#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:24:11 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/93/7119342.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_7119342
loop_
_publ_author_name
'Seitz, A. E.'
'Heinl, V.'
'Timoshkin, A. Y.'
'Scheer, M.'
_publ_section_title
;
 Transformation of nortricyclane type cage compounds P4S3, P4Se3 and As4S3
 by [Cp''2Zr(CO)2].
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1172
_journal_page_last               1175
_journal_paper_doi               10.1039/c6cc09427a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C52 H84 P2 S4 Zr2'
_chemical_formula_sum            'C52 H84 P2 S4 Zr2'
_chemical_formula_weight         1081.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-11-21 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.8930(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.7202(5)
_cell_length_b                   13.6790(2)
_cell_length_c                   16.2972(3)
_cell_measurement_reflns_used    9074
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      74.3020
_cell_measurement_theta_min      3.5510
_cell_volume                     5481.74(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -104.00   -9.00   0.5000    0.5000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256  136.0000    6.0000 190

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   26.00   0.5000    0.5000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256   38.0000 -150.0000 152

#__ type_ start__ end____ width___ exp.time_
  3 omega   33.00  135.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000  120.0000 204

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   91.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  150.0000 118

#__ type_ start__ end____ width___ exp.time_
  5 omega   81.00  177.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000 -180.0000 192

#__ type_ start__ end____ width___ exp.time_
  6 omega   82.00  173.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000   90.0000 182

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00  121.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000   90.0000 176

#__ type_ start__ end____ width___ exp.time_
  8 omega   20.00  114.00   0.5000    0.5000
omega____ theta____ kappa____ phi______ frames
    -       44.3256   57.0000   60.0000 188

#__ type_ start__ end____ width___ exp.time_
  9 omega   14.00  116.00   0.5000    0.5000
omega____ theta____ kappa____ phi______ frames
    -       44.3256   77.0000  -90.0000 204

#__ type_ start__ end____ width___ exp.time_
 10 omega   68.00  125.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   15.0000  -30.0000 114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0565958000
_diffrn_orient_matrix_UB_12      -0.0209094000
_diffrn_orient_matrix_UB_13      -0.0276399000
_diffrn_orient_matrix_UB_21      -0.0268361000
_diffrn_orient_matrix_UB_22      -0.0434268000
_diffrn_orient_matrix_UB_23      -0.0814288000
_diffrn_orient_matrix_UB_31      0.0002428000
_diffrn_orient_matrix_UB_32      0.1017996000
_diffrn_orient_matrix_UB_33      -0.0404307000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14672
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         3.595
_diffrn_source                   'Microfocus X-ray source'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.325
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       plate
_exptl_crystal_F_000             2280
_exptl_crystal_recrystallization_method 'crystalized out of n-hexane'
_exptl_crystal_size_max          0.2127
_exptl_crystal_size_mid          0.1206
_exptl_crystal_size_min          0.0323
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0526P)²+2.1550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4320
_reflns_number_total             4884
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc09427a2.cif
_cod_data_source_block           sean157_mc_abs
_cod_depositor_comments
'Adding full bibliography for 7119342--7119344.cif.'
_cod_original_cell_volume        5481.75(17)
_cod_database_code               7119342
_chemical_oxdiff_formula         C26H42ZrPS2
_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.
;
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C1(H1), C10(H10), C3(H3), C4(H4), C11(H11)
2.b Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C71(H71A,H71B,H71C), C62(H62A,H62B,
 H62C), C133(H13A,H13B,H13C), C63(H63A,H63B,H63C), C61(H61A,H61B,H61C),
 C142(H14A,H14B,H14C), C143(H14D,H14E,H14F), C132(H13D,H13E,H13F), C131(H13G,
 H13H,H13I), C141(H14G,H14H,H14I)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_original_sample_id SeAn157
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Zr1 Zr 0.63623(2) 0.26139(2) 0.61533(2) 0.01556(10) Uani 1 1 d .
S2 S 0.73673(3) 0.27196(5) 0.65505(4) 0.01985(15) Uani 1 1 d .
S1 S 0.66125(3) 0.15431(5) 0.50109(4) 0.02045(15) Uani 1 1 d .
