#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:54:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178706 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/17/4081793.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_4081793
loop_
_publ_author_name
'El-Zoghbi, Ibrahim'
'Kebdani, Myriam'
'Whitehorne, Todd J. J.'
'Schaper, Frank'
_publ_section_title
;
 Selective and Nonselective Aza-Michael Additions Catalyzed by a Chiral
 Zirconium Bis-Diketiminate Complex
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6986
_journal_paper_doi               10.1021/om400544z
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C34 H42 F6 N4 O6 S2 Zr'
_chemical_formula_weight         872.05
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.0942(10)
_cell_length_b                   11.4367(4)
_cell_length_c                   17.0337(5)
_cell_measurement_reflns_used    7542
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.92
_cell_measurement_theta_min      3.48
_cell_volume                     7421.1(4)
_computing_cell_refinement       'SAINT V8.30C(Bruker AXS)'
_computing_data_collection       'APEX2  (Bruker AXS)'
_computing_data_reduction        'SAINT V8.30C(Bruker AXS)'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Quazar MX'
_diffrn_radiation_source         'Incoatec I\muS Microsource '
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.095
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            103102
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.867
_diffrn_reflns_theta_min         2.320
_exptl_absorpt_coefficient_mu    4.186
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2012)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_ls_abs_structure_details
'Flack, H.D. and Schwarzenbach, D. (1999), XXXX Friedel Pairs'
_refine_ls_abs_structure_Flack   0.32(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         14451
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1495P)²+1.0871P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2023
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                12216
_reflns_number_total             14451
_cod_data_source_file            om400544z_si_002.cif
_cod_data_source_block           TODD31
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               4081793
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.787
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zr1 Zr 0.55543(2) 0.75746(7) 0.07090(5) 0.0280(2) Uani 1 1 d . .
Zr2 Zr 0.80557(2) 0.73484(7) 0.92197(4) 0.0244(2) Uani 1 1 d . .
F34A F 0.4889(2) 1.1389(9) 0.0634(6) 0.079(3) Uani 1 1 d . .
F35A F 0.6336(3) 1.0774(10) 0.0105(12) 0.141(7) Uani 1 1 d . .
F74A F 0.85970(19) 1.1146(6) 0.9199(5) 0.0515(16) Uani 1 1 d . .
F75A F 0.71455(19) 1.0192(8) 0.8394(5) 0.057(2) Uani 1 1 d . .
F34B F 0.4990(3) 1.2190(9) 0.1737(7) 0.084(3) Uani 1 1 d . .
F35B F 0.6861(2) 1.0245(9) 0.0276(6) 0.077(3) Uani 1 1 d . .
F74B F 0.8862(2) 1.0449(7) 1.0218(4) 0.0524(18) Uani 1 1 d . .
F75B F 0.7264(2) 1.0756(6) 0.7215(5) 0.0516(18) Uani 1 1 d . .
F34C F 0.4692(2) 1.0578(9) 0.1654(7) 0.080(3) Uani 1 1 d . .
F35C F 0.6546(3) 0.9551(13) -0.0655(6) 0.104(4) Uani 1 1 d . .
F74C F 0.91622(18) 1.0964(6) 0.9203(5) 0.0561(19) Uani 1 1 d . .
F75C F 0.7147(2) 0.8956(7) 0.7448(5) 0.062(2) Uani 1 1 d . .
N1 N 0.5493(3) 0.8213(10) -0.0569(6) 0.042(2) Uani 1 1 d . .
N2 N 0.5548(2) 0.5978(9) 0.0072(6) 0.041(2) Uani 1 1 d . .
N3 N 0.5929(2) 0.6359(9) 0.1207(6) 0.038(2) Uani 1 1 d . .
N4 N 0.5249(2) 0.6895(10) 0.1676(6) 0.043(2) Uani 1 1 d . .
N11 N 0.7939(2) 0.8321(8) 1.0353(5) 0.0322(19) Uani 1 1 d . .
N12 N 0.8149(2) 0.6017(7) 1.0101(5) 0.0309(18) Uani 1 1 d . .
N13 N 0.8488(2) 0.6233(8) 0.8865(6) 0.0313(18) Uani 1 1 d . .
N14 N 0.7786(2) 0.6146(8) 0.8426(5) 0.0294(17) Uani 1 1 d . .
O1 O 0.5634(3) 1.1150(8) 0.1180(6) 0.053(2) Uani 1 1 d . .
O2 O 0.5376(3) 1.0089(9) 0.2291(6) 0.059(3) Uani 1 1 d . .
O3 O 0.5312(2) 0.9299(7) 0.1005(5) 0.0417(18) Uani 1 1 d . .
O4 O 0.6455(3) 0.9163(10) 0.1511(6) 0.061(3) Uani 1 1 d . .
O5 O 0.6599(2) 0.7737(8) 0.0461(7) 0.055(2) Uani 1 1 d . .
O6 O 0.6026(2) 0.8642(8) 0.0523(5) 0.044(2) Uani 1 1 d . .
O7 O 0.8866(2) 0.9144(8) 0.8213(5) 0.050(2) Uani 1 1 d . .
O8 O 0.9091(2) 0.8333(8) 0.9445(6) 0.052(2) Uani 1 1 d . .
O9 O 0.84667(18) 0.8671(7) 0.9275(5) 0.0373(16) Uani 1 1 d . .
O10 O 0.7890(3) 0.9143(8) 0.7162(5) 0.052(2) Uani 1 1 d . .
O11 O 0.7916(2) 1.0744(7) 0.8113(5) 0.0435(19) Uani 1 1 d . .
O12 O 0.77669(18) 0.8758(6) 0.8548(4) 0.0320(15) Uani 1 1 d . .
S1 S 0.53755(8) 1.0370(3) 0.14948(19) 0.0445(7) Uani 1 1 d . .
S2 S 0.63988(7) 0.8739(3) 0.07318(18) 0.0404(6) Uani 1 1 d . .
S3 S 0.88286(7) 0.8995(2) 0.90361(17) 0.0364(6) Uani 1 1 d . .
S4 S 0.77740(7) 0.9613(2) 0.78939(16) 0.0368(6) Uani 1 1 d . .
C1 C 0.4925(4) 0.8428(16) -0.1293(9) 0.064(4) Uani 1 1 d . .
H1A H 0.5058 0.8924 -0.1635 0.096 Uiso 1 1 calc R U
H1B H 0.4747 0.8881 -0.1035 0.096 Uiso 1 1 calc R U
H1C H 0.4816 0.7819 -0.1595 0.096 Uiso 1 1 calc R U
C2 C 0.5172(3) 0.7875(13) -0.0668(7) 0.044(3) Uani 1 1 d . .
C3 C 0.5032(3) 0.6976(13) -0.0215(7) 0.044(3) Uani 1 1 d . .
H3 H 0.4807 0.7065 -0.0015 0.053 Uiso 1 1 calc R U
C4 C 0.5210(3) 0.5972(11) -0.0048(8) 0.044(3) Uani 1 1 d . .
C5 C 0.4988(4) 0.4801(16) 0.0073(12) 0.074(5) Uani 1 1 d . .
H5A H 0.5054 0.4440 0.0560 0.111 Uiso 1 1 calc R U
H5B H 0.5034 0.4273 -0.0352 0.111 Uiso 1 1 calc R U
H5C H 0.4743 0.4987 0.0085 0.111 Uiso 1 1 calc R U
C6 C 0.5690(4) 0.8905(13) -0.1114(8) 0.051(3) Uani 1 1 d . .
C17 C 0.6098(4) 0.3165(12) -0.0047(9) 0.057(3) Uani 1 1 d . .
H17A H 0.5944 0.2657 0.0251 0.069 Uiso 1 1 calc R U
H17B H 0.6195 0.2713 -0.0477 0.069 Uiso 1 1 calc R U
C7 C 0.5647(4) 1.0089(13) -0.1189(8) 0.056(3) Uani 1 1 d . .
