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#$Date: 2025-07-06 18:28:15 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717954.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_7717954
loop_
_publ_author_name
'Hameury, Sophie'
'Bousquet, Laura'
'Saffon-Merceron, Nathalie'
'Baceiredo, Antoine'
'Madec, David'
'Maerten, Eddy'
_publ_section_title
;
 Phosphine/sulfoxide-carbone, a ligand with a flexible bonding mode for
 early to late transition metals.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4142
_journal_page_last               4150
_journal_paper_doi               10.1039/d4dt03372h
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_sum            'C70 H98 Cl8 N4 O6 P2 S2 Zr2'
_chemical_formula_weight         1683.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-14 deposited with the CCDC.	2025-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.578(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.201(3)
_cell_length_b                   43.730(6)
_cell_length_c                   10.6729(15)
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      19.48
_cell_measurement_theta_min      3.04
_cell_volume                     8478(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1295
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            72613
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        24.544
_diffrn_reflns_theta_max         24.544
_diffrn_reflns_theta_min         2.205
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       plate
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
; 
 Flack x determined using 2894 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         13343
_refine_ls_number_restraints     723
_refine_ls_restrained_S_all      1.401
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1259P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.864
_reflns_Friedel_fraction_max     0.864
_reflns_number_gt                8538
_reflns_number_total             13343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03372h2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7717951--7717956.cif.'
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               7717954
_shelx_shelxl_version_number     2019/3
_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   0.884
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.32443(7) 0.68823(3) 0.11016(11) 0.0321(3) Uani 1 1 d . . . . .
Cl1 Cl 0.38609(18) 0.69065(7) 0.3250(3) 0.0384(8) Uani 1 1 d . . . . .
Cl2 Cl 0.37208(19) 0.73831(8) 0.0531(4) 0.0453(9) Uani 1 1 d . . . . .
Cl3 Cl 0.2676(2) 0.68344(9) -0.1035(3) 0.0494(10) Uani 1 1 d . . . . .
P1 P 0.3299(2) 0.59933(7) 0.1132(4) 0.0372(8) Uani 1 1 d . . . . .
P2 P 0.19098(19) 0.75484(8) 0.1758(3) 0.0338(8) Uani 1 1 d . . . . .
S1 S 0.43788(18) 0.64461(8) 0.0335(3) 0.0385(8) Uani 1 1 d . . . . .
C22 C 0.4477(8) 0.6339(4) -0.1230(14) 0.050(4) Uani 1 1 d . . . . .
C23 C 0.4574(9) 0.6024(4) -0.1535(15) 0.054(4) Uani 1 1 d . . . . .
H23 H 0.461430 0.587462 -0.088800 0.065 Uiso 1 1 calc R U . . .
C24 C 0.4609(11) 0.5939(6) -0.2749(18) 0.085(5) Uani 1 1 d . U . . .
H24 H 0.467435 0.572971 -0.295088 0.103 Uiso 1 1 calc R U . . .
C25 C 0.4550(12) 0.6153(6) -0.3690(19) 0.095(5) Uani 1 1 d . U . . .
H25 H 0.457423 0.608771 -0.453542 0.114 Uiso 1 1 calc R U . . .
C26 C 0.4453(12) 0.6467(6) -0.3434(17) 0.092(6) Uani 1 1 d . U . . .
H26 H 0.442201 0.661277 -0.409586 0.111 Uiso 1 1 calc R U . . .
C27 C 0.4403(10) 0.6561(5) -0.2162(16) 0.073(6) Uani 1 1 d . . . . .
H27 H 0.432119 0.676890 -0.195679 0.088 Uiso 1 1 calc R U . . .
O1 O 0.4373(5) 0.6789(2) 0.0331(9) 0.042(2) Uani 1 1 d . . . . .
O2 O 0.2265(5) 0.66213(19) 0.1704(8) 0.035(2) Uani 1 1 d . . . . .
N1 N 0.3917(5) 0.5714(2) 0.1263(11) 0.038(3) Uani 1 1 d . . . . .
N2 N 0.2831(6) 0.5840(2) -0.0049(12) 0.043(3) Uani 1 1 d . . . . .
N3 N 0.1193(6) 0.7611(2) 0.2611(10) 0.036(3) Uani 1 1 d . . . . .
N4 N 0.1515(6) 0.7677(3) 0.0451(10) 0.038(3) Uani 1 1 d . . . . .
C1 C 0.3639(7) 0.6351(3) 0.1004(12) 0.038(3) Uani 1 1 d . . . . .
C2 C 0.3633(9) 0.5446(3) 0.0518(16) 0.055(4) Uani 1 1 d . . . . .
H2A H 0.404872 0.533209 0.018232 0.065 Uiso 1 1 calc R U . . .
H2B H 0.336627 0.530565 0.105910 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3148(9) 0.5553(3) -0.0493(16) 0.055(4) Uani 1 1 d . . . . .
H3A H 0.275609 0.540154 -0.070173 0.066 Uiso 1 1 calc R U . . .
H3B H 0.342286 0.559069 -0.125079 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4358(8) 0.5655(3) 0.2441(14) 0.047(4) Uani 1 1 d . . . . .
H4 H 0.443942 0.585905 0.284707 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3991(10) 0.5463(3) 0.3380(17) 0.061(4) Uani 1 1 d . . . . .
H5A H 0.382691 0.526974 0.298734 0.092 Uiso 1 1 calc R U . . .
H5B H 0.356446 0.557265 0.367250 0.092 Uiso 1 1 calc R U . . .
H5C H 0.433965 0.541982 0.409483 0.092 Uiso 1 1 calc R U . . .
C6 C 0.5116(9) 0.5533(4) 0.2217(17) 0.060(4) Uani 1 1 d . . . . .
H6A H 0.535148 0.566580 0.162162 0.090 Uiso 1 1 calc R U . . .
H6B H 0.507284 0.532542 0.187186 0.090 Uiso 1 1 calc R U . . .
H6C H 0.541497 0.552793 0.301312 0.090 Uiso 1 1 calc R U . . .
C7 C 0.2284(9) 0.6013(4) -0.0864(14) 0.051(4) Uani 1 1 d . . . . .
H7 H 0.220681 0.621310 -0.044089 0.061 Uiso 1 1 calc R U . . .
C8 C 0.1532(8) 0.5851(4) -0.0974(18) 0.069(5) Uani 1 1 d . . . . .
H8A H 0.130592 0.586016 -0.016530 0.103 Uiso 1 1 calc R U . . .
