#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:08:08 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178738 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/49/4084958.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_4084958
loop_
_publ_author_name
'Su, Ching-Kai'
'Chuang, Hui-Ju'
'Li, Chen-Yu'
'Yu, Chun-Yue'
'Ko, Bao-Tsan'
'Chen, Jhy-Der'
'Chen, Ming-Jen'
_publ_section_title
;
 Oxo-Bridged Bimetallic Group 4 Complexes Bearing Amine-Bis(benzotriazole
 phenolate) Derivatives as Bifunctional Catalysts for Ring-Opening
 Polymerization of Lactide and Copolymerization of Carbon Dioxide with
 Cyclohexene Oxide
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7091
_journal_paper_doi               10.1021/om500784a
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C76 H86 N16 O7 Zr2, 0.5(C8)'
_chemical_formula_sum            'C80 H86 N16 O7 Zr2'
_chemical_formula_weight         1566.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.103(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8987(5)
_cell_length_b                   29.8415(9)
_cell_length_c                   16.9587(5)
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.21
_cell_volume                     7509.9(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71739
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.9567
_exptl_absorpt_correction_T_min  0.8862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         18648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0420
_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)+(0.0429P)²+6.1524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                13787
_reflns_number_total             18648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500784a_si_002.cif
_cod_data_source_block           kyle35_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4084955--4084959.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4084958
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Zr1 Zr 0.680568(14) 0.151268(7) 0.861523(13) 0.01353(6) Uani 1 1 d .
Zr2 Zr 0.497828(14) 0.142811(7) 0.684098(13) 0.01300(6) Uani 1 1 d .
O1 O 0.63824(11) 0.21051(5) 0.90903(10) 0.0177(3) Uani 1 1 d .
O2 O 0.76745(10) 0.10981(5) 0.80993(10) 0.0176(3) Uani 1 1 d .
O3 O 0.62687(11) 0.10961(5) 0.92903(10) 0.0204(4) Uani 1 1 d .
O4 O 0.59026(10) 0.15477(5) 0.77075(9) 0.0166(3) Uani 1 1 d .
O5 O 0.41381(10) 0.10394(5) 0.74481(9) 0.0169(3) Uani 1 1 d .
O6 O 0.53439(11) 0.19831(5) 0.62375(10) 0.0178(3) Uani 1 1 d .
O7 O 0.54991(11) 0.09701(5) 0.62323(10) 0.0195(4) Uani 1 1 d .
N1 N 0.57134(15) 0.25486(8) 1.07892(13) 0.0298(5) Uani 1 1 d .
N2 N 0.54165(13) 0.26205(7) 1.00459(12) 0.0193(4) Uani 1 1 d .
N3 N 0.46032(15) 0.24644(8) 0.97931(13) 0.0293(5) Uani 1 1 d .
N4 N 0.79827(14) 0.00487(7) 0.75662(13) 0.0225(5) Uani 1 1 d .
N5 N 0.85762(13) 0.03113(7) 0.79832(12) 0.0194(4) Uani 1 1 d .
N6 N 0.86998(14) 0.02474(7) 0.87608(13) 0.0242(5) Uani 1 1 d .
N7 N 0.77719(13) 0.20708(6) 0.80175(11) 0.0163(4) Uani 1 1 d .
N8 N 0.81929(14) 0.16359(7) 0.95842(12) 0.0211(4) Uani 1 1 d .
N9 N 0.35439(15) -0.00424(7) 0.81039(13) 0.0251(5) Uani 1 1 d .
N10 N 0.31381(13) 0.02658(6) 0.76305(12) 0.0173(4) Uani 1 1 d .
N11 N 0.30129(15) 0.01718(7) 0.68599(13) 0.0251(5) Uani 1 1 d .
N12 N 0.62437(14) 0.25156(7) 0.44453(12) 0.0241(5) Uani 1 1 d .
N13 N 0.63645(14) 0.24347(7) 0.52227(12) 0.0197(4) Uani 1 1 d .
N14 N 0.69798(15) 0.21300(7) 0.54652(13) 0.0264(5) Uani 1 1 d .
N15 N 0.40496(12) 0.20169(6) 0.73762(11) 0.0144(4) Uani 1 1 d .
N16 N 0.35628(13) 0.15160(6) 0.58685(11) 0.0164(4) Uani 1 1 d .
C1 C 0.64026(15) 0.25457(8) 0.89934(14) 0.0164(5) Uani 1 1 d .
C2 C 0.59494(15) 0.28291(8) 0.94846(14) 0.0181(5) Uani 1 1 d .
C3 C 0.59421(16) 0.32904(8) 0.93983(15) 0.0216(5) Uani 1 1 d .
H3B H 0.5619 0.3470 0.9739 0.026 Uiso 1 1 calc R
C4 C 0.64028(17) 0.34935(8) 0.88174(15) 0.0208(5) Uani 1 1 d .
C5 C 0.68448(16) 0.32142(8) 0.83234(15) 0.0200(5) Uani 1 1 d .
H5A H 0.7162 0.3347 0.7921 0.024 Uiso 1 1 calc R
C6 C 0.68460(15) 0.27487(8) 0.83882(14) 0.0177(5) Uani 1 1 d .
C7 C 0.72106(16) 0.24681(8) 0.77538(14) 0.0191(5) Uani 1 1 d .
H7A H 0.6695 0.2361 0.7396 0.023 Uiso 1 1 calc R
H7B H 0.7578 0.2664 0.7439 0.023 Uiso 1 1 calc R
C8 C 0.80815(16) 0.18901(8) 0.72566(14) 0.0185(5) Uani 1 1 d .
H8A H 0.7540 0.1819 0.6897 0.022 Uiso 1 1 calc R
H8B H 0.8409 0.2132 0.7005 0.022 Uiso 1 1 calc R
C9 C 0.86738(16) 0.14827(8) 0.73110(14) 0.0175(5) Uani 1 1 d .
C10 C 0.83983(15) 0.10975(8) 0.76914(14) 0.0169(5) Uani 1 1 d .
C11 C 0.89059(16) 0.07072(8) 0.76274(14) 0.0191(5) Uani 1 1 d .
C12 C 0.96682(16) 0.06934(9) 0.72153(15) 0.0222(5) Uani 1 1 d .
H12B H 0.9992 0.0421 0.7181 0.027 Uiso 1 1 calc R
C13 C 0.99582(17) 0.10783(9) 0.68520(15) 0.0249(6) Uani 1 1 d .
C14 C 0.94477(17) 0.14681(9) 0.69044(15) 0.0223(5) Uani 1 1 d .
H14B H 0.9634 0.1733 0.6654 0.027 Uiso 1 1 calc R
C15 C 0.50176(18) 0.23159(9) 1.10647(17) 0.0277(6) Uani 1 1 d .
C16 C 0.4912(2) 0.21325(12) 1.1820(2) 0.0464(9) Uani 1 1 d .
H16A H 0.5368 0.2161 1.2245 0.056 Uiso 1 1 calc R
C17 C 0.4123(2) 0.19112(10) 1.19092(19) 0.0385(7) Uani 1 1 d .
H17A H 0.4038 0.1779 1.2407 0.046 Uiso 1 1 calc R
C18 C 0.3437(2) 0.18721(9) 1.12958(18) 0.0321(7) Uani 1 1 d .
