#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:21:07 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/57/7235733.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_7235733
loop_
_publ_author_name
'Mandal, Mrinmay'
'Chakraborty, Debashis'
'Ramkumar, Venkatachalam'
_publ_section_title
;
 Zr(iv) complexes containing salan-type ligands: synthesis, structural
 characterization and role as catalysts towards the polymerization of
 ε-caprolactone, rac-lactide, ethylene, homopolymerization and
 copolymerization of epoxides with CO2
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              28536
_journal_paper_doi               10.1039/C4RA17201A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C55 H96 N2 O8 Zr2, 0.5(C8)'
_chemical_formula_sum            'C59 H96 N2 O8 Zr2'
_chemical_formula_weight         1143.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2014-07-22 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                94.360(2)
_cell_angle_beta                 101.224(2)
_cell_angle_gamma                100.485(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1760(3)
_cell_length_b                   11.3344(3)
_cell_length_c                   26.2444(8)
_cell_measurement_temperature    298(2)
_cell_volume                     3184.95(16)
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_collection       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38478
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2004)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         11145
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                8465
_reflns_number_total             11145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra17201a2.cif
_cod_data_source_block           Zr3
_cod_original_cell_volume        3184.95(15)
_cod_database_code               7235733
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
Zr1 Zr 0.85486(3) 0.89600(3) 0.299888(14) 0.03902(14) Uani 1 1 d .
Zr2 Zr 0.81082(3) 0.82119(3) 0.162865(13) 0.03967(14) Uani 1 1 d .
O5 O 0.9455(2) 0.9058(2) 0.23326(10) 0.0418(6) Uani 1 1 d .
O4 O 0.7130(2) 0.8348(2) 0.22766(9) 0.0383(5) Uani 1 1 d .
O1 O 0.6647(2) 0.7065(2) 0.11625(10) 0.0472(6) Uani 1 1 d .
N1 N 0.8637(3) 0.6703(3) 0.29049(11) 0.0379(7) Uani 1 1 d .
O7 O 0.7429(2) 0.8303(2) 0.34768(10) 0.0436(6) Uani 1 1 d .
O3 O 0.7774(3) 0.9654(2) 0.13436(11) 0.0578(7) Uani 1 1 d .
O2 O 0.9385(3) 0.7873(2) 0.12680(11) 0.0554(7) Uani 1 1 d .
O8 O 1.0125(2) 0.9115(3) 0.34902(11) 0.0558(7) Uani 1 1 d .
N2 N 0.8284(3) 0.6161(2) 0.20109(11) 0.0375(7) Uani 1 1 d .
C29 C 0.5831(3) 0.6017(3) 0.11387(13) 0.0397(8) Uani 1 1 d .
C23 C 0.7659(3) 0.5185(3) 0.15758(16) 0.0463(9) Uani 1 1 d .
H23A H 0.7799 0.4418 0.1690 0.056 Uiso 1 1 calc R
H23B H 0.8054 0.5317 0.1281 0.056 Uiso 1 1 calc R
C24 C 0.6282(3) 0.5090(3) 0.13902(14) 0.0401(8) Uani 1 1 d .
C25 C 0.5473(4) 0.4047(3) 0.14357(15) 0.0457(9) Uani 1 1 d .
H25 H 0.5784 0.3453 0.1614 0.055 Uiso 1 1 calc R
C28 C 0.4590(4) 0.5820(3) 0.08655(14) 0.0456(9) Uani 1 1 d .
C26 C 0.4217(4) 0.3864(4) 0.12237(15) 0.0504(10) Uani 1 1 d .
C27 C 0.3811(4) 0.4759(4) 0.09323(15) 0.0512(10) Uani 1 1 d .
H27 H 0.2971 0.4637 0.0774 0.061 Uiso 1 1 calc R
C2 C 0.5764(4) 0.7311(4) 0.38519(14) 0.0458(9) Uani 1 1 d .
C22 C 0.7696(3) 0.5998(3) 0.24627(13) 0.0362(8) Uani 1 1 d .
H22A H 0.7512 0.5152 0.2516 0.043 Uiso 1 1 calc R
H22B H 0.6931 0.6305 0.2415 0.043 Uiso 1 1 calc R
C1 C 0.6789(3) 0.7299(3) 0.36099(13) 0.0388(8) Uani 1 1 d .
C6 C 0.7202(4) 0.6219(3) 0.35261(14) 0.0423(8) Uani 1 1 d .
C15 C 0.8459(4) 0.6244(3) 0.34017(15) 0.0451(9) Uani 1 1 d .
H15A H 0.9080 0.6738 0.3684 0.054 Uiso 1 1 calc R
H15B H 0.8616 0.5429 0.3394 0.054 Uiso 1 1 calc R
C5 C 0.6489(4) 0.5138(3) 0.36078(15) 0.0528(10) Uani 1 1 d .
H5 H 0.6750 0.4421 0.3538 0.063 Uiso 1 1 calc R
C4 C 0.5409(4) 0.5100(4) 0.37890(16) 0.0548(11) Uani 1 1 d .
C3 C 0.5097(4) 0.6192(4) 0.39176(16) 0.0526(10) Uani 1 1 d .
H3 H 0.4392 0.6177 0.4058 0.063 Uiso 1 1 calc R
C16 C 0.9859(4) 0.6541(5) 0.27681(18) 0.0708(14) Uani 1 1 d .
C20 C 1.0511(5) 0.5804(5) 0.1976(2) 0.0785(15) Uani 1 1 d .
H20A H 1.0703 0.6506 0.1795 0.094 Uiso 1 1 calc R
H20B H 1.0204 0.5107 0.1714 0.094 Uiso 1 1 calc R
C21 C 0.9550(4) 0.5959(5) 0.22464(17) 0.0663(13) Uani 1 1 d .
C17 C 1.0921(4) 0.6318(5) 0.31290(19) 0.0734(14) Uani 1 1 d .