H8B H 0.160042 0.563630 -0.120903 0.103 Uiso 1 1 calc R U . . .
H8C H 0.121114 0.595212 -0.161772 0.103 Uiso 1 1 calc R U . . .
C9 C 0.2545(9) 0.6085(4) -0.2166(14) 0.058(4) Uani 1 1 d . . . . .
H9A H 0.247737 0.590449 -0.270581 0.087 Uiso 1 1 calc R U . . .
H9B H 0.306680 0.614099 -0.209270 0.087 Uiso 1 1 calc R U . . .
H9C H 0.225656 0.625556 -0.253427 0.087 Uiso 1 1 calc R U . . .
C10 C 0.2740(8) 0.6007(3) 0.2439(12) 0.038(3) Uani 1 1 d . . . . .
C11 C 0.2985(8) 0.6166(3) 0.3513(13) 0.044(4) Uani 1 1 d . . . . .
H11 H 0.342527 0.628308 0.351168 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2597(8) 0.6157(3) 0.4574(14) 0.047(4) Uani 1 1 d . . . . .
H12 H 0.276969 0.626486 0.530711 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1951(9) 0.5988(4) 0.4568(15) 0.054(4) Uani 1 1 d . . . . .
H13 H 0.167677 0.598056 0.529615 0.065 Uiso 1 1 calc R U . . .
C14 C 0.1705(9) 0.5827(4) 0.3473(14) 0.051(4) Uani 1 1 d . . . . .
H14 H 0.126226 0.571170 0.346094 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2103(7) 0.5838(3) 0.2433(13) 0.040(3) Uani 1 1 d . . . . .
H15 H 0.193893 0.572866 0.169940 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5228(7) 0.6338(3) 0.1150(15) 0.044(4) Uani 1 1 d . . . . .
C17 C 0.5235(8) 0.6354(3) 0.2471(14) 0.048(4) Uani 1 1 d . . . . .
H17 H 0.481637 0.641738 0.289342 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5898(8) 0.6270(4) 0.3123(16) 0.055(4) Uani 1 1 d . . . . .
H18 H 0.593058 0.627582 0.401464 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6493(9) 0.6182(4) 0.2509(17) 0.056(4) Uani 1 1 d . . . . .
H19 H 0.693408 0.612710 0.298067 0.068 Uiso 1 1 calc R U . . .
C20 C 0.6473(9) 0.6169(4) 0.123(2) 0.067(5) Uani 1 1 d . . . . .
H20 H 0.689178 0.610395 0.081339 0.080 Uiso 1 1 calc R U . . .
C21 C 0.5834(8) 0.6252(3) 0.0546(16) 0.053(4) Uani 1 1 d . . . . .
H21 H 0.581705 0.624990 -0.034520 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2251(6) 0.7180(3) 0.1795(12) 0.030(3) Uani 1 1 d . . . . .
C29 C 0.0650(8) 0.7820(4) 0.1973(13) 0.049(4) Uani 1 1 d . . . . .
H29A H 0.076813 0.803592 0.217841 0.059 Uiso 1 1 calc R U . . .
H29B H 0.014602 0.777439 0.221785 0.059 Uiso 1 1 calc R U . . .
C30 C 0.0724(8) 0.7755(3) 0.0559(14) 0.047(4) Uani 1 1 d . . . . .
H30A H 0.040356 0.758299 0.027246 0.056 Uiso 1 1 calc R U . . .
H30B H 0.058724 0.793831 0.004927 0.056 Uiso 1 1 calc R U . . .
C31 C 0.1285(8) 0.7634(3) 0.3993(13) 0.045(4) Uani 1 1 d . . . . .
H31 H 0.172636 0.751047 0.427781 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1407(10) 0.7957(4) 0.4468(15) 0.062(4) Uani 1 1 d . . . . .
H32A H 0.094866 0.807412 0.433784 0.092 Uiso 1 1 calc R U . . .
H32B H 0.179310 0.805487 0.400762 0.092 Uiso 1 1 calc R U . . .
H32C H 0.155749 0.795261 0.536528 0.092 Uiso 1 1 calc R U . . .
C33 C 0.0613(8) 0.7490(4) 0.4555(14) 0.054(4) Uani 1 1 d . . . . .
H33A H 0.055792 0.727821 0.426310 0.081 Uiso 1 1 calc R U . . .
H33B H 0.017086 0.760657 0.428718 0.081 Uiso 1 1 calc R U . . .
H33C H 0.068016 0.749284 0.547265 0.081 Uiso 1 1 calc R U . . .
C34 C 0.1764(8) 0.7634(4) -0.0802(13) 0.048(4) Uani 1 1 d . . . . .
H34 H 0.227151 0.754536 -0.070165 0.058 Uiso 1 1 calc R U . . .
C35 C 0.1294(9) 0.7408(4) -0.1593(14) 0.060(5) Uani 1 1 d . . . . .
H35A H 0.080089 0.749360 -0.176763 0.091 Uiso 1 1 calc R U . . .
H35B H 0.125705 0.721510 -0.113311 0.091 Uiso 1 1 calc R U . . .
H35C H 0.152263 0.737004 -0.238585 0.091 Uiso 1 1 calc R U . . .
C36 C 0.1828(12) 0.7936(5) -0.1467(17) 0.087(6) Uani 1 1 d . . . . .
H36A H 0.217881 0.806713 -0.098541 0.130 Uiso 1 1 calc R U . . .
H36B H 0.134497 0.803562 -0.154055 0.130 Uiso 1 1 calc R U . . .
H36C H 0.200113 0.790127 -0.230626 0.130 Uiso 1 1 calc R U . . .
C37 C 0.2637(7) 0.7805(3) 0.2255(13) 0.036(3) Uani 1 1 d . . . . .
C38 C 0.3201(8) 0.7720(4) 0.3158(13) 0.045(4) Uani 1 1 d . . . . .
H38 H 0.324987 0.751321 0.342020 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3675(8) 0.7937(4) 0.3649(15) 0.055(4) Uani 1 1 d . . . . .
H39 H 0.404824 0.787915 0.426592 0.065 Uiso 1 1 calc R U . . .
C40 C 0.3625(9) 0.8227(4) 0.3281(18) 0.064(5) Uani 1 1 d . . . . .
H40 H 0.396109 0.837352 0.364090 0.077 Uiso 1 1 calc R U . . .
C41 C 0.3105(9) 0.8316(4) 0.2407(17) 0.059(5) Uani 1 1 d . . . . .
