#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:32:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179924 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/19/7021901.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_7021901
loop_
_publ_author_name
'Bender, Georg'
'Kehr, Gerald'
'Daniliuc, Constantin G.'
'Wibbeling, Birgit'
'Erker, Gerhard'
_publ_section_title
;
 Formation and structural characterization of a five-membered
 zirconacycloallenoid.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14673
_journal_page_last               14676
_journal_paper_doi               10.1039/c3dt51497h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C54 H62 Cl4 N2 Zr2'
_chemical_formula_weight         1063.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.1130(10)
_cell_angle_beta                 93.6850(10)
_cell_angle_gamma                99.5410(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7664(2)
_cell_length_b                   15.5494(3)
_cell_length_c                   18.6857(6)
_cell_measurement_reflns_used    6368
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     2488.84(11)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.079
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23389
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_correction_T_min  0.9359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         8603
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+15.2444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                6393
_reflns_number_total             8603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51497h.txt
_cod_data_source_block           erk7052
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021901
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 0.93077(7) 0.02946(4) 0.09128(3) 0.03151(17) Uani 1 1 d . . .
N1A N 1.0697(6) 0.0831(3) 0.0040(3) 0.0337(12) Uani 1 1 d . . .
C1A C 1.1434(8) 0.2170(4) 0.0867(4) 0.0421(16) Uani 1 1 d . . .
C2A C 1.0307(8) 0.1826(5) 0.1263(4) 0.0418(16) Uani 1 1 d . . .
C3A C 0.9778(8) 0.2264(5) 0.1914(4) 0.0429(17) Uani 1 1 d . . .
H3A H 1.0005 0.2055 0.2356 0.052 Uiso 1 1 calc R . .
C4A C 0.9001(8) 0.2935(5) 0.1928(4) 0.0457(17) Uani 1 1 d . . .
H4A H 0.8884 0.3176 0.1491 0.055 Uiso 1 1 calc R . .
C5A C 1.2757(9) 0.2963(5) 0.1122(4) 0.056(2) Uani 1 1 d . . .
C6A C 1.2969(11) 0.3169(7) 0.1951(5) 0.084(3) Uani 1 1 d . . .
H6A1 H 1.3118 0.2643 0.2163 0.126 Uiso 1 1 calc R . .
H6A2 H 1.2052 0.3369 0.2124 0.126 Uiso 1 1 calc R . .
H6A3 H 1.3869 0.3625 0.2088 0.126 Uiso 1 1 calc R . .
C7A C 1.2516(14) 0.3804(6) 0.0824(7) 0.104(4) Uani 1 1 d . . .
H7A1 H 1.1578 0.3980 0.0993 0.157 Uiso 1 1 calc R . .
H7A2 H 1.2417 0.3706 0.0300 0.157 Uiso 1 1 calc R . .
H7A3 H 1.3398 0.4263 0.0986 0.157 Uiso 1 1 calc R . .
C8A C 1.4319(11) 0.2716(8) 0.0935(6) 0.100(4) Uani 1 1 d . . .
H8A1 H 1.5153 0.3190 0.1133 0.150 Uiso 1 1 calc R . .
H8A2 H 1.4338 0.2619 0.0415 0.150 Uiso 1 1 calc R . .
H8A3 H 1.4454 0.2184 0.1141 0.150 Uiso 1 1 calc R . .
C9A C 1.1405(7) 0.1632(4) 0.0150(4) 0.0373(15) Uani 1 1 d . . .
C10A C 1.2102(9) 0.2083(5) -0.0468(4) 0.0507(19) Uani 1 1 d . . .
H10A H 1.1735 0.1724 -0.0923 0.076 Uiso 1 1 calc R . .
H10B H 1.3225 0.2158 -0.0403 0.076 Uiso 1 1 calc R . .
H10C H 1.1789 0.2652 -0.0471 0.076 Uiso 1 1 calc R . .
C11A C 0.9951(8) 0.0174(5) 0.2251(4) 0.0445(17) Uani 1 1 d . . .
H11A H 0.9345 0.0419 0.2588 0.053 Uiso 1 1 calc R . .
C12A C 1.1324(8) 0.0595(5) 0.2012(3) 0.0427(17) Uani 1 1 d . . .
H12A H 1.1797 0.1180 0.2166 0.051 Uiso 1 1 calc R . .
C13A C 1.1891(8) 0.0020(5) 0.1512(3) 0.0428(17) Uani 1 1 d . . .
H13A H 1.2791 0.0144 0.1267 0.051 Uiso 1 1 calc R . .
C14A C 1.0846(9) -0.0783(5) 0.1446(4) 0.0453(17) Uani 1 1 d . . .
H14A H 1.0941 -0.1296 0.1150 0.054 Uiso 1 1 calc R . .
C15A C 0.9642(8) -0.0693(5) 0.1893(4) 0.0448(17) Uani 1 1 d . . .
H15A H 0.8788 -0.1128 0.1945 0.054 Uiso 1 1 calc R . .
C16A C 0.6848(7) 0.0687(5) 0.1415(4) 0.0444(17) Uani 1 1 d . . .
H16A H 0.6893 0.0895 0.1909 0.053 Uiso 1 1 calc R . .
C17A C 0.6473(8) -0.0190(5) 0.1111(4) 0.0500(19) Uani 1 1 d . . .
H17A H 0.6222 -0.0678 0.1365 0.060 Uiso 1 1 calc R . .
C18A C 0.6533(7) -0.0220(5) 0.0369(4) 0.0412(17) Uani 1 1 d . . .
H18A H 0.6321 -0.0728 0.0033 0.049 Uiso 1 1 calc R . .
C19A C 0.6970(7) 0.0649(5) 0.0209(4) 0.0392(16) Uani 1 1 d . . .
H19A H 0.7117 0.0823 -0.0252 0.047 Uiso 1 1 calc R . .
C20A C 0.7143(7) 0.1195(5) 0.0853(4) 0.0428(17) Uani 1 1 d . . .
H20A H 0.7416 0.1811 0.0903 0.051 Uiso 1 1 calc R . .
C21A C 0.8311(8) 0.3338(5) 0.2541(4) 0.0459(17) Uani 1 1 d . . .
C22A C 0.8330(10) 0.3036(5) 0.3218(4) 0.057(2) Uani 1 1 d . . .
H22A H 0.8761 0.2533 0.3287 0.068 Uiso 1 1 calc R . .
C23A C 0.7723(11) 0.3467(6) 0.3787(5) 0.068(2) Uani 1 1 d . . .
H23A H 0.7770 0.3262 0.4242 0.082 Uiso 1 1 calc R . .
C24A C 0.7052(10) 0.4188(6) 0.3701(5) 0.065(2) Uani 1 1 d . . .
H24A H 0.6630 0.4472 0.4090 0.078 Uiso 1 1 calc R . .
C25A C 0.7005(9) 0.4492(5) 0.3030(5) 0.059(2) Uani 1 1 d . . .
H25A H 0.6543 0.4984 0.2961 0.071 Uiso 1 1 calc R . .
C26A C 0.7635(9) 0.4071(5) 0.2465(4) 0.0509(18) Uani 1 1 d . . .
H26A H 0.7606 0.4287 0.2015 0.061 Uiso 1 1 calc R . .
Zr2 Zr 0.47224(7) 0.92972(4) 0.41079(3) 0.03378(18) Uani 1 1 d . . .
N1B N 0.5888(6) 0.9456(3) 0.5233(3) 0.0353(12) Uani 1 1 d . . .
C1B C 0.6703(8) 0.8062(4) 0.4903(4) 0.0383(15) Uani 1 1 d . . .
C2B C 0.6189(7) 0.8136(4) 0.4215(4) 0.0397(16) Uani 1 1 d . . .
C3B C 0.6335(9) 0.7548(4) 0.3572(4) 0.0431(17) Uani 1 1 d . . .
H3B H 0.5415 0.7198 0.3349 0.052 Uiso 1 1 calc R . .
C4B C 0.7652(3) 0.74548(18) 0.32631(15) 0.0474(18) Uani 1 1 d . . .
H4B H 0.8586 0.7760 0.3509 0.057 Uiso 1 1 calc R . .
C5B C 0.7145(3) 0.72185(18) 0.51863(15) 0.0433(16) Uani 1 1 d R . .
C6B C 0.6644(3) 0.71142(18) 0.59539(15) 0.077(3) Uani 1 1 d R . .
H6B1 H 0.6847 0.6557 0.6091 0.116 Uiso 1 1 calc R . .
H6B2 H 0.5543 0.7130 0.5961 0.116 Uiso 1 1 calc R . .
H6B3 H 0.7226 0.7590 0.6292 0.116 Uiso 1 1 calc R . .
C7B C 0.6246(3) 0.63944(18) 0.47165(15) 0.086(3) Uani 1 1 d R . .
H7B1 H 0.6357 0.6458 0.4211 0.129 Uiso 1 1 calc R . .
H7B2 H 0.5156 0.6324 0.4804 0.129 Uiso 1 1 calc R . .
H7B3 H 0.6658 0.5882 0.4838 0.129 Uiso 1 1 calc R . .
C8B C 0.8880(3) 0.72073(18) 0.51801(15) 0.080(3) Uani 1 1 d R . .
H8B1 H 0.9077 0.6624 0.5247 0.120 Uiso 1 1 calc R . .
H8B2 H 0.9439 0.7628 0.5568 0.120 Uiso 1 1 calc R . .
H8B3 H 0.9229 0.7362 0.4721 0.120 Uiso 1 1 calc R . .
C9B C 0.6718(3) 0.88871(18) 0.54034(15) 0.0378(15) Uani 1 1 d R . .