C8 C 0.5852(5) 1.0717(14) -0.1725(9) 0.063(4) Uani 1 1 d . .
H8 H 0.5825 1.1523 -0.1762 0.075 Uiso 1 1 calc R U
C9 C 0.6092(5) 1.0156(14) -0.2197(10) 0.073(5) Uani 1 1 d . .
H9 H 0.6220 1.0577 -0.2567 0.088 Uiso 1 1 calc R U
C10 C 0.6142(4) 0.8982(14) -0.2122(9) 0.060(4) Uani 1 1 d . .
H10 H 0.6309 0.8609 -0.2431 0.072 Uiso 1 1 calc R U
C11 C 0.5939(4) 0.8313(13) -0.1567(7) 0.050(3) Uani 1 1 d . .
C12 C 0.6015(4) 0.7058(13) -0.1447(8) 0.052(3) Uani 1 1 d . .
H12A H 0.5804 0.6613 -0.1513 0.079 Uiso 1 1 calc R U
H12B H 0.6106 0.6940 -0.0927 0.079 Uiso 1 1 calc R U
H12C H 0.6187 0.6804 -0.1825 0.079 Uiso 1 1 calc R U
C13 C 0.5403(4) 1.0781(12) -0.0666(8) 0.057(3) Uani 1 1 d . .
H13A H 0.5533 1.1085 -0.0227 0.086 Uiso 1 1 calc R U
H13B H 0.5219 1.0282 -0.0479 0.086 Uiso 1 1 calc R U
H13C H 0.5304 1.1417 -0.0959 0.086 Uiso 1 1 calc R U
C14 C 0.6086(3) 0.5455(10) 0.0727(7) 0.043(3) Uani 1 1 d . .
H14 H 0.6244 0.5822 0.0347 0.052 Uiso 1 1 calc R U
C15 C 0.6281(4) 0.4419(13) 0.1125(8) 0.054(3) Uani 1 1 d . .
H15A H 0.6484 0.4704 0.1411 0.065 Uiso 1 1 calc R U
H15B H 0.6126 0.4026 0.1492 0.065 Uiso 1 1 calc R U
C16 C 0.6396(4) 0.3573(13) 0.0481(9) 0.056(3) Uani 1 1 d . .
H16A H 0.6573 0.3953 0.0160 0.067 Uiso 1 1 calc R U
H16B H 0.6504 0.2895 0.0723 0.067 Uiso 1 1 calc R U
C18 C 0.5884(3) 0.4184(12) -0.0380(8) 0.049(3) Uani 1 1 d . .
H18A H 0.6027 0.4633 -0.0744 0.059 Uiso 1 1 calc R U
H18B H 0.5681 0.3889 -0.0660 0.059 Uiso 1 1 calc R U
C19 C 0.5770(3) 0.4941(11) 0.0284(8) 0.046(3) Uani 1 1 d . .
H19 H 0.5636 0.4456 0.0652 0.056 Uiso 1 1 calc R U
C21 C 0.6378(3) 0.6610(12) 0.2254(8) 0.046(3) Uani 1 1 d . .
H21A H 0.6539 0.6279 0.1881 0.069 Uiso 1 1 calc R U
H21B H 0.6350 0.6083 0.2688 0.069 Uiso 1 1 calc R U
H21C H 0.6469 0.7343 0.2440 0.069 Uiso 1 1 calc R U
C22 C 0.6032(3) 0.6805(10) 0.1870(7) 0.037(2) Uani 1 1 d . .
C23 C 0.5776(3) 0.7567(13) 0.2261(8) 0.048(3) Uani 1 1 d . .
H23 H 0.5864 0.8226 0.2514 0.058 Uiso 1 1 calc R U
C24 C 0.5421(4) 0.7401(11) 0.2290(8) 0.044(3) Uani 1 1 d . .
C25 C 0.5226(4) 0.7728(15) 0.3032(8) 0.063(4) Uani 1 1 d . .
H25A H 0.5347 0.8356 0.3292 0.094 Uiso 1 1 calc R U
H25B H 0.5215 0.7063 0.3375 0.094 Uiso 1 1 calc R U
H25C H 0.4992 0.7974 0.2901 0.094 Uiso 1 1 calc R U
C26 C 0.4934(3) 0.6251(12) 0.1820(8) 0.047(3) Uani 1 1 d . .
C27 C 0.4605(3) 0.6695(13) 0.1589(8) 0.049(3) Uani 1 1 d . .
C28 C 0.4319(4) 0.5937(13) 0.1681(10) 0.059(4) Uani 1 1 d . .
H28 H 0.4098 0.6189 0.1523 0.071 Uiso 1 1 calc R U
C29 C 0.4351(4) 0.4829(15) 0.1998(12) 0.072(5) Uani 1 1 d . .
H29 H 0.4159 0.4328 0.2009 0.087 Uiso 1 1 calc R U
C30 C 0.4672(4) 0.4464(15) 0.2301(11) 0.063(4) Uani 1 1 d . .
H30 H 0.4691 0.3756 0.2566 0.076 Uiso 1 1 calc R U
C31 C 0.4977(3) 0.5201(12) 0.2199(8) 0.049(3) Uani 1 1 d . .
C32 C 0.5317(3) 0.4714(13) 0.2446(9) 0.054(3) Uani 1 1 d . .
H32A H 0.5316 0.4593 0.3003 0.080 Uiso 1 1 calc R U
H32B H 0.5502 0.5251 0.2310 0.080 Uiso 1 1 calc R U
H32C H 0.5356 0.3982 0.2184 0.080 Uiso 1 1 calc R U
C33 C 0.4540(3) 0.7873(13) 0.1307(9) 0.052(3) Uani 1 1 d . .
H33A H 0.4484 0.8371 0.1743 0.078 Uiso 1 1 calc R U
H33B H 0.4348 0.7864 0.0943 0.078 Uiso 1 1 calc R U
H33C H 0.4747 0.8163 0.1050 0.078 Uiso 1 1 calc R U
C34 C 0.4963(4) 1.1157(15) 0.1358(9) 0.061(4) Uani 1 1 d . .
C35 C 0.6543(4) 0.9894(13) 0.0084(10) 0.060(4) Uani 1 1 d . .
C41 C 0.7415(3) 0.8281(11) 1.1202(7) 0.036(2) Uani 1 1 d . .
H41A H 0.7397 0.9115 1.1155 0.054 Uiso 1 1 calc R U
H41B H 0.7506 0.8084 1.1710 0.054 Uiso 1 1 calc R U
H41C H 0.7187 0.7937 1.1139 0.054 Uiso 1 1 calc R U
C42 C 0.7652(3) 0.7830(10) 1.0592(6) 0.032(2) Uani 1 1 d . .
C43 C 0.7569(3) 0.6686(10) 1.0243(6) 0.033(2) Uani 1 1 d . .
H43 H 0.7348 0.6565 1.0028 0.039 Uiso 1 1 calc R U
C44 C 0.7820(3) 0.5754(11) 1.0227(6) 0.035(2) Uani 1 1 d . .
C45 C 0.7681(3) 0.4517(11) 1.0319(7) 0.040(3) Uani 1 1 d . .
H45A H 0.7751 0.4212 1.0821 0.061 Uiso 1 1 calc R U
H45B H 0.7775 0.4032 0.9910 0.061 Uiso 1 1 calc R U
H45C H 0.7429 0.4524 1.0286 0.061 Uiso 1 1 calc R U
C46 C 0.8075(3) 0.9308(10) 1.0783(6) 0.033(2) Uani 1 1 d . .
C47 C 0.8301(3) 0.9071(11) 1.1423(6) 0.039(2) Uani 1 1 d . .
C48 C 0.8427(3) 0.9992(12) 1.1849(7) 0.045(3) Uani 1 1 d . .
H48 H 0.8573 0.9857 1.2277 0.054 Uiso 1 1 calc R U
C49 C 0.8338(3) 1.1133(11) 1.1644(7) 0.043(3) Uani 1 1 d . .