H17A H 1.0669 0.5603 0.3294 0.088 Uiso 1 1 calc R
H17B H 1.1219 0.6995 0.3401 0.088 Uiso 1 1 calc R
C34 C 0.4106(4) 0.6694(4) 0.04930(16) 0.0565(11) Uani 1 1 d .
C7 C 0.5443(4) 0.8490(4) 0.40561(16) 0.0539(10) Uani 1 1 d .
C10 C 0.4375(5) 0.8262(5) 0.4351(2) 0.0845(16) Uani 1 1 d .
H10A H 0.4203 0.9021 0.4474 0.127 Uiso 1 1 calc R
H10B H 0.4614 0.7834 0.4644 0.127 Uiso 1 1 calc R
H10C H 0.3643 0.7789 0.4121 0.127 Uiso 1 1 calc R
O6 O 0.8297(3) 1.0579(2) 0.30936(12) 0.0603(8) Uani 1 1 d .
C49 C 0.4988(4) 0.7452(4) 0.2309(2) 0.0631(12) Uani 1 1 d .
H49A H 0.5006 0.6703 0.2116 0.095 Uiso 1 1 calc R
H49B H 0.4161 0.7609 0.2232 0.095 Uiso 1 1 calc R
H49C H 0.5233 0.7399 0.2676 0.095 Uiso 1 1 calc R
C53 C 1.1034(5) 0.9364(5) 0.39591(19) 0.0755(14) Uani 1 1 d .
H53 H 1.1469 0.8687 0.3981 0.091 Uiso 1 1 calc R
C19 C 1.1664(4) 0.5637(5) 0.2319(2) 0.0799(15) Uani 1 1 d .
H19A H 1.1637 0.4775 0.2310 0.096 Uiso 1 1 calc R
H19B H 1.2354 0.5974 0.2165 0.096 Uiso 1 1 calc R
C44 C 1.0548(4) 0.9924(4) 0.2288(2) 0.0742(15) Uani 1 1 d .
H44 H 1.0422 0.9907 0.1907 0.089 Uiso 1 1 calc R
C8 C 0.5067(5) 0.9235(4) 0.3624(2) 0.0767(14) Uani 1 1 d .
H8A H 0.5749 0.9456 0.3454 0.115 Uiso 1 1 calc R
H8B H 0.4851 0.9952 0.3767 0.115 Uiso 1 1 calc R
H8C H 0.4363 0.8772 0.3374 0.115 Uiso 1 1 calc R
C18 C 1.1953(4) 0.6144(6) 0.2866(2) 0.0870(17) Uani 1 1 d .
H18A H 1.2504 0.6925 0.2895 0.104 Uiso 1 1 calc R
H18B H 1.2423 0.5629 0.3065 0.104 Uiso 1 1 calc R
C47 C 0.5838(4) 0.8418(5) 0.2162(3) 0.092(2) Uani 1 1 d .
H47 H 0.5645 0.8202 0.1782 0.110 Uiso 1 1 calc R
C30 C 0.3323(4) 0.2715(4) 0.1285(2) 0.0708(13) Uani 1 1 d .
C45 C 1.1692(4) 0.9475(5) 0.2403(3) 0.0847(17) Uani 1 1 d .
H45A H 1.2379 1.0095 0.2376 0.127 Uiso 1 1 calc R
H45B H 1.1639 0.8784 0.2159 0.127 Uiso 1 1 calc R
H45C H 1.1816 0.9248 0.2752 0.127 Uiso 1 1 calc R
C37 C 0.4083(6) 0.7888(5) 0.0778(2) 0.0925(18) Uani 1 1 d .
H37A H 0.3667 0.7754 0.1062 0.139 Uiso 1 1 calc R
H37B H 0.3647 0.8350 0.0541 0.139 Uiso 1 1 calc R
H37C H 0.4921 0.8323 0.0913 0.139 Uiso 1 1 calc R
C11 C 0.4600(5) 0.3885(4) 0.3847(2) 0.0788(15) Uani 1 1 d .
C36 C 0.4926(5) 0.6874(6) 0.0091(2) 0.0875(17) Uani 1 1 d .
H36A H 0.4603 0.7379 -0.0157 0.131 Uiso 1 1 calc R
H36B H 0.4929 0.6105 -0.0089 0.131 Uiso 1 1 calc R
H36C H 0.5760 0.7252 0.0265 0.131 Uiso 1 1 calc R
C48 C 0.5601(5) 0.9622(5) 0.2185(3) 0.0869(17) Uani 1 1 d .
H48A H 0.5734 0.9955 0.2543 0.130 Uiso 1 1 calc R
H48B H 0.4755 0.9601 0.2013 0.130 Uiso 1 1 calc R
H48C H 0.6155 1.0115 0.2013 0.130 Uiso 1 1 calc R
C9 C 0.6587(5) 0.9217(5) 0.4447(2) 0.0924(18) Uani 1 1 d .
H9A H 0.7243 0.9467 0.4267 0.139 Uiso 1 1 calc R
H9B H 0.6860 0.8724 0.4710 0.139 Uiso 1 1 calc R
H9C H 0.6374 0.9916 0.4608 0.139 Uiso 1 1 calc R
C46 C 1.0515(6) 1.1128(5) 0.2431(4) 0.131(3) Uani 1 1 d .
H46A H 1.0515 1.1245 0.2797 0.197 Uiso 1 1 calc R
H46B H 0.9774 1.1322 0.2232 0.197 Uiso 1 1 calc R
H46C H 1.1234 1.1644 0.2362 0.197 Uiso 1 1 calc R
C38 C 1.0079(5) 0.7713(5) 0.0885(2) 0.0790(15) Uani 1 1 d .
H38 H 1.0788 0.7395 0.1063 0.095 Uiso 1 1 calc R
C35 C 0.2792(5) 0.6160(6) 0.0181(3) 0.112(2) Uani 1 1 d .