C10B C 0.7831(3) 0.90583(18) 0.60656(15) 0.062(2) Uani 1 1 d R . .
H10D H 0.8355 0.9665 0.6121 0.093 Uiso 1 1 calc R . .
H10E H 0.8592 0.8673 0.6019 0.093 Uiso 1 1 calc R . .
H10F H 0.7268 0.8948 0.6486 0.093 Uiso 1 1 calc R . .
C11B C 0.5717(3) 1.06417(18) 0.34568(15) 0.060(2) Uani 1 1 d R . .
H11B H 0.5377 1.1175 0.3586 0.072 Uiso 1 1 calc R . .
C12B C 0.5006(11) 0.9961(6) 0.2925(4) 0.063(2) Uani 1 1 d . . .
H12B H 0.4099 0.9966 0.2629 0.075 Uiso 1 1 calc R . .
C13B C 0.5856(10) 0.9278(5) 0.2905(4) 0.055(2) Uani 1 1 d . . .
H13B H 0.5606 0.8740 0.2606 0.067 Uiso 1 1 calc R . .
C14B C 0.7130(9) 0.9529(5) 0.3403(4) 0.0511(19) Uani 1 1 d . . .
H14B H 0.7918 0.9202 0.3491 0.061 Uiso 1 1 calc R . .
C15B C 0.7038(9) 1.0366(5) 0.3756(4) 0.052(2) Uani 1 1 d . . .
H15B H 0.7743 1.0685 0.4129 0.062 Uiso 1 1 calc R . .
C16B C 0.2735(9) 0.8089(5) 0.3375(4) 0.0531(19) Uani 1 1 d . . .
H16B H 0.2991 0.7878 0.2915 0.064 Uiso 1 1 calc R . .
C17B C 0.3049(8) 0.7751(5) 0.4022(4) 0.0480(18) Uani 1 1 d . . .
H17B H 0.3523 0.7258 0.4070 0.058 Uiso 1 1 calc R . .
C18B C 0.2545(8) 0.8264(5) 0.4580(4) 0.0504(19) Uani 1 1 d . . .
H18B H 0.2663 0.8197 0.5074 0.060 Uiso 1 1 calc R . .
C19B C 0.1824(8) 0.8904(5) 0.4280(4) 0.0514(19) Uani 1 1 d . . .
H19B H 0.1337 0.9323 0.4533 0.062 Uiso 1 1 calc R . .
C20B C 0.1968(9) 0.8799(6) 0.3537(4) 0.058(2) Uani 1 1 d . . .
H20B H 0.1612 0.9147 0.3202 0.069 Uiso 1 1 calc R . .
C21B C 0.7767(10) 0.6926(5) 0.2585(4) 0.0502(19) Uani 1 1 d . . .
C22B C 0.6510(11) 0.6579(6) 0.2097(4) 0.065(2) Uani 1 1 d . . .
H22B H 0.5523 0.6702 0.2192 0.078 Uiso 1 1 calc R . .
C23B C 0.6677(15) 0.6047(7) 0.1462(5) 0.084(3) Uani 1 1 d . . .
H23B H 0.5812 0.5816 0.1133 0.100 Uiso 1 1 calc R . .
C24B C 0.8118(17) 0.5867(6) 0.1327(5) 0.083(3) Uani 1 1 d . . .
H24B H 0.8240 0.5503 0.0907 0.100 Uiso 1 1 calc R . .
C25B C 0.9350(14) 0.6207(7) 0.1790(6) 0.080(3) Uani 1 1 d . . .
H25B H 1.0332 0.6080 0.1692 0.096 Uiso 1 1 calc R . .
C26B C 0.9198(11) 0.6740(6) 0.2411(5) 0.071(3) Uani 1 1 d . . .
H26B H 1.0085 0.6983 0.2722 0.085 Uiso 1 1 calc R . .
C30 C 0.694(8) 0.343(3) -0.070(4) 0.18(4) Uani 0.189(18) 1 d PDU A 1
H30A H 0.7212 0.3814 -0.1073 0.210 Uiso 0.189(18) 1 calc PR A 1
H30B H 0.6029 0.3610 -0.0481 0.210 Uiso 0.189(18) 1 calc PR A 1
Cl1 Cl 0.647(3) 0.2367(17) -0.1083(14) 0.059(5) Uani 0.189(18) 1 d PDU A 1
Cl2 Cl 0.845(4) 0.358(3) -0.0051(15) 0.155(12) Uani 0.189(18) 1 d PDU A 1
C30A C 0.805(2) 0.2954(8) -0.0412(8) 0.112(6) Uani 0.811(18) 1 d PDU A 2
H30C H 0.7928 0.2639 0.0013 0.134 Uiso 0.811(18) 1 calc PR A 2
H30D H 0.9055 0.2889 -0.0591 0.134 Uiso 0.811(18) 1 calc PR A 2
Cl1A Cl 0.6598(12) 0.2492(6) -0.1069(6) 0.137(4) Uani 0.811(18) 1 d PDU A 2
Cl2A Cl 0.8024(9) 0.4034(5) -0.0170(4) 0.167(3) Uani 0.811(18) 1 d PDU A 2
C31 C 0.122(2) 0.5191(14) 0.3389(8) 0.110(6) Uani 0.82(2) 1 d PDU B 1
H31A H 0.0458 0.5530 0.3216 0.132 Uiso 0.82(2) 1 calc PR B 1
H31B H 0.0812 0.4566 0.3246 0.132 Uiso 0.82(2) 1 calc PR B 1
Cl3 Cl 0.1504(10) 0.5387(4) 0.4319(3) 0.108(2) Uani 0.82(2) 1 d PDU B 1
Cl4 Cl 0.2936(10) 0.5475(6) 0.2991(6) 0.119(3) Uani 0.82(2) 1 d PDU B 1
C31A C 0.154(13) 0.495(3) 0.339(4) 0.107(12) Uani 0.18(2) 1 d PDU B 2
H31C H 0.0631 0.4545 0.3144 0.128 Uiso 0.18(2) 1 calc PR B 2
H31D H 0.2255 0.4593 0.3584 0.128 Uiso 0.18(2) 1 calc PR B 2
Cl3A Cl 0.095(4) 0.559(2) 0.409(2) 0.122(10) Uani 0.18(2) 1 d PDU B 2
Cl4A Cl 0.244(4) 0.556(2) 0.2766(18) 0.099(9) Uani 0.18(2) 1 d PDU B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1A Zr1 N1A 70.3(2) . 2_755
N1A Zr1 C2A 70.8(2) . .
N1A Zr1 C2A 141.1(2) 2_755 .
N1A Zr1 C19A 86.2(2) . .
N1A Zr1 C19A 86.0(2) 2_755 .
C2A Zr1 C19A 91.5(2) . .
N1A Zr1 C17A 137.7(2) . .
N1A Zr1 C17A 93.9(2) 2_755 .
C2A Zr1 C17A 115.2(2) . .
C19A Zr1 C17A 52.9(2) . .
N1A Zr1 C18A 107.3(2) . .
N1A Zr1 C18A 71.6(2) 2_755 .
C2A Zr1 C18A 121.1(2) . .
C19A Zr1 C18A 32.3(2) . .
C17A Zr1 C18A 31.7(2) . .
N1A Zr1 C20A 99.3(2) . .
N1A Zr1 C20A 117.5(2) 2_755 .
C2A Zr1 C20A 69.3(2) . .
C19A Zr1 C20A 31.6(2) . .
C17A Zr1 C20A 52.6(2) . .
C18A Zr1 C20A 52.6(2) . .
N1A Zr1 C15A 137.0(2) . .
N1A Zr1 C15A 93.9(2) 2_755 .
C2A Zr1 C15A 114.8(2) . .
C19A Zr1 C15A 133.8(2) . .
C17A Zr1 C15A 81.1(2) . .
C18A Zr1 C15A 104.6(2) . .
C20A Zr1 C15A 123.1(2) . .
N1A Zr1 C16A 131.0(2) . .
N1A Zr1 C16A 123.5(2) 2_755 .
C2A Zr1 C16A 83.4(2) . .
C19A Zr1 C16A 52.8(2) . .
C17A Zr1 C16A 31.9(2) . .
C18A Zr1 C16A 52.7(2) . .
C20A Zr1 C16A 31.8(2) . .
C15A Zr1 C16A 91.4(2) . .
N1A Zr1 C14A 105.6(2) . .
N1A Zr1 C14A 75.0(2) 2_755 .
C2A Zr1 C14A 116.0(2) . .
C19A Zr1 C14A 152.2(2) . .
C17A Zr1 C14A 107.7(2) . .
C18A Zr1 C14A 120.5(2) . .
C20A Zr1 C14A 155.0(2) . .
C15A Zr1 C14A 31.9(2) . .
C16A Zr1 C14A 123.2(2) . .
N1A Zr1 C11A 133.8(2) . .
N1A Zr1 C11A 125.0(2) 2_755 .
C2A Zr1 C11A 83.4(2) . .
C19A Zr1 C11A 133.4(2) . .
C17A Zr1 C11A 87.8(2) . .
C18A Zr1 C11A 118.9(2) . .
C20A Zr1 C11A 106.7(2) . .
C15A Zr1 C11A 32.2(2) . .
C16A Zr1 C11A 80.6(2) . .
C14A Zr1 C11A 52.6(2) . .
N1A Zr1 C12A 102.2(2) . .
N1A Zr1 C12A 122.9(2) 2_755 .
C2A Zr1 C12A 66.2(2) . .
C19A Zr1 C12A 151.1(2) . .