P1 P 0.74200(3) 0.19096(5) 0.54569(4) 0.02173(16) Uani 1 1 d .
C8 C 0.64316(11) 0.1343(2) 0.73443(16) 0.0198(5) Uani 1 1 d .
H8 H 0.6782 0.1098 0.7532 0.024 Uiso 1 1 calc R
C7 C 0.68058(11) 0.5286(2) 0.62492(17) 0.0220(6) Uani 1 1 d .
C2 C 0.58407(10) 0.36119(19) 0.49702(16) 0.0187(5) Uani 1 1 d .
C1 C 0.63508(11) 0.40735(18) 0.51249(16) 0.0175(5) Uani 1 1 d .
H1 H 0.6622 0.4092 0.4753 0.021 Uiso 1 1 calc R
C6 C 0.55660(11) 0.3263(2) 0.41361(17) 0.0230(6) Uani 1 1 d .
C5 C 0.63974(11) 0.45087(19) 0.59239(16) 0.0196(5) Uani 1 1 d .
C12 C 0.60734(11) 0.0916(2) 0.67239(17) 0.0205(5) Uani 1 1 d .
C9 C 0.61926(12) 0.2201(2) 0.76519(17) 0.0218(6) Uani 1 1 d .
C10 C 0.56844(12) 0.2316(2) 0.71713(18) 0.0242(6) Uani 1 1 d .
H10 H 0.5431 0.2826 0.7231 0.029 Uiso 1 1 calc R
C3 C 0.55796(11) 0.3701(2) 0.56935(17) 0.0211(5) Uani 1 1 d .
H3 H 0.5232 0.3442 0.5774 0.025 Uiso 1 1 calc R
C13 C 0.63746(14) 0.2686(2) 0.84734(18) 0.0280(7) Uani 1 1 d .
C4 C 0.59214(11) 0.42435(19) 0.62843(17) 0.0198(5) Uani 1 1 d .
H4 H 0.5843 0.4401 0.6828 0.024 Uiso 1 1 calc R
C72 C 0.73046(12) 0.5294(2) 0.57615(19) 0.0305(7) Uani 1 1 d .
H72A H 0.7493 0.4665 0.5830 0.046 Uiso 1 1 calc GR
H72B H 0.7552 0.5820 0.5967 0.046 Uiso 1 1 calc GR
H72C H 0.7188 0.5402 0.5176 0.046 Uiso 1 1 calc GR
C73 C 0.65059(13) 0.6273(2) 0.61263(19) 0.0305(7) Uani 1 1 d .
H73A H 0.6375 0.6356 0.5542 0.046 Uiso 1 1 calc GR
H73B H 0.6756 0.6807 0.6302 0.046 Uiso 1 1 calc GR
H73C H 0.6196 0.6283 0.6456 0.046 Uiso 1 1 calc GR
C71 C 0.69913(12) 0.5179(2) 0.71698(17) 0.0269(6) Uani 1 1 d .
H71A H 0.6672 0.5130 0.7478 0.040 Uiso 1 1 calc GR
H71B H 0.7207 0.5751 0.7361 0.040 Uiso 1 1 calc GR
H71C H 0.7213 0.4588 0.7260 0.040 Uiso 1 1 calc GR
C62 C 0.52701(13) 0.2288(2) 0.4205(2) 0.0308(7) Uani 1 1 d .
H62A H 0.5535 0.1775 0.4371 0.046 Uiso 1 1 calc GR
H62B H 0.5075 0.2121 0.3669 0.046 Uiso 1 1 calc GR
H62C H 0.5011 0.2345 0.4618 0.046 Uiso 1 1 calc GR
C14 C 0.61001(12) -0.0140(2) 0.64320(18) 0.0256(6) Uani 1 1 d .
C133 C 0.69850(14) 0.2904(2) 0.85775(18) 0.0309(7) Uani 1 1 d .
H13A H 0.7186 0.2322 0.8434 0.046 Uiso 1 1 calc GR
H13B H 0.7097 0.3086 0.9152 0.046 Uiso 1 1 calc GR
H13C H 0.7063 0.3446 0.8214 0.046 Uiso 1 1 calc GR
C11 C 0.56173(11) 0.1551(2) 0.65905(18) 0.0246(6) Uani 1 1 d .