H49 H 0.8433 1.1750 1.1930 0.052 Uiso 1 1 calc R U
C50 C 0.8119(3) 1.1371(11) 1.1047(7) 0.041(3) Uani 1 1 d . .
H50 H 0.8066 1.2145 1.0926 0.049 Uiso 1 1 calc R U
C51 C 0.7967(3) 1.0455(10) 1.0599(7) 0.036(2) Uani 1 1 d . .
C52 C 0.7723(3) 1.0743(10) 0.9970(7) 0.041(3) Uani 1 1 d . .
H52A H 0.7582 1.0070 0.9849 0.062 Uiso 1 1 calc R U
H52B H 0.7852 1.0973 0.9511 0.062 Uiso 1 1 calc R U
H52C H 0.7574 1.1374 1.0133 0.062 Uiso 1 1 calc R U
C53 C 0.8397(3) 0.7824(11) 1.1641(7) 0.044(3) Uani 1 1 d . .
H53A H 0.8537 0.7828 1.2110 0.066 Uiso 1 1 calc R U
H53B H 0.8529 0.7476 1.1221 0.066 Uiso 1 1 calc R U
H53C H 0.8187 0.7380 1.1729 0.066 Uiso 1 1 calc R U
C54 C 0.8419(3) 0.5103(10) 1.0015(6) 0.035(2) Uani 1 1 d . .
H54 H 0.8314 0.4425 0.9754 0.042 Uiso 1 1 calc R U
C55 C 0.8594(3) 0.4700(11) 1.0755(8) 0.047(3) Uani 1 1 d . .
H55A H 0.8419 0.4403 1.1119 0.056 Uiso 1 1 calc R U
H55B H 0.8715 0.5348 1.1003 0.056 Uiso 1 1 calc R U
C56 C 0.8857(4) 0.3726(12) 1.0543(9) 0.053(3) Uani 1 1 d . .
H56A H 0.8982 0.3484 1.1012 0.063 Uiso 1 1 calc R U
H56B H 0.8731 0.3053 1.0342 0.063 Uiso 1 1 calc R U
C57 C 0.9120(3) 0.4142(12) 0.9929(8) 0.050(3) Uani 1 1 d . .
H57A H 0.9272 0.4728 1.0163 0.060 Uiso 1 1 calc R U
H57B H 0.9267 0.3487 0.9773 0.060 Uiso 1 1 calc R U
C58 C 0.8950(3) 0.4653(11) 0.9206(8) 0.045(3) Uani 1 1 d . .
H58A H 0.8820 0.4051 0.8929 0.054 Uiso 1 1 calc R U
H58B H 0.9128 0.4960 0.8855 0.054 Uiso 1 1 calc R U
C59 C 0.8698(3) 0.5645(10) 0.9460(7) 0.038(2) Uani 1 1 d . .
H59 H 0.8832 0.6233 0.9751 0.045 Uiso 1 1 calc R U
C61 C 0.8907(3) 0.6454(12) 0.7766(8) 0.045(3) Uani 1 1 d . .
H61A H 0.8956 0.5663 0.7611 0.068 Uiso 1 1 calc R U
H61B H 0.9080 0.6709 0.8138 0.068 Uiso 1 1 calc R U
H61C H 0.8914 0.6952 0.7312 0.068 Uiso 1 1 calc R U
C62 C 0.8554(3) 0.6512(9) 0.8130(6) 0.034(2) Uani 1 1 d . .
C63 C 0.8273(3) 0.6937(11) 0.7671(6) 0.037(2) Uani 1 1 d . .
H63 H 0.8319 0.7530 0.7312 0.044 Uiso 1 1 calc R U
C64 C 0.7919(3) 0.6500(9) 0.7727(6) 0.031(2) Uani 1 1 d . .
C65 C 0.7709(3) 0.6422(11) 0.6984(7) 0.041(3) Uani 1 1 d . .
H65A H 0.7496 0.5998 0.7082 0.061 Uiso 1 1 calc R U
H65B H 0.7844 0.6023 0.6590 0.061 Uiso 1 1 calc R U
H65C H 0.7654 0.7195 0.6803 0.061 Uiso 1 1 calc R U
C66 C 0.7509(3) 0.5316(10) 0.8450(6) 0.034(2) Uani 1 1 d . .
C67 C 0.7159(3) 0.5663(11) 0.8636(7) 0.038(2) Uani 1 1 d . .
C68 C 0.6912(3) 0.4773(13) 0.8725(8) 0.050(3) Uani 1 1 d . .
H68 H 0.6683 0.4967 0.8854 0.060 Uiso 1 1 calc R U
C69 C 0.7000(3) 0.3615(12) 0.8625(8) 0.048(3) Uani 1 1 d . .
H69 H 0.6829 0.3041 0.8691 0.057 Uiso 1 1 calc R U
C70 C 0.7337(3) 0.3296(11) 0.8429(7) 0.044(3) Uani 1 1 d . .
H70 H 0.7391 0.2510 0.8355 0.053 Uiso 1 1 calc R U
C71 C 0.7600(3) 0.4141(10) 0.8341(6) 0.033(2) Uani 1 1 d . .
C72 C 0.7966(3) 0.3797(10) 0.8126(7) 0.040(2) Uani 1 1 d . .
H72A H 0.8129 0.4192 0.8463 0.060 Uiso 1 1 calc R U
H72B H 0.8011 0.4009 0.7590 0.060 Uiso 1 1 calc R U
H72C H 0.7992 0.2967 0.8186 0.060 Uiso 1 1 calc R U
C73 C 0.7047(3) 0.6909(11) 0.8707(7) 0.040(3) Uani 1 1 d . .
H73A H 0.6874 0.6979 0.9114 0.060 Uiso 1 1 calc R U
H73B H 0.6949 0.7167 0.8218 0.060 Uiso 1 1 calc R U
H73C H 0.7247 0.7384 0.8836 0.060 Uiso 1 1 calc R U
C74 C 0.8859(3) 1.0458(11) 0.9450(7) 0.043(3) Uani 1 1 d . .