H41 H 0.307249 0.852512 0.216732 0.071 Uiso 1 1 calc R U . . .
C42 C 0.2616(8) 0.8106(3) 0.1852(15) 0.045(4) Uani 1 1 d . . . . .
H42 H 0.226941 0.816799 0.119959 0.054 Uiso 1 1 calc R U . . .
C43 C 0.1518(7) 0.6811(3) 0.3584(12) 0.036(3) Uani 1 1 d . . . . .
C44 C 0.0891(8) 0.6653(4) 0.3815(14) 0.050(4) Uani 1 1 d . . . . .
H44 H 0.056339 0.658188 0.315051 0.060 Uiso 1 1 calc R U . . .
C45 C 0.0752(10) 0.6600(5) 0.5092(19) 0.071(5) Uani 1 1 d . . . . .
H45 H 0.032828 0.648801 0.529045 0.085 Uiso 1 1 calc R U . . .
C46 C 0.1234(12) 0.6712(4) 0.6066(17) 0.072(5) Uani 1 1 d . . . . .
H46 H 0.112764 0.668477 0.691855 0.086 Uiso 1 1 calc R U . . .
C47 C 0.1864(9) 0.6862(3) 0.5758(13) 0.044(4) Uani 1 1 d . . . . .
H47 H 0.220489 0.692993 0.640867 0.053 Uiso 1 1 calc R U . . .
C48 C 0.2008(8) 0.6915(3) 0.4519(13) 0.043(4) Uani 1 1 d . . . . .
H48 H 0.243967 0.702215 0.431876 0.052 Uiso 1 1 calc R U . . .
S2 S 0.17644(17) 0.68819(7) 0.2021(3) 0.0329(8) Uani 1 1 d D . . . .
C49 C 0.0921(13) 0.6823(7) 0.110(3) 0.045(3) Uani 0.65(2) 1 d D U P A 1
C50 C 0.0317(18) 0.6988(7) 0.131(3) 0.047(3) Uani 0.65(2) 1 d . U P A 1
H50 H 0.033019 0.714091 0.194396 0.056 Uiso 0.65(2) 1 calc R U P A 1
C51 C -0.0344(16) 0.6928(7) 0.056(4) 0.051(3) Uani 0.65(2) 1 d . U P A 1
H51 H -0.078342 0.703571 0.070683 0.061 Uiso 0.65(2) 1 calc R U P A 1
C52 C -0.0340(14) 0.6719(6) -0.036(3) 0.052(4) Uani 0.65(2) 1 d . U P A 1
H52 H -0.078492 0.667759 -0.084041 0.062 Uiso 0.65(2) 1 calc R U P A 1
C53 C 0.0288(13) 0.6563(6) -0.062(3) 0.053(4) Uani 0.65(2) 1 d . U P A 1
H53 H 0.028124 0.642127 -0.129265 0.064 Uiso 0.65(2) 1 calc R U P A 1
C54 C 0.0914(13) 0.6613(6) 0.010(3) 0.050(4) Uani 0.65(2) 1 d . U P A 1
H54 H 0.135172 0.650656 -0.007633 0.060 Uiso 0.65(2) 1 calc R U P A 1
C49' C 0.0924(19) 0.6790(10) 0.119(5) 0.047(4) Uani 0.35(2) 1 d DG U P A 2
C50' C 0.032(3) 0.6984(9) 0.115(6) 0.048(4) Uani 0.35(2) 1 d G U P A 2
H50' H 0.036053 0.718166 0.151875 0.057 Uiso 0.35(2) 1 calc R U P A 2
C51' C -0.035(2) 0.6889(9) 0.057(5) 0.051(4) Uani 0.35(2) 1 d G U P A 2
H51' H -0.076227 0.702186 0.054706 0.061 Uiso 0.35(2) 1 calc R U P A 2
C52' C -0.0410(13) 0.6600(9) 0.004(4) 0.052(4) Uani 0.35(2) 1 d G U P A 2
H52' H -0.086571 0.653504 -0.035693 0.063 Uiso 0.35(2) 1 calc R U P A 2
C53' C 0.0196(15) 0.6406(7) 0.008(3) 0.051(4) Uani 0.35(2) 1 d G U P A 2
H53' H 0.015365 0.620803 -0.028925 0.061 Uiso 0.35(2) 1 calc R U P A 2
C54' C 0.0863(13) 0.6501(9) 0.065(4) 0.050(4) Uani 0.35(2) 1 d G U P A 2
H54' H 0.127646 0.636783 0.068243 0.060 Uiso 0.35(2) 1 calc R U P A 2
Zr2 Zr 0.57074(18) 0.49205(10) 0.7338(3) 0.0665(18) Uani 0.5 1 d D U P B -1
Cl4 Cl 0.5881(12) 0.5331(4) 0.8854(16) 0.098(5) Uani 0.5 1 d D U P B -1
Cl5 Cl 0.5759(9) 0.4528(3) 0.5742(11) 0.092(4) Uani 0.5 1 d D U P B -1
Cl6 Cl 0.4408(6) 0.4893(4) 0.7644(13) 0.130(8) Uani 0.5 1 d D U P B -1
Cl7 Cl 0.5606(9) 0.5297(3) 0.5650(11) 0.090(4) Uani 0.5 1 d D U P B -1
Cl8 Cl 0.6005(13) 0.4531(4) 0.8916(16) 0.097(6) Uani 0.5 1 d D U P B -1
O3 O 0.6889(12) 0.5062(6) 0.708(2) 0.087(6) Uani 0.5 1 d D U P B -1
C55 C 0.724(2) 0.5132(10) 0.577(4) 0.110(9) Uani 0.5 1 d D U P B -1
H55A H 0.703174 0.499226 0.510652 0.132 Uiso 0.5 1 calc R U P B -1
H55B H 0.713718 0.534550 0.550381 0.132 Uiso 0.5 1 calc R U P B -1
C56 C 0.793(2) 0.5087(10) 0.598(4) 0.120(11) Uani 0.5 1 d D U P B -1
H56A H 0.818220 0.528607 0.612864 0.144 Uiso 0.5 1 calc R U P B -1
H56B H 0.813270 0.499229 0.522983 0.144 Uiso 0.5 1 calc R U P B -1
C57 C 0.8081(19) 0.4883(10) 0.710(4) 0.122(11) Uani 0.5 1 d D U P B -1
H57A H 0.821662 0.467614 0.681077 0.146 Uiso 0.5 1 calc R U P B -1
H57B H 0.850327 0.496473 0.762567 0.146 Uiso 0.5 1 calc R U P B -1