H11 H 0.5319 0.1472 0.6180 0.030 Uiso 1 1 calc R
C63 C 0.59674(12) 0.3189(2) 0.34883(17) 0.0284(6) Uani 1 1 d .
H63A H 0.6116 0.3838 0.3391 0.043 Uiso 1 1 calc GR
H63B H 0.5780 0.2936 0.2973 0.043 Uiso 1 1 calc GR
H63C H 0.6264 0.2745 0.3685 0.043 Uiso 1 1 calc GR
C61 C 0.51398(12) 0.4053(2) 0.3859(2) 0.0316(7) Uani 1 1 d .
H61A H 0.4862 0.4074 0.4247 0.047 Uiso 1 1 calc GR
H61B H 0.4968 0.3895 0.3306 0.047 Uiso 1 1 calc GR
H61C H 0.5319 0.4691 0.3847 0.047 Uiso 1 1 calc GR
C142 C 0.66823(13) -0.0486(2) 0.6354(2) 0.0324(7) Uani 1 1 d .
H14A H 0.6837 -0.0104 0.5926 0.049 Uiso 1 1 calc GR
H14B H 0.6678 -0.1179 0.6203 0.049 Uiso 1 1 calc GR
H14C H 0.6904 -0.0395 0.6882 0.049 Uiso 1 1 calc GR
C143 C 0.57398(13) -0.0310(2) 0.56214(19) 0.0307(7) Uani 1 1 d .
H14D H 0.5364 -0.0132 0.5694 0.046 Uiso 1 1 calc GR
H14E H 0.5755 -0.1001 0.5467 0.046 Uiso 1 1 calc GR
H14F H 0.5870 0.0094 0.5186 0.046 Uiso 1 1 calc GR
C132 C 0.62411(16) 0.1945(2) 0.91322(19) 0.0377(8) Uani 1 1 d .
H13D H 0.5856 0.1763 0.9039 0.057 Uiso 1 1 calc GR
H13E H 0.6315 0.2240 0.9681 0.057 Uiso 1 1 calc GR
H13F H 0.6467 0.1361 0.9098 0.057 Uiso 1 1 calc GR
C131 C 0.60533(15) 0.3630(2) 0.85852(19) 0.0364(7) Uani 1 1 d .
H13G H 0.6120 0.4096 0.8150 0.055 Uiso 1 1 calc GR
H13H H 0.6171 0.3917 0.9125 0.055 Uiso 1 1 calc GR
H13I H 0.5664 0.3480 0.8552 0.055 Uiso 1 1 calc GR
C141 C 0.58692(15) -0.0752(2) 0.7111(2) 0.0379(8) Uani 1 1 d .
H14G H 0.6098 -0.0664 0.7633 0.057 Uiso 1 1 calc GR
H14H H 0.5865 -0.1444 0.6955 0.057 Uiso 1 1 calc GR
H14I H 0.5498 -0.0536 0.7176 0.057 Uiso 1 1 calc GR
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'
P P 0.2955 0.4335 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -7 6 0.0761 -0.9748 -6.9989 6.0151 -0.0751 -0.1597 -0.9559
-16 2 3 0.0267 -15.9809 1.9989 2.9940 -1.0290 0.0983 0.0786
3 -7 -6 0.0592 2.9890 -7.0177 -5.9821 0.4812 0.7117 -0.4718
-3 7 6 0.0594 -2.9890 7.0177 5.9821 -0.4812 -0.7117 0.4718
15 1 0 0.0347 14.9866 1.0097 -0.0017 0.8271 -0.4459 0.1065
11 5 4 0.0473 10.9963 5.0195 3.9878 0.4072 -0.8378 0.3524
-11 -5 -4 0.0441 -10.9963 -5.0195 -3.9878 -0.4072 0.8378 -0.3524
-6 8 -3 0.0834 -6.0124 8.0015 -3.0184 -0.4242 0.0597 0.9351
16 -2 -3 0.0291 15.9809 -1.9989 -2.9940 1.0290 -0.0983 -0.0786
6 -8 3 0.0691 6.0124 -8.0015 3.0184 0.4242 -0.0597 -0.9351
16 2 -3 0.0138 15.9764 2.0062 -3.0034 0.9453 -0.2713 0.3295
-16 -2 3 0.0185 -15.9764 -2.0062 3.0034 -0.9453 0.2713 -0.3295
3 7 7 0.0601 3.0089 7.0229 6.9821 -0.1695 -0.9543 0.4334
-3 -7 -7 0.0587 -3.0089 -7.0229 -6.9821 0.1695 0.9543 -0.4334
1 7 -6 0.0943 0.9748 6.9989 -6.0151 0.0751 0.1597 0.9559
-15 -1 0 0.0316 -14.9866 -1.0097 0.0017 -0.8271 0.4459 -0.1065
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
S2 Zr1 C8 81.84(6) . .