H18A H 0.2896 0.1721 1.1394 0.039 Uiso 1 1 calc R
C19 C 0.35193(19) 0.20431(9) 1.05639(18) 0.0326(7) Uani 1 1 d .
H19A H 0.3052 0.2014 1.0148 0.039 Uiso 1 1 calc R
C20 C 0.43357(18) 0.22676(8) 1.04509(16) 0.0248(6) Uani 1 1 d .
C21 C 0.63913(19) 0.39967(8) 0.87093(16) 0.0269(6) Uani 1 1 d .
H21A H 0.6833 0.4082 0.8341 0.040 Uiso 1 1 calc R
H21B H 0.6545 0.4142 0.9222 0.040 Uiso 1 1 calc R
H21C H 0.5789 0.4092 0.8495 0.040 Uiso 1 1 calc R
C22 C 1.07963(19) 0.10761(10) 0.64070(17) 0.0342(7) Uani 1 1 d .
H22A H 1.1287 0.0926 0.6728 0.051 Uiso 1 1 calc R
H22B H 1.0972 0.1385 0.6301 0.051 Uiso 1 1 calc R
H22C H 1.0671 0.0915 0.5905 0.051 Uiso 1 1 calc R
C23 C 0.76889(17) -0.02191(8) 0.81332(16) 0.0228(5) Uani 1 1 d .
C24 C 0.70221(19) -0.05565(9) 0.80766(18) 0.0297(6) Uani 1 1 d .
H24A H 0.6722 -0.0642 0.7582 0.036 Uiso 1 1 calc R
C25 C 0.6830(2) -0.07531(9) 0.87692(19) 0.0345(7) Uani 1 1 d .
H25A H 0.6373 -0.0976 0.8754 0.041 Uiso 1 1 calc R
C26 C 0.7288(2) -0.06369(10) 0.95118(19) 0.0374(7) Uani 1 1 d .
H26A H 0.7138 -0.0789 0.9975 0.045 Uiso 1 1 calc R
C27 C 0.7942(2) -0.03121(10) 0.95786(18) 0.0339(7) Uani 1 1 d .
H27A H 0.8249 -0.0236 1.0075 0.041 Uiso 1 1 calc R
C28 C 0.81337(17) -0.00969(8) 0.88714(16) 0.0244(6) Uani 1 1 d .
C29 C 0.85335(16) 0.22139(8) 0.85816(15) 0.0211(5) Uani 1 1 d .
H29A H 0.8332 0.2463 0.8909 0.025 Uiso 1 1 calc R
H29B H 0.9024 0.2329 0.8280 0.025 Uiso 1 1 calc R
C30 C 0.88909(17) 0.18472(9) 0.91095(16) 0.0259(6) Uani 1 1 d .
H30A H 0.9385 0.1967 0.9479 0.031 Uiso 1 1 calc R
H30B H 0.9149 0.1613 0.8784 0.031 Uiso 1 1 calc R
C31 C 0.80358(18) 0.19227(9) 1.02625(15) 0.0273(6) Uani 1 1 d .
H31A H 0.7759 0.2208 1.0067 0.033 Uiso 1 1 calc R
H31B H 0.8621 0.1994 1.0559 0.033 Uiso 1 1 calc R
C32 C 0.74330(19) 0.17022(10) 1.08084(16) 0.0311(6) Uani 1 1 d .
H32A H 0.6842 0.1636 1.0517 0.037 Uiso 1 1 calc R
H32B H 0.7330 0.1909 1.1248 0.037 Uiso 1 1 calc R
C33 C 0.7854(2) 0.12655(10) 1.11462(17) 0.0360(7) Uani 1 1 d .
H33A H 0.8401 0.1334 1.1500 0.043 Uiso 1 1 calc R
H33B H 0.7421 0.1109 1.1460 0.043 Uiso 1 1 calc R
C34 C 0.81011(19) 0.09629(9) 1.04673(17) 0.0325(7) Uani 1 1 d .
H34A H 0.8458 0.0705 1.0687 0.039 Uiso 1 1 calc R
H34B H 0.7543 0.0845 1.0179 0.039 Uiso 1 1 calc R
C35 C 0.86408(17) 0.12172(9) 0.98963(15) 0.0237(5) Uani 1 1 d .
H35A H 0.9236 0.1295 1.0169 0.028 Uiso 1 1 calc R
H35B H 0.8746 0.1019 0.9446 0.028 Uiso 1 1 calc R
C36 C 0.57573(18) 0.07535(9) 0.96102(17) 0.0276(6) Uani 1 1 d .
H36A H 0.6109 0.0631 1.0093 0.033 Uiso 1 1 calc R
C37 C 0.4892(2) 0.09474(12) 0.9852(2) 0.0481(9) Uani 1 1 d .
H37A H 0.5027 0.1183 1.0248 0.072 Uiso 1 1 calc R
H37B H 0.4538 0.0711 1.0078 0.072 Uiso 1 1 calc R
H37C H 0.4546 0.1076 0.9387 0.072 Uiso 1 1 calc R
C38 C 0.5608(2) 0.03805(10) 0.9010(2) 0.0449(8) Uani 1 1 d .
H38A H 0.6192 0.0266 0.8876 0.067 Uiso 1 1 calc R
H38B H 0.5269 0.0496 0.8532 0.067 Uiso 1 1 calc R
H38C H 0.5267 0.0138 0.9234 0.067 Uiso 1 1 calc R
C41 C 0.34002(16) 0.10646(8) 0.78310(14) 0.0170(5) Uani 1 1 d .
C42 C 0.28614(16) 0.06879(8) 0.79304(14) 0.0176(5) Uani 1 1 d .
C43 C 0.20711(17) 0.07103(8) 0.83026(14) 0.0210(5) Uani 1 1 d .
H43A H 0.1726 0.0447 0.8361 0.025 Uiso 1 1 calc R
C44 C 0.17810(16) 0.11156(8) 0.85898(14) 0.0205(5) Uani 1 1 d .
C45 C 0.23220(16) 0.14909(8) 0.85124(13) 0.0181(5) Uani 1 1 d .
H45A H 0.2137 0.1770 0.8713 0.022 Uiso 1 1 calc R
C46 C 0.31266(16) 0.14701(7) 0.81501(13) 0.0160(5) Uani 1 1 d .
C47 C 0.37399(16) 0.18715(8) 0.81558(13) 0.0163(5) Uani 1 1 d .
H47A H 0.3426 0.2128 0.8381 0.020 Uiso 1 1 calc R
H47B H 0.4281 0.1807 0.8520 0.020 Uiso 1 1 calc R
C48 C 0.46254(15) 0.24192(7) 0.75849(14) 0.0162(5) Uani 1 1 d .
H48A H 0.5131 0.2324 0.7966 0.019 Uiso 1 1 calc R
H48B H 0.4261 0.2637 0.7861 0.019 Uiso 1 1 calc R
C49 C 0.50144(15) 0.26593(8) 0.69130(14) 0.0170(5) Uani 1 1 d .
C50 C 0.54050(15) 0.24234(8) 0.63073(14) 0.0175(5) Uani 1 1 d .
C51 C 0.58831(16) 0.26736(8) 0.57864(14) 0.0196(5) Uani 1 1 d .
C52 C 0.59545(16) 0.31359(8) 0.58328(15) 0.0208(5) Uani 1 1 d .
H52A H 0.6285 0.3293 0.5466 0.025 Uiso 1 1 calc R
C53 C 0.55489(16) 0.33709(8) 0.64071(15) 0.0205(5) Uani 1 1 d .