C75 C 0.7303(3) 0.9895(11) 0.7741(7) 0.044(3) 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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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_publ_flag
N2 ZR1 N4 94.3(4) y
N2 ZR1 N3 69.9(4) y
N4 ZR1 N3 80.0(4) y
N2 ZR1 O6 114.4(4) y
N4 ZR1 O6 138.6(4) y
N3 ZR1 O6 82.7(3) y
N2 ZR1 O3 150.4(3) y
N4 ZR1 O3 85.6(4) y
N3 ZR1 O3 138.6(4) y
O6 ZR1 O3 83.2(3) y
N2 ZR1 N1 77.8(4) y
N4 ZR1 N1 141.1(4) y
N3 ZR1 N1 129.7(4) y
O6 ZR1 N1 76.7(3) y
O3 ZR1 N1 83.8(4) y
N2 ZR1 C4 30.0(4) y
N4 ZR1 C4 81.5(4) y
N3 ZR1 C4 94.2(4) y
O6 ZR1 C4 137.2(4) y
O3 ZR1 C4 121.8(3) y
N1 ZR1 C4 72.8(4) y
N2 ZR1 C3 57.4(4) y
N4 ZR1 C3 87.4(4) y
N3 ZR1 C3 124.5(4) y
O6 ZR1 C3 132.7(4) y
O3 ZR1 C3 93.0(4) y
N1 ZR1 C3 56.0(4) y
C4 ZR1 C3 30.3(4) y
N2 ZR1 C24 115.9(4) y
N4 ZR1 C24 29.3(4) y
N3 ZR1 C24 72.0(4) y
O6 ZR1 C24 109.4(4) y
O3 ZR1 C24 76.5(3) y
N1 ZR1 C24 158.3(4) y
C4 ZR1 C24 110.1(4) y
C3 ZR1 C24 115.4(4) y
N2 ZR1 C23 119.2(4) y
N4 ZR1 C23 55.7(4) y
N3 ZR1 C23 54.8(4) y
O6 ZR1 C23 83.7(3) y
O3 ZR1 C23 85.0(4) y
N1 ZR1 C23 158.4(4) y
C4 ZR1 C23 128.7(4) y
C3 ZR1 C23 143.2(4) y
C24 ZR1 C23 28.6(4) y
N2 ZR1 C2 70.7(4) y
N4 ZR1 C2 113.9(4) y
N3 ZR1 C2 139.0(4) y
O6 ZR1 C2 103.8(4) y
O3 ZR1 C2 82.3(3) y
N1 ZR1 C2 27.5(4) y
C4 ZR1 C2 53.4(4) y
C3 ZR1 C2 29.6(4) y
C24 ZR1 C2 137.6(4) y
C23 ZR1 C2 164.3(4) y
N2 ZR1 C22 95.5(4) y
N4 ZR1 C22 72.6(3) y
N3 ZR1 C22 26.1(4) y
O6 ZR1 C22 75.3(3) y
O3 ZR1 C22 112.5(3) y
N1 ZR1 C22 145.4(3) y
C4 ZR1 C22 116.9(4) y
C3 ZR1 C22 145.6(4) y
C24 ZR1 C22 53.9(4) y
C23 ZR1 C22 30.3(4) y
C2 ZR1 C22 164.7(4) y
N12 ZR2 N13 69.8(3) y
N12 ZR2 O9 109.8(3) y
N13 ZR2 O9 82.8(3) y
N12 ZR2 N14 93.7(3) y
N13 ZR2 N14 79.3(3) y
O9 ZR2 N14 143.3(3) y
N12 ZR2 O12 158.6(3) y
N13 ZR2 O12 130.3(3) y
O9 ZR2 O12 82.9(3) y
N14 ZR2 O12 84.7(3) y
N12 ZR2 N11 77.7(3) y
N13 ZR2 N11 132.3(3) y
O9 ZR2 N11 76.4(3) y
N14 ZR2 N11 137.9(3) y
O12 ZR2 N11 89.2(3) y
N12 ZR2 C43 57.3(3) y
N13 ZR2 C43 123.1(3) y
O9 ZR2 C43 132.2(3) y
N14 ZR2 C43 84.2(3) y
O12 ZR2 C43 101.3(3) y
N11 ZR2 C43 56.3(3) y
N12 ZR2 C44 29.2(3) y
N13 ZR2 C44 91.9(3) y
O9 ZR2 C44 133.7(3) y
N14 ZR2 C44 79.0(3) y
O12 ZR2 C44 130.6(3) y
N11 ZR2 C44 73.8(3) y
C43 ZR2 C44 31.3(3) y
N12 ZR2 C64 114.9(3) y
N13 ZR2 C64 71.4(3) y
O9 ZR2 C64 114.7(3) y
N14 ZR2 C64 28.8(3) y
O12 ZR2 C64 72.2(3) y
N11 ZR2 C64 156.1(3) y
C43 ZR2 C64 111.8(3) y
C44 ZR2 C64 106.8(3) y
N12 ZR2 C63 119.0(3) y
N13 ZR2 C63 54.2(3) y
O9 ZR2 C63 86.8(3) y
N14 ZR2 C63 56.7(3) y
O12 ZR2 C63 77.7(3) y
N11 ZR2 C63 159.9(3) y
C43 ZR2 C63 140.9(3) y
C44 ZR2 C63 126.2(4) y
C64 ZR2 C63 30.0(3) y
N12 ZR2 C62 96.1(3) y
N13 ZR2 C62 26.7(3) y
O9 ZR2 C62 77.3(3) y
N14 ZR2 C62 72.3(3) y
O12 ZR2 C62 103.6(3) y
N11 ZR2 C62 148.9(3) y
C43 ZR2 C62 143.6(3) y
C44 ZR2 C62 114.8(3) y
C64 ZR2 C62 53.4(3) y
C63 ZR2 C62 29.0(3) y
N12 ZR2 C42 69.9(3) y
N13 ZR2 C42 138.7(3) y
O9 ZR2 C42 102.6(3) y
N14 ZR2 C42 112.0(3) y
O12 ZR2 C42 90.8(3) y
N11 ZR2 C42 26.3(3) y
C43 ZR2 C42 30.7(3) y
C44 ZR2 C42 54.7(3) y
C64 ZR2 C42 135.9(3) y
C63 ZR2 C42 164.3(3) y
C62 ZR2 C42 165.4(3) y
C2 N1 C6 125.1(10) y
C2 N1 ZR1 97.1(8) y
C6 N1 ZR1 137.2(8) y
C4 N2 C19 126.1(11) y
C4 N2 ZR1 95.5(8) y
C19 N2 ZR1 123.4(8) y
C22 N3 C14 130.3(10) y
C22 N3 ZR1 106.7(8) y
C14 N3 ZR1 120.7(8) y
C24 N4 C26 119.5(11) y
C24 N4 ZR1 99.9(8) y
C26 N4 ZR1 140.2(9) y
C42 N11 C46 118.9(9) y
C42 N11 ZR2 102.7(7) y
C46 N11 ZR2 138.1(7) y
C44 N12 C54 121.5(9) y
C44 N12 ZR2 96.8(7) y
C54 N12 ZR2 123.0(7) y
C62 N13 C59 132.0(9) y
C62 N13 ZR2 105.5(7) y
C59 N13 ZR2 119.7(7) y
C64 N14 C66 120.2(8) y
C64 N14 ZR2 100.3(6) y
C66 N14 ZR2 138.8(7) y
S1 O3 ZR1 141.1(5) y
S2 O6 ZR1 143.0(5) y
S3 O9 ZR2 146.0(5) y
S4 O12 ZR2 147.3(5) y
O2 S1 O1 120.4(6) y
O2 S1 O3 110.6(6) y
O1 S1 O3 114.3(5) y
O2 S1 C34 103.8(7) y
O1 S1 C34 103.8(7) y
O3 S1 C34 101.1(6) y
O4 S2 O5 119.0(6) y
O4 S2 O6 113.3(6) y
O5 S2 O6 111.8(6) y
O4 S2 C35 105.8(7) y
O5 S2 C35 102.9(7) y
O6 S2 C35 101.6(6) y
O7 S3 O8 118.2(6) y
O7 S3 O9 113.2(5) y
O8 S3 O9 112.5(5) y
O7 S3 C74 105.4(6) y
O8 S3 C74 104.6(6) y
O9 S3 C74 100.5(5) y
O10 S4 O11 116.5(6) y
O10 S4 O12 114.4(5) y
O11 S4 O12 113.7(5) y
O10 S4 C75 104.2(6) y
O11 S4 C75 104.1(5) y
O12 S4 C75 101.8(5) y
C2 C1 H1A 109.5 ?
C2 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C2 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
N1 C2 C3 120.7(11) y
N1 C2 C1 122.7(13) y
C3 C2 C1 116.6(11) y
N1 C2 ZR1 55.4(6) y
C3 C2 ZR1 69.0(6) y
C1 C2 ZR1 160.7(10) y
C4 C3 C2 123.2(12) y
C4 C3 ZR1 73.6(7) y
C2 C3 ZR1 81.4(7) y
C4 C3 H3 118.4 ?
C2 C3 H3 118.4 ?
ZR1 C3 H3 116.9 ?
N2 C4 C3 121.3(12) y
N2 C4 C5 120.5(12) y
C3 C4 C5 118.0(11) y
N2 C4 ZR1 54.5(6) y
C3 C4 ZR1 76.1(7) y
C5 C4 ZR1 142.7(10) y
C4 C5 H5A 109.5 ?
C4 C5 H5B 109.5 ?
H5A C5 H5B 109.5 ?
C4 C5 H5C 109.5 ?
H5A C5 H5C 109.5 ?
