#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/28/4082847.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_4082847
loop_
_publ_author_name
'Àrias, Òscar'
'Petrov, Alex R.'
'Bannenberg, Thomas'
'Altenburger, Kai'
'Arndt, Perdita'
'Jones, Peter G.'
'Rosenthal, Uwe'
'Tamm, Matthias'
_publ_section_title
;
 Titanocene and Zirconocene Complexes with Diaminoacetylenes: Formation of
 Unusual Metallacycles and Fulvene Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1774
_journal_paper_doi               10.1021/om500121p
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C34 H54 N2 Zr'
_chemical_formula_weight         582.01
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.651(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5996(9)
_cell_length_b                   11.7559(3)
_cell_length_c                   14.5295(6)
_cell_measurement_reflns_used    20555
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1430
_cell_measurement_theta_min      2.8440
_cell_volume                     3140.6(3)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            73753
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.90
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0317P)²+3.0849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                4257
_reflns_number_total             4793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500121p_si_001.cif
_cod_data_source_block           oscar02
_cod_depositor_comments
;Adding full bibliography for 4082847.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        3140.6(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4082847
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zr Zr 0.5000 0.221489(14) 0.2500 0.01386(5) Uani 1 2 d S
N1 N 0.58096(6) 0.48811(9) 0.27829(9) 0.0181(2) Uani 1 1 d .
C1 C 0.53467(6) 0.39589(10) 0.26131(9) 0.0166(2) Uani 1 1 d .
C3 C 0.65211(7) 0.46186(11) 0.29470(11) 0.0202(2) Uani 1 1 d .
H3A H 0.6472 0.4008 0.2443 0.024 Uiso 1 1 calc R
H3B H 0.6851 0.4345 0.3695 0.024 Uiso 1 1 calc R
C4 C 0.68422(7) 0.56807(11) 0.27491(11) 0.0212(2) Uani 1 1 d .
H4A H 0.6531 0.5913 0.1983 0.025 Uiso 1 1 calc R
H4B H 0.7331 0.5501 0.2886 0.025 Uiso 1 1 calc R
C5 C 0.69021(7) 0.66693(11) 0.34776(11) 0.0216(2) Uani 1 1 d .
H5 H 0.7268 0.6458 0.4242 0.026 Uiso 1 1 calc R
C6 C 0.71594(9) 0.77632(12) 0.32112(15) 0.0310(3) Uani 1 1 d .
H6A H 0.6797 0.8007 0.2475 0.047 Uiso 1 1 calc R
H6B H 0.7624 0.7624 0.3264 0.047 Uiso 1 1 calc R
H6C H 0.7222 0.8360 0.3724 0.047 Uiso 1 1 calc R
C7 C 0.61695(7) 0.68512(11) 0.33856(11) 0.0211(2) Uani 1 1 d .
H7A H 0.6230 0.7413 0.3935 0.025 Uiso 1 1 calc R
H7B H 0.5817 0.7168 0.2664 0.025 Uiso 1 1 calc R
C8 C 0.58663(7) 0.57490(11) 0.35465(10) 0.0194(2) Uani 1 1 d .
H8A H 0.6190 0.5473 0.4296 0.023 Uiso 1 1 calc R
H8B H 0.5380 0.5892 0.3435 0.023 Uiso 1 1 calc R
C15 C 0.51963(7) 0.24209(11) 0.43943(10) 0.0185(2) Uani 1 1 d .
C16 C 0.58729(7) 0.21060(10) 0.45311(9) 0.0170(2) Uani 1 1 d .
C17 C 0.58104(6) 0.09632(10) 0.41530(9) 0.0163(2) Uani 1 1 d .
C18 C 0.50941(7) 0.05810(11) 0.37734(9) 0.0176(2) Uani 1 1 d .
C19 C 0.47091(7) 0.14977(11) 0.38881(10) 0.0193(2) Uani 1 1 d .
C20 C 0.50448(8) 0.35078(13) 0.47760(11) 0.0269(3) Uani 1 1 d .
H20A H 0.5241 0.3460 0.5555 0.040 Uiso 1 1 calc R
H20B H 0.4518 0.3634 0.4393 0.040 Uiso 1 1 calc R
H20C H 0.5276 0.4141 0.4630 0.040 Uiso 1 1 calc R
C21 C 0.65693(7) 0.27731(12) 0.50975(11) 0.0237(3) Uani 1 1 d .