C54 C 0.50908(16) 0.31239(8) 0.69433(15) 0.0193(5) Uani 1 1 d .
H54A H 0.4818 0.3280 0.7348 0.023 Uiso 1 1 calc R
C55 C 0.37055(17) -0.03734(8) 0.75888(16) 0.0235(5) Uani 1 1 d .
C56 C 0.4123(2) -0.07960(10) 0.7718(2) 0.0378(7) Uani 1 1 d .
H56A H 0.4358 -0.0889 0.8231 0.045 Uiso 1 1 calc R
C57 C 0.4174(2) -0.10627(10) 0.7073(2) 0.0385(7) Uani 1 1 d .
H57A H 0.4453 -0.1348 0.7141 0.046 Uiso 1 1 calc R
C58 C 0.38309(19) -0.09323(9) 0.6310(2) 0.0348(7) Uani 1 1 d .
H58A H 0.3878 -0.1133 0.5881 0.042 Uiso 1 1 calc R
C59 C 0.3432(2) -0.05265(9) 0.61647(18) 0.0328(7) Uani 1 1 d .
H59A H 0.3205 -0.0439 0.5646 0.039 Uiso 1 1 calc R
C60 C 0.33727(17) -0.02419(8) 0.68234(15) 0.0214(5) Uani 1 1 d .
C61 C 0.09089(18) 0.11510(9) 0.89782(16) 0.0286(6) Uani 1 1 d .
H61A H 0.0439 0.0979 0.8671 0.043 Uiso 1 1 calc R
H61B H 0.0726 0.1466 0.8998 0.043 Uiso 1 1 calc R
H61C H 0.0996 0.1031 0.9518 0.043 Uiso 1 1 calc R
C62 C 0.56324(18) 0.38745(8) 0.64809(17) 0.0270(6) Uani 1 1 d .
H62A H 0.5603 0.4009 0.5952 0.040 Uiso 1 1 calc R
H62B H 0.6210 0.3950 0.6772 0.040 Uiso 1 1 calc R
H62C H 0.5138 0.3991 0.6767 0.040 Uiso 1 1 calc R
C63 C 0.68454(18) 0.22320(9) 0.41544(15) 0.0250(6) Uani 1 1 d .
C64 C 0.7051(2) 0.21572(10) 0.33656(17) 0.0344(7) Uani 1 1 d .
H64A H 0.6749 0.2314 0.2933 0.041 Uiso 1 1 calc R
C65 C 0.7703(2) 0.18486(10) 0.32589(19) 0.0384(8) Uani 1 1 d .
H65A H 0.7849 0.1787 0.2736 0.046 Uiso 1 1 calc R
C66 C 0.8169(2) 0.16177(10) 0.3893(2) 0.0402(8) Uani 1 1 d .
H66A H 0.8629 0.1412 0.3786 0.048 Uiso 1 1 calc R
C67 C 0.7979(2) 0.16818(10) 0.46525(19) 0.0373(7) Uani 1 1 d .
H67A H 0.8291 0.1522 0.5078 0.045 Uiso 1 1 calc R
C68 C 0.72991(18) 0.19954(9) 0.47832(16) 0.0268(6) Uani 1 1 d .
C69 C 0.32869(15) 0.21466(7) 0.67975(14) 0.0158(5) Uani 1 1 d .
H69A H 0.3498 0.2374 0.6431 0.019 Uiso 1 1 calc R
H69B H 0.2808 0.2285 0.7085 0.019 Uiso 1 1 calc R
C70 C 0.28961(15) 0.17542(8) 0.63222(14) 0.0165(5) Uani 1 1 d .
H70A H 0.2641 0.1539 0.6686 0.020 Uiso 1 1 calc R
H70B H 0.2396 0.1862 0.5947 0.020 Uiso 1 1 calc R
C71 C 0.37149(16) 0.17840(8) 0.51482(14) 0.0189(5) Uani 1 1 d .
H71A H 0.3990 0.2075 0.5312 0.023 Uiso 1 1 calc R
H71B H 0.3128 0.1845 0.4847 0.023 Uiso 1 1 calc R
C72 C 0.43265(17) 0.15406(9) 0.46168(15) 0.0239(5) Uani 1 1 d .
H72A H 0.4919 0.1484 0.4912 0.029 Uiso 1 1 calc R
H72B H 0.4425 0.1730 0.4153 0.029 Uiso 1 1 calc R
C73 C 0.39004(18) 0.10949(9) 0.43350(16) 0.0274(6) Uani 1 1 d .
H73A H 0.3347 0.1153 0.3982 0.033 Uiso 1 1 calc R
H73B H 0.4326 0.0926 0.4032 0.033 Uiso 1 1 calc R
C74 C 0.36685(18) 0.08188(8) 0.50491(16) 0.0257(6) Uani 1 1 d .
H74A H 0.3321 0.0551 0.4860 0.031 Uiso 1 1 calc R
H74B H 0.4233 0.0714 0.5344 0.031 Uiso 1 1 calc R
C75 C 0.31258(16) 0.10828(8) 0.56027(15) 0.0205(5) Uani 1 1 d .
H75A H 0.2523 0.1147 0.5331 0.025 Uiso 1 1 calc R
H75B H 0.3039 0.0897 0.6074 0.025 Uiso 1 1 calc R
C76 C 0.59811(17) 0.05934(8) 0.59832(15) 0.0223(5) Uani 1 1 d .
H76A H 0.5749 0.0517 0.5428 0.027 Uiso 1 1 calc R
C77 C 0.5821(2) 0.01995(9) 0.6510(2) 0.0384(7) Uani 1 1 d .
H77A H 0.5174 0.0136 0.6487 0.058 Uiso 1 1 calc R
H77B H 0.6047 0.0270 0.7057 0.058 Uiso 1 1 calc R
H77C H 0.6139 -0.0064 0.6330 0.058 Uiso 1 1 calc R
C78 C 0.69647(17) 0.07178(9) 0.59931(17) 0.0285(6) Uani 1 1 d .
H78A H 0.7029 0.0976 0.5646 0.043 Uiso 1 1 calc R
H78B H 0.7303 0.0464 0.5805 0.043 Uiso 1 1 calc R
H78C H 0.7200 0.0794 0.6534 0.043 Uiso 1 1 calc R
C1S C 0.9517(3) 0.00742(12) 0.5039(3) 0.0592(10) Uani 1 1 d .
C2S C 0.9199(3) 0.04555(14) 0.4460(3) 0.0642(11) Uani 1 1 d .
C3S C 0.9154(4) 0.03235(19) 0.3593(5) 0.111(2) Uani 1 1 d .
C4S C 0.8831(7) 0.0625(4) 0.2881(8) 0.225(5) Uani 1 1 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
O3 Zr1 O4 102.17(7) .
O3 Zr1 O2 100.22(7) .
O4 Zr1 O2 96.49(6) .
O3 Zr1 O1 99.46(7) .
O4 Zr1 O1 92.80(6) .
O2 Zr1 O1 155.91(6) .
O3 Zr1 N7 166.24(7) .
O4 Zr1 N7 91.50(6) .
O2 Zr1 N7 79.54(6) .
O1 Zr1 N7 78.04(6) .
O3 Zr1 N8 93.79(7) .
O4 Zr1 N8 163.99(7) .
O2 Zr1 N8 81.67(7) .
O1 Zr1 N8 83.29(6) .