C58 C 0.752(2) 0.4862(9) 0.776(4) 0.106(9) Uani 0.5 1 d D U P B -1
H58A H 0.764038 0.494031 0.861856 0.128 Uiso 0.5 1 calc R U P B -1
H58B H 0.736073 0.464657 0.781780 0.128 Uiso 0.5 1 calc R U P B -1
Zr3 Zr 0.8814(2) 0.54783(12) 0.1873(4) 0.0908(14) Uani 0.5 1 d D U P C -1
Cl10 Cl 0.9273(6) 0.5099(3) 0.3397(11) 0.123(6) Uani 0.5 1 d D U P C -1
Cl11 Cl 0.8357(8) 0.5766(4) 0.3538(11) 0.140(5) Uani 0.5 1 d D U P C -1
Cl12 Cl 0.9964(7) 0.5751(4) 0.1794(17) 0.154(6) Uani 0.5 1 d D U P C -1
Cl13 Cl 0.8206(6) 0.5807(3) 0.0323(11) 0.115(4) Uani 0.5 1 d D U P C -1
Cl14 Cl 0.9021(8) 0.5125(3) 0.0215(11) 0.130(5) Uani 0.5 1 d D U P C -1
O4 O 0.7770(17) 0.5177(8) 0.174(3) 0.111(5) Uani 0.5 1 d D U P C -1
C59 C 0.7057(19) 0.5276(10) 0.216(5) 0.103(6) Uani 0.5 1 d D U P C -1
H59A H 0.682895 0.542646 0.155709 0.124 Uiso 0.5 1 calc R U P C -1
H59B H 0.712208 0.537408 0.299151 0.124 Uiso 0.5 1 calc R U P C -1
C60 C 0.6567(16) 0.4997(13) 0.223(4) 0.116(7) Uani 0.5 1 d D U P C -1
H60A H 0.607474 0.504402 0.252059 0.139 Uiso 0.5 1 calc R U P C -1
H60B H 0.652033 0.487977 0.142966 0.139 Uiso 0.5 1 calc R U P C -1
C61 C 0.707(2) 0.4847(11) 0.322(4) 0.128(7) Uani 0.5 1 d D U P C -1
H61A H 0.694831 0.463033 0.337544 0.154 Uiso 0.5 1 calc R U P C -1
H61B H 0.712100 0.496274 0.401517 0.154 Uiso 0.5 1 calc R U P C -1
C62 C 0.775(2) 0.4884(8) 0.241(5) 0.124(7) Uani 0.5 1 d D U P C -1
H62A H 0.820489 0.486406 0.295712 0.149 Uiso 0.5 1 calc R U P C -1
H62B H 0.774493 0.471650 0.178400 0.149 Uiso 0.5 1 calc R U P C -1
O5 O 0.4358(11) 0.2626(5) 0.706(2) 0.147(5) Uani 1 1 d . U . . .
C70 C 0.3683(15) 0.2700(7) 0.642(3) 0.138(6) Uani 1 1 d D U . . .
H70A H 0.374040 0.271836 0.551052 0.165 Uiso 1 1 calc R U . . .
H70B H 0.349037 0.289546 0.673603 0.165 Uiso 1 1 calc R U . . .
C71 C 0.3186(13) 0.2445(6) 0.669(3) 0.127(6) Uani 1 1 d D U . . .
H71A H 0.289514 0.238830 0.590817 0.152 Uiso 1 1 calc R U . . .
H71B H 0.283758 0.251221 0.730998 0.152 Uiso 1 1 calc R U . . .
C72 C 0.3597(11) 0.2170(6) 0.719(3) 0.131(6) Uani 1 1 d D U . . .
H72A H 0.352512 0.199076 0.662638 0.157 Uiso 1 1 calc R U . . .
H72B H 0.346395 0.211539 0.804458 0.157 Uiso 1 1 calc R U . . .
C73 C 0.4369(12) 0.2297(7) 0.718(3) 0.134(6) Uani 1 1 d D U . . .
H73A H 0.464999 0.223900 0.796767 0.161 Uiso 1 1 calc R U . . .
H73B H 0.462008 0.220695 0.646992 0.161 Uiso 1 1 calc R U . . .
O12 O 0.283(3) 0.4932(7) 0.553(4) 0.190(13) Uani 0.5 1 d D U P D -1
C74 C 0.273(4) 0.5248(7) 0.592(9) 0.186(13) Uani 0.5 1 d D U P D -1
H74A H 0.267642 0.538134 0.517151 0.223 Uiso 0.5 1 calc R U P D -1
H74B H 0.316259 0.531686 0.644659 0.223 Uiso 0.5 1 calc R U P D -1
C75 C 0.205(4) 0.5281(13) 0.665(9) 0.184(13) Uani 0.5 1 d D U P D -1
H75A H 0.170724 0.543118 0.625372 0.221 Uiso 0.5 1 calc R U P D -1
H75B H 0.218669 0.534530 0.752632 0.221 Uiso 0.5 1 calc R U P D -1
C76 C 0.172(3) 0.4953(14) 0.661(5) 0.189(13) Uani 0.5 1 d D U P D -1
H76A H 0.152391 0.489848 0.743240 0.226 Uiso 0.5 1 calc R U P D -1
H76B H 0.131386 0.493640 0.594996 0.226 Uiso 0.5 1 calc R U P D -1
C77 C 0.235(4) 0.4757(8) 0.633(10) 0.190(13) Uani 0.5 1 d D U P D -1
H77A H 0.262600 0.469666 0.712203 0.227 Uiso 0.5 1 calc R U P D -1
H77B H 0.217271 0.456942 0.589233 0.227 Uiso 0.5 1 calc R U P D -1
C83 C 0.118(2) 0.4963(16) 0.231(4) 0.118(9) Uani 0.5 1 d D U P E -1
H83A H 0.103239 0.474681 0.220652 0.142 Uiso 0.5 1 calc R U P E -1
H83B H 0.106411 0.504064 0.314289 0.142 Uiso 0.5 1 calc R U P E -1
C84 C 0.201(2) 0.502(3) 0.202(3) 0.116(9) Uani 0.5 1 d D U P E -1
H84A H 0.215238 0.523654 0.212570 0.140 Uiso 0.5 1 calc R U P E -1
H84B H 0.235138 0.488753 0.252831 0.140 Uiso 0.5 1 calc R U P E -1
