . ?
C5B Fe2 C13B C12B -174.9(3) . . . . ?
C2B Fe2 C13B C12B -39.5(5) . . . . ?
C4B Fe2 C13B C12B -129.7(3) . . . . ?
C3B Fe2 C13B C12B -84.7(3) . . . . ?
C14B Fe2 C13B C12B 119.3(3) . . . . ?
C1B Fe2 C13B C14B 14.1(7) . . . . ?
C10B Fe2 C13B C14B -36.9(2) . . . . ?
C11B Fe2 C13B C14B -81.7(2) . . . . ?
C5B Fe2 C13B C14B 65.9(3) . . . . ?
C12B Fe2 C13B C14B -119.3(3) . . . . ?
C2B Fe2 C13B C14B -158.8(4) . . . . ?
C4B Fe2 C13B C14B 111.1(3) . . . . ?
C3B Fe2 C13B C14B 156.0(2) . . . . ?
C15B N1B C14B C13B 17.1(6) . . . . ?
Zr2 N1B C14B C13B -158.5(3) . . . . ?
C15B N1B C14B C10B -166.1(4) . . . . ?
Zr2 N1B C14B C10B 18.2(6) . . . . ?
C15B N1B C14B Fe2 -78.6(5) . . . . ?
Zr2 N1B C14B Fe2 105.8(4) . . . . ?
C12B C13B C14B N1B 173.5(4) . . . . ?
Fe2 C13B C14B N1B -127.3(4) . . . . ?
C12B C13B C14B C10B -3.6(5) . . . . ?
Fe2 C13B C14B C10B 55.5(3) . . . . ?
C12B C13B C14B Fe2 -59.2(3) . . . . ?
C11B C10B C14B N1B -172.8(4) . . . . ?
C9B C10B C14B N1B 7.4(6) . . . . ?
Fe2 C10B C14B N1B 125.9(4) . . . . ?
C11B C10B C14B C13B 4.6(4) . . . . ?
C9B C10B C14B C13B -175.2(4) . . . . ?
Fe2 C10B C14B C13B -56.7(3) . . . . ?
C11B C10B C14B Fe2 61.3(3) . . . . ?
C9B C10B C14B Fe2 -118.5(4) . . . . ?
C1B Fe2 C14B N1B -51.2(4) . . . . ?
C10B Fe2 C14B N1B -114.7(4) . . . . ?
C11B Fe2 C14B N1B -154.8(4) . . . . ?
C5B Fe2 C14B N1B -9.2(4) . . . . ?
C12B Fe2 C14B N1B 161.3(4) . . . . ?
C2B Fe2 C14B N1B -81.7(6) . . . . ?
C4B Fe2 C14B N1B 32.6(4) . . . . ?
C13B Fe2 C14B N1B 123.8(5) . . . . ?
C3B Fe2 C14B N1B 63.4(6) . . . . ?
C1B Fe2 C14B C13B -175.0(3) . . . . ?
C10B Fe2 C14B C13B 121.4(3) . . . . ?
C11B Fe2 C14B C13B 81.4(3) . . . . ?
C5B Fe2 C14B C13B -133.0(3) . . . . ?
C12B Fe2 C14B C13B 37.5(3) . . . . ?
C2B Fe2 C14B C13B 154.4(5) . . . . ?
C4B Fe2 C14B C13B -91.3(3) . . . . ?
C3B Fe2 C14B C13B -60.4(5) . . . . ?
C1B Fe2 C14B C10B 63.6(3) . . . . ?
C11B Fe2 C14B C10B -40.0(2) . . . . ?
C5B Fe2 C14B C10B 105.6(2) . . . . ?
C12B Fe2 C14B C10B -83.9(3) . . . . ?
C2B Fe2 C14B C10B 33.0(6) . . . . ?
C4B Fe2 C14B C10B 147.3(3) . . . . ?
C13B Fe2 C14B C10B -121.4(3) . . . . ?
C3B Fe2 C14B C10B 178.1(4) . . . . ?
C14B N1B C15B C16B 70.1(5) . . . . ?
Zr2 N1B C15B C16B -113.0(3) . . . . ?
C14B N1B C15B C17B -62.5(5) . . . . ?
Zr2 N1B C15B C17B 114.4(3) . . . . ?
C14B N1B C15B Zr2 -176.9(4) . . . . ?
Cl2B Zr2 C15B N1B -110.2(2) . . . . ?
Cl1B Zr2 C15B N1B 149.2(2) . . . . ?
C34B Zr2 C15B N1B 34.9(3) . . . . ?
C32B Zr2 C15B N1B 41.4(6) . . . . ?
C33B Zr2 C15B N1B 62.4(3) . . . . ?
C31B Zr2 C15B N1B -20.5(4) . . . . ?