N7 Zr1 N8 72.51(6) .
O7 Zr2 O4 104.06(7) .
O7 Zr2 O6 99.74(7) .
O4 Zr2 O6 91.56(7) .
O7 Zr2 O5 99.29(7) .
O4 Zr2 O5 98.43(6) .
O6 Zr2 O5 155.64(6) .
O7 Zr2 N15 167.31(7) .
O4 Zr2 N15 88.51(6) .
O6 Zr2 N15 77.87(6) .
O5 Zr2 N15 80.22(6) .
O7 Zr2 N16 94.33(7) .
O4 Zr2 N16 161.03(6) .
O6 Zr2 N16 80.58(6) .
O5 Zr2 N16 82.95(6) .
N15 Zr2 N16 73.01(6) .
C1 O1 Zr1 142.16(15) .
C10 O2 Zr1 142.79(15) .
C36 O3 Zr1 165.75(17) .
Zr1 O4 Zr2 166.25(9) .
C41 O5 Zr2 141.52(14) .
C50 O6 Zr2 141.19(15) .
C76 O7 Zr2 164.78(16) .
N2 N1 C15 102.1(2) .
N1 N2 N3 118.0(2) .
N1 N2 C2 123.2(2) .
N3 N2 C2 118.6(2) .
N2 N3 C20 102.3(2) .
N5 N4 C23 102.2(2) .
N6 N5 N4 117.9(2) .
N6 N5 C11 120.9(2) .
N4 N5 C11 119.7(2) .
N5 N6 C28 102.3(2) .
C29 N7 C7 109.89(18) .
C29 N7 C8 112.39(18) .
C7 N7 C8 103.47(17) .
C29 N7 Zr1 111.69(14) .
C7 N7 Zr1 109.00(13) .
C8 N7 Zr1 110.06(13) .
C31 N8 C35 107.92(19) .
C31 N8 C30 109.9(2) .
C35 N8 C30 103.39(19) .
C31 N8 Zr1 114.34(15) .
C35 N8 Zr1 114.79(14) .
C30 N8 Zr1 105.90(14) .
N10 N9 C55 102.3(2) .
N9 N10 N11 117.6(2) .
N9 N10 C42 121.6(2) .
N11 N10 C42 120.88(19) .
N10 N11 C60 102.5(2) .
N13 N12 C63 102.2(2) .
N14 N13 N12 117.2(2) .
N14 N13 C51 120.3(2) .
N12 N13 C51 122.4(2) .
N13 N14 C68 103.0(2) .
C69 N15 C48 109.60(17) .
C69 N15 C47 112.33(17) .
C48 N15 C47 103.74(17) .
C69 N15 Zr2 111.40(13) .
C48 N15 Zr2 109.28(13) .
C47 N15 Zr2 110.20(13) .
C70 N16 C71 108.87(17) .
C70 N16 C75 105.97(17) .
C71 N16 C75 108.02(18) .
C70 N16 Zr2 105.29(13) .
C71 N16 Zr2 113.79(14) .
C75 N16 Zr2 114.48(13) .
O1 C1 C2 120.5(2) .
O1 C1 C6 122.3(2) .
C2 C1 C6 117.1(2) .
C3 C2 C1 122.5(2) .
C3 C2 N2 120.1(2) .
C1 C2 N2 117.2(2) .
C2 C3 C4 120.6(2) .
C2 C3 H3B 119.7 .
C4 C3 H3B 119.7 .
C5 C4 C3 117.2(2) .
C5 C4 C21 121.6(2) .
C3 C4 C21 121.2(2) .
C4 C5 C6 123.2(2) .
C4 C5 H5A 118.4 .
C6 C5 H5A 118.4 .
C5 C6 C1 119.3(2) .
C5 C6 C7 119.8(2) .
C1 C6 C7 120.4(2) .
N7 C7 C6 117.1(2) .
N7 C7 H7A 108.0 .
C6 C7 H7A 108.0 .
N7 C7 H7B 108.0 .
C6 C7 H7B 108.0 .
H7A C7 H7B 107.3 .
C9 C8 N7 117.38(19) .
C9 C8 H8A 108.0 .
N7 C8 H8A 108.0 .
C9 C8 H8B 108.0 .
N7 C8 H8B 108.0 .
H8A C8 H8B 107.2 .
C14 C9 C10 119.4(2) .
C14 C9 C8 120.1(2) .
C10 C9 C8 120.0(2) .
O2 C10 C9 121.5(2) .
O2 C10 C11 120.7(2) .
C9 C10 C11 117.8(2) .
C12 C11 C10 122.5(2) .
C12 C11 N5 121.0(2) .
C10 C11 N5 116.5(2) .
C11 C12 C13 120.0(2) .
C11 C12 H12B 120.0 .
C13 C12 H12B 120.0 .
C12 C13 C14 117.9(2) .
C12 C13 C22 121.3(2) .
C14 C13 C22 120.9(2) .
C9 C14 C13 122.4(2) .
C9 C14 H14B 118.8 .
C13 C14 H14B 118.8 .
N1 C15 C20 108.8(2) .
N1 C15 C16 131.0(3) .
C20 C15 C16 120.2(3) .
C17 C16 C15 116.9(3) .
C17 C16 H16A 121.5 .
C15 C16 H16A 121.5 .
C16 C17 C18 122.4(3) .
C16 C17 H17A 118.8 .
C18 C17 H17A 118.8 .
C19 C18 C17 122.0(3) .
C19 C18 H18A 119.0 .
C17 C18 H18A 119.0 .
C18 C19 C20 116.7(3) .
C18 C19 H19A 121.6 .
C20 C19 H19A 121.6 .
N3 C20 C15 108.8(2) .
N3 C20 C19 129.6(3) .
C15 C20 C19 121.7(3) .
C4 C21 H21A 109.5 .
C4 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C4 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C13 C22 H22A 109.5 .
C13 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C13 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
N4 C23 C28 108.8(2) .
N4 C23 C24 130.0(3) .
C28 C23 C24 121.1(2) .
C25 C24 C23 116.6(3) .
C25 C24 H24A 121.7 .
C23 C24 H24A 121.7 .
C24 C25 C26 122.4(3) .
C24 C25 H25A 118.8 .
C26 C25 H25A 118.8 .
C27 C26 C25 121.8(3) .
C27 C26 H26A 119.1 .
C25 C26 H26A 119.1 .
C26 C27 C28 116.6(3) .
C26 C27 H27A 121.7 .
C28 C27 H27A 121.7 .
N6 C28 C23 108.8(2) .
N6 C28 C27 129.7(3) .
C23 C28 C27 121.4(3) .
N7 C29 C30 113.0(2) .
N7 C29 H29A 109.0 .
C30 C29 H29A 109.0 .
N7 C29 H29B 109.0 .
C30 C29 H29B 109.0 .
H29A C29 H29B 107.8 .
C29 C30 N8 113.8(2) .
C29 C30 H30A 108.8 .
N8 C30 H30A 108.8 .
C29 C30 H30B 108.8 .
N8 C30 H30B 108.8 .
H30A C30 H30B 107.7 .
N8 C31 C32 112.0(2) .
N8 C31 H31A 109.2 .
C32 C31 H31A 109.2 .
N8 C31 H31B 109.2 .
C32 C31 H31B 109.2 .
H31A C31 H31B 107.9 .
C31 C32 C33 110.8(2) .