H35A H 0.2243 0.5983 0.0417 0.169 Uiso 1 1 calc R
H35B H 0.2799 0.5430 -0.0029 0.169 Uiso 1 1 calc R
H35C H 0.2508 0.6730 -0.0042 0.169 Uiso 1 1 calc R
C50 C 0.8125(9) 1.1735(5) 0.3262(3) 0.123(3) Uani 1 1 d .
H50 H 0.7260 1.1501 0.3299 0.148 Uiso 1 1 calc R
C54 C 1.1961(6) 1.0445(6) 0.3964(3) 0.116(3) Uani 1 1 d .
H54A H 1.2216 1.0436 0.3635 0.175 Uiso 1 1 calc R
H54B H 1.2669 1.0469 0.4241 0.175 Uiso 1 1 calc R
H54C H 1.1611 1.1145 0.4019 0.175 Uiso 1 1 calc R
C55 C 1.0428(9) 0.9395(10) 0.4406(2) 0.183(5) Uani 1 1 d .
H55A H 1.0189 1.0161 0.4454 0.274 Uiso 1 1 calc R
H55B H 1.0997 0.9286 0.4715 0.274 Uiso 1 1 calc R
H55C H 0.9702 0.8760 0.4341 0.274 Uiso 1 1 calc R
C41 C 0.7566(10) 1.0552(5) 0.1029(2) 0.148(4) Uani 1 1 d .
H41 H 0.6706 1.0496 0.1071 0.178 Uiso 1 1 calc R
C33 C 0.2007(6) 0.2843(7) 0.1179(4) 0.174(5) Uani 1 1 d .
H33A H 0.1718 0.2857 0.0811 0.261 Uiso 1 1 calc R
H33B H 0.1939 0.3583 0.1365 0.261 Uiso 1 1 calc R
H33C H 0.1509 0.2174 0.1293 0.261 Uiso 1 1 calc R
C43 C 0.7934(13) 1.1722(6) 0.1258(4) 0.211(6) Uani 1 1 d .
H43A H 0.7978 1.1742 0.1628 0.317 Uiso 1 1 calc R
H43B H 0.7342 1.2186 0.1111 0.317 Uiso 1 1 calc R
H43C H 0.8738 1.2058 0.1196 0.317 Uiso 1 1 calc R
C42 C 0.7217(11) 1.0199(7) 0.0499(3) 0.183(5) Uani 1 1 d .
H42A H 0.6332 1.0115 0.0389 0.274 Uiso 1 1 calc R
H42B H 0.7446 0.9440 0.0422 0.274 Uiso 1 1 calc R
H42C H 0.7630 1.0797 0.0317 0.274 Uiso 1 1 calc R
C31 C 0.3601(8) 0.2442(10) 0.1849(4) 0.219(7) Uani 1 1 d .
H31A H 0.2913 0.1870 0.1911 0.329 Uiso 1 1 calc R
H31B H 0.3725 0.3173 0.2079 0.329 Uiso 1 1 calc R
H31C H 0.4340 0.2109 0.1912 0.329 Uiso 1 1 calc R
C51 C 0.7916(12) 1.2471(6) 0.2851(3) 0.186(5) Uani 1 1 d .
H51A H 0.8013 1.3294 0.2997 0.278 Uiso 1 1 calc R
H51B H 0.7088 1.2195 0.2645 0.278 Uiso 1 1 calc R
H51C H 0.8508 1.2420 0.2634 0.278 Uiso 1 1 calc R
C52 C 0.8626(13) 1.2132(9) 0.3753(4) 0.258(8) Uani 1 1 d .
H52A H 0.9469 1.2548 0.3782 0.387 Uiso 1 1 calc R
H52B H 0.8617 1.1463 0.3957 0.387 Uiso 1 1 calc R
H52C H 0.8158 1.2678 0.3881 0.387 Uiso 1 1 calc R
C32 C 0.3503(12) 0.1702(7) 0.0945(5) 0.268(9) Uani 1 1 d .
H32A H 0.3217 0.1812 0.0586 0.401 Uiso 1 1 calc R
H32B H 0.3038 0.0961 0.1021 0.401 Uiso 1 1 calc R
H32C H 0.4371 0.1671 0.1007 0.401 Uiso 1 1 calc R
C39 C 0.9421(7) 0.6776(8) 0.0468(3) 0.148(4) Uani 1 1 d .
H39A H 0.9171 0.6042 0.0613 0.223 Uiso 1 1 calc R
H39B H 0.9959 0.6646 0.0234 0.223 Uiso 1 1 calc R
H39C H 0.8697 0.7020 0.0279 0.223 Uiso 1 1 calc R
C40 C 1.0624(10) 0.8845(7) 0.0735(4) 0.186(5) Uani 1 1 d .
H40A H 0.9978 0.9258 0.0596 0.279 Uiso 1 1 calc R
H40B H 1.1091 0.8701 0.0474 0.279 Uiso 1 1 calc R
H40C H 1.1169 0.9332 0.1035 0.279 Uiso 1 1 calc R
C12 C 0.3460(12) 0.4018(9) 0.4000(8) 0.338(12) Uani 1 1 d .
H12A H 0.2935 0.4309 0.3723 0.507 Uiso 1 1 calc R
H12B H 0.3644 0.4583 0.4310 0.507 Uiso 1 1 calc R
H12C H 0.3038 0.3250 0.4070 0.507 Uiso 1 1 calc R
C13 C 0.5240(12) 0.3305(10) 0.4248(5) 0.275(9) Uani 1 1 d .
H13A H 0.4809 0.2484 0.4230 0.413 Uiso 1 1 calc R
H13B H 0.5268 0.3724 0.4584 0.413 Uiso 1 1 calc R
H13C H 0.6073 0.3318 0.4202 0.413 Uiso 1 1 calc R
C14 C 0.4303(15) 0.3112(10) 0.3384(4) 0.309(11) Uani 1 1 d .