C30B Zr2 C15B N1B -0.1(3) . . . . ?
N1B Zr2 C15B C16B 91.4(4) . . . . ?
Cl2B Zr2 C15B C16B -18.8(3) . . . . ?
Cl1B Zr2 C15B C16B -119.4(3) . . . . ?
C34B Zr2 C15B C16B 126.3(3) . . . . ?
C32B Zr2 C15B C16B 132.9(5) . . . . ?
C33B Zr2 C15B C16B 153.8(3) . . . . ?
C31B Zr2 C15B C16B 71.0(4) . . . . ?
C30B Zr2 C15B C16B 91.3(3) . . . . ?
N1B Zr2 C15B C17B -90.2(4) . . . . ?
Cl2B Zr2 C15B C17B 159.7(3) . . . . ?
Cl1B Zr2 C15B C17B 59.0(3) . . . . ?
C34B Zr2 C15B C17B -55.3(3) . . . . ?
C32B Zr2 C15B C17B -48.7(6) . . . . ?
C33B Zr2 C15B C17B -27.7(4) . . . . ?
C31B Zr2 C15B C17B -110.6(3) . . . . ?
C30B Zr2 C15B C17B -90.3(3) . . . . ?
N1B C15B C17B C18B 140.9(4) . . . . ?
C16B C15B C17B C18B 9.0(6) . . . . ?
Zr2 C15B C17B C18B -169.5(3) . . . . ?
N1B C15B C17B C22B -38.4(5) . . . . ?
C16B C15B C17B C22B -170.3(4) . . . . ?
Zr2 C15B C17B C22B 11.2(5) . . . . ?
C22B C17B C18B C19B 0.0(7) . . . . ?
C15B C17B C18B C19B -179.3(5) . . . . ?
C17B C18B C19B C20B -0.6(9) . . . . ?
C18B C19B C20B C21B 1.0(9) . . . . ?
C19B C20B C21B C22B -0.8(9) . . . . ?
C20B C21B C22B C17B 0.2(8) . . . . ?
C18B C17B C22B C21B 0.2(7) . . . . ?
C15B C17B C22B C21B 179.5(4) . . . . ?
C10B C9B C30B C34B -30.2(6) . . . . ?
C8B C9B C30B C34B -158.8(4) . . . . ?
C10B C9B C30B C31B 146.0(4) . . . . ?
C8B C9B C30B C31B 17.3(6) . . . . ?
C10B C9B C30B Zr2 57.7(4) . . . . ?
C8B C9B C30B Zr2 -71.0(4) . . . . ?
N1B Zr2 C30B C34B 88.6(2) . . . . ?
Cl2B Zr2 C30B C34B -169.5(2) . . . . ?
Cl1B Zr2 C30B C34B -32.8(3) . . . . ?
C32B Zr2 C30B C34B -77.3(3) . . . . ?
C33B Zr2 C30B C34B -36.9(2) . . . . ?
C31B Zr2 C30B C34B -114.5(3) . . . . ?
C15B Zr2 C30B C34B 88.6(2) . . . . ?
N1B Zr2 C30B C31B -157.0(3) . . . . ?
Cl2B Zr2 C30B C31B -55.1(2) . . . . ?
Cl1B Zr2 C30B C31B 81.6(3) . . . . ?
C34B Zr2 C30B C31B 114.5(3) . . . . ?
C32B Zr2 C30B C31B 37.1(2) . . . . ?
C33B Zr2 C30B C31B 77.6(3) . . . . ?
C15B Zr2 C30B C31B -156.9(2) . . . . ?
N1B Zr2 C30B C9B -34.0(3) . . . . ?
Cl2B Zr2 C30B C9B 67.9(3) . . . . ?
Cl1B Zr2 C30B C9B -155.4(2) . . . . ?
C34B Zr2 C30B C9B -122.6(4) . . . . ?
C32B Zr2 C30B C9B 160.1(4) . . . . ?
C33B Zr2 C30B C9B -159.5(4) . . . . ?
C31B Zr2 C30B C9B 122.9(4) . . . . ?
C15B Zr2 C30B C9B -34.0(3) . . . . ?
C34B C30B C31B C32B -0.7(5) . . . . ?
C9B C30B C31B C32B -177.5(4) . . . . ?
Zr2 C30B C31B C32B -65.9(3) . . . . ?
C34B C30B C31B Zr2 65.2(3) . . . . ?
C9B C30B C31B Zr2 -111.6(4) . . . . ?
N1B Zr2 C31B C32B 139.9(3) . . . . ?
Cl2B Zr2 C31B C32B -116.7(3) . . . . ?
Cl1B Zr2 C31B C32B -15.7(3) . . . . ?