S2 Zr1 C2 124.42(6) . .
S2 Zr1 C1 93.84(6) . .
S2 Zr1 C5 86.18(6) . .
S2 Zr1 C12 104.94(6) . .
S2 Zr1 C9 91.22(7) . .
S2 Zr1 C10 123.38(7) . .
S2 Zr1 C11 134.25(7) . .
S1 Zr1 S2 84.93(2) . .
S1 Zr1 C8 99.33(6) . .
S1 Zr1 C2 84.08(6) . .
S1 Zr1 C1 87.54(6) . .
S1 Zr1 C5 117.35(6) . .
S1 Zr1 C12 80.94(6) . .
S1 Zr1 C9 130.82(7) . .
S1 Zr1 C10 129.15(7) . .
S1 Zr1 C4 136.93(7) . .
S1 Zr1 C11 96.72(7) . .
C8 Zr1 C1 171.48(8) . .
C8 Zr1 C5 140.13(8) . .
C8 Zr1 C12 31.10(8) . .
C2 Zr1 C8 153.73(8) . .
C2 Zr1 C1 31.45(8) . .
C2 Zr1 C5 52.77(8) . .
C2 Zr1 C12 126.55(8) . .
C1 Zr1 C5 31.66(8) . .
C1 Zr1 C12 156.87(8) . .
C5 Zr1 C12 159.80(9) . .
C9 Zr1 C8 31.99(9) . .
C9 Zr1 C2 134.52(9) . .
C9 Zr1 C1 141.63(9) . .
C9 Zr1 C5 111.23(9) . .
C9 Zr1 C12 52.81(9) . .
C10 Zr1 C8 52.76(9) . .
C10 Zr1 C2 105.19(9) . .
C10 Zr1 C1 125.85(9) . .
C10 Zr1 C5 106.79(9) . .
C10 Zr1 C12 53.01(9) . .
C10 Zr1 C9 32.33(9) . .
C3 Zr1 S2 139.56(7) . .
C3 Zr1 S1 111.71(6) . .
C3 Zr1 C8 127.81(9) . .
C3 Zr1 C2 32.00(9) . .
C3 Zr1 C1 52.61(9) . .
C3 Zr1 C5 53.38(8) . .
C3 Zr1 C12 113.74(9) . .
C3 Zr1 C9 102.61(9) . .
C3 Zr1 C10 75.24(9) . .
C3 Zr1 C4 33.10(9) . .
C3 Zr1 C11 82.03(9) . .
C4 Zr1 S2 110.84(6) . .
C4 Zr1 C8 121.91(9) . .
C4 Zr1 C2 53.60(8) . .
C4 Zr1 C1 52.81(9) . .
C4 Zr1 C5 31.97(9) . .
C4 Zr1 C12 128.39(9) . .
C4 Zr1 C9 89.99(9) . .
C4 Zr1 C10 76.21(9) . .
C4 Zr1 C11 98.83(9) . .
C11 Zr1 C8 52.66(9) . .
C11 Zr1 C2 101.12(9) . .
C11 Zr1 C1 131.89(9) . .
C11 Zr1 C5 130.56(9) . .
C11 Zr1 C12 32.04(9) . .
C11 Zr1 C9 53.76(9) . .
C11 Zr1 C10 32.65(10) . .
P1 S2 Zr1 84.10(3) . .
P1 S1 Zr1 84.37(3) . .
S2 P1 Zr1 53.33(2) . .
S2 P1 P1 102.19(5) . 7_656
S1 P1 Zr1 53.05(2) . .
S1 P1 S2 106.06(4) . .