H14A H 0.4676 0.3502 0.3125 0.464 Uiso 1 1 calc R
H14B H 0.3415 0.2913 0.3263 0.464 Uiso 1 1 calc R
H14C H 0.4613 0.2388 0.3445 0.464 Uiso 1 1 calc R
C58 C 1.009(3) 0.408(5) 0.5045(12) 0.42(4) Uani 1 1 d D
C57 C 0.898(3) 0.415(5) 0.5185(15) 0.47(4) Uani 1 1 d D
C56 C 0.905(6) 0.519(4) 0.4939(16) 0.61(7) Uani 1 1 d D
C59 C 1.134(3) 0.382(4) 0.5029(13) 0.357(18) Uani 1 1 d D
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'
O O 0.0106 0.0060 '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
O6 Zr1 O8 99.79(13) . .
O6 Zr1 O7 95.25(11) . .
O8 Zr1 O7 97.28(11) . .
O6 Zr1 O5 100.37(11) . .
O8 Zr1 O5 92.17(11) . .
O7 Zr1 O5 160.11(9) . .
O6 Zr1 O4 97.59(11) . .
O8 Zr1 O4 157.83(11) . .
O7 Zr1 O4 94.72(9) . .
O5 Zr1 O4 71.16(9) . .
O6 Zr1 N1 173.11(11) . .
O8 Zr1 N1 83.81(10) . .
O7 Zr1 N1 78.40(9) . .
O5 Zr1 N1 85.29(9) . .
O4 Zr1 N1 80.42(9) . .
O6 Zr1 Zr2 105.80(9) . .
O8 Zr1 Zr2 124.27(9) . .
O7 Zr1 Zr2 127.75(7) . .
O5 Zr1 Zr2 35.38(6) . .
O4 Zr1 Zr2 36.32(6) . .
N1 Zr1 Zr2 76.55(6) . .
O3 Zr2 O2 100.38(12) . .
O3 Zr2 O1 96.72(11) . .
O2 Zr2 O1 97.95(11) . .
O3 Zr2 O5 98.02(11) . .
O2 Zr2 O5 93.06(11) . .
O1 Zr2 O5 159.69(10) . .
O3 Zr2 O4 97.01(11) . .
O2 Zr2 O4 158.06(11) . .
O1 Zr2 O4 93.17(10) . .
O5 Zr2 O4 71.23(9) . .
O3 Zr2 N2 173.30(11) . .
O2 Zr2 N2 84.79(10) . .
O1 Zr2 N2 78.24(9) . .
O5 Zr2 N2 85.87(9) . .
O4 Zr2 N2 79.01(8) . .
O3 Zr2 Zr1 103.99(9) . .
O2 Zr2 Zr1 125.14(8) . .
O1 Zr2 Zr1 126.40(7) . .
O5 Zr2 Zr1 35.62(6) . .
O4 Zr2 Zr1 36.16(6) . .
N2 Zr2 Zr1 76.03(6) . .
C44 O5 Zr2 119.4(3) . .
C44 O5 Zr1 127.2(3) . .
Zr2 O5 Zr1 109.00(10) . .
C47 O4 Zr1 129.8(3) . .
C47 O4 Zr2 119.2(3) . .
Zr1 O4 Zr2 107.52(9) . .
C29 O1 Zr2 143.6(2) . .
C22 N1 C15 110.5(3) . .
C22 N1 C16 103.2(3) . .
C15 N1 C16 113.1(3) . .
C22 N1 Zr1 113.06(19) . .
C15 N1 Zr1 107.1(2) . .
C16 N1 Zr1 110.0(3) . .
C1 O7 Zr1 144.7(2) . .
C41 O3 Zr2 166.3(4) . .
C38 O2 Zr2 163.6(3) . .
C53 O8 Zr1 160.9(3) . .
C22 N2 C23 109.9(3) . .
C22 N2 C21 99.2(3) . .
C23 N2 C21 109.7(3) . .
C22 N2 Zr2 113.28(19) . .
C23 N2 Zr2 106.2(2) . .
C21 N2 Zr2 118.4(3) . .
O1 C29 C24 117.1(3) . .
O1 C29 C28 123.0(3) . .
C24 C29 C28 119.9(3) . .
N2 C23 C24 115.6(3) . .
N2 C23 H23A 108.4 . .
C24 C23 H23A 108.4 . .
N2 C23 H23B 108.4 . .
C24 C23 H23B 108.4 . .
H23A C23 H23B 107.5 . .
C25 C24 C29 120.3(3) . .
C25 C24 C23 119.4(3) . .
C29 C24 C23 120.1(3) . .
C26 C25 C24 121.7(4) . .
C26 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
C27 C28 C29 116.6(3) . .
C27 C28 C34 121.0(3) . .
C29 C28 C34 122.4(3) . .
C25 C26 C27 116.6(3) . .
C25 C26 C30 121.4(4) . .
C27 C26 C30 121.9(4) . .
C28 C27 C26 124.0(4) . .
C28 C27 H27 118.0 . .
C26 C27 H27 118.0 . .
C3 C2 C1 116.4(4) . .
C3 C2 C7 121.5(4) . .
C1 C2 C7 122.0(3) . .
N2 C22 N1 103.8(2) . .
N2 C22 H22A 111.0 . .
N1 C22 H22A 111.0 . .
N2 C22 H22B 111.0 . .
N1 C22 H22B 111.0 . .
H22A C22 H22B 109.0 . .
O7 C1 C6 117.8(3) . .
O7 C1 C2 122.2(3) . .
C6 C1 C2 119.9(3) . .
C5 C6 C1 119.4(4) . .
C5 C6 C15 120.2(3) . .
C1 C6 C15 120.2(3) . .
N1 C15 C6 116.0(3) . .
N1 C15 H15A 108.3 . .
C6 C15 H15A 108.3 . .
N1 C15 H15B 108.3 . .
C6 C15 H15B 108.3 . .
H15A C15 H15B 107.4 . .
C4 C5 C6 122.0(4) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C5 C4 C3 117.1(4) . .
C5 C4 C11 120.8(4) . .
C3 C4 C11 122.1(4) . .
C4 C3 C2 124.5(4) . .