H21A H 0.6459 0.3582 0.5097 0.036 Uiso 1 1 calc R
H21B H 0.6831 0.2667 0.4721 0.036 Uiso 1 1 calc R
H21C H 0.6872 0.2505 0.5845 0.036 Uiso 1 1 calc R
C22 C 0.64444(7) 0.02774(12) 0.43019(11) 0.0232(3) Uani 1 1 d .
H22A H 0.6285 -0.0503 0.4051 0.035 Uiso 1 1 calc R
H22B H 0.6828 0.0267 0.5069 0.035 Uiso 1 1 calc R
H22C H 0.6633 0.0621 0.3882 0.035 Uiso 1 1 calc R
C23 C 0.48061(8) -0.06123(12) 0.34800(11) 0.0247(3) Uani 1 1 d .
H23A H 0.5165 -0.1095 0.3451 0.037 Uiso 1 1 calc R
H23B H 0.4353 -0.0611 0.2772 0.037 Uiso 1 1 calc R
H23C H 0.4712 -0.0909 0.4026 0.037 Uiso 1 1 calc R
C24 C 0.39394(8) 0.14263(15) 0.36351(12) 0.0296(3) Uani 1 1 d .
H24A H 0.3612 0.1257 0.2865 0.036 Uiso 1 1 calc R
H24B H 0.3801 0.2154 0.3806 0.036 Uiso 1 1 calc R
H24C H 0.3904 0.0821 0.4069 0.036 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
C1 Zr C1 36.56(6) . 2_655
C1 Zr C16 98.79(4) . 2_655
C1 Zr C16 86.74(4) 2_655 2_655
C1 Zr C16 86.74(4) . .
C1 Zr C16 98.79(4) 2_655 .
C16 Zr C16 174.22(6) 2_655 .
C1 Zr C19 98.89(4) . 2_655
C1 Zr C19 118.25(4) 2_655 2_655
C16 Zr C19 53.46(4) 2_655 2_655
C16 Zr C19 124.19(4) . 2_655
C1 Zr C19 118.25(4) . .
C1 Zr C19 98.89(4) 2_655 .
C16 Zr C19 124.19(4) 2_655 .
C16 Zr C19 53.46(4) . .
C19 Zr C19 141.39(6) 2_655 .
C1 Zr C17 130.90(4) . 2_655
C1 Zr C17 115.74(4) 2_655 2_655
C16 Zr C17 32.55(4) 2_655 2_655
C16 Zr C17 141.73(4) . 2_655
C19 Zr C17 53.16(4) 2_655 2_655
C19 Zr C17 102.74(4) . 2_655
C1 Zr C17 115.74(4) . .
C1 Zr C17 130.90(4) 2_655 .
C16 Zr C17 141.73(4) 2_655 .
C16 Zr C17 32.55(4) . .
C19 Zr C17 102.74(4) 2_655 .
C19 Zr C17 53.16(4) . .
C17 Zr C17 110.03(5) 2_655 .
C1 Zr C15 88.47(4) . .
C1 Zr C15 81.23(4) 2_655 .
C16 Zr C15 148.82(4) 2_655 .
C16 Zr C15 32.22(4) . .
C19 Zr C15 155.31(4) 2_655 .
C19 Zr C15 32.20(4) . .
C17 Zr C15 134.86(4) 2_655 .
C17 Zr C15 53.33(4) . .
C1 Zr C15 81.23(4) . 2_655
C1 Zr C15 88.47(4) 2_655 2_655
C16 Zr C15 32.22(4) 2_655 2_655
C16 Zr C15 148.82(4) . 2_655
C19 Zr C15 32.20(4) 2_655 2_655
C19 Zr C15 155.31(4) . 2_655
C17 Zr C15 53.33(4) 2_655 2_655
C17 Zr C15 134.86(4) . 2_655
C15 Zr C15 169.17(6) . 2_655
C1 Zr C18 130.55(4) . 2_655
C1 Zr C18 138.84(4) 2_655 2_655
C16 Zr C18 53.29(4) 2_655 2_655
C16 Zr C18 121.55(4) . 2_655
C19 Zr C18 32.07(4) 2_655 2_655
C19 Zr C18 111.03(4) . 2_655
C17 Zr C18 31.80(4) 2_655 2_655
C17 Zr C18 90.15(4) . 2_655
C15 Zr C18 137.73(4) . 2_655
C15 Zr C18 53.09(4) 2_655 2_655
C1 Zr C18 138.84(4) . .