S1 P1 P1 99.56(5) . 7_656
P1 P1 Zr1 103.30(4) 7_656 .
Zr1 C8 H8 117.7 . .
C12 C8 Zr1 75.60(15) . .
C12 C8 H8 125.0 . .
C12 C8 C9 110.0(2) . .
C9 C8 Zr1 73.41(15) . .
C9 C8 H8 125.0 . .
C5 C7 C72 111.3(2) . .
C5 C7 C73 105.8(2) . .
C5 C7 C71 113.3(2) . .
C72 C7 C73 109.2(2) . .
C71 C7 C72 109.4(2) . .
C71 C7 C73 107.6(2) . .
C1 C2 Zr1 74.67(14) . .
C1 C2 C6 127.2(2) . .
C6 C2 Zr1 129.53(17) . .
C3 C2 Zr1 70.05(14) . .
C3 C2 C1 106.9(2) . .
C3 C2 C6 124.8(2) . .
Zr1 C1 H1 118.0 . .
C2 C1 Zr1 73.87(14) . .
C2 C1 H1 125.1 . .
C2 C1 C5 109.7(2) . .
C5 C1 Zr1 74.81(15) . .
C5 C1 H1 125.1 . .
C2 C6 C61 105.6(2) . .
C62 C6 C2 112.2(2) . .
C62 C6 C61 108.3(2) . .
C63 C6 C2 112.0(2) . .
C63 C6 C62 110.0(3) . .
C63 C6 C61 108.5(2) . .
C7 C5 Zr1 132.15(17) . .
C1 C5 Zr1 73.54(15) . .
C1 C5 C7 126.7(2) . .
C4 C5 Zr1 69.28(15) . .
C4 C5 C7 125.7(2) . .
C4 C5 C1 106.2(2) . .
C8 C12 Zr1 73.30(15) . .
C8 C12 C14 125.1(2) . .
C8 C12 C11 106.8(2) . .
C14 C12 Zr1 134.83(19) . .
C11 C12 Zr1 69.31(15) . .
C11 C12 C14 126.1(2) . .
C8 C9 Zr1 74.60(15) . .
C8 C9 C13 124.9(3) . .
C10 C9 Zr1 71.00(15) . .
C10 C9 C8 105.8(2) . .
C10 C9 C13 127.0(3) . .
C13 C9 Zr1 132.45(19) . .
Zr1 C10 H10 116.2 . .
C9 C10 Zr1 76.67(16) . .
C9 C10 H10 125.5 . .
C11 C10 Zr1 73.57(16) . .
C11 C10 C9 108.9(3) . .
C11 C10 H10 125.5 . .
Zr1 C3 H3 114.8 . .
C2 C3 Zr1 77.95(15) . .
C2 C3 H3 125.6 . .
C2 C3 C4 108.7(2) . .
C4 C3 Zr1 73.68(14) . .
C4 C3 H3 125.6 . .
C9 C13 C133 112.5(3) . .
C9 C13 C132 105.2(2) . .
C9 C13 C131 111.2(3) . .
C133 C13 C132 109.3(3) . .
C133 C13 C131 109.8(3) . .
C132 C13 C131 108.7(3) . .
Zr1 C4 H4 114.4 . .
C5 C4 Zr1 78.74(15) . .
C5 C4 C3 108.3(2) . .
C5 C4 H4 125.8 . .
C3 C4 Zr1 73.22(15) . .
C3 C4 H4 125.8 . .
C7 C72 H72A 109.5 . .
C7 C72 H72B 109.5 . .
C7 C72 H72C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C7 C73 H73A 109.5 . .
C7 C73 H73B 109.5 . .
C7 C73 H73C 109.5 . .
H73A C73 H73B 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C7 C71 H71A 109.5 . .
C7 C71 H71B 109.5 . .
C7 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C6 C62 H62A 109.5 . .
C6 C62 H62B 109.5 . .
C6 C62 H62C 109.5 . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C12 C14 C142 112.9(2) . .
C12 C14 C143 111.9(2) . .
C12 C14 C141 105.0(2) . .
C142 C14 C143 110.4(3) . .
C142 C14 C141 108.2(3) . .
C143 C14 C141 108.1(2) . .
C13 C133 H13A 109.5 . .
C13 C133 H13B 109.5 . .