C31 C32 H32A 109.5 .
C33 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
C33 C32 H32B 109.5 .
H32A C32 H32B 108.1 .
C34 C33 C32 109.7(2) .
C34 C33 H33A 109.7 .
C32 C33 H33A 109.7 .
C34 C33 H33B 109.7 .
C32 C33 H33B 109.7 .
H33A C33 H33B 108.2 .
C35 C34 C33 111.2(2) .
C35 C34 H34A 109.4 .
C33 C34 H34A 109.4 .
C35 C34 H34B 109.4 .
C33 C34 H34B 109.4 .
H34A C34 H34B 108.0 .
N8 C35 C34 113.6(2) .
N8 C35 H35A 108.9 .
C34 C35 H35A 108.9 .
N8 C35 H35B 108.9 .
C34 C35 H35B 108.9 .
H35A C35 H35B 107.7 .
O3 C36 C37 109.3(2) .
O3 C36 C38 109.1(2) .
C37 C36 C38 112.9(3) .
O3 C36 H36A 108.5 .
C37 C36 H36A 108.5 .
C38 C36 H36A 108.5 .
C36 C37 H37A 109.5 .
C36 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C36 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C36 C38 H38A 109.5 .
C36 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C36 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
O5 C41 C42 121.5(2) .
O5 C41 C46 121.3(2) .
C42 C41 C46 117.2(2) .
C43 C42 C41 122.4(2) .
C43 C42 N10 119.1(2) .
C41 C42 N10 118.5(2) .
C42 C43 C44 120.4(2) .
C42 C43 H43A 119.8 .
C44 C43 H43A 119.8 .
C43 C44 C45 117.8(2) .
C43 C44 C61 121.4(2) .
C45 C44 C61 120.8(2) .
C44 C45 C46 122.2(2) .
C44 C45 H45A 118.9 .
C46 C45 H45A 118.9 .
C45 C46 C41 119.9(2) .
C45 C46 C47 120.4(2) .
C41 C46 C47 119.5(2) .
N15 C47 C46 117.23(19) .
N15 C47 H47A 108.0 .
C46 C47 H47A 108.0 .
N15 C47 H47B 108.0 .
C46 C47 H47B 108.0 .
H47A C47 H47B 107.2 .
N15 C48 C49 116.96(19) .
N15 C48 H48A 108.1 .
C49 C48 H48A 108.1 .
N15 C48 H48B 108.1 .
C49 C48 H48B 108.1 .
H48A C48 H48B 107.3 .
C54 C49 C50 119.1(2) .
C54 C49 C48 118.8(2) .
C50 C49 C48 121.6(2) .
O6 C50 C51 120.6(2) .
O6 C50 C49 122.1(2) .
C51 C50 C49 117.3(2) .
C52 C51 C50 122.4(2) .
C52 C51 N13 119.5(2) .
C50 C51 N13 117.9(2) .
C53 C52 C51 120.6(2) .
C53 C52 H52A 119.7 .
C51 C52 H52A 119.7 .
C52 C53 C54 117.5(2) .
C52 C53 C62 121.6(2) .
C54 C53 C62 120.8(2) .
C49 C54 C53 123.1(2) .
C49 C54 H54A 118.5 .
C53 C54 H54A 118.5 .
N9 C55 C60 108.9(2) .
N9 C55 C56 130.6(3) .
C60 C55 C56 120.5(3) .
C57 C56 C55 116.8(3) .
C57 C56 H56A 121.6 .
C55 C56 H56A 121.6 .
C56 C57 C58 122.5(3) .
C56 C57 H57A 118.7 .
C58 C57 H57A 118.7 .
C59 C58 C57 122.0(3) .
C59 C58 H58A 119.0 .
C57 C58 H58A 119.0 .
C58 C59 C60 116.7(3) .
C58 C59 H59A 121.7 .
C60 C59 H59A 121.7 .
N11 C60 C55 108.8(2) .
N11 C60 C59 129.8(3) .
C55 C60 C59 121.4(2) .
C44 C61 H61A 109.5 .
C44 C61 H61B 109.5 .
H61A C61 H61B 109.5 .
C44 C61 H61C 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
C53 C62 H62A 109.5 .
C53 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C53 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
N12 C63 C68 109.1(2) .
N12 C63 C64 130.3(3) .
C68 C63 C64 120.6(3) .
C65 C64 C63 116.6(3) .
C65 C64 H64A 121.7 .
C63 C64 H64A 121.7 .
C64 C65 C66 122.6(3) .
C64 C65 H65A 118.7 .
C66 C65 H65A 118.7 .
C67 C66 C65 121.7(3) .
C67 C66 H66A 119.2 .
C65 C66 H66A 119.2 .
C66 C67 C68 117.1(3) .
C66 C67 H67A 121.4 .
C68 C67 H67A 121.4 .
N14 C68 C63 108.6(2) .
N14 C68 C67 130.1(3) .
C63 C68 C67 121.3(3) .
N15 C69 C70 112.76(18) .
N15 C69 H69A 109.0 .
C70 C69 H69A 109.0 .
N15 C69 H69B 109.0 .
C70 C69 H69B 109.0 .
H69A C69 H69B 107.8 .
N16 C70 C69 113.76(18) .
N16 C70 H70A 108.8 .
C69 C70 H70A 108.8 .
N16 C70 H70B 108.8 .
C69 C70 H70B 108.8 .
H70A C70 H70B 107.7 .
N16 C71 C72 111.78(19) .
N16 C71 H71A 109.3 .
C72 C71 H71A 109.3 .
N16 C71 H71B 109.3 .
C72 C71 H71B 109.3 .
H71A C71 H71B 107.9 .
C71 C72 C73 110.2(2) .
C71 C72 H72A 109.6 .
C73 C72 H72A 109.6 .
C71 C72 H72B 109.6 .
C73 C72 H72B 109.6 .
H72A C72 H72B 108.1 .
C74 C73 C72 109.7(2) .
C74 C73 H73A 109.7 .
C72 C73 H73A 109.7 .
C74 C73 H73B 109.7 .
C72 C73 H73B 109.7 .
H73A C73 H73B 108.2 .
C75 C74 C73 112.4(2) .
C75 C74 H74A 109.1 .
C73 C74 H74A 109.1 .
C75 C74 H74B 109.1 .
C73 C74 H74B 109.1 .
H74A C74 H74B 107.9 .
N16 C75 C74 113.2(2) .
N16 C75 H75A 108.9 .
C74 C75 H75A 108.9 .
N16 C75 H75B 108.9 .
C74 C75 H75B 108.9 .
H75A C75 H75B 107.8 .
O7 C76 C77 109.3(2) .
O7 C76 C78 108.6(2) .
C77 C76 C78 112.9(2) .
O7 C76 H76A 108.7 .
C77 C76 H76A 108.7 .
C78 C76 H76A 108.7 .
C76 C77 H77A 109.5 .
C76 C77 H77B 109.5 .
H77A C77 H77B 109.5 .
C76 C77 H77C 109.5 .
H77A C77 H77C 109.5 .
H77B C77 H77C 109.5 .
C76 C78 H78A 109.5 .
C76 C78 H78B 109.5 .
H78A C78 H78B 109.5 .
C76 C78 H78C 109.5 .
H78A C78 H78C 109.5 .
H78B C78 H78C 109.5 .
C1S C1S C2S 113.3(4) 3_756
C3S C2S C1S 114.1(4) .