H5B C5 H5C 109.5 ?
C7 C6 C11 120.6(14) y
C7 C6 N1 122.9(13) y
C11 C6 N1 116.5(12) y
C16 C17 C18 112.5(12) y
C16 C17 H17A 109.1 ?
C18 C17 H17A 109.1 ?
C16 C17 H17B 109.1 ?
C18 C17 H17B 109.1 ?
H17A C17 H17B 107.8 ?
C6 C7 C8 120.0(15) y
C6 C7 C13 122.5(14) y
C8 C7 C13 117.3(14) y
C9 C8 C7 120.9(15) y
C9 C8 H8 119.6 ?
C7 C8 H8 119.6 ?
C10 C9 C8 119.8(16) y
C10 C9 H9 120.1 ?
C8 C9 H9 120.1 ?
C9 C10 C11 120.7(15) y
C9 C10 H10 119.7 ?
C11 C10 H10 119.7 ?
C6 C11 C10 118.0(13) y
C6 C11 C12 121.8(12) y
C10 C11 C12 120.1(12) y
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 ?
C7 C13 H13A 109.5 ?
C7 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C7 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
N3 C14 C19 103.2(9) y
N3 C14 C15 119.7(11) y
C19 C14 C15 107.3(10) y
N3 C14 H14 108.7 ?
C19 C14 H14 108.7 ?
C15 C14 H14 108.7 ?
C16 C15 C14 107.8(11) y
C16 C15 H15A 110.1 ?
C14 C15 H15A 110.1 ?
C16 C15 H15B 110.1 ?
C14 C15 H15B 110.1 ?
H15A C15 H15B 108.5 ?
C17 C16 C15 113.9(12) y
C17 C16 H16A 108.8 ?
C15 C16 H16A 108.8 ?
C17 C16 H16B 108.8 ?
C15 C16 H16B 108.8 ?
H16A C16 H16B 107.7 ?
C19 C18 C17 108.5(12) y
C19 C18 H18A 110.0 ?
C17 C18 H18A 110.0 ?
C19 C18 H18B 110.0 ?
C17 C18 H18B 110.0 ?
H18A C18 H18B 108.4 ?
C18 C19 N2 116.2(11) y
C18 C19 C14 111.5(11) y
N2 C19 C14 104.9(10) y
C18 C19 H19 108.0 ?
N2 C19 H19 108.0 ?
C14 C19 H19 108.0 ?
C22 C21 H21A 109.5 ?
C22 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C22 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
N3 C22 C23 115.3(10) y
N3 C22 C21 126.2(12) y
C23 C22 C21 118.5(11) y
N3 C22 ZR1 47.2(6) y
C23 C22 ZR1 72.9(6) y
C21 C22 ZR1 157.5(8) y
C24 C23 C22 126.2(13) y
C24 C23 ZR1 74.5(7) y
C22 C23 ZR1 76.8(7) y
C24 C23 H23 116.9 ?
C22 C23 H23 116.9 ?
ZR1 C23 H23 123.2 ?
N4 C24 C23 120.5(12) y
N4 C24 C25 120.5(12) y
C23 C24 C25 118.9(13) y
N4 C24 ZR1 50.8(6) y
C23 C24 ZR1 76.8(7) y
C25 C24 ZR1 153.0(10) y
C24 C25 H25A 109.5 ?
C24 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C24 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C31 C26 C27 123.7(12) y
C31 C26 N4 115.4(11) y
C27 C26 N4 120.9(12) y
C28 C27 C26 115.9(13) y
C28 C27 C33 118.7(12) y
C26 C27 C33 125.3(12) y
C29 C28 C27 122.9(14) y
C29 C28 H28 118.6 ?
C27 C28 H28 118.6 ?
C28 C29 C30 119.8(15) y
C28 C29 H29 120.1 ?
C30 C29 H29 120.1 ?
C29 C30 C31 119.2(15) y
C29 C30 H30 120.4 ?
C31 C30 H30 120.4 ?
C26 C31 C30 118.0(12) y
C26 C31 C32 124.9(12) y
C30 C31 C32 116.9(13) y
C31 C32 H32A 109.5 ?
C31 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
C31 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
C27 C33 H33A 109.5 ?
C27 C33 H33B 109.5 ?
H33A C33 H33B 109.5 ?
C27 C33 H33C 109.5 ?
H33A C33 H33C 109.5 ?
H33B C33 H33C 109.5 ?
F34A C34 F34C 107.4(13) y
F34A C34 F34B 107.1(14) y
F34C C34 F34B 108.3(13) y
F34A C34 S1 114.1(10) y
F34C C34 S1 112.0(12) y
F34B C34 S1 107.7(10) y
F35A C35 F35B 108.6(14) y
F35A C35 F35C 105.3(15) y
F35B C35 F35C 108.7(13) y
F35A C35 S2 111.8(12) y
F35B C35 S2 110.6(10) y
F35C C35 S2 111.6(11) y
C42 C41 H41A 109.5 ?
C42 C41 H41B 109.5 ?
H41A C41 H41B 109.5 ?
C42 C41 H41C 109.5 ?
H41A C41 H41C 109.5 ?
H41B C41 H41C 109.5 ?
N11 C42 C41 126.1(10) y
N11 C42 C43 116.1(9) y
C41 C42 C43 117.7(9) y
N11 C42 ZR2 51.0(5) y
C41 C42 ZR2 168.1(8) y
C43 C42 ZR2 67.3(6) y
C44 C43 C42 121.8(9) y
C44 C43 ZR2 74.5(6) y
C42 C43 ZR2 82.0(6) y
C44 C43 H43 119.1 ?
C42 C43 H43 119.1 ?
ZR2 C43 H43 114.6 ?
N12 C44 C43 118.2(10) y
N12 C44 C45 124.5(10) y
C43 C44 C45 117.3(9) y
N12 C44 ZR2 54.0(5) y
C43 C44 ZR2 74.2(6) y
C45 C44 ZR2 145.4(8) y
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 ?
C51 C46 C47 121.9(10) y
C51 C46 N11 120.6(10) y
C47 C46 N11 117.4(10) y
C48 C47 C46 118.4(12) y
C48 C47 C53 120.6(11) y
C46 C47 C53 121.0(10) y
C47 C48 C49 120.2(11) y
C47 C48 H48 119.9 ?
C49 C48 H48 119.9 ?
C50 C49 C48 122.1(11) y
C50 C49 H49 119.0 ?
C48 C49 H49 119.0 ?
C49 C50 C51 120.7(12) y
C49 C50 H50 119.7 ?
C51 C50 H50 119.7 ?
C46 C51 C50 116.6(11) y
C46 C51 C52 124.1(10) y
C50 C51 C52 119.2(11) y
C51 C52 H52A 109.5 ?
C51 C52 H52B 109.5 ?
H52A C52 H52B 109.5 ?
C51 C52 H52C 109.5 ?
H52A C52 H52C 109.5 ?
H52B C52 H52C 109.5 ?
C47 C53 H53A 109.5 ?
C47 C53 H53B 109.5 ?
H53A C53 H53B 109.5 ?
C47 C53 H53C 109.5 ?
H53A C53 H53C 109.5 ?
H53B C53 H53C 109.5 ?
N12 C54 C55 116.4(10) y
N12 C54 C59 104.7(8) y
C55 C54 C59 109.5(9) y
N12 C54 H54 108.7 ?
C55 C54 H54 108.7 ?
C59 C54 H54 108.7 ?
C54 C55 C56 108.3(11) y
C54 C55 H55A 110.0 ?
C56 C55 H55A 110.0 ?
C54 C55 H55B 110.0 ?
C56 C55 H55B 110.0 ?
H55A C55 H55B 108.4 ?
C57 C56 C55 111.3(11) y
C57 C56 H56A 109.4 ?
C55 C56 H56A 109.4 ?
C57 C56 H56B 109.4 ?
C55 C56 H56B 109.4 ?