C17A Zr1 C12A 118.8(2) . .
C18A Zr1 C12A 150.3(2) . .
C20A Zr1 C12A 119.6(2) . .
C15A Zr1 C12A 52.5(2) . .
C16A Zr1 C12A 104.2(2) . .
C14A Zr1 C12A 51.9(2) . .
C11A Zr1 C12A 31.5(2) . .
C9A N1A Zr1 118.3(4) . .
C9A N1A Zr1 131.8(4) . 2_755
Zr1 N1A Zr1 109.7(2) . 2_755
C2A C1A C9A 112.0(6) . .
C2A C1A C5A 126.3(6) . .
C9A C1A C5A 121.4(6) . .
C1A C2A C3A 126.7(6) . .
C1A C2A Zr1 114.4(5) . .
C3A C2A Zr1 118.6(5) . .
C4A C3A C2A 125.2(7) . .
C4A C3A H3A 117.4 . .
C2A C3A H3A 117.4 . .
C3A C4A C21A 127.7(7) . .
C3A C4A H4A 116.2 . .
C21A C4A H4A 116.2 . .
C7A C5A C8A 111.1(9) . .
C7A C5A C6A 107.0(8) . .
C8A C5A C6A 102.9(8) . .
C7A C5A C1A 113.7(7) . .
C8A C5A C1A 109.3(7) . .
C6A C5A C1A 112.3(6) . .
C5A C6A H6A1 109.5 . .
C5A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
C5A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C5A C7A H7A1 109.5 . .
C5A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C5A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C5A C8A H8A1 109.5 . .
C5A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C5A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
N1A C9A C1A 121.0(6) . .
N1A C9A C10A 120.5(6) . .
C1A C9A C10A 118.3(6) . .
C9A C10A H10A 109.5 . .
C9A C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
C9A C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C12A C11A C15A 107.3(7) . .
C12A C11A Zr1 74.7(4) . .
C15A C11A Zr1 73.2(4) . .
C12A C11A H11A 126.4 . .
C15A C11A H11A 126.4 . .
Zr1 C11A H11A 117.8 . .
C11A C12A C13A 109.9(7) . .
C11A C12A Zr1 73.8(4) . .
C13A C12A Zr1 74.6(4) . .
C11A C12A H12A 125.1 . .
C13A C12A H12A 125.1 . .
Zr1 C12A H12A 118.3 . .
C12A C13A C14A 106.5(6) . .
C12A C13A Zr1 74.0(4) . .
C14A C13A Zr1 73.3(4) . .
C12A C13A H13A 126.8 . .
C14A C13A H13A 126.8 . .
Zr1 C13A H13A 118.1 . .
C15A C14A C13A 109.0(7) . .
C15A C14A Zr1 73.5(4) . .
C13A C14A Zr1 74.9(4) . .
C15A C14A H14A 125.5 . .
C13A C14A H14A 125.5 . .
Zr1 C14A H14A 118.0 . .
C14A C15A C11A 107.4(7) . .
C14A C15A Zr1 74.6(4) . .
C11A C15A Zr1 74.6(4) . .
C14A C15A H15A 126.3 . .
C11A C15A H15A 126.3 . .
Zr1 C15A H15A 116.6 . .
C20A C16A C17A 107.3(7) . .
C20A C16A Zr1 74.0(4) . .
C17A C16A Zr1 73.7(4) . .
C20A C16A H16A 126.3 . .
C17A C16A H16A 126.3 . .
Zr1 C16A H16A 118.0 . .
C18A C17A C16A 108.4(7) . .
C18A C17A Zr1 74.3(4) . .
C16A C17A Zr1 74.3(4) . .
C18A C17A H17A 125.8 . .
C16A C17A H17A 125.8 . .
Zr1 C17A H17A 117.6 . .
C17A C18A C19A 107.8(6) . .
C17A C18A Zr1 74.1(4) . .
C19A C18A Zr1 73.6(3) . .
C17A C18A H18A 126.1 . .
C19A C18A H18A 126.1 . .
Zr1 C18A H18A 118.2 . .
C20A C19A C18A 107.5(6) . .
C20A C19A Zr1 74.6(4) . .
C18A C19A Zr1 74.1(4) . .
C20A C19A H19A 126.3 . .
C18A C19A H19A 126.3 . .
Zr1 C19A H19A 117.1 . .
C19A C20A C16A 108.9(7) . .
C19A C20A Zr1 73.8(4) . .
C16A C20A Zr1 74.2(4) . .
C19A C20A H20A 125.5 . .
C16A C20A H20A 125.5 . .
Zr1 C20A H20A 118.3 . .
C26A C21A C22A 117.3(7) . .
C26A C21A C4A 119.4(7) . .
C22A C21A C4A 123.2(7) . .
C23A C22A C21A 120.7(8) . .
C23A C22A H22A 119.7 . .
C21A C22A H22A 119.7 . .
C24A C23A C22A 121.1(9) . .
C24A C23A H23A 119.4 . .
C22A C23A H23A 119.4 . .
C23A C24A C25A 119.1(8) . .
C23A C24A H24A 120.5 . .
C25A C24A H24A 120.5 . .
C26A C25A C24A 119.8(8) . .
C26A C25A H25A 120.1 . .
C24A C25A H25A 120.1 . .
C25A C26A C21A 122.0(8) . .
C25A C26A H26A 119.0 . .
C21A C26A H26A 119.0 . .
N1B Zr2 N1B 70.7(2) . 2_676
N1B Zr2 C2B 71.0(2) . .
N1B Zr2 C2B 141.7(2) 2_676 .
N1B Zr2 C13B 130.5(2) . .
N1B Zr2 C13B 124.9(2) 2_676 .
C2B Zr2 C13B 81.2(2) . .
N1B Zr2 C20B 135.6(2) . .
N1B Zr2 C20B 93.3(2) 2_676 .
C2B Zr2 C20B 114.7(3) . .
C13B Zr2 C20B 93.0(3) . .
N1B Zr2 C12B 140.0(3) . .
N1B Zr2 C12B 95.9(2) 2_676 .
C2B Zr2 C12B 113.1(3) . .
C13B Zr2 C12B 32.0(3) . .
C20B Zr2 C12B 81.0(3) . .
N1B Zr2 C16B 133.6(2) . .
N1B Zr2 C16B 124.5(2) 2_676 .
C2B Zr2 C16B 83.7(2) . .
C13B Zr2 C16B 80.2(3) . .
C20B Zr2 C16B 32.0(3) . .
C12B Zr2 C16B 85.5(3) . .
N1B Zr2 C18B 86.0(2) . .
N1B Zr2 C18B 93.1(2) 2_676 .
C2B Zr2 C18B 84.9(2) . .
C13B Zr2 C18B 132.0(3) . .
C20B Zr2 C18B 52.7(3) . .
C12B Zr2 C18B 133.3(3) . .
C16B Zr2 C18B 52.6(3) . .
N1B Zr2 C14B 99.2(2) . .
N1B Zr2 C14B 116.7(2) 2_676 .
C2B Zr2 C14B 69.2(2) . .
C13B Zr2 C14B 31.6(2) . .
C20B Zr2 C14B 124.6(3) . .
C12B Zr2 C14B 52.2(3) . .
C16B Zr2 C14B 107.5(3) . .
C18B Zr2 C14B 149.9(3) . .
N1B Zr2 C19B 104.2(2) . .
N1B Zr2 C19B 75.0(2) 2_676 .
C2B Zr2 C19B 115.5(2) . .
C13B Zr2 C19B 124.8(3) . .
C20B Zr2 C19B 31.8(2) . .
C12B Zr2 C19B 108.4(3) . .
C16B Zr2 C19B 52.8(3) . .
C18B Zr2 C19B 32.0(2) . .
C14B Zr2 C19B 156.4(3) . .
N1B Zr2 C15B 88.5(2) . .
N1B Zr2 C15B 84.7(2) 2_676 .
C2B Zr2 C15B 93.7(2) . .
C13B Zr2 C15B 52.7(3) . .
C20B Zr2 C15B 132.3(3) . .
C12B Zr2 C15B 52.1(3) . .
C16B Zr2 C15B 132.5(2) . .
C18B Zr2 C15B 174.5(3) . .
C14B Zr2 C15B 32.0(2) . .
C19B Zr2 C15B 150.5(3) . .
N1B Zr2 C17B 102.0(2) . .
N1B Zr2 C17B 123.7(2) 2_676 .
C2B Zr2 C17B 65.8(2) . .
C13B Zr2 C17B 102.5(3) . .
C20B Zr2 C17B 52.3(3) . .
C12B Zr2 C17B 116.1(3) . .
C16B Zr2 C17B 31.6(2) . .
C18B Zr2 C17B 31.3(2) . .
C14B Zr2 C17B 119.6(2) . .
C19B Zr2 C17B 52.2(2) . .
C15B Zr2 C17B 151.5(2) . .
C9B N1B Zr2 118.6(3) . .
C9B N1B Zr2 132.1(3) . 2_676
Zr2 N1B Zr2 109.3(2) . 2_676
C2B C1B C9B 112.2(5) . .
C2B C1B C5B 126.2(6) . .
C9B C1B C5B 121.5(5) . .
C1B C2B C3B 126.5(6) . .
C1B C2B Zr2 114.3(5) . .
C3B C2B Zr2 119.0(5) . .
C4B C3B C2B 126.7(6) . .
C4B C3B H3B 116.6 . .
C2B C3B H3B 116.6 . .
C3B C4B C21B 126.2(5) . .
C3B C4B H4B 116.9 . .
C21B C4B H4B 116.9 . .
C8B C5B C7B 109.0 . .