C2S C3S C4S 126.0(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O3 1.9128(16) .
Zr1 O4 1.9552(16) .
Zr1 O2 2.0428(15) .
Zr1 O1 2.0646(15) .
Zr1 N7 2.4765(19) .
Zr1 N8 2.550(2) .
Zr2 O7 1.9177(16) .
Zr2 O4 1.9552(16) .
Zr2 O6 2.0461(16) .
Zr2 O5 2.0498(15) .
Zr2 N15 2.4594(19) .
Zr2 N16 2.5725(19) .
O1 C1 1.326(3) .
O2 C10 1.332(3) .
O3 C36 1.412(3) .
O5 C41 1.328(3) .
O6 C50 1.322(3) .
O7 C76 1.419(3) .
N1 N2 1.316(3) .
N1 C15 1.364(3) .
N2 N3 1.333(3) .
N2 C2 1.435(3) .
N3 C20 1.352(3) .
N4 N5 1.336(3) .
N4 C23 1.353(3) .
N5 N6 1.329(3) .
N5 C11 1.433(3) .
N6 C28 1.353(3) .
N7 C29 1.481(3) .
N7 C7 1.496(3) .
N7 C8 1.508(3) .
N8 C31 1.469(3) .
N8 C35 1.491(3) .
N8 C30 1.509(3) .
N9 N10 1.330(3) .
N9 C55 1.354(3) .
N10 N11 1.333(3) .
N10 C42 1.433(3) .
N11 C60 1.350(3) .
N12 N13 1.337(3) .
N12 C63 1.357(3) .
N13 N14 1.330(3) .
N13 C51 1.435(3) .
N14 C68 1.350(3) .
N15 C69 1.485(3) .
N15 C48 1.499(3) .
N15 C47 1.503(3) .
N16 C70 1.490(3) .
N16 C71 1.494(3) .
N16 C75 1.499(3) .
C1 C2 1.402(3) .
C1 C6 1.406(3) .
C2 C3 1.384(3) .
C3 C4 1.389(4) .
C3 H3B 0.9500 .
C4 C5 1.389(3) .
C4 C21 1.513(3) .
C5 C6 1.394(3) .
C5 H5A 0.9500 .
C6 C7 1.502(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.500(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.396(3) .
C9 C10 1.398(3) .
C10 C11 1.398(3) .
C11 C12 1.386(3) .
C12 C13 1.390(4) .
C12 H12B 0.9500 .
C13 C14 1.397(4) .
C13 C22 1.515(3) .
C14 H14B 0.9500 .
C15 C20 1.396(4) .
C15 C16 1.414(4) .
C16 C17 1.369(4) .
C16 H16A 0.9500 .
C17 C18 1.397(4) .
C17 H17A 0.9500 .
C18 C19 1.358(4) .
C18 H18A 0.9500 .
C19 C20 1.417(4) .
C19 H19A 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C28 1.411(4) .
C23 C24 1.412(4) .
C24 C25 1.366(4) .
C24 H24A 0.9500 .
C25 C26 1.421(4) .
C25 H25A 0.9500 .
C26 C27 1.371(4) .
C26 H26A 0.9500 .
C27 C28 1.412(4) .
C27 H27A 0.9500 .
C29 C30 1.483(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.498(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.535(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.533(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.516(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.503(4) .
C36 C38 1.511(4) .
C36 H36A 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C41 C42 1.400(3) .
C41 C46 1.401(3) .
C42 C43 1.386(3) .
C43 C44 1.387(3) .
C43 H43A 0.9500 .
C44 C45 1.393(3) .
C44 C61 1.512(3) .
C45 C46 1.396(3) .
C45 H45A 0.9500 .
C46 C47 1.506(3) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.505(3) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C54 1.392(3) .
C49 C50 1.413(3) .
C50 C51 1.399(3) .
C51 C52 1.385(3) .
C52 C53 1.382(4) .
C52 H52A 0.9500 .
C53 C54 1.395(3) .
C53 C62 1.512(3) .
C54 H54A 0.9500 .
C55 C60 1.404(4) .
C55 C56 1.415(4) .
C56 C57 1.361(4) .
C56 H56A 0.9500 .
C57 C58 1.403(4) .
C57 H57A 0.9500 .
C58 C59 1.361(4) .
C58 H58A 0.9500 .
C59 C60 1.412(4) .
C59 H59A 0.9500 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C68 1.402(4) .
C63 C64 1.416(4) .
C64 C65 1.362(4) .
C64 H64A 0.9500 .
C65 C66 1.408(5) .
C65 H65A 0.9500 .
C66 C67 1.357(4) .
C66 H66A 0.9500 .
C67 C68 1.411(4) .
C67 H67A 0.9500 .
C69 C70 1.509(3) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.522(3) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.532(4) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.530(4) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.514(3) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.509(4) .
C76 C78 1.510(4) .
C76 H76A 1.0000 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C1S C1S 1.522(7) 3_756
C1S C2S 1.550(6) .
C2S C3S 1.517(8) .
C3S C4S 1.548(12) .
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
O3 Zr1 O1 C1 -177.0(2) .
O4 Zr1 O1 C1 -74.1(2) .
O2 Zr1 O1 C1 38.6(3) .
N7 Zr1 O1 C1 16.8(2) .
N8 Zr1 O1 C1 90.3(2) .
O3 Zr1 O2 C10 -163.2(2) .
O4 Zr1 O2 C10 93.2(2) .
O1 Zr1 O2 C10 -18.8(3) .
N7 Zr1 O2 C10 2.9(2) .
N8 Zr1 O2 C10 -70.8(2) .
O4 Zr1 O3 C36 23.8(6) .
O2 Zr1 O3 C36 -75.2(6) .
O1 Zr1 O3 C36 118.7(6) .
N7 Zr1 O3 C36 -163.0(6) .
N8 Zr1 O3 C36 -157.4(6) .
O3 Zr1 O4 Zr2 -40.1(4) .
O2 Zr1 O4 Zr2 61.8(4) .
O1 Zr1 O4 Zr2 -140.4(4) .
N7 Zr1 O4 Zr2 141.5(4) .
N8 Zr1 O4 Zr2 144.3(3) .
O7 Zr2 O4 Zr1 -54.7(4) .
O6 Zr2 O4 Zr1 -155.1(4) .
O5 Zr2 O4 Zr1 47.2(4) .
N15 Zr2 O4 Zr1 127.1(4) .
N16 Zr2 O4 Zr1 140.0(3) .
O7 Zr2 O5 C41 -158.0(2) .
O4 Zr2 O5 C41 96.1(2) .
O6 Zr2 O5 C41 -17.0(3) .
N15 Zr2 O5 C41 9.1(2) .
N16 Zr2 O5 C41 -64.8(2) .
O7 Zr2 O6 C50 -165.1(2) .
O4 Zr2 O6 C50 -60.5(2) .
O5 Zr2 O6 C50 54.0(3) .
N15 Zr2 O6 C50 27.6(2) .
N16 Zr2 O6 C50 102.1(2) .
O4 Zr2 O7 C76 35.5(6) .
O6 Zr2 O7 C76 129.6(6) .
O5 Zr2 O7 C76 -65.7(6) .
N15 Zr2 O7 C76 -152.4(5) .
N16 Zr2 O7 C76 -149.2(6) .
C15 N1 N2 N3 0.2(3) .
C15 N1 N2 C2 -175.2(2) .