C4 C3 H3 117.8 . .
C2 C3 H3 117.8 . .
C21 C16 C17 119.6(4) . .
C21 C16 N1 106.0(3) . .
C17 C16 N1 125.4(4) . .
C21 C20 C19 113.8(4) . .
C21 C20 H20A 108.8 . .
C19 C20 H20A 108.8 . .
C21 C20 H20B 108.8 . .
C19 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
C16 C21 C20 120.1(4) . .
C16 C21 N2 106.4(3) . .
C20 C21 N2 126.6(4) . .
C16 C17 C18 112.1(4) . .
C16 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
C16 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C37 C34 C35 108.0(5) . .
C37 C34 C36 110.5(4) . .
C35 C34 C36 105.9(4) . .
C37 C34 C28 112.4(4) . .
C35 C34 C28 111.3(4) . .
C36 C34 C28 108.6(4) . .
C8 C7 C9 109.4(4) . .
C8 C7 C2 112.3(3) . .
C9 C7 C2 108.3(4) . .
C8 C7 C10 107.8(4) . .
C9 C7 C10 107.0(4) . .
C2 C7 C10 112.0(4) . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C50 O6 Zr1 169.2(3) . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O8 C53 C54 112.1(4) . .
O8 C53 C55 109.7(5) . .
C54 C53 C55 113.4(6) . .
O8 C53 H53 107.1 . .
C54 C53 H53 107.1 . .
C55 C53 H53 107.1 . .
C18 C19 C20 119.0(4) . .
C18 C19 H19A 107.6 . .
C20 C19 H19A 107.6 . .
C18 C19 H19B 107.6 . .
C20 C19 H19B 107.6 . .
H19A C19 H19B 107.0 . .
C46 C44 C45 121.6(5) . .
C46 C44 O5 114.7(4) . .
C45 C44 O5 113.6(4) . .
C46 C44 H44 100.7 . .
C45 C44 H44 100.7 . .
O5 C44 H44 100.7 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C19 C18 C17 119.5(4) . .
C19 C18 H18A 107.5 . .
C17 C18 H18A 107.5 . .
C19 C18 H18B 107.5 . .
C17 C18 H18B 107.5 . .
H18A C18 H18B 107.0 . .
O4 C47 C48 114.9(4) . .
O4 C47 C49 116.4(4) . .
C48 C47 C49 120.3(4) . .
O4 C47 H47 99.7 . .
C48 C47 H47 99.7 . .
C49 C47 H47 99.7 . .
C32 C30 C33 111.3(8) . .
C32 C30 C31 108.9(8) . .
C33 C30 C31 105.1(7) . .
C32 C30 C26 109.2(4) . .
C33 C30 C26 112.8(5) . .
C31 C30 C26 109.5(5) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C14 C11 C13 108.3(10) . .
C14 C11 C12 108.3(11) . .
C13 C11 C12 105.4(9) . .
C14 C11 C4 111.2(5) . .
C13 C11 C4 110.5(5) . .
C12 C11 C4 112.9(5) . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O2 C38 C40 111.8(5) . .
O2 C38 C39 112.4(4) . .
C40 C38 C39 116.9(6) . .
O2 C38 H38 104.8 . .
C40 C38 H38 104.8 . .
C39 C38 H38 104.8 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C52 C50 O6 115.4(6) . .
C52 C50 C51 125.4(8) . .
O6 C50 C51 113.6(5) . .
C52 C50 H50 97.9 . .
O6 C50 H50 97.9 . .
C51 C50 H50 97.9 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C43 C41 C42 125.3(6) . .
C43 C41 O3 117.3(6) . .
C42 C41 O3 116.3(6) . .
C43 C41 H41 93.5 . .
C42 C41 H41 93.5 . .
O3 C41 H41 93.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C56 C58 C57 130(6) 2_766 .
C56 C58 C59 57(3) 2_766 .
C57 C58 C59 164(5) . .
C56 C58 C56 91(6) 2_766 .
C57 C58 C56 47.5(13) . .
C59 C58 C56 146(6) . .
C58 C57 C56 85(3) . .
C58 C56 C59 75(3) 2_766 2_766
C58 C56 C57 128(6) 2_766 .
C59 C56 C57 137(6) 2_766 .
C58 C56 C58 89(6) 2_766 .
C59 C56 C58 161(5) 2_766 .
C57 C56 C58 47.5(13) . .
C56 C59 C58 48(3) 2_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O6 1.911(2) .
Zr1 O8 1.941(3) .
Zr1 O7 2.026(2) .
Zr1 O5 2.185(2) .
Zr1 O4 2.195(2) .
Zr1 N1 2.573(3) .
Zr1 Zr2 3.5480(5) .
Zr2 O3 1.915(3) .
Zr2 O2 1.937(3) .
Zr2 O1 2.015(2) .
Zr2 O5 2.173(2) .
Zr2 O4 2.204(2) .
Zr2 N2 2.625(3) .
O5 C44 1.451(4) .
O4 C47 1.434(5) .
O1 C29 1.348(4) .
N1 C22 1.473(4) .
N1 C15 1.476(5) .
N1 C16 1.517(5) .
O7 C1 1.338(4) .
O3 C41 1.383(6) .
O2 C38 1.403(5) .
O8 C53 1.408(5) .
N2 C22 1.471(4) .
N2 C23 1.494(4) .
N2 C21 1.496(5) .
C29 C24 1.401(5) .
C29 C28 1.402(5) .
C23 C24 1.502(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.380(5) .
C25 C26 1.376(5) .
C25 H25 0.9300 .
C28 C27 1.395(5) .
C28 C34 1.539(5) .
C26 C27 1.403(6) .
C26 C30 1.529(5) .
C27 H27 0.9300 .
C2 C3 1.391(5) .
C2 C1 1.416(5) .
C2 C7 1.530(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C1 C6 1.401(5) .
C6 C5 1.390(5) .
C6 C15 1.499(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C5 C4 1.375(6) .