C8B C5B C6B 109.4 . .
C7B C5B C6B 104.4 . .
C8B C5B C1B 111.8(3) . .
C7B C5B C1B 109.9(3) . .
C6B C5B C1B 112.1(3) . .
C5B C6B H6B1 109.5 . .
C5B C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
C5B C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C5B C7B H7B1 109.5 . .
C5B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C5B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C5B C8B H8B1 109.5 . .
C5B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C5B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
N1B C9B C10B 121.6(3) . .
N1B C9B C1B 120.4(4) . .
C10B C9B C1B 117.8(3) . .
C9B C10B H10D 109.5 . .
C9B C10B H10E 109.5 . .
H10D C10B H10E 109.5 . .
C9B C10B H10F 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
C15B C11B C12B 106.2(5) . .
C15B C11B Zr2 73.6(3) . .
C12B C11B Zr2 72.6(3) . .
C15B C11B H11B 126.9 . .
C12B C11B H11B 126.9 . .
Zr2 C11B H11B 119.0 . .
C13B C12B C11B 109.3(7) . .
C13B C12B Zr2 72.7(4) . .
C11B C12B Zr2 75.6(3) . .
C13B C12B H12B 125.4 . .
C11B C12B H12B 125.4 . .
Zr2 C12B H12B 118.1 . .
C14B C13B C12B 108.0(8) . .
C14B C13B Zr2 75.8(4) . .
C12B C13B Zr2 75.3(4) . .
C14B C13B H13B 126.0 . .
C12B C13B H13B 126.0 . .
Zr2 C13B H13B 115.1 . .
C13B C14B C15B 107.8(7) . .
C13B C14B Zr2 72.6(4) . .
C15B C14B Zr2 74.6(4) . .
C13B C14B H14B 126.1 . .
C15B C14B H14B 126.1 . .
Zr2 C14B H14B 118.7 . .
C11B C15B C14B 108.6(7) . .
C11B C15B Zr2 74.9(3) . .
C14B C15B Zr2 73.4(4) . .
C11B C15B H15B 125.7 . .
C14B C15B H15B 125.7 . .
Zr2 C15B H15B 117.9 . .
C17B C16B C20B 107.4(7) . .
C17B C16B Zr2 75.5(4) . .
C20B C16B Zr2 73.5(4) . .
C17B C16B H16B 126.3 . .
C20B C16B H16B 126.3 . .
Zr2 C16B H16B 116.8 . .
C18B C17B C16B 108.6(7) . .
C18B C17B Zr2 73.0(4) . .
C16B C17B Zr2 72.9(4) . .
C18B C17B H17B 125.7 . .
C16B C17B H17B 125.7 . .
Zr2 C17B H17B 120.2 . .
C17B C18B C19B 108.1(7) . .
C17B C18B Zr2 75.7(4) . .
C19B C18B Zr2 74.5(4) . .
C17B C18B H18B 125.9 . .
C19B C18B H18B 125.9 . .
Zr2 C18B H18B 116.1 . .
C20B C19B C18B 107.3(7) . .
C20B C19B Zr2 73.1(4) . .
C18B C19B Zr2 73.6(4) . .
C20B C19B H19B 126.3 . .
C18B C19B H19B 126.3 . .
Zr2 C19B H19B 118.9 . .
C19B C20B C16B 108.4(7) . .
C19B C20B Zr2 75.1(4) . .
C16B C20B Zr2 74.5(4) . .
C19B C20B H20B 125.8 . .
C16B C20B H20B 125.8 . .
Zr2 C20B H20B 116.7 . .
C22B C21B C26B 117.0(8) . .
C22B C21B C4B 123.6(7) . .
C26B C21B C4B 119.4(7) . .
C21B C22B C23B 121.3(10) . .
C21B C22B H22B 119.4 . .
C23B C22B H22B 119.4 . .
C24B C23B C22B 119.1(10) . .
C24B C23B H23B 120.4 . .
C22B C23B H23B 120.4 . .
C25B C24B C23B 120.3(10) . .
C25B C24B H24B 119.8 . .
C23B C24B H24B 119.8 . .
C24B C25B C26B 120.9(10) . .
C24B C25B H25B 119.6 . .
C26B C25B H25B 119.6 . .
C25B C26B C21B 121.4(10) . .
C25B C26B H26B 119.3 . .
C21B C26B H26B 119.3 . .
Cl2 C30 Cl1 112(2) . .
Cl2 C30 H30A 109.3 . .
Cl1 C30 H30A 109.3 . .
Cl2 C30 H30B 109.3 . .
Cl1 C30 H30B 109.3 . .
H30A C30 H30B 108.0 . .
Cl2A C30A Cl1A 112.1(10) . .
Cl2A C30A H30C 109.2 . .
Cl1A C30A H30C 109.2 . .
Cl2A C30A H30D 109.2 . .
Cl1A C30A H30D 109.2 . .
H30C C30A H30D 107.9 . .
Cl3 C31 Cl4 111.6(12) . .
Cl3 C31 H31A 109.3 . .
Cl4 C31 H31A 109.3 . .
Cl3 C31 H31B 109.3 . .
Cl4 C31 H31B 109.3 . .
H31A C31 H31B 108.0 . .
Cl3A C31A Cl4A 113(2) . .
Cl3A C31A H31C 109.1 . .
Cl4A C31A H31C 109.1 . .
Cl3A C31A H31D 109.1 . .
Cl4A C31A H31D 109.1 . .
H31C C31A H31D 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 N1A 2.247(5) .
Zr1 N1A 2.359(5) 2_755
Zr1 C2A 2.402(7) .
Zr1 C19A 2.532(6) .
Zr1 C17A 2.537(7) .
Zr1 C18A 2.540(6) .
Zr1 C20A 2.542(6) .
Zr1 C15A 2.545(7) .
Zr1 C16A 2.545(6) .
Zr1 C14A 2.559(7) .
Zr1 C11A 2.562(6) .
Zr1 C12A 2.573(6) .
N1A C9A 1.286(8) .
N1A Zr1 2.359(5) 2_755
C1A C2A 1.347(9) .
C1A C9A 1.498(9) .
C1A C5A 1.557(10) .
C2A C3A 1.468(9) .
C3A C4A 1.337(10) .
C3A H3A 0.9400 .
C4A C21A 1.461(10) .
C4A H4A 0.9400 .
C5A C7A 1.515(12) .
C5A C8A 1.533(12) .
C5A C6A 1.541(11) .
C6A H6A1 0.9700 .
C6A H6A2 0.9700 .
C6A H6A3 0.9700 .
C7A H7A1 0.9700 .
C7A H7A2 0.9700 .
C7A H7A3 0.9700 .
C8A H8A1 0.9700 .
C8A H8A2 0.9700 .
C8A H8A3 0.9700 .
C9A C10A 1.522(9) .
C10A H10A 0.9700 .
C10A H10B 0.9700 .
C10A H10C 0.9700 .
C11A C12A 1.396(9) .
C11A C15A 1.414(10) .
C11A H11A 0.9400 .
C12A C13A 1.396(10) .
C12A H12A 0.9400 .
C13A C14A 1.410(10) .
C13A H13A 0.9400 .
C14A C15A 1.403(10) .
C14A H14A 0.9400 .
C15A H15A 0.9400 .
C16A C20A 1.394(10) .
C16A C17A 1.398(10) .
C16A H16A 0.9400 .
C17A C18A 1.386(9) .
C17A H17A 0.9400 .
C18A C19A 1.410(10) .
C18A H18A 0.9400 .
C19A C20A 1.382(9) .
C19A H19A 0.9400 .
C20A H20A 0.9400 .
C21A C26A 1.384(10) .
C21A C22A 1.396(10) .
C22A C23A 1.379(10) .
C22A H22A 0.9400 .
C23A C24A 1.368(12) .
C23A H23A 0.9400 .
C24A C25A 1.386(12) .
C24A H24A 0.9400 .
C25A C26A 1.377(11) .
C25A H25A 0.9400 .
C26A H26A 0.9400 .
Zr2 N1B 2.248(5) .
Zr2 N1B 2.342(5) 2_676
Zr2 C2B 2.401(7) .
Zr2 C13B 2.514(7) .
Zr2 C20B 2.538(8) .
Zr2 C12B 2.547(7) .
Zr2 C16B 2.550(7) .
Zr2 C18B 2.551(7) .
Zr2 C14B 2.555(7) .
Zr2 C19B 2.562(7) .
Zr2 C15B 2.569(7) .
Zr2 C17B 2.584(7) .
N1B C9B 1.287(6) .
N1B Zr2 2.342(5) 2_676
C1B C2B 1.358(9) .
C1B C9B 1.503(7) .
C1B C5B 1.562(7) .
C2B C3B 1.456(9) .
C3B C4B 1.345(8) .
C3B H3B 0.9400 .
C4B C21B 1.454(8) .
C4B H4B 0.9400 .
C5B C8B 1.5253 .
C5B C7B 1.5395 .
C5B C6B 1.5439 .
C6B H6B1 0.9700 .
C6B H6B2 0.9700 .
C6B H6B3 0.9700 .
C7B H7B1 0.9700 .
C7B H7B2 0.9700 .
C7B H7B3 0.9700 .
C8B H8B1 0.9700 .
C8B H8B2 0.9700 .
C8B H8B3 0.9700 .
C9B C10B 1.4977 .
C10B H10D 0.9700 .
C10B H10E 0.9700 .
C10B H10F 0.9700 .
C11B C15B 1.403(9) .
C11B C12B 1.405(9) .
C11B H11B 0.9400 .
C12B C13B 1.394(11) .