H56A C56 H56B 108.0 ?
C58 C57 C56 113.4(10) y
C58 C57 H57A 108.9 ?
C56 C57 H57A 108.9 ?
C58 C57 H57B 108.9 ?
C56 C57 H57B 108.9 ?
H57A C57 H57B 107.7 ?
C57 C58 C59 108.9(11) y
C57 C58 H58A 109.9 ?
C59 C58 H58A 109.9 ?
C57 C58 H58B 109.9 ?
C59 C58 H58B 109.9 ?
H58A C58 H58B 108.3 ?
N13 C59 C58 119.0(10) y
N13 C59 C54 103.5(8) y
C58 C59 C54 107.6(9) y
N13 C59 H59 108.8 ?
C58 C59 H59 108.8 ?
C54 C59 H59 108.8 ?
C62 C61 H61A 109.5 ?
C62 C61 H61B 109.5 ?
H61A C61 H61B 109.5 ?
C62 C61 H61C 109.5 ?
H61A C61 H61C 109.5 ?
H61B C61 H61C 109.5 ?
N13 C62 C63 117.8(9) y
N13 C62 C61 124.1(10) y
C63 C62 C61 118.1(10) y
N13 C62 ZR2 47.8(5) y
C63 C62 ZR2 74.8(6) y
C61 C62 ZR2 154.2(8) y
C62 C63 C64 123.6(10) y
C62 C63 ZR2 76.1(6) y
C64 C63 ZR2 73.7(6) y
C62 C63 H63 118.2 ?
C64 C63 H63 118.2 ?
ZR2 C63 H63 123.4 ?
N14 C64 C63 120.8(9) y
N14 C64 C65 121.6(9) y
C63 C64 C65 117.6(9) y
N14 C64 ZR2 50.9(5) y
C63 C64 ZR2 76.4(6) y
C65 C64 ZR2 153.6(8) y
C64 C65 H65A 109.5 ?
C64 C65 H65B 109.5 ?
H65A C65 H65B 109.5 ?
C64 C65 H65C 109.5 ?
H65A C65 H65C 109.5 ?
H65B C65 H65C 109.5 ?
C71 C66 N14 117.0(9) y
C71 C66 C67 121.8(10) y
N14 C66 C67 121.0(10) y
C68 C67 C66 116.9(12) y
C68 C67 C73 119.8(11) y
C66 C67 C73 123.3(10) y
C69 C68 C67 121.8(12) y
C69 C68 H68 119.1 ?
C67 C68 H68 119.1 ?
C70 C69 C68 120.7(12) y
C70 C69 H69 119.6 ?
C68 C69 H69 119.6 ?
C69 C70 C71 120.7(11) y
C69 C70 H70 119.6 ?
C71 C70 H70 119.6 ?
C66 C71 C70 118.1(10) y
C66 C71 C72 121.1(10) y
C70 C71 C72 120.8(10) y
C71 C72 H72A 109.5 ?
C71 C72 H72B 109.5 ?
H72A C72 H72B 109.5 ?
C71 C72 H72C 109.5 ?
H72A C72 H72C 109.5 ?
H72B C72 H72C 109.5 ?
C67 C73 H73A 109.5 ?
C67 C73 H73B 109.5 ?
H73A C73 H73B 109.5 ?
C67 C73 H73C 109.5 ?
H73A C73 H73C 109.5 ?
H73B C73 H73C 109.5 ?
F74B C74 F74A 109.3(10) y
F74B C74 F74C 107.9(10) y
F74A C74 F74C 106.5(10) y
F74B C74 S3 112.4(9) y
F74A C74 S3 111.6(8) y
F74C C74 S3 109.0(8) y
F75A C75 F75C 109.0(11) y
F75A C75 F75B 109.0(11) y
F75C C75 F75B 107.2(9) y
F75A C75 S4 111.8(8) y
F75C C75 S4 110.4(9) y
F75B C75 S4 109.4(9) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 N2 2.124(10) y
Zr1 N4 2.162(9) y
Zr1 N3 2.166(9) y
Zr1 O6 2.197(8) y
Zr1 O3 2.235(8) y
Zr1 N1 2.307(10) y
Zr1 C4 2.596(12) y
Zr1 C3 2.626(11) y
Zr1 C24 2.748(13) y
Zr1 C23 2.776(13) y
Zr1 C2 2.782(11) y
Zr1 C22 2.828(11) y
Zr2 N12 2.167(8) y
Zr2 N13 2.169(8) y
Zr2 O9 2.179(7) y
Zr2 N14 2.185(8) y
Zr2 O12 2.263(7) y
Zr2 N11 2.271(9) y
Zr2 C43 2.656(11) y
Zr2 C44 2.660(11) y
Zr2 C64 2.770(10) y
Zr2 C63 2.805(11) y
Zr2 C62 2.822(10) y
Zr2 C42 2.852(11) y
F34a C34 1.293(18) y
F35a C35 1.280(18) y
F74a C74 1.341(15) y
F75a C75 1.310(15) y
F34b C34 1.350(17) y
F35b C35 1.318(16) y
F74b C74 1.307(14) y
F75b C75 1.340(14) y
F34c C34 1.323(19) y
F35c C35 1.32(2) y
F74c C74 1.359(14) y
F75c C75 1.325(14) y
N1 C2 1.295(15) y
N1 C6 1.431(18) y
N2 C4 1.302(14) y
N2 C19 1.500(16) y
N3 C22 1.300(15) y
N3 C14 1.447(16) y
N4 C24 1.365(18) y
N4 C26 1.429(15) y
N11 C42 1.295(14) y
N11 C46 1.443(13) y
N12 C44 1.308(14) y
N12 C54 1.475(13) y
N13 C62 1.316(14) y
N13 C59 1.455(14) y
N14 C64 1.356(14) y
N14 C66 1.418(13) y
O1 S1 1.434(10) y
O2 S1 1.393(10) y
O3 S1 1.502(8) y
O4 S2 1.429(10) y
O5 S2 1.451(10) y
O6 S2 1.466(8) y
O7 S3 1.419(9) y
O8 S3 1.436(9) y
O9 S3 1.485(7) y
O10 S4 1.429(9) y
O11 S4 1.450(9) y
O12 S4 1.482(7) y
S1 C34 1.827(15) y
S2 C35 1.807(14) y
S3 C74 1.820(13) y
S4 C75 1.841(13) y
C1 C2 1.557(16) y
C1 H1a 0.9600 ?
C1 H1b 0.9600 ?
C1 H1c 0.9600 ?
C2 C3 1.39(2) y
C3 C4 1.364(18) y
C3 H3 0.9300 ?
C4 C5 1.597(19) y
C5 H5a 0.9600 ?
C5 H5b 0.9600 ?
C5 H5c 0.9600 ?
C6 C7 1.37(2) y
C6 C11 1.398(19) y
C17 C16 1.52(2) y
C17 C18 1.532(18) y
C17 H17a 0.9700 ?
C17 H17b 0.9700 ?
C7 C8 1.40(2) y
C7 C13 1.51(2) y
C8 C9 1.38(2) y
C8 H8 0.9300 ?
C9 C10 1.36(2) y
C9 H9 0.9300 ?
C10 C11 1.44(2) y
C10 H10 0.9300 ?
C11 C12 1.48(2) y
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 C19 1.538(16) y
C14 C15 1.554(18) y
C14 H14 0.9800 ?
C15 C16 1.53(2) y
C15 H15a 0.9700 ?
C15 H15b 0.9700 ?
C16 H16a 0.9700 ?
C16 H16b 0.9700 ?
C18 C19 1.489(18) y
C18 H18a 0.9700 ?
C18 H18b 0.9700 ?
C19 H19 0.9800 ?
C21 C22 1.488(15) y
C21 H21a 0.9600 ?
C21 H21b 0.9600 ?
C21 H21c 0.9600 ?
C22 C23 1.467(19) y
C23 C24 1.366(19) y
C23 H23 0.9300 ?