C13 C133 H13C 109.5 . .
H13A C133 H13B 109.5 . .
H13A C133 H13C 109.5 . .
H13B C133 H13C 109.5 . .
Zr1 C11 H11 114.0 . .
C12 C11 Zr1 78.66(16) . .
C12 C11 H11 125.9 . .
C10 C11 Zr1 73.78(16) . .
C10 C11 C12 108.3(2) . .
C10 C11 H11 125.9 . .
C6 C63 H63A 109.5 . .
C6 C63 H63B 109.5 . .
C6 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C6 C61 H61A 109.5 . .
C6 C61 H61B 109.5 . .
C6 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C14 C142 H14A 109.5 . .
C14 C142 H14B 109.5 . .
C14 C142 H14C 109.5 . .
H14A C142 H14B 109.5 . .
H14A C142 H14C 109.5 . .
H14B C142 H14C 109.5 . .
C14 C143 H14D 109.5 . .
C14 C143 H14E 109.5 . .
C14 C143 H14F 109.5 . .
H14D C143 H14E 109.5 . .
H14D C143 H14F 109.5 . .
H14E C143 H14F 109.5 . .
C13 C132 H13D 109.5 . .
C13 C132 H13E 109.5 . .
C13 C132 H13F 109.5 . .
H13D C132 H13E 109.5 . .
H13D C132 H13F 109.5 . .
H13E C132 H13F 109.5 . .
C13 C131 H13G 109.5 . .
C13 C131 H13H 109.5 . .
C13 C131 H13I 109.5 . .
H13G C131 H13H 109.5 . .
H13G C131 H13I 109.5 . .
H13H C131 H13I 109.5 . .
C14 C141 H14G 109.5 . .
C14 C141 H14H 109.5 . .
C14 C141 H14I 109.5 . .
H14G C141 H14H 109.5 . .
H14G C141 H14I 109.5 . .
H14H C141 H14I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 S2 2.5063(7) .
Zr1 S1 2.4961(7) .
Zr1 C8 2.598(3) .
Zr1 C2 2.595(2) .
Zr1 C1 2.605(2) .
Zr1 C5 2.621(3) .
Zr1 C12 2.627(3) .
Zr1 C9 2.583(3) .
Zr1 C10 2.510(3) .
Zr1 C3 2.494(3) .
Zr1 C4 2.500(3) .
Zr1 C11 2.507(3) .
S2 P1 2.1139(10) .
S1 P1 2.1133(9) .
P1 P1 2.2593(14) 7_656
C8 H8 0.9500 .
C8 C12 1.401(4) .
C8 C9 1.428(4) .
C7 C5 1.524(4) .
C7 C72 1.534(4) .
C7 C73 1.543(4) .
C7 C71 1.530(4) .
C2 C1 1.409(4) .
C2 C6 1.532(4) .
C2 C3 1.406(4) .
C1 H1 0.9500 .
C1 C5 1.426(4) .
C6 C62 1.530(4) .
C6 C63 1.524(4) .
C6 C61 1.544(4) .
C5 C4 1.415(4) .
C12 C14 1.525(4) .
C12 C11 1.422(4) .
C9 C10 1.420(4) .
C9 C13 1.520(4) .
C10 H10 0.9500 .
C10 C11 1.410(4) .
C3 H3 0.9500 .
C3 C4 1.423(4) .
C13 C133 1.530(5) .
C13 C132 1.536(4) .
C13 C131 1.537(4) .
C4 H4 0.9500 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C14 C142 1.533(4) .
C14 C143 1.533(4) .
C14 C141 1.543(4) .
C133 H13A 0.9800 .
C133 H13B 0.9800 .
C133 H13C 0.9800 .
C11 H11 0.9500 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C142 H14A 0.9800 .
C142 H14B 0.9800 .
C142 H14C 0.9800 .
C143 H14D 0.9800 .
C143 H14E 0.9800 .
C143 H14F 0.9800 .
C132 H13D 0.9800 .
C132 H13E 0.9800 .
C132 H13F 0.9800 .
C131 H13G 0.9800 .
C131 H13H 0.9800 .
C131 H13I 0.9800 .
C141 H14G 0.9800 .
C141 H14H 0.9800 .