C5 H5 0.9300 .
C4 C3 1.381(6) .
C4 C11 1.539(6) .
C3 H3 0.9300 .
C16 C21 1.423(6) .
C16 C17 1.441(6) .
C20 C21 1.426(6) .
C20 C19 1.473(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C17 C18 1.489(7) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C34 C37 1.502(7) .
C34 C35 1.526(7) .
C34 C36 1.529(7) .
C7 C8 1.506(6) .
C7 C9 1.530(6) .
C7 C10 1.539(6) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
O6 C50 1.410(6) .
C49 C47 1.441(6) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C53 C54 1.450(7) .
C53 C55 1.464(9) .
C53 H53 0.9800 .
C19 C18 1.457(7) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C44 C46 1.396(7) .
C44 C45 1.447(7) .
C44 H44 0.9800 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C47 C48 1.435(7) .
C47 H47 0.9800 .
C30 C32 1.466(10) .
C30 C33 1.479(8) .
C30 C31 1.520(10) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C11 C14 1.388(10) .
C11 C13 1.427(10) .
C11 C12 1.439(11) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C38 C40 1.434(8) .
C38 C39 1.448(8) .
C38 H38 0.9800 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C50 C52 1.310(10) .
C50 C51 1.422(9) .
C50 H50 0.9800 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C41 C43 1.368(10) .
C41 C42 1.375(9) .
C41 H41 0.9800 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C58 C56 1.14(6) 2_766
C58 C57 1.380(2) .
C58 C59 1.488(19) .
C58 C56 1.86(5) .
C57 C56 1.380(2) .
C56 C58 1.14(6) 2_766
C56 C59 1.29(5) 2_766
C59 C56 1.29(5) 2_766
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
O6 Zr1 Zr2 O3 1.46(12) . .
O8 Zr1 Zr2 O3 -112.52(14) . .
O7 Zr1 Zr2 O3 111.30(13) . .
O5 Zr1 Zr2 O3 -84.22(14) . .
O4 Zr1 Zr2 O3 82.66(13) . .
N1 Zr1 Zr2 O3 174.76(11) . .
O6 Zr1 Zr2 O2 115.20(14) . .
O8 Zr1 Zr2 O2 1.21(14) . .
O7 Zr1 Zr2 O2 -134.97(14) . .
O5 Zr1 Zr2 O2 29.52(15) . .
O4 Zr1 Zr2 O2 -163.61(14) . .
N1 Zr1 Zr2 O2 -71.51(12) . .
O6 Zr1 Zr2 O1 -108.01(13) . .
O8 Zr1 Zr2 O1 138.00(14) . .
O7 Zr1 Zr2 O1 1.82(13) . .
O5 Zr1 Zr2 O1 166.31(14) . .
O4 Zr1 Zr2 O1 -26.81(14) . .
N1 Zr1 Zr2 O1 65.29(11) . .
O6 Zr1 Zr2 O5 85.68(14) . .
O8 Zr1 Zr2 O5 -28.31(15) . .
O7 Zr1 Zr2 O5 -164.49(14) . .
O4 Zr1 Zr2 O5 166.88(14) . .
N1 Zr1 Zr2 O5 -101.02(12) . .
O6 Zr1 Zr2 O4 -81.20(13) . .
O8 Zr1 Zr2 O4 164.81(14) . .
O7 Zr1 Zr2 O4 28.64(13) . .
O5 Zr1 Zr2 O4 -166.88(14) . .
N1 Zr1 Zr2 O4 92.10(11) . .
O6 Zr1 Zr2 N2 -171.63(11) . .
O8 Zr1 Zr2 N2 74.38(12) . .
O7 Zr1 Zr2 N2 -61.79(11) . .
O5 Zr1 Zr2 N2 102.69(12) . .
O4 Zr1 Zr2 N2 -90.43(11) . .
N1 Zr1 Zr2 N2 1.67(9) . .
O3 Zr2 O5 C44 -55.1(3) . .
O2 Zr2 O5 C44 45.8(3) . .
O1 Zr2 O5 C44 168.7(3) . .
O4 Zr2 O5 C44 -149.9(3) . .
N2 Zr2 O5 C44 130.3(3) . .
Zr1 Zr2 O5 C44 -158.0(3) . .
O3 Zr2 O5 Zr1 102.85(13) . .
O2 Zr2 O5 Zr1 -156.20(12) . .
O1 Zr2 O5 Zr1 -33.3(3) . .
O4 Zr2 O5 Zr1 8.13(9) . .
N2 Zr2 O5 Zr1 -71.66(11) . .
O6 Zr1 O5 C44 53.1(3) . .
O8 Zr1 O5 C44 -47.3(3) . .
O7 Zr1 O5 C44 -165.8(3) . .
O4 Zr1 O5 C44 147.7(3) . .
N1 Zr1 O5 C44 -130.9(3) . .
Zr2 Zr1 O5 C44 155.8(4) . .
O6 Zr1 O5 Zr2 -102.73(13) . .
O8 Zr1 O5 Zr2 156.91(12) . .
O7 Zr1 O5 Zr2 38.4(3) . .
O4 Zr1 O5 Zr2 -8.17(9) . .
N1 Zr1 O5 Zr2 73.30(11) . .
O6 Zr1 O4 C47 -51.9(3) . .
O8 Zr1 O4 C47 166.7(3) . .
O7 Zr1 O4 C47 44.1(3) . .
O5 Zr1 O4 C47 -150.3(3) . .
N1 Zr1 O4 C47 121.4(3) . .
Zr2 Zr1 O4 C47 -158.3(3) . .
O6 Zr1 O4 Zr2 106.40(11) . .
O8 Zr1 O4 Zr2 -35.0(3) . .
O7 Zr1 O4 Zr2 -157.65(10) . .
O5 Zr1 O4 Zr2 7.98(8) . .
N1 Zr1 O4 Zr2 -80.28(10) . .
O3 Zr2 O4 C47 56.8(3) . .