C34B Zr2 C31B C32B 77.7(3) . . . . ?
C33B Zr2 C31B C32B 36.9(3) . . . . ?
C30B Zr2 C31B C32B 115.1(4) . . . . ?
C15B Zr2 C31B C32B 151.0(3) . . . . ?
N1B Zr2 C31B C30B 24.8(3) . . . . ?
Cl2B Zr2 C31B C30B 128.2(2) . . . . ?
Cl1B Zr2 C31B C30B -130.8(2) . . . . ?
C34B Zr2 C31B C30B -37.5(2) . . . . ?
C32B Zr2 C31B C30B -115.1(4) . . . . ?
C33B Zr2 C31B C30B -78.2(3) . . . . ?
C15B Zr2 C31B C30B 35.9(4) . . . . ?
C30B C31B C32B C33B 0.4(5) . . . . ?
Zr2 C31B C32B C33B -66.0(3) . . . . ?
C30B C31B C32B Zr2 66.4(3) . . . . ?
N1B Zr2 C32B C33B 58.2(3) . . . . ?
Cl2B Zr2 C32B C33B -179.2(2) . . . . ?
Cl1B Zr2 C32B C33B -76.9(3) . . . . ?
C34B Zr2 C32B C33B 37.4(2) . . . . ?
C31B Zr2 C32B C33B 115.4(4) . . . . ?
C30B Zr2 C32B C33B 78.1(3) . . . . ?
C15B Zr2 C32B C33B 29.7(6) . . . . ?
N1B Zr2 C32B C31B -57.1(3) . . . . ?
Cl2B Zr2 C32B C31B 65.4(3) . . . . ?
Cl1B Zr2 C32B C31B 167.7(2) . . . . ?
C34B Zr2 C32B C31B -78.0(3) . . . . ?
C33B Zr2 C32B C31B -115.4(4) . . . . ?
C30B Zr2 C32B C31B -37.2(2) . . . . ?
C15B Zr2 C32B C31B -85.6(5) . . . . ?
C31B C32B C33B C34B 0.2(5) . . . . ?
Zr2 C32B C33B C34B -65.8(3) . . . . ?
C31B C32B C33B Zr2 66.0(3) . . . . ?
N1B Zr2 C33B C32B -139.1(3) . . . . ?
Cl2B Zr2 C33B C32B 1.1(3) . . . . ?
Cl1B Zr2 C33B C32B 104.5(2) . . . . ?
C34B Zr2 C33B C32B -114.9(4) . . . . ?
C31B Zr2 C33B C32B -37.1(2) . . . . ?
C30B Zr2 C33B C32B -78.0(3) . . . . ?
C15B Zr2 C33B C32B -168.6(2) . . . . ?
N1B Zr2 C33B C34B -24.2(3) . . . . ?
Cl2B Zr2 C33B C34B 116.0(2) . . . . ?
Cl1B Zr2 C33B C34B -140.7(3) . . . . ?
C32B Zr2 C33B C34B 114.9(4) . . . . ?
C31B Zr2 C33B C34B 77.7(3) . . . . ?
C30B Zr2 C33B C34B 36.9(2) . . . . ?
C15B Zr2 C33B C34B -53.7(3) . . . . ?
C32B C33B C34B C30B -0.6(5) . . . . ?
Zr2 C33B C34B C30B -66.6(3) . . . . ?
C32B C33B C34B Zr2 65.9(3) . . . . ?
C31B C30B C34B C33B 0.9(5) . . . . ?
C9B C30B C34B C33B 177.6(4) . . . . ?
Zr2 C30B C34B C33B 66.2(3) . . . . ?
C31B C30B C34B Zr2 -65.3(3) . . . . ?
C9B C30B C34B Zr2 111.5(4) . . . . ?
N1B Zr2 C34B C33B 157.6(3) . . . . ?
Cl2B Zr2 C34B C33B -100.2(3) . . . . ?
Cl1B Zr2 C34B C33B 43.7(3) . . . . ?
C32B Zr2 C34B C33B -37.2(3) . . . . ?
C31B Zr2 C34B C33B -78.0(3) . . . . ?
C30B Zr2 C34B C33B -115.6(4) . . . . ?
C15B Zr2 C34B C33B 140.4(3) . . . . ?
N1B Zr2 C34B C30B -86.8(2) . . . . ?
Cl2B Zr2 C34B C30B 15.4(3) . . . . ?
Cl1B Zr2 C34B C30B 159.3(2) . . . . ?
C32B Zr2 C34B C30B 78.5(3) . . . . ?
C33B Zr2 C34B C30B 115.6(4) . . . . ?
C31B Zr2 C34B C30B 37.6(2) . . . . ?
C15B Zr2 C34B C30B -104.0(2) . . . . ?