C141 H14I 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Zr1 C8 C12 C14 133.5(3)
Zr1 C8 C12 C11 -61.58(18)
Zr1 C8 C9 C10 64.60(18)
Zr1 C8 C9 C13 -131.4(3)
Zr1 C2 C1 C5 -66.83(18)
Zr1 C2 C6 C62 39.8(3)
Zr1 C2 C6 C63 -84.6(3)
Zr1 C2 C6 C61 157.6(2)
Zr1 C2 C3 C4 67.94(18)
Zr1 C1 C5 C7 130.7(3)
Zr1 C1 C5 C4 -61.96(17)
Zr1 C5 C4 C3 -67.92(18)
Zr1 C12 C14 C142 60.3(3)
Zr1 C12 C14 C143 -65.0(3)
Zr1 C12 C14 C141 178.0(2)
Zr1 C12 C11 C10 -68.51(19)
Zr1 C9 C10 C11 67.1(2)
Zr1 C9 C13 C133 -48.7(4)
Zr1 C9 C13 C132 -167.7(2)
Zr1 C9 C13 C131 74.9(4)
Zr1 C10 C11 C12 71.83(19)
Zr1 C3 C4 C5 71.67(18)
C8 C12 C14 C142 -41.4(4)
C8 C12 C14 C143 -166.7(3)
C8 C12 C14 C141 76.3(3)
C8 C12 C11 Zr1 64.23(19)
C8 C12 C11 C10 -4.3(3)
C8 C9 C10 Zr1 -67.08(18)
C8 C9 C10 C11 0.1(3)
C8 C9 C13 C133 52.8(4)
C8 C9 C13 C132 -66.1(4)
C8 C9 C13 C131 176.4(3)
C7 C5 C4 Zr1 -127.7(2)
C7 C5 C4 C3 164.4(2)
C2 C1 C5 Zr1 66.23(18)
C2 C1 C5 C7 -163.0(2)
C2 C1 C5 C4 4.3(3)
C2 C3 C4 Zr1 -70.81(19)
C2 C3 C4 C5 0.9(3)
C1 C2 C6 C62 141.1(3)
C1 C2 C6 C63 16.8(4)
C1 C2 C6 C61 -101.1(3)
C1 C2 C3 Zr1 -66.17(18)
C1 C2 C3 C4 1.8(3)
C1 C5 C4 Zr1 64.81(18)
C1 C5 C4 C3 -3.1(3)
C6 C2 C1 Zr1 -128.4(3)
C6 C2 C1 C5 164.8(2)
C6 C2 C3 Zr1 124.9(2)
C6 C2 C3 C4 -167.1(2)
C12 C8 C9 Zr1 -67.39(19)
C12 C8 C9 C10 -2.8(3)
C12 C8 C9 C13 161.2(3)
C9 C8 C12 Zr1 65.98(19)
C9 C8 C12 C14 -160.5(3)
C9 C8 C12 C11 4.4(3)
C9 C10 C11 Zr1 -69.2(2)
C9 C10 C11 C12 2.6(3)
C10 C9 C13 C133 -146.6(3)
C10 C9 C13 C132 94.4(3)
C10 C9 C13 C131 -23.0(4)
C3 C2 C1 Zr1 63.07(18)
C3 C2 C1 C5 -3.8(3)
C3 C2 C6 C62 -52.2(4)
C3 C2 C6 C63 -176.6(3)
C3 C2 C6 C61 65.6(3)
C13 C9 C10 Zr1 129.4(3)
C13 C9 C10 C11 -163.5(3)
C72 C7 C5 Zr1 79.7(3)
C72 C7 C5 C1 -21.7(4)
C72 C7 C5 C4 173.3(3)
C73 C7 C5 Zr1 -161.8(2)
C73 C7 C5 C1 96.8(3)
C73 C7 C5 C4 -68.2(3)
C71 C7 C5 Zr1 -44.1(3)
C71 C7 C5 C1 -145.5(3)
C71 C7 C5 C4 49.5(4)
C14 C12 C11 Zr1 -131.1(3)
C14 C12 C11 C10 160.4(3)
C11 C12 C14 C142 156.6(3)
C11 C12 C14 C143 31.3(4)
C11 C12 C14 C141 -85.7(3)