C1 Zr C18 130.55(4) 2_655 .
C16 Zr C18 121.55(4) 2_655 .
C16 Zr C18 53.29(4) . .
C19 Zr C18 111.03(4) 2_655 .
C19 Zr C18 32.07(4) . .
C17 Zr C18 90.15(4) 2_655 .
C17 Zr C18 31.80(4) . .
C15 Zr C18 53.09(4) . .
C15 Zr C18 137.73(4) 2_655 .
C18 Zr C18 84.74(6) 2_655 .
C1 N1 C3 117.16(10) . .
C1 N1 C8 116.06(10) . .
C3 N1 C8 111.18(10) . .
C1 C1 N1 129.53(6) 2_655 .
C1 C1 Zr 71.72(3) 2_655 .
N1 C1 Zr 158.72(9) . .
N1 C3 C4 109.86(10) . .
C3 C4 C5 111.87(11) . .
C6 C5 C4 111.93(12) . .
C6 C5 C7 110.89(11) . .
C4 C5 C7 109.70(10) . .
C8 C7 C5 112.04(11) . .
N1 C8 C7 110.37(10) . .
C16 C15 C19 107.61(11) . .
C16 C15 C20 125.55(13) . .
C19 C15 C20 126.76(12) . .
C16 C15 Zr 72.76(7) . .
C19 C15 Zr 73.25(7) . .
C20 C15 Zr 122.21(9) . .
C15 C16 C17 108.00(11) . .
C15 C16 C21 127.10(12) . .
C17 C16 C21 124.48(11) . .
C15 C16 Zr 75.02(7) . .
C17 C16 Zr 74.82(7) . .
C21 C16 Zr 122.01(8) . .
C18 C17 C16 108.12(11) . .
C18 C17 C22 127.77(12) . .
C16 C17 C22 123.57(11) . .
C18 C17 Zr 75.41(7) . .
C16 C17 Zr 72.63(7) . .
C22 C17 Zr 124.37(8) . .
C17 C18 C19 107.48(11) . .
C17 C18 C23 127.72(12) . .
C19 C18 C23 124.03(12) . .
C17 C18 Zr 72.79(7) . .
C19 C18 Zr 72.04(7) . .
C23 C18 Zr 128.44(8) . .
C15 C19 C18 108.66(11) . .
C15 C19 C24 126.36(12) . .
C18 C19 C24 124.58(13) . .
C15 C19 Zr 74.55(7) . .
C18 C19 Zr 75.89(7) . .
C24 C19 Zr 121.62(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr C1 2.1593(12) .
Zr C1 2.1593(12) 2_655
Zr C16 2.5379(12) 2_655
Zr C16 2.5379(12) .
Zr C19 2.5502(12) 2_655
Zr C19 2.5502(12) .
Zr C17 2.5663(12) 2_655
Zr C17 2.5663(12) .
Zr C15 2.5669(12) .
Zr C15 2.5669(12) 2_655
Zr C18 2.5999(12) 2_655
Zr C18 2.5999(12) .
N1 C1 1.4060(16) .
N1 C3 1.4593(16) .
N1 C8 1.4643(16) .
C1 C1 1.355(2) 2_655
C3 C4 1.5269(18) .
C4 C5 1.5310(18) .
C5 C6 1.5291(19) .
C5 C7 1.5315(18) .
C7 C8 1.5241(18) .
C15 C16 1.4168(17) .
C15 C19 1.4191(19) .
C15 C20 1.4959(18) .
C16 C17 1.4308(17) .
C16 C21 1.5019(18) .
C17 C18 1.4158(17) .
C17 C22 1.5037(17) .
C18 C19 1.4233(18) .
C18 C23 1.5028(18) .
C19 C24 1.5050(18) .
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_4
C3 N1 C1 C1 -176.22(16) . 2_655
C8 N1 C1 C1 49.1(2) . 2_655
C3 N1 C1 Zr 7.3(3) . .
C8 N1 C1 Zr -127.3(2) . .