N1 N2 N3 C20 0.1(3) .
C2 N2 N3 C20 175.7(2) .
C23 N4 N5 N6 -0.4(3) .
C23 N4 N5 C11 -166.8(2) .
N4 N5 N6 C28 0.6(3) .
C11 N5 N6 C28 166.8(2) .
O3 Zr1 N7 C29 -2.3(4) .
O4 Zr1 N7 C29 171.16(15) .
O2 Zr1 N7 C29 -92.52(15) .
O1 Zr1 N7 C29 78.61(15) .
N8 Zr1 N7 C29 -8.04(14) .
O3 Zr1 N7 C7 -123.9(3) .
O4 Zr1 N7 C7 49.55(14) .
O2 Zr1 N7 C7 145.87(15) .
O1 Zr1 N7 C7 -43.00(14) .
N8 Zr1 N7 C7 -129.65(15) .
O3 Zr1 N7 C8 123.3(3) .
O4 Zr1 N7 C8 -63.28(14) .
O2 Zr1 N7 C8 33.04(14) .
O1 Zr1 N7 C8 -155.83(15) .
N8 Zr1 N7 C8 117.52(15) .
O3 Zr1 N8 C31 -75.89(17) .
O4 Zr1 N8 C31 99.8(3) .
O2 Zr1 N8 C31 -175.68(17) .
O1 Zr1 N8 C31 23.20(16) .
N7 Zr1 N8 C31 102.73(17) .
O3 Zr1 N8 C35 49.62(17) .
O4 Zr1 N8 C35 -134.7(2) .
O2 Zr1 N8 C35 -50.18(16) .
O1 Zr1 N8 C35 148.71(17) .
N7 Zr1 N8 C35 -131.76(17) .
O3 Zr1 N8 C30 163.00(15) .
O4 Zr1 N8 C30 -21.3(3) .
O2 Zr1 N8 C30 63.20(15) .
O1 Zr1 N8 C30 -97.91(15) .
N7 Zr1 N8 C30 -18.38(14) .
C55 N9 N10 N11 0.2(3) .
C55 N9 N10 C42 -178.4(2) .
N9 N10 N11 C60 0.1(3) .
C42 N10 N11 C60 178.8(2) .
C63 N12 N13 N14 0.1(3) .
C63 N12 N13 C51 177.8(2) .
N12 N13 N14 C68 0.0(3) .
C51 N13 N14 C68 -177.8(2) .
O7 Zr2 N15 C69 -5.9(4) .
O4 Zr2 N15 C69 166.45(14) .
O6 Zr2 N15 C69 74.54(14) .
O5 Zr2 N15 C69 -94.74(14) .
N16 Zr2 N15 C69 -9.19(13) .
O7 Zr2 N15 C48 -127.1(3) .
O4 Zr2 N15 C48 45.21(14) .
O6 Zr2 N15 C48 -46.71(14) .
O5 Zr2 N15 C48 144.02(14) .
N16 Zr2 N15 C48 -130.43(14) .
O7 Zr2 N15 C47 119.5(3) .
O4 Zr2 N15 C47 -68.17(14) .
O6 Zr2 N15 C47 -160.09(14) .
O5 Zr2 N15 C47 30.64(13) .
N16 Zr2 N15 C47 116.19(14) .
O7 Zr2 N16 C70 162.69(13) .
O4 Zr2 N16 C70 -31.6(3) .
O6 Zr2 N16 C70 -98.14(13) .
O5 Zr2 N16 C70 63.84(13) .
N15 Zr2 N16 C70 -18.04(13) .
O7 Zr2 N16 C71 -78.17(15) .
O4 Zr2 N16 C71 87.6(2) .
O6 Zr2 N16 C71 21.01(14) .
O5 Zr2 N16 C71 -177.02(15) .
N15 Zr2 N16 C71 101.10(15) .
O7 Zr2 N16 C75 46.73(16) .
O4 Zr2 N16 C75 -147.53(19) .
O6 Zr2 N16 C75 145.90(16) .
O5 Zr2 N16 C75 -52.12(15) .
N15 Zr2 N16 C75 -134.00(16) .
Zr1 O1 C1 C2 176.93(17) .
Zr1 O1 C1 C6 -1.0(4) .
O1 C1 C2 C3 -179.1(2) .
C6 C1 C2 C3 -1.1(3) .
O1 C1 C2 N2 -4.6(3) .
C6 C1 C2 N2 173.4(2) .
N1 N2 C2 C3 -89.0(3) .
N3 N2 C2 C3 95.6(3) .
N1 N2 C2 C1 96.3(3) .
N3 N2 C2 C1 -79.0(3) .
C1 C2 C3 C4 -0.9(4) .
N2 C2 C3 C4 -175.3(2) .
C2 C3 C4 C5 1.5(4) .
C2 C3 C4 C21 179.2(2) .
C3 C4 C5 C6 -0.2(4) .
C21 C4 C5 C6 -177.9(2) .
C4 C5 C6 C1 -1.8(4) .
C4 C5 C6 C7 170.1(2) .
O1 C1 C6 C5 -179.6(2) .
C2 C1 C6 C5 2.4(3) .
O1 C1 C6 C7 8.5(3) .
C2 C1 C6 C7 -169.5(2) .
C29 N7 C7 C6 -55.6(3) .
C8 N7 C7 C6 -175.8(2) .
Zr1 N7 C7 C6 67.1(2) .
C5 C6 C7 N7 139.1(2) .
C1 C6 C7 N7 -49.0(3) .
C29 N7 C8 C9 61.3(3) .
C7 N7 C8 C9 179.8(2) .
Zr1 N7 C8 C9 -63.8(2) .
N7 C8 C9 C14 -133.8(2) .
N7 C8 C9 C10 53.7(3) .
Zr1 O2 C10 C9 -16.7(4) .
Zr1 O2 C10 C11 163.71(18) .
C14 C9 C10 O2 178.7(2) .
C8 C9 C10 O2 -8.8(3) .
C14 C9 C10 C11 -1.7(3) .
C8 C9 C10 C11 170.8(2) .
O2 C10 C11 C12 -179.4(2) .
C9 C10 C11 C12 1.0(4) .
O2 C10 C11 N5 3.3(3) .
C9 C10 C11 N5 -176.4(2) .
N6 N5 C11 C12 104.5(3) .
N4 N5 C11 C12 -89.5(3) .
N6 N5 C11 C10 -78.1(3) .
N4 N5 C11 C10 87.9(3) .
C10 C11 C12 C13 0.6(4) .
N5 C11 C12 C13 177.8(2) .
C11 C12 C13 C14 -1.4(4) .
C11 C12 C13 C22 179.1(2) .
C10 C9 C14 C13 0.9(4) .
C8 C9 C14 C13 -171.6(2) .
C12 C13 C14 C9 0.7(4) .
C22 C13 C14 C9 -179.8(2) .
N2 N1 C15 C20 -0.4(3) .
N2 N1 C15 C16 179.1(3) .
N1 C15 C16 C17 -179.6(3) .
C20 C15 C16 C17 0.0(5) .
C15 C16 C17 C18 -1.3(5) .
C16 C17 C18 C19 1.5(5) .
C17 C18 C19 C20 -0.4(4) .
N2 N3 C20 C15 -0.4(3) .
N2 N3 C20 C19 179.4(3) .
N1 C15 C20 N3 0.6(3) .
C16 C15 C20 N3 -179.1(3) .