O6 O 0.1947(16) 0.4930(9) 0.072(3) 0.119(9) Uani 0.5 1 d D U P E -1
C81 C 0.120(2) 0.4945(16) 0.024(4) 0.121(10) Uani 0.5 1 d D U P E -1
H81A H 0.095702 0.474260 0.022685 0.145 Uiso 0.5 1 calc R U P E -1
H81B H 0.115481 0.503576 -0.061541 0.145 Uiso 0.5 1 calc R U P E -1
C82 C 0.089(2) 0.5164(10) 0.125(4) 0.119(10) Uani 0.5 1 d D U P E -1
H82A H 0.112311 0.536921 0.125645 0.142 Uiso 0.5 1 calc R U P E -1
H82B H 0.035130 0.518018 0.118538 0.142 Uiso 0.5 1 calc R U P E -1
C89 C 0.955(3) 0.4262(9) 0.771(4) 0.115(8) Uani 0.5 1 d D U P F 1
H89A H 0.900990 0.427948 0.758824 0.138 Uiso 0.5 1 calc R U P F 1
H89B H 0.969245 0.424534 0.861462 0.138 Uiso 0.5 1 calc R U P F 1
C90 C 0.982(3) 0.3992(7) 0.701(4) 0.109(8) Uani 0.5 1 d D U P F 1
H90A H 1.021671 0.388299 0.751482 0.131 Uiso 0.5 1 calc R U P F 1
H90B H 0.941722 0.384665 0.679075 0.131 Uiso 0.5 1 calc R U P F 1
O10 O 1.0088(18) 0.4118(6) 0.596(3) 0.113(7) Uani 0.5 1 d D U P F 1
C92 C 1.029(3) 0.4425(8) 0.604(4) 0.109(8) Uani 0.5 1 d D U P F 1
H92A H 1.010799 0.453894 0.528128 0.130 Uiso 0.5 1 calc R U P F 1
H92B H 1.082744 0.444892 0.616492 0.130 Uiso 0.5 1 calc R U P F 1
C93 C 0.992(3) 0.4526(8) 0.715(4) 0.108(8) Uani 0.5 1 d D U P F 1
H93A H 0.954727 0.468493 0.690275 0.130 Uiso 0.5 1 calc R U P F 1
H93B H 1.028105 0.461639 0.776935 0.130 Uiso 0.5 1 calc R U P F 1
C95 C 0.734(3) 0.3780(14) 0.798(4) 0.170(13) Uani 0.5 1 d D U P G 2
H95A H 0.714528 0.368645 0.873313 0.204 Uiso 0.5 1 calc R U P G 2
H95B H 0.749896 0.399210 0.818772 0.204 Uiso 0.5 1 calc R U P G 2
C96 C 0.678(2) 0.3781(15) 0.694(5) 0.172(13) Uani 0.5 1 d D U P G 2
H96A H 0.643433 0.360758 0.699932 0.207 Uiso 0.5 1 calc R U P G 2
H96B H 0.650031 0.397474 0.689833 0.207 Uiso 0.5 1 calc R U P G 2
O11 O 0.721(3) 0.3748(10) 0.587(4) 0.176(13) Uani 0.5 1 d D U P G 2
C98 C 0.795(3) 0.3643(15) 0.618(5) 0.175(13) Uani 0.5 1 d D U P G 2
H98A H 0.831435 0.379746 0.594645 0.210 Uiso 0.5 1 calc R U P G 2
H98B H 0.804509 0.344871 0.574384 0.210 Uiso 0.5 1 calc R U P G 2
C99 C 0.797(3) 0.3600(13) 0.756(5) 0.171(13) Uani 0.5 1 d D U P G 2
H99A H 0.844060 0.367494 0.795778 0.205 Uiso 0.5 1 calc R U P G 2
H99B H 0.791357 0.338066 0.776847 0.205 Uiso 0.5 1 calc R U P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O2 Zr1 O1 139.1(3) . . ?
O2 Zr1 C28 63.7(4) . . ?
O1 Zr1 C28 157.1(4) . . ?
O2 Zr1 C1 76.6(4) . . ?
O1 Zr1 C1 62.8(4) . . ?
C28 Zr1 C1 139.9(4) . . ?
O2 Zr1 Cl2 145.8(2) . . ?
O1 Zr1 Cl2 74.4(2) . . ?
C28 Zr1 Cl2 82.9(3) . . ?
C1 Zr1 Cl2 137.2(3) . . ?
O2 Zr1 Cl3 85.8(2) . . ?
O1 Zr1 Cl3 89.2(3) . . ?
C28 Zr1 Cl3 92.9(3) . . ?
C1 Zr1 Cl3 89.3(3) . . ?
Cl2 Zr1 Cl3 88.88(14) . . ?
O2 Zr1 Cl1 94.5(2) . . ?
O1 Zr1 Cl1 88.6(3) . . ?
C28 Zr1 Cl1 89.9(3) . . ?
C1 Zr1 Cl1 87.9(3) . . ?
Cl2 Zr1 Cl1 92.56(13) . . ?
Cl3 Zr1 Cl1 176.97(13) . . ?
N2 P1 N1 94.7(6) . . ?
N2 P1 C1 119.8(6) . . ?
N1 P1 C1 116.0(6) . . ?
N2 P1 C10 109.0(6) . . ?
N1 P1 C10 112.0(6) . . ?
C1 P1 C10 105.3(6) . . ?
N4 P2 N3 95.3(6) . . ?
N4 P2 C28 118.8(6) . . ?
N3 P2 C28 115.8(6) . . ?
N4 P2 C37 108.4(6) . . ?
N3 P2 C37 109.0(6) . . ?
C28 P2 C37 108.7(6) . . ?
O1 S1 C1 104.6(6) . . ?
O1 S1 C22 105.5(7) . . ?
C1 S1 C22 119.2(7) . . ?
O1 S1 C16 105.7(6) . . ?
C1 S1 C16 115.8(7) . . ?
C22 S1 C16 104.8(7) . . ?
C27 C22 C23 121.2(15) . . ?
C27 C22 S1 118.8(13) . . ?
C23 C22 S1 119.8(12) . . ?
C24 C23 C22 119.8(17) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 121.7(19) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 118.6(19) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C22 C27 C26 118.1(18) . . ?
C22 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
S1 O1 Zr1 100.6(5) . . ?
S2 O2 Zr1 100.4(4) . . ?