O2 Zr2 O4 C47 -160.9(3) . .
O1 Zr2 O4 C47 -40.3(3) . .
O5 Zr2 O4 C47 152.9(3) . .
N2 Zr2 O4 C47 -117.7(3) . .
Zr1 Zr2 O4 C47 161.0(3) . .
O3 Zr2 O4 Zr1 -104.15(11) . .
O2 Zr2 O4 Zr1 38.1(3) . .
O1 Zr2 O4 Zr1 158.68(11) . .
O5 Zr2 O4 Zr1 -8.03(8) . .
N2 Zr2 O4 Zr1 81.31(10) . .
O3 Zr2 O1 C29 -149.9(4) . .
O2 Zr2 O1 C29 108.5(4) . .
O5 Zr2 O1 C29 -13.6(6) . .
O4 Zr2 O1 C29 -52.5(4) . .
N2 Zr2 O1 C29 25.6(4) . .
Zr1 Zr2 O1 C29 -37.0(4) . .
O6 Zr1 N1 C22 69.5(10) . .
O8 Zr1 N1 C22 -168.7(2) . .
O7 Zr1 N1 C22 92.5(2) . .
O5 Zr1 N1 C22 -76.0(2) . .
O4 Zr1 N1 C22 -4.3(2) . .
Zr2 Zr1 N1 C22 -41.22(19) . .
O6 Zr1 N1 C15 -52.5(10) . .
O8 Zr1 N1 C15 69.4(2) . .
O7 Zr1 N1 C15 -29.4(2) . .
O5 Zr1 N1 C15 162.1(2) . .
O4 Zr1 N1 C15 -126.3(2) . .
Zr2 Zr1 N1 C15 -163.2(2) . .
O6 Zr1 N1 C16 -175.7(9) . .
O8 Zr1 N1 C16 -53.9(2) . .
O7 Zr1 N1 C16 -152.6(2) . .
O5 Zr1 N1 C16 38.8(2) . .
O4 Zr1 N1 C16 110.5(2) . .
Zr2 Zr1 N1 C16 73.6(2) . .
O6 Zr1 O7 C1 162.2(4) . .
O8 Zr1 O7 C1 -97.2(4) . .
O5 Zr1 O7 C1 20.5(6) . .
O4 Zr1 O7 C1 64.1(4) . .
N1 Zr1 O7 C1 -15.1(4) . .
Zr2 Zr1 O7 C1 47.6(4) . .
O2 Zr2 O3 C41 39(2) . .
O1 Zr2 O3 C41 -60(2) . .
O5 Zr2 O3 C41 134(2) . .
O4 Zr2 O3 C41 -154(2) . .
N2 Zr2 O3 C41 -101(2) . .
Zr1 Zr2 O3 C41 170(2) . .
O3 Zr2 O2 C38 -43.2(10) . .
O1 Zr2 O2 C38 55.2(10) . .
O5 Zr2 O2 C38 -142.0(10) . .
O4 Zr2 O2 C38 174.9(9) . .
N2 Zr2 O2 C38 132.5(10) . .
Zr1 Zr2 O2 C38 -158.7(10) . .
O6 Zr1 O8 C53 55.7(9) . .
O7 Zr1 O8 C53 -40.9(9) . .
O5 Zr1 O8 C53 156.6(9) . .
O4 Zr1 O8 C53 -163.1(8) . .
N1 Zr1 O8 C53 -118.3(9) . .
Zr2 Zr1 O8 C53 172.6(8) . .
O3 Zr2 N2 C22 -54.2(10) . .
O2 Zr2 N2 C22 165.0(2) . .
O1 Zr2 N2 C22 -95.7(2) . .
O5 Zr2 N2 C22 71.6(2) . .
O4 Zr2 N2 C22 -0.1(2) . .
Zr1 Zr2 N2 C22 36.84(19) . .
O3 Zr2 N2 C23 66.5(10) . .
O2 Zr2 N2 C23 -74.3(2) . .
O1 Zr2 N2 C23 25.0(2) . .
O5 Zr2 N2 C23 -167.7(2) . .
O4 Zr2 N2 C23 120.6(2) . .
Zr1 Zr2 N2 C23 157.5(2) . .
O3 Zr2 N2 C21 -169.6(9) . .
O2 Zr2 N2 C21 49.5(3) . .
O1 Zr2 N2 C21 148.8(3) . .
O5 Zr2 N2 C21 -43.9(3) . .
O4 Zr2 N2 C21 -115.6(3) . .
Zr1 Zr2 N2 C21 -78.7(2) . .
Zr2 O1 C29 C24 -36.8(6) . .
Zr2 O1 C29 C28 145.0(3) . .
C22 N2 C23 C24 57.5(4) . .
C21 N2 C23 C24 165.6(3) . .
Zr2 N2 C23 C24 -65.4(3) . .
O1 C29 C24 C25 172.3(3) . .
C28 C29 C24 C25 -9.4(5) . .
O1 C29 C24 C23 -12.3(5) . .
C28 C29 C24 C23 165.9(3) . .
N2 C23 C24 C25 -117.8(4) . .
N2 C23 C24 C29 66.8(5) . .
C29 C24 C25 C26 2.2(6) . .
C23 C24 C25 C26 -173.2(4) . .
O1 C29 C28 C27 -171.6(3) . .
C24 C29 C28 C27 10.2(5) . .
O1 C29 C28 C34 10.6(6) . .
C24 C29 C28 C34 -167.5(4) . .
C24 C25 C26 C27 3.7(6) . .
C24 C25 C26 C30 -178.9(4) . .
C29 C28 C27 C26 -4.4(6) . .
C34 C28 C27 C26 173.4(4) . .
C25 C26 C27 C28 -2.5(6) . .
C30 C26 C27 C28 -179.9(4) . .
C23 N2 C22 N1 160.4(3) . .
C21 N2 C22 N1 45.5(3) . .
Zr2 N2 C22 N1 -80.9(2) . .
C15 N1 C22 N2 -155.7(3) . .