C12B H12B 0.9400 .
C13B C14B 1.382(11) .
C13B H13B 0.9400 .
C14B C15B 1.412(10) .
C14B H14B 0.9400 .
C15B H15B 0.9400 .
C16B C17B 1.397(10) .
C16B C20B 1.402(11) .
C16B H16B 0.9400 .
C17B C18B 1.386(10) .
C17B H17B 0.9400 .
C18B C19B 1.409(11) .
C18B H18B 0.9400 .
C19B C20B 1.397(11) .
C19B H19B 0.9400 .
C20B H20B 0.9400 .
C21B C22B 1.380(11) .
C21B C26B 1.384(11) .
C22B C23B 1.403(12) .
C22B H22B 0.9400 .
C23B C24B 1.371(15) .
C23B H23B 0.9400 .
C24B C25B 1.337(14) .
C24B H24B 0.9400 .
C25B C26B 1.379(12) .
C25B H25B 0.9400 .
C26B H26B 0.9400 .
C30 Cl2 1.708(19) .
C30 Cl1 1.709(19) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30A Cl2A 1.697(13) .
C30A Cl1A 1.716(13) .
C30A H30C 0.9800 .
C30A H30D 0.9800 .
C31 Cl3 1.726(14) .
C31 Cl4 1.731(13) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31A Cl3A 1.73(2) .
C31A Cl4A 1.73(2) .
C31A H31C 0.9800 .
C31A H31D 0.9800 .
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
N1A Zr1 N1A C9A -175.8(6) 2_755 .
C2A Zr1 N1A C9A 4.1(5) . .
C19A Zr1 N1A C9A 97.1(5) . .
C17A Zr1 N1A C9A 110.8(5) . .
C18A Zr1 N1A C9A 121.8(5) . .
C20A Zr1 N1A C9A 68.2(5) . .
C15A Zr1 N1A C9A -102.0(5) . .
C16A Zr1 N1A C9A 66.5(6) . .
C14A Zr1 N1A C9A -108.5(5) . .
C11A Zr1 N1A C9A -55.8(6) . .
C12A Zr1 N1A C9A -55.0(5) . .
N1A Zr1 N1A Zr1 0.0 2_755 2_755
C2A Zr1 N1A Zr1 179.9(3) . 2_755
C19A Zr1 N1A Zr1 -87.1(2) . 2_755
C17A Zr1 N1A Zr1 -73.4(4) . 2_755
C18A Zr1 N1A Zr1 -62.4(3) . 2_755
C20A Zr1 N1A Zr1 -116.0(2) . 2_755
C15A Zr1 N1A Zr1 73.8(4) . 2_755
C16A Zr1 N1A Zr1 -117.7(3) . 2_755
C14A Zr1 N1A Zr1 67.3(3) . 2_755
C11A Zr1 N1A Zr1 120.0(3) . 2_755
C12A Zr1 N1A Zr1 120.8(2) . 2_755
C9A C1A C2A C3A -166.0(6) . .
C5A C1A C2A C3A 20.7(12) . .
C9A C1A C2A Zr1 20.9(7) . .
C5A C1A C2A Zr1 -152.4(6) . .
N1A Zr1 C2A C1A -14.3(5) . .
N1A Zr1 C2A C1A -14.2(7) 2_755 .
C19A Zr1 C2A C1A -99.7(5) . .
C17A Zr1 C2A C1A -148.8(5) . .
C18A Zr1 C2A C1A -113.4(5) . .
C20A Zr1 C2A C1A -122.6(6) . .
C15A Zr1 C2A C1A 119.5(5) . .
C16A Zr1 C2A C1A -152.0(5) . .
C14A Zr1 C2A C1A 84.1(5) . .
C11A Zr1 C2A C1A 126.8(5) . .
C12A Zr1 C2A C1A 99.3(5) . .
N1A Zr1 C2A C3A 172.0(6) . .
N1A Zr1 C2A C3A 172.1(4) 2_755 .
C19A Zr1 C2A C3A 86.6(5) . .
C17A Zr1 C2A C3A 37.5(6) . .
C18A Zr1 C2A C3A 72.9(6) . .
C20A Zr1 C2A C3A 63.7(5) . .
C15A Zr1 C2A C3A -54.2(6) . .
C16A Zr1 C2A C3A 34.3(5) . .
C14A Zr1 C2A C3A -89.6(5) . .
C11A Zr1 C2A C3A -46.9(5) . .
C12A Zr1 C2A C3A -74.4(5) . .
C1A C2A C3A C4A 69.1(11) . .
Zr1 C2A C3A C4A -118.1(7) . .
C2A C3A C4A C21A 173.3(7) . .
C2A C1A C5A C7A -104.7(10) . .
C9A C1A C5A C7A 82.6(10) . .
C2A C1A C5A C8A 130.5(9) . .
C9A C1A C5A C8A -42.2(10) . .
C2A C1A C5A C6A 16.9(12) . .
C9A C1A C5A C6A -155.8(7) . .
Zr1 N1A C9A C1A 5.8(8) . .
Zr1 N1A C9A C1A -168.9(4) 2_755 .
Zr1 N1A C9A C10A -168.3(5) . .
Zr1 N1A C9A C10A 17.0(10) 2_755 .
C2A C1A C9A N1A -18.7(9) . .
C5A C1A C9A N1A 155.0(7) . .
C2A C1A C9A C10A 155.6(6) . .
C5A C1A C9A C10A -30.8(10) . .
N1A Zr1 C11A C12A 1.5(6) . .
N1A Zr1 C11A C12A 97.3(5) 2_755 .
C2A Zr1 C11A C12A -53.8(5) . .
C19A Zr1 C11A C12A -139.7(4) . .
C17A Zr1 C11A C12A -169.5(5) . .
C18A Zr1 C11A C12A -175.8(4) . .
C20A Zr1 C11A C12A -119.8(5) . .
C15A Zr1 C11A C12A 113.8(6) . .
C16A Zr1 C11A C12A -138.2(5) . .
C14A Zr1 C11A C12A 76.2(5) . .
N1A Zr1 C11A C15A -112.3(4) . .
N1A Zr1 C11A C15A -16.6(5) 2_755 .
C2A Zr1 C11A C15A -167.6(4) . .
C19A Zr1 C11A C15A 106.5(5) . .
C17A Zr1 C11A C15A 76.7(4) . .
C18A Zr1 C11A C15A 70.4(5) . .
C20A Zr1 C11A C15A 126.4(4) . .
C16A Zr1 C11A C15A 108.0(4) . .
C14A Zr1 C11A C15A -37.6(4) . .
C12A Zr1 C11A C15A -113.8(6) . .
C15A C11A C12A C13A 0.1(7) . .
Zr1 C11A C12A C13A -66.4(5) . .
C15A C11A C12A Zr1 66.5(5) . .
N1A Zr1 C12A C11A -178.9(4) . .
N1A Zr1 C12A C11A -104.6(5) 2_755 .
C2A Zr1 C12A C11A 118.8(5) . .
C19A Zr1 C12A C11A 76.6(6) . .
C17A Zr1 C12A C11A 12.0(5) . .
C18A Zr1 C12A C11A 7.4(7) . .
C20A Zr1 C12A C11A 72.9(5) . .
C15A Zr1 C12A C11A -37.9(4) . .
C16A Zr1 C12A C11A 42.7(5) . .
C14A Zr1 C12A C11A -78.6(5) . .
N1A Zr1 C12A C13A -62.3(5) . .
N1A Zr1 C12A C13A 12.0(5) 2_755 .
C2A Zr1 C12A C13A -124.6(5) . .
C19A Zr1 C12A C13A -166.8(5) . .
C17A Zr1 C12A C13A 128.6(4) . .
C18A Zr1 C12A C13A 124.0(5) . .
C20A Zr1 C12A C13A -170.5(4) . .
C15A Zr1 C12A C13A 78.7(5) . .
C16A Zr1 C12A C13A 159.3(4) . .
C14A Zr1 C12A C13A 38.0(4) . .
C11A Zr1 C12A C13A 116.6(7) . .
C11A C12A C13A C14A -0.7(7) . .
Zr1 C12A C13A C14A -66.6(4) . .
C11A C12A C13A Zr1 65.9(5) . .
N1A Zr1 C13A C12A 119.9(4) . .
N1A Zr1 C13A C12A -170.0(4) 2_755 .
C2A Zr1 C13A C12A 49.0(4) . .
C19A Zr1 C13A C12A 116.8(18) . .
C17A Zr1 C13A C12A -72.6(5) . .
C18A Zr1 C13A C12A -117.8(5) . .
C20A Zr1 C13A C12A 16.9(7) . .
C15A Zr1 C13A C12A -76.6(5) . .
C16A Zr1 C13A C12A -28.0(6) . .
C14A Zr1 C13A C12A -113.2(6) . .
C11A Zr1 C13A C12A -36.0(4) . .
N1A Zr1 C13A C14A -126.9(4) . .
N1A Zr1 C13A C14A -56.8(4) 2_755 .
C2A Zr1 C13A C14A 162.2(4) . .
C19A Zr1 C13A C14A -130.0(18) . .
C17A Zr1 C13A C14A 40.6(5) . .
C18A Zr1 C13A C14A -4.6(7) . .
C20A Zr1 C13A C14A 130.1(5) . .
C15A Zr1 C13A C14A 36.6(4) . .
C16A Zr1 C13A C14A 85.2(5) . .
C11A Zr1 C13A C14A 77.2(4) . .
C12A Zr1 C13A C14A 113.2(6) . .
C12A C13A C14A C15A 1.0(7) . .
Zr1 C13A C14A C15A -66.1(5) . .