C4 N1 C2 118.1(11) . . ?
C4 N1 P1 122.1(9) . . ?
C2 N1 P1 108.9(9) . . ?
C3 N2 C7 120.4(12) . . ?
C3 N2 P1 113.9(10) . . ?
C7 N2 P1 123.0(9) . . ?
C31 N3 C29 116.6(10) . . ?
C31 N3 P2 121.0(9) . . ?
C29 N3 P2 112.0(8) . . ?
C34 N4 C30 117.4(11) . . ?
C34 N4 P2 126.6(9) . . ?
C30 N4 P2 113.0(9) . . ?
S1 C1 P1 126.4(8) . . ?
S1 C1 Zr1 91.6(6) . . ?
P1 C1 Zr1 140.2(7) . . ?
C3 C2 N1 108.7(11) . . ?
C3 C2 H2A 110.0 . . ?
N1 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
N1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C2 C3 N2 105.9(13) . . ?
C2 C3 H3A 110.6 . . ?
N2 C3 H3A 110.6 . . ?
C2 C3 H3B 110.6 . . ?
N2 C3 H3B 110.6 . . ?
H3A C3 H3B 108.7 . . ?
N1 C4 C5 115.3(12) . . ?
N1 C4 C6 112.4(13) . . ?
C5 C4 C6 111.0(12) . . ?
N1 C4 H4 105.8 . . ?
C5 C4 H4 105.8 . . ?
C6 C4 H4 105.8 . . ?
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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 113.7(12) . . ?
N2 C7 C8 111.8(13) . . ?
C9 C7 C8 110.5(13) . . ?
N2 C7 H7 106.8 . . ?
C9 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
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 . . ?
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 . . ?
C15 C10 C11 120.0(13) . . ?
C15 C10 P1 120.2(10) . . ?
C11 C10 P1 119.5(11) . . ?
C12 C11 C10 120.6(14) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.4(15) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 119.6(14) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 119.9(14) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C10 120.4(13) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C21 C16 C17 121.9(14) . . ?
C21 C16 S1 122.9(12) . . ?
C17 C16 S1 115.2(11) . . ?
C18 C17 C16 115.9(14) . . ?
C18 C17 H17 122.1 . . ?
C16 C17 H17 122.1 . . ?
C19 C18 C17 121.6(15) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 121.4(14) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 119.2(15) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C16 C21 C20 120.1(16) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
S2 C28 P2 124.2(7) . . ?
S2 C28 Zr1 92.3(5) . . ?
P2 C28 Zr1 141.4(6) . . ?
N3 C29 C30 103.9(11) . . ?
N3 C29 H29A 111.0 . . ?
C30 C29 H29A 111.0 . . ?
N3 C29 H29B 111.0 . . ?
C30 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
N4 C30 C29 105.0(11) . . ?
N4 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
N4 C30 H30B 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
N3 C31 C32 113.8(12) . . ?
N3 C31 C33 108.6(12) . . ?
C32 C31 C33 111.0(12) . . ?
N3 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C36 110.9(13) . . ?
N4 C34 C35 113.4(12) . . ?
C36 C34 C35 111.3(14) . . ?
N4 C34 H34 106.9 . . ?
C36 C34 H34 107.0 . . ?
C35 C34 H34 106.9 . . ?
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 . . ?
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 . . ?
C42 C37 C38 117.8(12) . . ?
C42 C37 P2 119.9(10) . . ?
C38 C37 P2 121.9(10) . . ?
C39 C38 C37 119.6(14) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 121.3(16) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.9(16) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 120.6(16) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 119.6(15) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C48 123.1(12) . . ?
C44 C43 S2 121.1(11) . . ?
C48 C43 S2 115.7(10) . . ?
C43 C44 C45 117.0(15) . . ?
C43 C44 H44 121.5 . . ?
C45 C44 H44 121.5 . . ?
C46 C45 C44 120.9(17) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C45 118.6(16) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C46 C47 C48 121.2(16) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C43 C48 C47 119.0(14) . . ?
C43 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
O2 S2 C28 103.5(5) . . ?
O2 S2 C49' 103.4(15) . . ?
C28 S2 C49' 125.4(17) . . ?
O2 S2 C43 105.6(6) . . ?
C28 S2 C43 117.1(7) . . ?
C49' S2 C43 99.7(19) . . ?
O2 S2 C49 106.1(11) . . ?
C28 S2 C49 119.8(12) . . ?
C43 S2 C49 103.5(13) . . ?
C50 C49 C54 121(2) . . ?
C50 C49 S2 121(2) . . ?
C54 C49 S2 118(2) . . ?
C49 C50 C51 118(2) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C52 C51 C50 120(2) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C53 122(2) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 H52 119.0 . . ?
C54 C53 C52 119(2) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C49 120(2) . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C50' C49' C54' 120.0 . . ?
C50' C49' S2 122(2) . . ?
C54' C49' S2 117(2) . . ?
C49' C50' C51' 120.0 . . ?
C49' C50' H50' 120.0 . . ?
C51' C50' H50' 120.0 . . ?
C50' C51' C52' 120.0 . . ?
C50' C51' H51' 120.0 . . ?
C52' C51' H51' 120.0 . . ?
C51' C52' C53' 120.0 . . ?
C51' C52' H52' 120.0 . . ?
C53' C52' H52' 120.0 . . ?
C54' C53' C52' 120.0 . . ?
C54' C53' H53' 120.0 . . ?
C52' C53' H53' 120.0 . . ?
C53' C54' C49' 120.0 . . ?
C53' C54' H54' 120.0 . . ?
C49' C54' H54' 120.0 . . ?
O3 Zr2 Cl6 167.1(8) . . ?
O3 Zr2 Cl4 78.2(9) . . ?
Cl6 Zr2 Cl4 92.0(6) . . ?
O3 Zr2 Cl5 91.6(8) . . ?
Cl6 Zr2 Cl5 98.1(5) . . ?
Cl4 Zr2 Cl5 169.8(7) . . ?
O3 Zr2 Cl8 96.0(8) . . ?
Cl6 Zr2 Cl8 92.8(6) . . ?
Cl4 Zr2 Cl8 92.4(4) . . ?
Cl5 Zr2 Cl8 88.6(6) . . ?
O3 Zr2 Cl7 75.7(7) . . ?
Cl6 Zr2 Cl7 96.0(5) . . ?
Cl4 Zr2 Cl7 89.7(6) . . ?
Cl5 Zr2 Cl7 87.9(5) . . ?