C16 N1 C22 N2 -34.6(3) . .
Zr1 N1 C22 N2 84.2(2) . .
Zr1 O7 C1 C6 26.5(6) . .
Zr1 O7 C1 C2 -156.6(3) . .
C3 C2 C1 O7 173.2(3) . .
C7 C2 C1 O7 -9.8(5) . .
C3 C2 C1 C6 -10.0(5) . .
C7 C2 C1 C6 167.0(3) . .
O7 C1 C6 C5 -173.3(3) . .
C2 C1 C6 C5 9.7(5) . .
O7 C1 C6 C15 12.8(5) . .
C2 C1 C6 C15 -164.2(3) . .
C22 N1 C15 C6 -56.8(4) . .
C16 N1 C15 C6 -172.0(3) . .
Zr1 N1 C15 C6 66.7(3) . .
C5 C6 C15 N1 122.0(4) . .
C1 C6 C15 N1 -64.1(5) . .
C1 C6 C5 C4 -2.6(6) . .
C15 C6 C5 C4 171.3(4) . .
C6 C5 C4 C3 -3.8(6) . .
C6 C5 C4 C11 176.6(4) . .
C5 C4 C3 C2 3.3(6) . .
C11 C4 C3 C2 -177.1(4) . .
C1 C2 C3 C4 3.6(6) . .
C7 C2 C3 C4 -173.4(4) . .
C22 N1 C16 C21 9.1(5) . .
C15 N1 C16 C21 128.5(4) . .
Zr1 N1 C16 C21 -111.8(4) . .
C22 N1 C16 C17 -137.5(5) . .
C15 N1 C16 C17 -18.1(7) . .
Zr1 N1 C16 C17 101.5(5) . .
C17 C16 C21 C20 -38.6(8) . .
N1 C16 C21 C20 172.4(5) . .
C17 C16 C21 N2 168.4(5) . .
N1 C16 C21 N2 19.4(5) . .
C19 C20 C21 C16 32.1(8) . .
C19 C20 C21 N2 179.2(5) . .
C22 N2 C21 C16 -40.2(5) . .
C23 N2 C21 C16 -155.2(4) . .
Zr2 N2 C21 C16 82.7(4) . .
C22 N2 C21 C20 169.1(5) . .
C23 N2 C21 C20 54.1(6) . .
Zr2 N2 C21 C20 -68.0(6) . .
C21 C16 C17 C18 34.7(8) . .
N1 C16 C17 C18 177.3(5) . .
C27 C28 C34 C37 114.0(5) . .
C29 C28 C34 C37 -68.3(6) . .
C27 C28 C34 C35 -7.2(6) . .
C29 C28 C34 C35 170.5(5) . .
C27 C28 C34 C36 -123.4(4) . .
C29 C28 C34 C36 54.3(5) . .
C3 C2 C7 C8 -118.7(4) . .
C1 C2 C7 C8 64.5(5) . .
C3 C2 C7 C9 120.4(4) . .
C1 C2 C7 C9 -56.4(5) . .
C3 C2 C7 C10 2.7(6) . .
C1 C2 C7 C10 -174.1(4) . .
O8 Zr1 O6 C50 -58(2) . .
O7 Zr1 O6 C50 40(2) . .
O5 Zr1 O6 C50 -152(2) . .
O4 Zr1 O6 C50 136(2) . .
N1 Zr1 O6 C50 63(3) . .
Zr2 Zr1 O6 C50 172(2) . .
Zr1 O8 C53 C54 -106.5(9) . .
Zr1 O8 C53 C55 20.3(12) . .
C21 C20 C19 C18 -26.6(8) . .
Zr2 O5 C44 C46 105.5(6) . .
Zr1 O5 C44 C46 -48.2(7) . .
Zr2 O5 C44 C45 -108.5(5) . .
Zr1 O5 C44 C45 97.9(5) . .
C20 C19 C18 C17 27.1(9) . .
C16 C17 C18 C19 -29.5(8) . .
Zr1 O4 C47 C48 62.7(6) . .
Zr2 O4 C47 C48 -93.5(6) . .
Zr1 O4 C47 C49 -85.6(6) . .
Zr2 O4 C47 C49 118.3(5) . .
C25 C26 C30 C32 -73.5(9) . .
C27 C26 C30 C32 103.8(8) . .
C25 C26 C30 C33 162.2(6) . .
C27 C26 C30 C33 -20.4(8) . .
C25 C26 C30 C31 45.6(8) . .
C27 C26 C30 C31 -137.0(7) . .
C5 C4 C11 C14 -53.2(11) . .
C3 C4 C11 C14 127.1(10) . .
C5 C4 C11 C13 67.1(9) . .
C3 C4 C11 C13 -112.6(9) . .
C5 C4 C11 C12 -175.2(10) . .
C3 C4 C11 C12 5.2(11) . .
Zr2 O2 C38 C40 71.8(12) . .
Zr2 O2 C38 C39 -62.0(13) . .
Zr1 O6 C50 C52 28(3) . .
Zr1 O6 C50 C51 -177.2(19) . .
Zr2 O3 C41 C43 -148.2(15) . .
Zr2 O3 C41 C42 21(3) . .
C56 C58 C57 C56 43(7) 2_766 .
C59 C58 C57 C56 152(18) . .
C58 C57 C56 C58 -41(7) . 2_766
C58 C57 C56 C59 -153(7) . 2_766
C56 C58 C56 C58 0.000(3) 2_766 2_766
C57 C58 C56 C58 149(5) . 2_766
C59 C58 C56 C58 -18(4) . 2_766
C56 C58 C56 C59 -36(15) 2_766 2_766
C57 C58 C56 C59 113(16) . 2_766
C59 C58 C56 C59 -53(16) . 2_766
C56 C58 C56 C57 -149(5) 2_766 .
C59 C58 C56 C57 -166(6) . .
C57 C58 C59 C56 -120(18) . 2_766
C56 C58 C59 C56 21(5) . 2_766