C24 C25 1.514(19) y
C25 H25a 0.9600 ?
C25 H25b 0.9600 ?
C25 H25c 0.9600 ?
C26 C31 1.373(18) y
C26 C27 1.407(17) y
C27 C28 1.401(19) y
C27 C33 1.45(2) y
C28 C29 1.38(2) y
C28 H28 0.9300 ?
C29 C30 1.39(2) y
C29 H29 0.9300 ?
C30 C31 1.45(2) y
C30 H30 0.9300 ?
C31 C32 1.471(19) y
C32 H32a 0.9600 ?
C32 H32b 0.9600 ?
C32 H32c 0.9600 ?
C33 H33a 0.9600 ?
C33 H33b 0.9600 ?
C33 H33c 0.9600 ?
C41 C42 1.469(15) y
C41 H41a 0.9600 ?
C41 H41b 0.9600 ?
C41 H41c 0.9600 ?
C42 C43 1.471(15) y
C43 C44 1.433(16) y
C43 H43 0.9300 ?
C44 C45 1.519(16) y
C45 H45a 0.9600 ?
C45 H45b 0.9600 ?
C45 H45c 0.9600 ?
C46 C51 1.409(16) y
C46 C47 1.415(15) y
C47 C48 1.367(17) y
C47 C53 1.518(17) y
C48 C49 1.393(19) y
C48 H48 0.9300 ?
C49 C50 1.344(18) y
C49 H49 0.9300 ?
C50 C51 1.420(16) y
C50 H50 0.9300 ?
C51 C52 1.456(16) y
C52 H52a 0.9600 ?
C52 H52b 0.9600 ?
C52 H52c 0.9600 ?
C53 H53a 0.9600 ?
C53 H53b 0.9600 ?
C53 H53c 0.9600 ?
C54 C55 1.496(16) y
C54 C59 1.551(15) y
C54 H54 0.9800 ?
C55 C56 1.543(17) y
C55 H55a 0.9700 ?
C55 H55b 0.9700 ?
C56 C57 1.53(2) y
C56 H56a 0.9700 ?
C56 H56b 0.9700 ?
C57 C58 1.510(18) y
C57 H57a 0.9700 ?
C57 H57b 0.9700 ?
C58 C59 1.546(16) y
C58 H58a 0.9700 ?
C58 H58b 0.9700 ?
C59 H59 0.9800 ?
C61 C62 1.483(15) y
C61 H61a 0.9600 ?
C61 H61b 0.9600 ?
C61 H61c 0.9600 ?
C62 C63 1.411(15) y
C63 C64 1.442(15) y
C63 H63 0.9300 ?
C64 C65 1.501(16) y
C65 H65a 0.9600 ?
C65 H65b 0.9600 ?
C65 H65c 0.9600 ?
C66 C71 1.400(16) y
C66 C67 1.428(15) y
C67 C68 1.393(16) y
C67 C73 1.493(18) y
C68 C69 1.38(2) y
C68 H68 0.9300 ?
C69 C70 1.376(18) y
C69 H69 0.9300 ?
C70 C71 1.402(16) y
C70 H70 0.9300 ?
C71 C72 1.492(16) y
C72 H72a 0.9600 ?
C72 H72b 0.9600 ?
C72 H72c 0.9600 ?
C73 H73a 0.9600 ?
C73 H73b 0.9600 ?
C73 H73c 0.9600 ?
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_publ_flag
ZR1 O3 S1 O2 -63.9(10) y
ZR1 O3 S1 O1 75.8(10) y
ZR1 O3 S1 C34 -173.4(9) y
ZR1 O6 S2 O4 -75.5(11) y
ZR1 O6 S2 O5 62.3(11) y
ZR1 O6 S2 C35 171.5(10) y
ZR2 O9 S3 O7 65.4(11) y
ZR2 O9 S3 O8 -71.8(10) y
ZR2 O9 S3 C74 177.4(9) y
ZR2 O12 S4 O10 48.7(10) y
ZR2 O12 S4 O11 -88.4(9) y
ZR2 O12 S4 C75 160.3(8) y
C6 N1 C2 C3 163.6(12) y
ZR1 N1 C2 C3 -23.6(13) y
C6 N1 C2 C1 -16(2) y
ZR1 N1 C2 C1 156.9(11) y
C6 N1 C2 ZR1 -172.8(15) y
N1 C2 C3 C4 -43.3(19) y
C1 C2 C3 C4 136.3(13) y
ZR1 C2 C3 C4 -64.0(11) y
N1 C2 C3 ZR1 20.7(12) y
C1 C2 C3 ZR1 -159.8(11) y
C19 N2 C4 C3 177.9(12) y
ZR1 N2 C4 C3 38.9(14) y
C19 N2 C4 C5 4(2) y
ZR1 N2 C4 C5 -135.5(12) y
C19 N2 C4 ZR1 139.0(14) y
C2 C3 C4 N2 36.0(19) y
ZR1 C3 C4 N2 -31.8(11) y
C2 C3 C4 C5 -149.5(13) y
ZR1 C3 C4 C5 142.7(13) y
C2 C3 C4 ZR1 67.8(11) y
C2 N1 C6 C7 78.0(18) y
ZR1 N1 C6 C7 -91.4(16) y
C2 N1 C6 C11 -103.2(15) y
ZR1 N1 C6 C11 87.3(15) y
C11 C6 C7 C8 0(2) y
N1 C6 C7 C8 179.0(12) y
C11 C6 C7 C13 -174.8(13) y
N1 C6 C7 C13 4(2) y
C6 C7 C8 C9 2(2) y
C13 C7 C8 C9 177.0(14) y
C7 C8 C9 C10 -3(3) y
C8 C9 C10 C11 2(3) y
C7 C6 C11 C10 -1(2) y
N1 C6 C11 C10 -179.9(11) y
C7 C6 C11 C12 174.2(13) y
N1 C6 C11 C12 -4.7(18) y
C9 C10 C11 C6 0(2) y
C9 C10 C11 C12 -175.2(15) y
C22 N3 C14 C19 153.7(11) y
ZR1 N3 C14 C19 -46.2(11) y
C22 N3 C14 C15 34.6(18) y
ZR1 N3 C14 C15 -165.3(9) y
N3 C14 C15 C16 176.4(11) y
C19 C14 C15 C16 59.5(14) y
C18 C17 C16 C15 51.7(16) y
C14 C15 C16 C17 -54.6(15) y
C16 C17 C18 C19 -52.8(16) y
C17 C18 C19 N2 -178.6(11) y
C17 C18 C19 C14 61.3(14) y
C4 N2 C19 C18 82.6(16) y
ZR1 N2 C19 C18 -148.9(9) y
C4 N2 C19 C14 -153.8(12) y
ZR1 N2 C19 C14 -25.3(13) y
N3 C14 C19 C18 166.6(10) y
C15 C14 C19 C18 -66.1(13) y
N3 C14 C19 N2 40.1(12) y
C15 C14 C19 N2 167.4(10) y
C14 N3 C22 C23 -169.7(11) y
ZR1 N3 C22 C23 28.1(11) y
C14 N3 C22 C21 10.2(19) y
ZR1 N3 C22 C21 -152.0(10) y
C14 N3 C22 ZR1 162.2(14) y
N3 C22 C23 C24 38.1(17) y
C21 C22 C23 C24 -141.9(13) y
ZR1 C22 C23 C24 59.2(12) y
N3 C22 C23 ZR1 -21.2(9) y
C21 C22 C23 ZR1 158.9(10) y
C26 N4 C24 C23 151.5(12) y
ZR1 N4 C24 C23 -34.7(13) y
C26 N4 C24 C25 -25.2(18) y
ZR1 N4 C24 C25 148.6(11) y
C26 N4 C24 ZR1 -173.8(14) y
C22 C23 C24 N4 -33.3(19) y
ZR1 C23 C24 N4 26.9(11) y
C22 C23 C24 C25 143.5(13) y
ZR1 C23 C24 C25 -156.3(13) y
C22 C23 C24 ZR1 -60.2(12) y