Cl8 Zr2 Cl7 170.9(7) . . ?
C58 O3 C55 101(3) . . ?
C58 O3 Zr2 117(2) . . ?
C55 O3 Zr2 126(2) . . ?
C56 C55 O3 105(3) . . ?
C56 C55 H55A 110.7 . . ?
O3 C55 H55A 110.7 . . ?
C56 C55 H55B 110.7 . . ?
O3 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
C55 C56 C57 110.8(19) . . ?
C55 C56 H56A 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C58 C57 C56 111.6(18) . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57B 109.3 . . ?
C56 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 O3 107(2) . . ?
C57 C58 H58A 110.4 . . ?
O3 C58 H58A 110.4 . . ?
C57 C58 H58B 110.4 . . ?
O3 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
O4 Zr3 Cl11 91.3(9) . . ?
O4 Zr3 Cl14 75.7(9) . . ?
Cl11 Zr3 Cl14 167.0(6) . . ?
O4 Zr3 Cl13 87.5(8) . . ?
Cl11 Zr3 Cl13 91.8(5) . . ?
Cl14 Zr3 Cl13 87.9(5) . . ?
O4 Zr3 Cl12 172.4(10) . . ?
Cl11 Zr3 Cl12 96.3(6) . . ?
Cl14 Zr3 Cl12 96.7(6) . . ?
Cl13 Zr3 Cl12 92.5(5) . . ?
O4 Zr3 Cl10 84.3(8) . . ?
Cl11 Zr3 Cl10 89.0(4) . . ?
Cl14 Zr3 Cl10 89.5(5) . . ?
Cl13 Zr3 Cl10 171.7(5) . . ?
Cl12 Zr3 Cl10 95.6(5) . . ?
C59 O4 C62 93(4) . . ?
C59 O4 Zr3 124(3) . . ?
C62 O4 Zr3 121(3) . . ?
O4 C59 C60 108(3) . . ?
O4 C59 H59A 110.1 . . ?
C60 C59 H59A 110.1 . . ?
O4 C59 H59B 110.1 . . ?
C60 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
C61 C60 C59 93(3) . . ?
C61 C60 H60A 113.1 . . ?
C59 C60 H60A 113.1 . . ?
C61 C60 H60B 113.1 . . ?
C59 C60 H60B 113.1 . . ?
H60A C60 H60B 110.5 . . ?
C60 C61 C62 92(3) . . ?
C60 C61 H61A 113.3 . . ?
C62 C61 H61A 113.3 . . ?
C60 C61 H61B 113.3 . . ?
C62 C61 H61B 113.3 . . ?
H61A C61 H61B 110.6 . . ?
O4 C62 C61 114(3) . . ?
O4 C62 H62A 108.7 . . ?
C61 C62 H62A 108.7 . . ?
O4 C62 H62B 108.7 . . ?
C61 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
C70 O5 C73 106(2) . . ?
O5 C70 C71 105(2) . . ?
O5 C70 H70A 110.7 . . ?
C71 C70 H70A 110.7 . . ?
O5 C70 H70B 110.7 . . ?
C71 C70 H70B 110.7 . . ?
H70A C70 H70B 108.8 . . ?
C70 C71 C72 112(2) . . ?
C70 C71 H71A 109.2 . . ?
C72 C71 H71A 109.2 . . ?
C70 C71 H71B 109.2 . . ?
C72 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
C71 C72 C73 99(2) . . ?
C71 C72 H72A 112.1 . . ?
C73 C72 H72A 112.1 . . ?
C71 C72 H72B 112.1 . . ?
C73 C72 H72B 112.1 . . ?
H72A C72 H72B 109.7 . . ?
O5 C73 C72 111(2) . . ?
O5 C73 H73A 109.4 . . ?
C72 C73 H73A 109.4 . . ?
O5 C73 H73B 109.4 . . ?
C72 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C74 O12 C77 103.0(19) . . ?
O12 C74 C75 112(3) . . ?
O12 C74 H74A 109.3 . . ?
C75 C74 H74A 109.3 . . ?
O12 C74 H74B 109.3 . . ?
C75 C74 H74B 109.3 . . ?
H74A C74 H74B 107.9 . . ?
C74 C75 C76 104(2) . . ?
C74 C75 H75A 111.1 . . ?
C76 C75 H75A 111.1 . . ?
C74 C75 H75B 111.1 . . ?
C76 C75 H75B 111.1 . . ?
H75A C75 H75B 109.0 . . ?
C77 C76 C75 103(3) . . ?
C77 C76 H76A 111.2 . . ?
C75 C76 H76A 111.2 . . ?
C77 C76 H76B 111.2 . . ?
C75 C76 H76B 111.2 . . ?
H76A C76 H76B 109.1 . . ?
O12 C77 C76 109(3) . . ?
O12 C77 H77A 110.0 . . ?
C76 C77 H77A 110.0 . . ?
O12 C77 H77B 110.0 . . ?
C76 C77 H77B 110.0 . . ?
H77A C77 H77B 108.4 . . ?
C82 C83 C84 93(3) . . ?
C82 C83 H83A 113.1 . . ?
C84 C83 H83A 113.1 . . ?
C82 C83 H83B 113.1 . . ?
C84 C83 H83B 113.1 . . ?
H83A C83 H83B 110.5 . . ?
O6 C84 C83 98(4) . . ?
O6 C84 H84A 112.2 . . ?
C83 C84 H84A 112.2 . . ?
O6 C84 H84B 112.2 . . ?
C83 C84 H84B 112.2 . . ?
H84A C84 H84B 109.8 . . ?
C81 O6 C84 111(3) . . ?
O6 C81 C82 99(3) . . ?
O6 C81 H81A 112.1 . . ?
C82 C81 H81A 112.1 . . ?
O6 C81 H81B 112.1 . . ?
C82 C81 H81B 112.1 . . ?
H81A C81 H81B 109.7 . . ?
C83 C82 C81 92(3) . . ?
C83 C82 H82A 113.2 . . ?
C81 C82 H82A 113.2 . . ?
C83 C82 H82B 113.2 . . ?
C81 C82 H82B 113.2 . . ?
H82A C82 H82B 110.6 . . ?
C93 C89 C90 104(2) . . ?
C93 C89 H89A 110.9 . . ?
C90 C89 H89A 110.9 . . ?
C93 C89 H89B 110.9 . . ?
C90 C89 H89B 110.9 . . ?