C16 Zr C1 C1 72.24(10) 2_655 2_655
C16 Zr C1 C1 -109.49(10) . 2_655
C19 Zr C1 C1 126.39(10) 2_655 2_655
C19 Zr C1 C1 -64.53(11) . 2_655
C17 Zr C1 C1 78.26(11) 2_655 2_655
C17 Zr C1 C1 -124.76(9) . 2_655
C15 Zr C1 C1 -77.29(10) . 2_655
C15 Zr C1 C1 99.36(10) 2_655 2_655
C18 Zr C1 C1 120.65(9) 2_655 2_655
C18 Zr C1 C1 -96.65(10) . 2_655
C1 Zr C1 N1 177.1(3) 2_655 .
C16 Zr C1 N1 -110.7(2) 2_655 .
C16 Zr C1 N1 67.6(2) . .
C19 Zr C1 N1 -56.5(2) 2_655 .
C19 Zr C1 N1 112.6(2) . .
C17 Zr C1 N1 -104.6(2) 2_655 .
C17 Zr C1 N1 52.3(3) . .
C15 Zr C1 N1 99.8(2) . .
C15 Zr C1 N1 -83.5(2) 2_655 .
C18 Zr C1 N1 -62.3(3) 2_655 .
C18 Zr C1 N1 80.5(3) . .
C1 N1 C3 C4 161.53(11) . .
C8 N1 C3 C4 -61.72(13) . .
N1 C3 C4 C5 57.07(14) . .
C3 C4 C5 C6 -174.91(11) . .
C3 C4 C5 C7 -51.37(14) . .
C6 C5 C7 C8 174.81(12) . .
C4 C5 C7 C8 50.67(15) . .
C1 N1 C8 C7 -161.55(11) . .
C3 N1 C8 C7 61.19(13) . .
C5 C7 C8 N1 -55.68(14) . .
C1 Zr C15 C16 -86.31(8) . .
C1 Zr C15 C16 -122.32(8) 2_655 .
C16 Zr C15 C16 169.16(11) 2_655 .
C19 Zr C15 C16 21.87(14) 2_655 .
C19 Zr C15 C16 115.10(11) . .
C17 Zr C15 C16 119.89(8) 2_655 .
C17 Zr C15 C16 37.85(7) . .
C15 Zr C15 C16 -104.21(7) 2_655 .
C18 Zr C15 C16 73.34(9) 2_655 .
C18 Zr C15 C16 77.86(8) . .
C1 Zr C15 C19 158.59(8) . .
C1 Zr C15 C19 122.58(8) 2_655 .
C16 Zr C15 C19 54.06(11) 2_655 .
C16 Zr C15 C19 -115.10(11) . .
C19 Zr C15 C19 -93.23(15) 2_655 .
C17 Zr C15 C19 4.79(10) 2_655 .
C17 Zr C15 C19 -77.25(8) . .
C15 Zr C15 C19 140.69(7) 2_655 .
C18 Zr C15 C19 -41.77(10) 2_655 .
C18 Zr C15 C19 -37.24(7) . .
C1 Zr C15 C20 35.29(11) . .
C1 Zr C15 C20 -0.72(11) 2_655 .
C16 Zr C15 C20 -69.24(14) 2_655 .
C16 Zr C15 C20 121.60(15) . .
C19 Zr C15 C20 143.47(11) 2_655 .
C19 Zr C15 C20 -123.30(14) . .
C17 Zr C15 C20 -118.52(11) 2_655 .
C17 Zr C15 C20 159.45(13) . .
C15 Zr C15 C20 17.39(11) 2_655 .
C18 Zr C15 C20 -165.07(10) 2_655 .
C18 Zr C15 C20 -160.54(13) . .
C19 C15 C16 C17 -2.68(13) . .
C20 C15 C16 C17 174.19(12) . .
Zr C15 C16 C17 -68.16(8) . .
C19 C15 C16 C21 -175.47(12) . .
C20 C15 C16 C21 1.4(2) . .
Zr C15 C16 C21 119.05(12) . .
C19 C15 C16 Zr 65.48(8) . .
C20 C15 C16 Zr -117.65(12) . .
C1 Zr C16 C15 92.31(8) . .
C1 Zr C16 C15 57.68(8) 2_655 .
C16 Zr C16 C15 -104.91(7) 2_655 .
C19 Zr C16 C15 -169.16(7) 2_655 .
C19 Zr C16 C15 -36.91(7) . .
C17 Zr C16 C15 -97.17(9) 2_655 .
C17 Zr C16 C15 -113.84(11) . .
C15 Zr C16 C15 159.40(11) 2_655 .