C12A C13A C14A Zr1 67.1(4) . .
N1A Zr1 C14A C15A 171.6(4) . .
N1A Zr1 C14A C15A -124.3(5) 2_755 .
C2A Zr1 C14A C15A 95.8(5) . .
C19A Zr1 C14A C15A -76.1(6) . .
C17A Zr1 C14A C15A -35.0(5) . .
C18A Zr1 C14A C15A -66.9(5) . .
C20A Zr1 C14A C15A -0.7(8) . .
C16A Zr1 C14A C15A -3.9(5) . .
C11A Zr1 C14A C15A 37.9(4) . .
C12A Zr1 C14A C15A 78.1(5) . .
N1A Zr1 C14A C13A 56.0(4) . .
N1A Zr1 C14A C13A 120.1(4) 2_755 .
C2A Zr1 C14A C13A -19.8(5) . .
C19A Zr1 C14A C13A 168.3(4) . .
C17A Zr1 C14A C13A -150.6(4) . .
C18A Zr1 C14A C13A 177.5(4) . .
C20A Zr1 C14A C13A -116.3(6) . .
C15A Zr1 C14A C13A -115.6(6) . .
C16A Zr1 C14A C13A -119.5(4) . .
C11A Zr1 C14A C13A -77.7(4) . .
C12A Zr1 C14A C13A -37.5(4) . .
C13A C14A C15A C11A -0.9(7) . .
Zr1 C14A C15A C11A -68.0(5) . .
C13A C14A C15A Zr1 67.1(5) . .
C12A C11A C15A C14A 0.5(7) . .
Zr1 C11A C15A C14A 68.0(5) . .
C12A C11A C15A Zr1 -67.5(4) . .
N1A Zr1 C15A C14A -11.9(6) . .
N1A Zr1 C15A C14A 53.1(4) 2_755 .
C2A Zr1 C15A C14A -99.8(5) . .
C19A Zr1 C15A C14A 141.2(4) . .
C17A Zr1 C15A C14A 146.4(5) . .
C18A Zr1 C15A C14A 125.0(4) . .
C20A Zr1 C15A C14A 179.6(4) . .
C16A Zr1 C15A C14A 176.7(5) . .
C11A Zr1 C15A C14A -113.4(6) . .
C12A Zr1 C15A C14A -76.3(5) . .
N1A Zr1 C15A C11A 101.5(5) . .
N1A Zr1 C15A C11A 166.5(4) 2_755 .
C2A Zr1 C15A C11A 13.6(5) . .
C19A Zr1 C15A C11A -105.4(5) . .
C17A Zr1 C15A C11A -100.2(4) . .
C18A Zr1 C15A C11A -121.5(4) . .
C20A Zr1 C15A C11A -67.0(5) . .
C16A Zr1 C15A C11A -69.8(4) . .
C14A Zr1 C15A C11A 113.4(6) . .
C12A Zr1 C15A C11A 37.1(4) . .
N1A Zr1 C16A C20A 3.2(6) . .
N1A Zr1 C16A C20A -89.0(5) 2_755 .
C2A Zr1 C16A C20A 60.6(4) . .
C19A Zr1 C16A C20A -36.4(4) . .
C17A Zr1 C16A C20A -114.0(6) . .
C18A Zr1 C16A C20A -77.2(5) . .
C15A Zr1 C16A C20A 175.4(5) . .
C14A Zr1 C16A C20A 177.5(4) . .
C11A Zr1 C16A C20A 145.0(5) . .
C12A Zr1 C16A C20A 123.9(4) . .
N1A Zr1 C16A C17A 117.2(4) . .
N1A Zr1 C16A C17A 25.0(5) 2_755 .
C2A Zr1 C16A C17A 174.6(5) . .
C19A Zr1 C16A C17A 77.7(5) . .
C18A Zr1 C16A C17A 36.8(4) . .
C20A Zr1 C16A C17A 114.0(6) . .
C15A Zr1 C16A C17A -70.6(5) . .
C14A Zr1 C16A C17A -68.5(5) . .
C11A Zr1 C16A C17A -101.0(5) . .
C12A Zr1 C16A C17A -122.1(4) . .
C20A C16A C17A C18A -0.1(8) . .
Zr1 C16A C17A C18A -67.0(5) . .
C20A C16A C17A Zr1 66.9(5) . .
N1A Zr1 C17A C18A 20.2(6) . .
N1A Zr1 C17A C18A -44.5(5) 2_755 .
C2A Zr1 C17A C18A 108.9(5) . .
C19A Zr1 C17A C18A 37.5(4) . .
C20A Zr1 C17A C18A 77.5(5) . .
C15A Zr1 C17A C18A -137.8(5) . .
C16A Zr1 C17A C18A 114.8(7) . .
C14A Zr1 C17A C18A -119.9(5) . .
C11A Zr1 C17A C18A -169.4(5) . .
C12A Zr1 C17A C18A -175.7(4) . .
N1A Zr1 C17A C16A -94.6(5) . .
N1A Zr1 C17A C16A -159.3(4) 2_755 .
C2A Zr1 C17A C16A -5.9(5) . .
C19A Zr1 C17A C16A -77.3(5) . .
C18A Zr1 C17A C16A -114.8(7) . .
C20A Zr1 C17A C16A -37.3(4) . .
C15A Zr1 C17A C16A 107.4(5) . .
C14A Zr1 C17A C16A 125.2(4) . .
C11A Zr1 C17A C16A 75.7(4) . .
C12A Zr1 C17A C16A 69.5(5) . .
C16A C17A C18A C19A 0.7(7) . .
Zr1 C17A C18A C19A -66.4(4) . .
C16A C17A C18A Zr1 67.1(5) . .
N1A Zr1 C18A C17A -165.9(4) . .
N1A Zr1 C18A C17A 132.5(5) 2_755 .
C2A Zr1 C18A C17A -88.3(5) . .
C19A Zr1 C18A C17A -114.6(6) . .
C20A Zr1 C18A C17A -77.4(5) . .
C15A Zr1 C18A C17A 43.3(5) . .
C16A Zr1 C18A C17A -37.1(4) . .
C14A Zr1 C18A C17A 73.4(5) . .
C11A Zr1 C18A C17A 12.1(5) . .
C12A Zr1 C18A C17A 7.7(7) . .
N1A Zr1 C18A C19A -51.3(4) . .
N1A Zr1 C18A C19A -112.9(4) 2_755 .
C2A Zr1 C18A C19A 26.3(5) . .
C17A Zr1 C18A C19A 114.6(6) . .
C20A Zr1 C18A C19A 37.2(4) . .
C15A Zr1 C18A C19A 157.9(4) . .
C16A Zr1 C18A C19A 77.5(4) . .
C14A Zr1 C18A C19A -172.0(4) . .
C11A Zr1 C18A C19A 126.7(4) . .
C12A Zr1 C18A C19A 122.3(5) . .
C17A C18A C19A C20A -1.0(7) . .
Zr1 C18A C19A C20A -67.7(4) . .
C17A C18A C19A Zr1 66.7(5) . .
N1A Zr1 C19A C20A -114.6(4) . .
N1A Zr1 C19A C20A 174.9(4) 2_755 .
C2A Zr1 C19A C20A -44.0(4) . .
C17A Zr1 C19A C20A 76.9(5) . .
C18A Zr1 C19A C20A 113.7(6) . .
C15A Zr1 C19A C20A 83.4(5) . .
C16A Zr1 C19A C20A 36.6(4) . .
C14A Zr1 C19A C20A 128.7(5) . .
C11A Zr1 C19A C20A 38.4(5) . .
C12A Zr1 C19A C20A -6.1(7) . .
N1A Zr1 C19A C18A 131.7(4) . .
N1A Zr1 C19A C18A 61.2(4) 2_755 .
C2A Zr1 C19A C18A -157.7(4) . .
C17A Zr1 C19A C18A -36.8(4) . .
C20A Zr1 C19A C18A -113.7(6) . .
C15A Zr1 C19A C18A -30.3(5) . .
C16A Zr1 C19A C18A -77.1(4) . .
C14A Zr1 C19A C18A 15.0(7) . .
C11A Zr1 C19A C18A -75.3(5) . .
C12A Zr1 C19A C18A -119.8(5) . .
C18A C19A C20A C16A 0.9(7) . .
Zr1 C19A C20A C16A -66.5(5) . .
C18A C19A C20A Zr1 67.4(4) . .
C17A C16A C20A C19A -0.5(7) . .
Zr1 C16A C20A C19A 66.2(5) . .
C17A C16A C20A Zr1 -66.7(5) . .
N1A Zr1 C20A C19A 66.8(4) . .
N1A Zr1 C20A C19A -5.7(5) 2_755 .
C2A Zr1 C20A C19A 132.0(5) . .
C17A Zr1 C20A C19A -78.2(5) . .
C18A Zr1 C20A C19A -38.0(4) . .
C15A Zr1 C20A C19A -121.2(4) . .
C16A Zr1 C20A C19A -115.7(6) . .
C14A Zr1 C20A C19A -120.7(6) . .
C11A Zr1 C20A C19A -151.9(4) . .
C12A Zr1 C20A C19A 176.6(4) . .
N1A Zr1 C20A C16A -177.5(4) . .
N1A Zr1 C20A C16A 110.0(4) 2_755 .
C2A Zr1 C20A C16A -112.3(5) . .
C19A Zr1 C20A C16A 115.7(6) . .
C17A Zr1 C20A C16A 37.5(4) . .
C18A Zr1 C20A C16A 77.7(5) . .
C15A Zr1 C20A C16A -5.5(5) . .