N1 C15 C20 C19 -179.3(2) .
C16 C15 C20 C19 1.1(4) .
C18 C19 C20 N3 179.4(3) .
C18 C19 C20 C15 -0.8(4) .
N5 N4 C23 C28 0.1(2) .
N5 N4 C23 C24 176.8(2) .
N4 C23 C24 C25 -175.9(2) .
C28 C23 C24 C25 0.5(4) .
C23 C24 C25 C26 -1.7(4) .
C24 C25 C26 C27 1.4(4) .
C25 C26 C27 C28 0.3(4) .
N5 N6 C28 C23 -0.4(3) .
N5 N6 C28 C27 -178.2(3) .
N4 C23 C28 N6 0.2(3) .
C24 C23 C28 N6 -176.8(2) .
N4 C23 C28 C27 178.2(2) .
C24 C23 C28 C27 1.1(4) .
C26 C27 C28 N6 176.0(3) .
C26 C27 C28 C23 -1.5(4) .
C7 N7 C29 C30 156.5(2) .
C8 N7 C29 C30 -88.9(2) .
Zr1 N7 C29 C30 35.4(2) .
N7 C29 C30 N8 -57.0(3) .
C31 N8 C30 C29 -78.8(3) .
C35 N8 C30 C29 166.3(2) .
Zr1 N8 C30 C29 45.2(2) .
C35 N8 C31 C32 -61.0(3) .
C30 N8 C31 C32 -173.0(2) .
Zr1 N8 C31 C32 68.1(2) .
N8 C31 C32 C33 60.7(3) .
C31 C32 C33 C34 -53.6(3) .
C32 C33 C34 C35 50.1(3) .
C31 N8 C35 C34 58.0(3) .
C30 N8 C35 C34 174.4(2) .
Zr1 N8 C35 C34 -70.8(2) .
C33 C34 C35 N8 -54.1(3) .
Zr1 O3 C36 C37 -91.6(7) .
Zr1 O3 C36 C38 32.3(7) .
Zr2 O5 C41 C42 156.97(18) .
Zr2 O5 C41 C46 -22.8(4) .
O5 C41 C42 C43 -177.6(2) .
C46 C41 C42 C43 2.2(3) .
O5 C41 C42 N10 2.0(3) .
C46 C41 C42 N10 -178.2(2) .
N9 N10 C42 C43 -79.4(3) .
N11 N10 C42 C43 102.0(3) .
N9 N10 C42 C41 101.0(3) .
N11 N10 C42 C41 -77.6(3) .
C41 C42 C43 C44 0.4(4) .
N10 C42 C43 C44 -179.2(2) .
C42 C43 C44 C45 -1.9(4) .
C42 C43 C44 C61 178.3(2) .
C43 C44 C45 C46 0.9(4) .
C61 C44 C45 C46 -179.4(2) .
C44 C45 C46 C41 1.7(4) .
C44 C45 C46 C47 -173.4(2) .
O5 C41 C46 C45 176.6(2) .
C42 C41 C46 C45 -3.2(3) .
O5 C41 C46 C47 -8.2(3) .
C42 C41 C46 C47 172.0(2) .
C69 N15 C47 C46 61.0(2) .
C48 N15 C47 C46 179.26(19) .
Zr2 N15 C47 C46 -63.9(2) .
C45 C46 C47 N15 -129.3(2) .
C41 C46 C47 N15 55.5(3) .
C69 N15 C48 C49 -57.4(2) .
C47 N15 C48 C49 -177.51(19) .
Zr2 N15 C48 C49 65.0(2) .
N15 C48 C49 C54 143.9(2) .
N15 C48 C49 C50 -44.2(3) .
Zr2 O6 C50 C51 166.44(17) .
Zr2 O6 C50 C49 -12.1(4) .
C54 C49 C50 O6 -178.9(2) .
C48 C49 C50 O6 9.2(3) .
C54 C49 C50 C51 2.6(3) .
C48 C49 C50 C51 -169.4(2) .
O6 C50 C51 C52 179.2(2) .
C49 C50 C51 C52 -2.2(3) .
O6 C50 C51 N13 -5.2(3) .
C49 C50 C51 N13 173.4(2) .
N14 N13 C51 C52 119.3(3) .
N12 N13 C51 C52 -58.4(3) .
N14 N13 C51 C50 -56.5(3) .
N12 N13 C51 C50 125.8(2) .
C50 C51 C52 C53 0.1(4) .
N13 C51 C52 C53 -175.5(2) .
C51 C52 C53 C54 1.6(4) .
C51 C52 C53 C62 178.7(2) .
C50 C49 C54 C53 -0.9(3) .
C48 C49 C54 C53 171.2(2) .
C52 C53 C54 C49 -1.2(4) .
C62 C53 C54 C49 -178.3(2) .
N10 N9 C55 C60 -0.5(3) .
N10 N9 C55 C56 179.9(3) .
N9 C55 C56 C57 178.9(3) .
C60 C55 C56 C57 -0.6(4) .
C55 C56 C57 C58 -0.2(4) .
C56 C57 C58 C59 0.7(5) .
C57 C58 C59 C60 -0.5(4) .
N10 N11 C60 C55 -0.4(3) .
N10 N11 C60 C59 178.9(3) .
N9 C55 C60 N11 0.6(3) .
C56 C55 C60 N11 -179.8(2) .
N9 C55 C60 C59 -178.7(2) .
C56 C55 C60 C59 0.9(4) .
C58 C59 C60 N11 -179.5(3) .
C58 C59 C60 C55 -0.3(4) .
N13 N12 C63 C68 -0.1(3) .
N13 N12 C63 C64 -179.8(3) .
N12 C63 C64 C65 179.4(3) .
C68 C63 C64 C65 -0.1(4) .
C63 C64 C65 C66 -1.1(4) .
C64 C65 C66 C67 1.6(5) .
C65 C66 C67 C68 -0.8(4) .
N13 N14 C68 C63 -0.1(3) .
N13 N14 C68 C67 178.7(3) .
N12 C63 C68 N14 0.2(3) .
C64 C63 C68 N14 179.8(2) .
N12 C63 C68 C67 -178.8(2) .
C64 C63 C68 C67 0.9(4) .
C66 C67 C68 N14 -179.1(3) .
C66 C67 C68 C63 -0.4(4) .
C48 N15 C69 C70 157.60(19) .
C47 N15 C69 C70 -87.6(2) .
Zr2 N15 C69 C70 36.5(2) .
C71 N16 C70 C69 -77.4(2) .
C75 N16 C70 C69 166.60(19) .
Zr2 N16 C70 C69 44.9(2) .
N15 C69 C70 N16 -58.2(3) .
C70 N16 C71 C72 -174.94(19) .
C75 N16 C71 C72 -60.3(2) .
Zr2 N16 C71 C72 68.0(2) .
N16 C71 C72 C73 60.7(3) .
C71 C72 C73 C74 -54.1(3) .
C72 C73 C74 C75 51.3(3) .
C70 N16 C75 C74 173.3(2) .
C71 N16 C75 C74 56.8(2) .
Zr2 N16 C75 C74 -71.1(2) .
C73 C74 C75 N16 -54.0(3) .
Zr2 O7 C76 C77 45.0(7) .
Zr2 O7 C76 C78 -78.5(6) .
C1S C1S C2S C3S 64.5(6) 3_756
C1S C2S C3S C4S 177.7(6) .