H89A C89 H89B 108.9 . . ?
O10 C90 C89 103(3) . . ?
O10 C90 H90A 111.1 . . ?
C89 C90 H90A 111.1 . . ?
O10 C90 H90B 111.1 . . ?
C89 C90 H90B 111.1 . . ?
H90A C90 H90B 109.0 . . ?
C90 O10 C92 116(3) . . ?
O10 C92 C93 102(3) . . ?
O10 C92 H92A 111.3 . . ?
C93 C92 H92A 111.3 . . ?
O10 C92 H92B 111.3 . . ?
C93 C92 H92B 111.3 . . ?
H92A C92 H92B 109.2 . . ?
C92 C93 C89 109(2) . . ?
C92 C93 H93A 109.8 . . ?
C89 C93 H93A 109.8 . . ?
C92 C93 H93B 109.8 . . ?
C89 C93 H93B 109.8 . . ?
H93A C93 H93B 108.3 . . ?
C96 C95 C99 106(2) . . ?
C96 C95 H95A 110.4 . . ?
C99 C95 H95A 110.4 . . ?
C96 C95 H95B 110.4 . . ?
C99 C95 H95B 110.4 . . ?
H95A C95 H95B 108.6 . . ?
O11 C96 C95 102(3) . . ?
O11 C96 H96A 111.3 . . ?
C95 C96 H96A 111.3 . . ?
O11 C96 H96B 111.3 . . ?
C95 C96 H96B 111.3 . . ?
H96A C96 H96B 109.2 . . ?
C96 O11 C98 114(3) . . ?
O11 C98 C99 104(3) . . ?
O11 C98 H98A 111.1 . . ?
C99 C98 H98A 111.1 . . ?
O11 C98 H98B 111.1 . . ?
C99 C98 H98B 111.1 . . ?
H98A C98 H98B 109.0 . . ?
C98 C99 C95 105(2) . . ?
C98 C99 H99A 110.7 . . ?
C95 C99 H99A 110.7 . . ?
C98 C99 H99B 110.7 . . ?
C95 C99 H99B 110.7 . . ?
H99A C99 H99B 108.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O2 2.244(8) . ?
Zr1 O1 2.295(9) . ?
Zr1 C28 2.383(12) . ?
Zr1 C1 2.438(13) . ?
Zr1 Cl2 2.446(4) . ?
Zr1 Cl3 2.453(4) . ?
Zr1 Cl1 2.491(3) . ?
P1 N2 1.621(12) . ?
P1 N1 1.661(11) . ?
P1 C1 1.689(15) . ?
P1 C10 1.778(14) . ?
P2 N4 1.629(12) . ?
P2 N3 1.660(11) . ?
P2 C28 1.726(13) . ?
P2 C37 1.791(13) . ?
S1 O1 1.500(9) . ?
S1 C1 1.619(14) . ?
S1 C22 1.755(15) . ?
S1 C16 1.789(14) . ?
C22 C27 1.39(2) . ?
C22 C23 1.43(2) . ?
C23 C24 1.35(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.42(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.43(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
O2 S2 1.510(9) . ?
N1 C4 1.472(18) . ?
N1 C2 1.490(19) . ?
N2 C3 1.472(18) . ?
N2 C7 1.486(19) . ?
N3 C31 1.477(17) . ?
N3 C29 1.480(17) . ?
N4 C34 1.452(17) . ?
N4 C30 1.491(18) . ?
C2 C3 1.43(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.50(2) . ?
C4 C6 1.51(2) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.53(2) . ?
C7 C8 1.54(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.372(19) . ?
C10 C11 1.393(19) . ?
C11 C12 1.372(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.39(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.41(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.364(19) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.36(2) . ?
C16 C17 1.41(2) . ?
C17 C18 1.40(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.36(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.37(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.38(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C28 S2 1.602(12) . ?
C29 C30 1.55(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.51(2) . ?
C31 C33 1.53(2) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.51(2) . ?
C34 C35 1.53(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.383(18) . ?
C37 C38 1.413(19) . ?
C38 C39 1.36(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.33(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.34(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.39(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.371(19) . ?
C43 C48 1.374(19) . ?
C43 S2 1.781(12) . ?
C44 C45 1.42(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.40(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.38(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(19) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
S2 C49' 1.77(2) . ?
S2 C49 1.791(18) . ?
C49 C50 1.35(3) . ?
C49 C54 1.41(3) . ?
C50 C51 1.43(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.34(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.38(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.35(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C49' C50' 1.3900 . ?
C49' C54' 1.3900 . ?
C50' C51' 1.3900 . ?
C50' H50' 0.9500 . ?
C51' C52' 1.3900 . ?
C51' H51' 0.9500 . ?
C52' C53' 1.3900 . ?
C52' H52' 0.9500 . ?
C53' C54' 1.3900 . ?
C53' H53' 0.9500 . ?
C54' H54' 0.9500 . ?
Zr2 O3 2.27(2) . ?
Zr2 Cl6 2.410(10) . ?
Zr2 Cl4 2.424(13) . ?
Zr2 Cl5 2.424(12) . ?
Zr2 Cl8 2.432(12) . ?
Zr2 Cl7 2.439(11) . ?
O3 C58 1.58(3) . ?
O3 C55 1.60(3) . ?
C55 C56 1.28(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.506(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.28(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
Zr3 O4 2.31(4) . ?
Zr3 Cl11 2.370(12) . ?
Zr3 Cl14 2.397(12) . ?
Zr3 Cl13 2.407(10) . ?
Zr3 Cl12 2.414(13) . ?
Zr3 Cl10 2.434(11) . ?
O4 C59 1.463(13) . ?
O4 C62 1.468(13) . ?
C59 C60 1.517(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.511(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.56(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O5 C70 1.40(3) . ?
O5 C73 1.45(3) . ?
C70 C71 1.48(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.496(14) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.510(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
O12 C74 1.462(14) . ?
O12 C77 1.48(3) . ?
C74 C75 1.496(15) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.56(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.48(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C83 C82 1.502(15) . ?
C83 C84 1.57(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 O6 1.43(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O6 C81 1.43(4) . ?
C81 C82 1.57(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C89 C93 1.48(5) . ?
C89 C90 1.495(13) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 O10 1.37(2) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
O10 C92 1.39(2) . ?
C92 C93 1.46(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C95 C96 1.46(3) . ?
C95 C99 1.48(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 O11 1.429(13) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O11 C98 1.429(13) . ?
C98 C99 1.483(13) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