C14A Zr1 C20A C16A -5.0(8) . .
C11A Zr1 C20A C16A -36.2(5) . .
C12A Zr1 C20A C16A -67.7(5) . .
C3A C4A C21A C26A 175.7(7) . .
C3A C4A C21A C22A -2.6(12) . .
C26A C21A C22A C23A -1.3(12) . .
C4A C21A C22A C23A 177.0(8) . .
C21A C22A C23A C24A 1.6(14) . .
C22A C23A C24A C25A -0.8(14) . .
C23A C24A C25A C26A -0.3(13) . .
C24A C25A C26A C21A 0.7(12) . .
C22A C21A C26A C25A 0.1(11) . .
C4A C21A C26A C25A -178.2(7) . .
N1B Zr2 N1B C9B 179.7(5) 2_676 .
C2B Zr2 N1B C9B -1.0(4) . .
C13B Zr2 N1B C9B -60.4(5) . .
C20B Zr2 N1B C9B 105.4(5) . .
C12B Zr2 N1B C9B -104.6(5) . .
C16B Zr2 N1B C9B 59.9(5) . .
C18B Zr2 N1B C9B 85.0(4) . .
C14B Zr2 N1B C9B -65.2(4) . .
C19B Zr2 N1B C9B 111.5(4) . .
C15B Zr2 N1B C9B -95.4(4) . .
C17B Zr2 N1B C9B 57.9(4) . .
N1B Zr2 N1B Zr2 0.0 2_676 2_676
C2B Zr2 N1B Zr2 179.4(3) . 2_676
C13B Zr2 N1B Zr2 119.9(3) . 2_676
C20B Zr2 N1B Zr2 -74.3(4) . 2_676
C12B Zr2 N1B Zr2 75.7(4) . 2_676
C16B Zr2 N1B Zr2 -119.7(3) . 2_676
C18B Zr2 N1B Zr2 -94.7(3) . 2_676
C14B Zr2 N1B Zr2 115.2(2) . 2_676
C19B Zr2 N1B Zr2 -68.1(3) . 2_676
C15B Zr2 N1B Zr2 84.9(3) . 2_676
C17B Zr2 N1B Zr2 -121.8(2) . 2_676
C9B C1B C2B C3B 165.9(6) . .
C5B C1B C2B C3B -17.8(10) . .
C9B C1B C2B Zr2 -19.5(6) . .
C5B C1B C2B Zr2 156.8(4) . .
N1B Zr2 C2B C1B 11.9(5) . .
N1B Zr2 C2B C1B 12.9(7) 2_676 .
C13B Zr2 C2B C1B 150.4(5) . .
C20B Zr2 C2B C1B -120.4(5) . .
C12B Zr2 C2B C1B 149.1(5) . .
C16B Zr2 C2B C1B -128.5(5) . .
C18B Zr2 C2B C1B -75.6(5) . .
C14B Zr2 C2B C1B 120.0(5) . .
C19B Zr2 C2B C1B -85.2(5) . .
C15B Zr2 C2B C1B 99.1(5) . .
C17B Zr2 C2B C1B -101.5(5) . .
N1B Zr2 C2B C3B -173.0(5) . .
N1B Zr2 C2B C3B -172.1(4) 2_676 .
C13B Zr2 C2B C3B -34.5(5) . .
C20B Zr2 C2B C3B 54.7(6) . .
C12B Zr2 C2B C3B -35.8(6) . .
C16B Zr2 C2B C3B 46.5(5) . .
C18B Zr2 C2B C3B 99.4(5) . .
C14B Zr2 C2B C3B -64.9(5) . .
C19B Zr2 C2B C3B 89.9(5) . .
C15B Zr2 C2B C3B -85.9(5) . .
C17B Zr2 C2B C3B 73.6(5) . .
C1B C2B C3B C4B -69.5(10) . .
Zr2 C2B C3B C4B 116.1(6) . .
C2B C3B C4B C21B -174.0(6) . .
C2B C1B C5B C8B 94.6(6) . .
C9B C1B C5B C8B -89.4(5) . .
C2B C1B C5B C7B -26.5(7) . .
C9B C1B C5B C7B 149.5(4) . .
C2B C1B C5B C6B -142.1(6) . .
C9B C1B C5B C6B 33.9(6) . .
Zr2 N1B C9B C10B 164.76(14) . .
Zr2 N1B C9B C10B -15.7(5) 2_676 .
Zr2 N1B C9B C1B -9.6(6) . .
Zr2 N1B C9B C1B 170.0(4) 2_676 .
C2B C1B C9B N1B 20.1(7) . .
C5B C1B C9B N1B -156.4(4) . .
C2B C1B C9B C10B -154.4(4) . .
C5B C1B C9B C10B 29.1(6) . .
N1B Zr2 C11B C15B 49.2(4) . .
N1B Zr2 C11B C15B 109.9(4) 2_676 .
C2B Zr2 C11B C15B -30.6(4) . .
C13B Zr2 C11B C15B -76.9(4) . .
C20B Zr2 C11B C15B -160.9(4) . .
C12B Zr2 C11B C15B -113.5(5) . .
C16B Zr2 C11B C15B -129.8(4) . .
C18B Zr2 C11B C15B 171.2(5) . .
C14B Zr2 C11B C15B -37.0(4) . .
C19B Zr2 C11B C15B 170.0(4) . .
C17B Zr2 C11B C15B -124.8(5) . .
N1B Zr2 C11B C12B 162.6(4) . .
N1B Zr2 C11B C12B -136.7(4) 2_676 .
C2B Zr2 C11B C12B 82.9(5) . .
C13B Zr2 C11B C12B 36.5(5) . .
C20B Zr2 C11B C12B -47.4(5) . .
C16B Zr2 C11B C12B -16.3(5) . .
C18B Zr2 C11B C12B -75.3(6) . .
C14B Zr2 C11B C12B 76.5(5) . .
C19B Zr2 C11B C12B -76.6(5) . .
C15B Zr2 C11B C12B 113.5(5) . .
C17B Zr2 C11B C12B -11.3(5) . .
C15B C11B C12B C13B 0.9(7) . .
Zr2 C11B C12B C13B -65.5(5) . .
C15B C11B C12B Zr2 66.4(4) . .
N1B Zr2 C12B C13B 90.0(6) . .
N1B Zr2 C12B C13B 156.9(5) 2_676 .
C2B Zr2 C12B C13B 2.4(6) . .
C20B Zr2 C12B C13B -110.7(6) . .
C16B Zr2 C12B C13B -78.8(6) . .
C18B Zr2 C12B C13B -103.1(6) . .
C14B Zr2 C12B C13B 37.5(5) . .
C19B Zr2 C12B C13B -127.0(5) . .
C15B Zr2 C12B C13B 78.4(6) . .
C17B Zr2 C12B C13B -70.9(6) . .
N1B Zr2 C12B C11B -25.8(6) . .
N1B Zr2 C12B C11B 41.0(4) 2_676 .
C2B Zr2 C12B C11B -113.5(4) . .
C13B Zr2 C12B C11B -115.9(7) . .
C20B Zr2 C12B C11B 133.4(4) . .
C16B Zr2 C12B C11B 165.3(4) . .
C18B Zr2 C12B C11B 141.0(4) . .
C14B Zr2 C12B C11B -78.3(4) . .
C19B Zr2 C12B C11B 117.1(4) . .
C15B Zr2 C12B C11B -37.5(3) . .
C17B Zr2 C12B C11B 173.3(3) . .
C11B C12B C13B C14B -2.0(8) . .
Zr2 C12B C13B C14B -69.4(5) . .
C11B C12B C13B Zr2 67.4(5) . .
N1B Zr2 C13B C14B -8.9(6) . .
N1B Zr2 C13B C14B 84.9(5) 2_676 .
C2B Zr2 C13B C14B -64.5(5) . .
C20B Zr2 C13B C14B -179.0(5) . .
C12B Zr2 C13B C14B 113.3(7) . .
C16B Zr2 C13B C14B -149.5(5) . .
C18B Zr2 C13B C14B -139.3(5) . .
C19B Zr2 C13B C14B -179.4(4) . .
C15B Zr2 C13B C14B 37.2(5) . .
C17B Zr2 C13B C14B -127.0(5) . .
N1B Zr2 C13B C12B -122.2(5) . .
N1B Zr2 C13B C12B -28.4(6) 2_676 .
C2B Zr2 C13B C12B -177.8(6) . .
C20B Zr2 C13B C12B 67.7(6) . .
C16B Zr2 C13B C12B 97.1(6) . .
C18B Zr2 C13B C12B 107.4(6) . .
C14B Zr2 C13B C12B -113.3(7) . .
C19B Zr2 C13B C12B 67.3(6) . .
C15B Zr2 C13B C12B -76.2(6) . .
C17B Zr2 C13B C12B 119.6(5) . .
C12B C13B C14B C15B 2.3(8) . .
Zr2 C13B C14B C15B -66.8(5) . .
C12B C13B C14B Zr2 69.1(5) . .
N1B Zr2 C14B C13B 173.2(5) . .
N1B Zr2 C14B C13B -113.9(5) 2_676 .
C2B Zr2 C14B C13B 107.6(5) . .
C20B Zr2 C14B C13B 1.2(6) . .
C12B Zr2 C14B C13B -38.0(5) . .
C16B Zr2 C14B C13B 31.6(5) . .
C18B Zr2 C14B C13B 75.1(7) . .
C19B Zr2 C14B C13B 1.2(9) . .
C15B Zr2 C14B C13B -114.8(7) . .
C17B Zr2 C14B C13B 63.6(5) . .