C18 Zr C16 C15 -130.88(7) 2_655 .
C18 Zr C16 C15 -77.17(8) . .
C1 Zr C16 C17 -153.85(7) . .
C1 Zr C16 C17 171.52(7) 2_655 .
C16 Zr C16 C17 8.92(7) 2_655 .
C19 Zr C16 C17 -55.32(8) 2_655 .
C19 Zr C16 C17 76.93(8) . .
C17 Zr C16 C17 16.67(12) 2_655 .
C15 Zr C16 C17 113.84(11) . .
C15 Zr C16 C17 -86.76(10) 2_655 .
C18 Zr C16 C17 -17.04(9) 2_655 .
C18 Zr C16 C17 36.66(7) . .
C1 Zr C16 C21 -32.38(10) . .
C1 Zr C16 C21 -67.00(10) 2_655 .
C16 Zr C16 C21 130.40(10) 2_655 .
C19 Zr C16 C21 66.16(11) 2_655 .
C19 Zr C16 C21 -161.60(12) . .
C17 Zr C16 C21 138.15(9) 2_655 .
C17 Zr C16 C21 121.48(13) . .
C15 Zr C16 C21 -124.69(14) . .
C15 Zr C16 C21 34.72(14) 2_655 .
C18 Zr C16 C21 104.43(10) 2_655 .
C18 Zr C16 C21 158.14(12) . .
C15 C16 C17 C18 0.64(13) . .
C21 C16 C17 C18 173.66(11) . .
Zr C16 C17 C18 -67.66(8) . .
C15 C16 C17 C22 -171.55(11) . .
C21 C16 C17 C22 1.47(19) . .
Zr C16 C17 C22 120.16(11) . .
C15 C16 C17 Zr 68.29(8) . .
C21 C16 C17 Zr -118.68(12) . .
C1 Zr C17 C18 143.96(7) . .
C1 Zr C17 C18 103.61(8) 2_655 .
C16 Zr C17 C18 -63.83(10) 2_655 .
C16 Zr C17 C18 114.72(10) . .
C19 Zr C17 C18 -109.49(7) 2_655 .
C19 Zr C17 C18 36.78(7) . .
C17 Zr C17 C18 -54.38(6) 2_655 .
C15 Zr C17 C18 77.28(8) . .
C15 Zr C17 C18 -112.10(8) 2_655 .
C18 Zr C17 C18 -79.74(9) 2_655 .
C1 Zr C17 C16 29.24(8) . .
C1 Zr C17 C16 -11.12(9) 2_655 .
C16 Zr C17 C16 -178.554(18) 2_655 .
C19 Zr C17 C16 135.79(7) 2_655 .
C19 Zr C17 C16 -77.95(8) . .
C17 Zr C17 C16 -169.10(8) 2_655 .
C15 Zr C17 C16 -37.45(7) . .
C15 Zr C17 C16 133.17(7) 2_655 .
C18 Zr C17 C16 165.54(7) 2_655 .
C18 Zr C17 C16 -114.72(10) . .
C1 Zr C17 C22 -89.98(11) . .
C1 Zr C17 C22 -130.33(10) 2_655 .
C16 Zr C17 C22 62.23(13) 2_655 .
C16 Zr C17 C22 -119.21(13) . .
C19 Zr C17 C22 16.57(11) 2_655 .
C19 Zr C17 C22 162.84(12) . .
C17 Zr C17 C22 71.69(10) 2_655 .
C15 Zr C17 C22 -156.66(12) . .
C15 Zr C17 C22 13.96(13) 2_655 .
C18 Zr C17 C22 46.32(10) 2_655 .
C18 Zr C17 C22 126.06(14) . .
C16 C17 C18 C19 1.65(13) . .
C22 C17 C18 C19 173.41(12) . .
Zr C17 C18 C19 -64.16(8) . .
C16 C17 C18 C23 -168.52(12) . .
C22 C17 C18 C23 3.2(2) . .
Zr C17 C18 C23 125.68(12) . .
C16 C17 C18 Zr 65.81(8) . .
C22 C17 C18 Zr -122.43(12) . .
C1 Zr C18 C17 -53.64(10) . .
C1 Zr C18 C17 -104.78(8) 2_655 .
C16 Zr C18 C17 139.28(7) 2_655 .
C16 Zr C18 C17 -37.56(7) . .