C24 N4 C26 C31 -70.8(16) y
ZR1 N4 C26 C31 118.7(14) y
C24 N4 C26 C27 108.6(15) y
ZR1 N4 C26 C27 -62(2) y
C31 C26 C27 C28 -7(2) y
N4 C26 C27 C28 173.3(13) y
C31 C26 C27 C33 169.3(14) y
N4 C26 C27 C33 -10(2) y
C26 C27 C28 C29 2(2) y
C33 C27 C28 C29 -175.3(16) y
C27 C28 C29 C30 5(3) y
C28 C29 C30 C31 -7(3) y
C27 C26 C31 C30 6(2) y
N4 C26 C31 C30 -174.8(13) y
C27 C26 C31 C32 179.8(14) y
N4 C26 C31 C32 -1(2) y
C29 C30 C31 C26 2(2) y
C29 C30 C31 C32 -172.9(16) y
O2 S1 C34 F34A -172.6(12) y
O1 S1 C34 F34A 60.7(13) y
O3 S1 C34 F34A -57.9(13) y
O2 S1 C34 F34C -50.3(12) y
O1 S1 C34 F34C -177.0(10) y
O3 S1 C34 F34C 64.4(11) y
O2 S1 C34 F34B 68.7(13) y
O1 S1 C34 F34B -58.0(12) y
O3 S1 C34 F34B -176.6(11) y
O4 S2 C35 F35A -70.3(15) y
O5 S2 C35 F35A 164.2(14) y
O6 S2 C35 F35A 48.3(15) y
O4 S2 C35 F35B 50.9(14) y
O5 S2 C35 F35B -74.6(13) y
O6 S2 C35 F35B 169.5(12) y
O4 S2 C35 F35C 172.1(10) y
O5 S2 C35 F35C 46.5(12) y
O6 S2 C35 F35C -69.3(12) y
C46 N11 C42 C41 9.6(17) y
ZR2 N11 C42 C41 -165.5(9) y
C46 N11 C42 C43 -166.9(9) y
ZR2 N11 C42 C43 18.0(11) y
C46 N11 C42 ZR2 175.1(12) y
N11 C42 C43 C44 51.1(15) y
C41 C42 C43 C44 -125.7(11) y
ZR2 C42 C43 C44 66.2(9) y
N11 C42 C43 ZR2 -15.1(9) y
C41 C42 C43 ZR2 168.1(9) y
C54 N12 C44 C43 -175.3(9) y
ZR2 N12 C44 C43 -39.6(10) y
C54 N12 C44 C45 1.6(16) y
ZR2 N12 C44 C45 137.4(10) y
C54 N12 C44 ZR2 -135.7(11) y
C42 C43 C44 N12 -37.7(15) y
ZR2 C43 C44 N12 32.4(9) y
C42 C43 C44 C45 145.2(10) y
ZR2 C43 C44 C45 -144.8(9) y
C42 C43 C44 ZR2 -70.1(9) y
C42 N11 C46 C51 -88.5(13) y
ZR2 N11 C46 C51 84.4(13) y
C42 N11 C46 C47 87.6(12) y
ZR2 N11 C46 C47 -99.6(12) y
C51 C46 C47 C48 -2.7(16) y
N11 C46 C47 C48 -178.7(10) y
C51 C46 C47 C53 176.4(10) y
N11 C46 C47 C53 0.4(15) y
C46 C47 C48 C49 -0.9(17) y
C53 C47 C48 C49 179.9(11) y
C47 C48 C49 C50 2.2(18) y
C48 C49 C50 C51 0.4(18) y
C47 C46 C51 C50 5.0(15) y
N11 C46 C51 C50 -179.1(9) y
C47 C46 C51 C52 -177.2(10) y
N11 C46 C51 C52 -1.4(16) y
C49 C50 C51 C46 -3.8(16) y
C49 C50 C51 C52 178.3(11) y
C44 N12 C54 C55 -88.8(13) y
ZR2 N12 C54 C55 147.0(9) y
C44 N12 C54 C59 150.2(10) y
ZR2 N12 C54 C59 26.0(11) y
N12 C54 C55 C56 178.4(10) y
C59 C54 C55 C56 -63.1(13) y
C54 C55 C56 C57 55.9(14) y
C55 C56 C57 C58 -53.1(15) y
C56 C57 C58 C59 55.0(14) y
C62 N13 C59 C58 -35.1(17) y
ZR2 N13 C59 C58 166.7(8) y
C62 N13 C59 C54 -154.4(11) y
ZR2 N13 C59 C54 47.5(10) y
C57 C58 C59 N13 -176.8(10) y
C57 C58 C59 C54 -59.7(12) y
N12 C54 C59 N13 -41.7(11) y
C55 C54 C59 N13 -167.2(9) y
N12 C54 C59 C58 -168.5(9) y
C55 C54 C59 C58 66.0(12) y
C59 N13 C62 C63 171.0(11) y
ZR2 N13 C62 C63 -28.7(12) y
C59 N13 C62 C61 -11.6(18) y
ZR2 N13 C62 C61 148.7(10) y
C59 N13 C62 ZR2 -160.4(14) y
N13 C62 C63 C64 -37.7(16) y
C61 C62 C63 C64 144.8(11) y
ZR2 C62 C63 C64 -59.2(10) y
N13 C62 C63 ZR2 21.6(9) y
C61 C62 C63 ZR2 -155.9(10) y
C66 N14 C64 C63 -154.7(10) y
ZR2 N14 C64 C63 33.0(11) y
C66 N14 C64 C65 23.6(15) y
ZR2 N14 C64 C65 -148.7(9) y
C66 N14 C64 ZR2 172.3(11) y
C62 C63 C64 N14 34.6(16) y
ZR2 C63 C64 N14 -25.8(8) y
C62 C63 C64 C65 -143.7(11) y
ZR2 C63 C64 C65 155.9(9) y
C62 C63 C64 ZR2 60.4(10) y
C64 N14 C66 C71 78.7(12) y
ZR2 N14 C66 C71 -112.8(11) y
C64 N14 C66 C67 -106.0(12) y
ZR2 N14 C66 C67 62.5(15) y
C71 C66 C67 C68 1.5(16) y
N14 C66 C67 C68 -173.6(10) y
C71 C66 C67 C73 -176.1(10) y
N14 C66 C67 C73 8.8(16) y
C66 C67 C68 C69 -1.0(18) y
C73 C67 C68 C69 176.7(12) y
C67 C68 C69 C70 0(2) y
C68 C69 C70 C71 1.2(19) y
N14 C66 C71 C70 174.6(9) y
C67 C66 C71 C70 -0.7(15) y
N14 C66 C71 C72 -6.3(14) y
C67 C66 C71 C72 178.4(10) y
C69 C70 C71 C66 -0.7(17) y
C69 C70 C71 C72 -179.8(11) y
O7 S3 C74 F74B -173.9(8) y
O8 S3 C74 F74B -48.6(10) y
O9 S3 C74 F74B 68.2(9) y
O7 S3 C74 F74A 62.9(9) y
O8 S3 C74 F74A -171.8(8) y
O9 S3 C74 F74A -55.0(9) y
O7 S3 C74 F74C -54.5(10) y
O8 S3 C74 F74C 70.9(10) y
O9 S3 C74 F74C -172.3(8) y
O10 S4 C75 F75A 171.8(9) y
O11 S4 C75 F75A -65.7(10) y
O12 S4 C75 F75A 52.7(10) y
O10 S4 C75 F75C 50.4(9) y
O11 S4 C75 F75C 172.8(8) y
O12 S4 C75 F75C -68.8(9) y
O10 S4 C75 F75B -67.3(9) y
O11 S4 C75 F75B 55.2(9) y
O12 S4 C75 F75B 173.5(8) y