N1B Zr2 C14B C15B -72.0(5) . .
N1B Zr2 C14B C15B 0.9(5) 2_676 .
C2B Zr2 C14B C15B -137.6(5) . .
C13B Zr2 C14B C15B 114.8(7) . .
C20B Zr2 C14B C15B 116.0(5) . .
C12B Zr2 C14B C15B 76.8(5) . .
C16B Zr2 C14B C15B 146.4(5) . .
C18B Zr2 C14B C15B -170.0(5) . .
C19B Zr2 C14B C15B 116.0(7) . .
C17B Zr2 C14B C15B 178.4(4) . .
C12B C11B C15B C14B 0.5(6) . .
Zr2 C11B C15B C14B 66.3(4) . .
C12B C11B C15B Zr2 -65.7(4) . .
C13B C14B C15B C11B -1.7(7) . .
Zr2 C14B C15B C11B -67.2(4) . .
C13B C14B C15B Zr2 65.5(5) . .
N1B Zr2 C15B C11B -134.8(3) . .
N1B Zr2 C15B C11B -64.0(3) 2_676 .
C2B Zr2 C15B C11B 154.3(3) . .
C13B Zr2 C15B C11B 78.4(4) . .
C20B Zr2 C15B C11B 25.6(5) . .
C12B Zr2 C15B C11B 37.7(3) . .
C16B Zr2 C15B C11B 69.4(5) . .
C18B Zr2 C15B C11B -131(3) . .
C14B Zr2 C15B C11B 115.2(6) . .
C19B Zr2 C15B C11B -17.9(7) . .
C17B Zr2 C15B C11B 112.3(5) . .
N1B Zr2 C15B C14B 110.0(5) . .
N1B Zr2 C15B C14B -179.2(5) 2_676 .
C2B Zr2 C15B C14B 39.2(5) . .
C13B Zr2 C15B C14B -36.7(4) . .
C20B Zr2 C15B C14B -89.6(6) . .
C12B Zr2 C15B C14B -77.4(5) . .
C16B Zr2 C15B C14B -45.7(6) . .
C18B Zr2 C15B C14B 114(3) . .
C19B Zr2 C15B C14B -133.1(6) . .
C17B Zr2 C15B C14B -2.9(8) . .
N1B Zr2 C16B C17B -3.8(6) . .
N1B Zr2 C16B C17B -99.6(5) 2_676 .
C2B Zr2 C16B C17B 52.4(5) . .
C13B Zr2 C16B C17B 134.5(5) . .
C20B Zr2 C16B C17B -113.5(7) . .
C12B Zr2 C16B C17B 166.3(5) . .
C18B Zr2 C16B C17B -35.9(4) . .
C14B Zr2 C16B C17B 118.3(5) . .
C19B Zr2 C16B C17B -76.4(5) . .
C15B Zr2 C16B C17B 141.8(5) . .
N1B Zr2 C16B C20B 109.7(5) . .
N1B Zr2 C16B C20B 13.9(6) 2_676 .
C2B Zr2 C16B C20B 165.9(5) . .
C13B Zr2 C16B C20B -112.0(5) . .
C12B Zr2 C16B C20B -80.2(5) . .
C18B Zr2 C16B C20B 77.6(5) . .
C14B Zr2 C16B C20B -128.2(5) . .
C19B Zr2 C16B C20B 37.1(5) . .
C15B Zr2 C16B C20B -104.7(5) . .
C17B Zr2 C16B C20B 113.5(7) . .
C20B C16B C17B C18B -2.4(8) . .
Zr2 C16B C17B C18B 64.8(5) . .
C20B C16B C17B Zr2 -67.2(5) . .
N1B Zr2 C17B C18B 60.9(5) . .
N1B Zr2 C17B C18B -13.8(5) 2_676 .
C2B Zr2 C17B C18B 123.5(5) . .
C13B Zr2 C17B C18B -162.4(5) . .
C20B Zr2 C17B C18B -78.4(5) . .
C12B Zr2 C17B C18B -131.5(5) . .
C16B Zr2 C17B C18B -116.3(7) . .
C14B Zr2 C17B C18B 168.9(5) . .
C19B Zr2 C17B C18B -37.8(5) . .
C15B Zr2 C17B C18B 170.6(5) . .
N1B Zr2 C17B C16B 177.2(5) . .
N1B Zr2 C17B C16B 102.5(5) 2_676 .
C2B Zr2 C17B C16B -120.2(5) . .
C13B Zr2 C17B C16B -46.1(5) . .
C20B Zr2 C17B C16B 37.9(5) . .
C12B Zr2 C17B C16B -15.2(6) . .
C18B Zr2 C17B C16B 116.3(7) . .
C14B Zr2 C17B C16B -74.8(5) . .
C19B Zr2 C17B C16B 78.5(5) . .
C15B Zr2 C17B C16B -73.1(7) . .
C16B C17B C18B C19B 3.3(8) . .
Zr2 C17B C18B C19B 68.0(5) . .
C16B C17B C18B Zr2 -64.7(5) . .
N1B Zr2 C18B C17B -121.1(5) . .
N1B Zr2 C18B C17B 168.5(5) 2_676 .
C2B Zr2 C18B C17B -49.8(5) . .
C13B Zr2 C18B C17B 23.4(6) . .
C20B Zr2 C18B C17B 76.8(5) . .
C12B Zr2 C18B C17B 67.4(6) . .
C16B Zr2 C18B C17B 36.2(4) . .
C14B Zr2 C18B C17B -19.6(8) . .
C19B Zr2 C18B C17B 113.8(7) . .
C15B Zr2 C18B C17B -125(3) . .
N1B Zr2 C18B C19B 125.1(5) . .
N1B Zr2 C18B C19B 54.7(5) 2_676 .
C2B Zr2 C18B C19B -163.6(5) . .
C13B Zr2 C18B C19B -90.4(5) . .
C20B Zr2 C18B C19B -37.1(4) . .
C12B Zr2 C18B C19B -46.5(6) . .
C16B Zr2 C18B C19B -77.6(5) . .
C14B Zr2 C18B C19B -133.4(6) . .
C15B Zr2 C18B C19B 121(3) . .
C17B Zr2 C18B C19B -113.8(7) . .
C17B C18B C19B C20B -2.9(8) . .
Zr2 C18B C19B C20B 65.9(5) . .
C17B C18B C19B Zr2 -68.8(5) . .
N1B Zr2 C19B C20B -171.8(5) . .
N1B Zr2 C19B C20B 123.1(5) 2_676 .
C2B Zr2 C19B C20B -96.3(5) . .
C13B Zr2 C19B C20B 0.8(6) . .
C12B Zr2 C19B C20B 31.8(6) . .
C16B Zr2 C19B C20B -37.3(5) . .
C18B Zr2 C19B C20B -114.4(7) . .
C14B Zr2 C19B C20B 0.0(9) . .
C15B Zr2 C19B C20B 75.1(7) . .
C17B Zr2 C19B C20B -77.4(5) . .
N1B Zr2 C19B C18B -57.4(5) . .
N1B Zr2 C19B C18B -122.5(5) 2_676 .
C2B Zr2 C19B C18B 18.1(5) . .
C13B Zr2 C19B C18B 115.2(5) . .
C20B Zr2 C19B C18B 114.4(7) . .
C12B Zr2 C19B C18B 146.2(5) . .
C16B Zr2 C19B C18B 77.1(5) . .
C14B Zr2 C19B C18B 114.5(7) . .
C15B Zr2 C19B C18B -170.5(5) . .
C17B Zr2 C19B C18B 37.0(4) . .
C18B C19B C20B C16B 1.5(8) . .
Zr2 C19B C20B C16B 67.6(5) . .
C18B C19B C20B Zr2 -66.2(5) . .
C17B C16B C20B C19B 0.5(8) . .
Zr2 C16B C20B C19B -68.0(5) . .
C17B C16B C20B Zr2 68.5(5) . .
N1B Zr2 C20B C19B 11.4(7) . .
N1B Zr2 C20B C19B -54.1(5) 2_676 .
C2B Zr2 C20B C19B 99.0(5) . .
C13B Zr2 C20B C19B -179.4(5) . .
C12B Zr2 C20B C19B -149.6(5) . .
C16B Zr2 C20B C19B 114.4(7) . .
C18B Zr2 C20B C19B 37.3(4) . .
C14B Zr2 C20B C19B -180.0(4) . .
C15B Zr2 C20B C19B -139.9(5) . .
C17B Zr2 C20B C19B 77.1(5) . .
N1B Zr2 C20B C16B -103.0(5) . .
N1B Zr2 C20B C16B -168.6(5) 2_676 .
C2B Zr2 C20B C16B -15.4(6) . .
C13B Zr2 C20B C16B 66.2(5) . .
C12B Zr2 C20B C16B 95.9(5) . .
C18B Zr2 C20B C16B -77.1(5) . .
C14B Zr2 C20B C16B 65.6(6) . .
C19B Zr2 C20B C16B -114.4(7) . .
C15B Zr2 C20B C16B 105.6(5) . .
C17B Zr2 C20B C16B -37.4(5) . .
C3B C4B C21B C22B 12.9(10) . .
C3B C4B C21B C26B -166.2(6) . .
C26B C21B C22B C23B 1.4(12) . .
C4B C21B C22B C23B -177.7(7) . .
C21B C22B C23B C24B 0.2(14) . .
C22B C23B C24B C25B -1.0(15) . .
C23B C24B C25B C26B 0.2(16) . .
C24B C25B C26B C21B 1.5(15) . .
C22B C21B C26B C25B -2.3(13) . .
C4B C21B C26B C25B 176.8(7) . .