C19 Zr C18 C17 80.10(8) 2_655 .
C19 Zr C18 C17 -115.52(11) . .
C17 Zr C18 C17 130.21(7) 2_655 .
C15 Zr C18 C17 -78.12(8) . .
C15 Zr C18 C17 102.45(8) 2_655 .
C18 Zr C18 C17 98.82(8) 2_655 .
C1 Zr C18 C19 61.88(10) . .
C1 Zr C18 C19 10.74(10) 2_655 .
C16 Zr C18 C19 -105.20(8) 2_655 .
C16 Zr C18 C19 77.96(8) . .
C19 Zr C18 C19 -164.37(5) 2_655 .
C17 Zr C18 C19 -114.27(8) 2_655 .
C17 Zr C18 C19 115.52(11) . .
C15 Zr C18 C19 37.40(7) . .
C15 Zr C18 C19 -142.02(8) 2_655 .
C18 Zr C18 C19 -145.66(9) 2_655 .
C1 Zr C18 C23 -178.52(10) . .
C1 Zr C18 C23 130.34(11) 2_655 .
C16 Zr C18 C23 14.40(13) 2_655 .
C16 Zr C18 C23 -162.44(13) . .
C19 Zr C18 C23 -44.78(12) 2_655 .
C19 Zr C18 C23 119.60(14) . .
C17 Zr C18 C23 5.33(11) 2_655 .
C17 Zr C18 C23 -124.88(15) . .
C15 Zr C18 C23 157.00(13) . .
C15 Zr C18 C23 -22.42(14) 2_655 .
C18 Zr C18 C23 -26.06(9) 2_655 .
C16 C15 C19 C18 3.73(13) . .
C20 C15 C19 C18 -173.09(12) . .
Zr C15 C19 C18 68.88(8) . .
C16 C15 C19 C24 176.69(12) . .
C20 C15 C19 C24 -0.1(2) . .
Zr C15 C19 C24 -118.16(12) . .
C16 C15 C19 Zr -65.15(8) . .
C20 C15 C19 Zr 118.03(13) . .
C17 C18 C19 C15 -3.33(13) . .
C23 C18 C19 C15 167.28(11) . .
Zr C18 C19 C15 -67.99(8) . .
C17 C18 C19 C24 -176.44(11) . .
C23 C18 C19 C24 -5.83(19) . .
Zr C18 C19 C24 118.90(12) . .
C17 C18 C19 Zr 64.65(8) . .
C23 C18 C19 Zr -124.73(11) . .
C1 Zr C19 C15 -24.47(9) . .
C1 Zr C19 C15 -57.45(8) 2_655 .
C16 Zr C19 C15 -149.55(7) 2_655 .
C16 Zr C19 C15 36.94(7) . .
C19 Zr C19 C15 138.07(7) 2_655 .
C17 Zr C19 C15 -176.52(7) 2_655 .
C17 Zr C19 C15 77.85(8) . .
C15 Zr C19 C15 -163.44(10) 2_655 .
C18 Zr C19 C15 151.32(7) 2_655 .
C18 Zr C19 C15 114.31(11) . .
C1 Zr C19 C18 -138.78(7) . .
C1 Zr C19 C18 -171.76(7) 2_655 .
C16 Zr C19 C18 96.14(8) 2_655 .
C16 Zr C19 C18 -77.37(8) . .
C19 Zr C19 C18 23.76(6) 2_655 .
C17 Zr C19 C18 69.16(8) 2_655 .
C17 Zr C19 C18 -36.46(7) . .
C15 Zr C19 C18 -114.31(11) . .
C15 Zr C19 C18 82.25(12) 2_655 .
C18 Zr C19 C18 37.01(10) 2_655 .
C1 Zr C19 C24 99.05(12) . .
C1 Zr C19 C24 66.07(12) 2_655 .
C16 Zr C19 C24 -26.03(13) 2_655 .
C16 Zr C19 C24 160.45(13) . .
C19 Zr C19 C24 -98.42(11) 2_655 .
C17 Zr C19 C24 -53.01(12) 2_655 .
C17 Zr C19 C24 -158.63(13) . .
C15 Zr C19 C24 123.52(15) . .
C15 Zr C19 C24 -39.93(17) 2_655 .
C18 Zr C19 C24 -85.17(12) 2_655 .
C18 Zr C19 C24 -122.17(15) . .
