#------------------------------------------------------------------------------
#$Date: 2018-10-12 16:30:09 +0300 (Fri, 12 Oct 2018) $
#$Revision: 211412 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/93/7119343.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_7119343
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 Se4 Zr2'
_chemical_formula_sum            'C52 H84 P2 Se4 Zr2'
_chemical_formula_weight         1269.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-02
_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                 102.8354(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2831(3)
_cell_length_b                   9.91947(18)
_cell_length_c                   18.6250(3)
_cell_measurement_reflns_used    4734
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      74.2460
_cell_measurement_theta_min      3.3540
_cell_volume                     2753.00(9)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -66.00   22.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.0756   57.0000 -150.0000 176

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   27.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.0756   38.0000  120.0000 154

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00   86.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  150.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   81.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00  120.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000  120.0000 172

#__ type_ start__ end____ width___ exp.time_
  6 omega   86.00  173.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000 -180.0000 174

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00  127.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000 -120.0000 172

#__ type_ start__ end____ width___ exp.time_
  8 omega   14.00  101.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   77.0000  120.0000 174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0362753000
_diffrn_orient_matrix_UB_12      -0.1231329000
_diffrn_orient_matrix_UB_13      -0.0346516000
_diffrn_orient_matrix_UB_21      0.0436835000
_diffrn_orient_matrix_UB_22      0.0946879000
_diffrn_orient_matrix_UB_23      -0.0476232000
_diffrn_orient_matrix_UB_31      0.0863063000
_diffrn_orient_matrix_UB_32      0.0040374000
_diffrn_orient_matrix_UB_33      0.0610369000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10319
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.059
_diffrn_reflns_theta_max         67.059
_diffrn_reflns_theta_min         3.393
_diffrn_source                   'Microfocus X-ray source'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.908
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.681
_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            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       plate
_exptl_crystal_F_000             1284
_exptl_crystal_preparation       -
_exptl_crystal_recrystallization_method -
_exptl_crystal_size_max          0.0857
_exptl_crystal_size_mid          0.0662
_exptl_crystal_size_min          0.0517
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0518
_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)+(0.0684P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4053
_reflns_number_total             4872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc09427a2.cif
_cod_data_source_block           sean804_abs
_cod_depositor_comments
'Adding full bibliography for 7119342--7119344.cif.'
_cod_database_code               7119343
_chemical_oxdiff_formula         C26H42ZrPSe2
_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 98.91
_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), C3(H3), C10(H10), C11(H11), C4(H4)
2.b Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C143(H14A,H14B,H14C), C61(H61A,H61B,H61C), C142(H14D,
 H14E,H14F), C133(H13A,H13B,H13C), C132(H13D,H13E,H13F), C131(H13G,H13H,H13I),
 C73(H73A,H73B,H73C), C71(H71A,H71B,H71C), C62(H62A,H62B,H62C), C141(H14G,H14H,
 H14I), C63(H63A,H63B,H63C)
;
_shelx_shelxl_version_number     2014/7
_olex2_exptl_crystal_mounting_method -
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Zr1 Zr 0.55349(2) 0.61709(4) 0.33016(2) 0.01558(14) Uani 1 1 d .
Se2 Se 0.44101(3) 0.70887(6) 0.40710(3) 0.02074(16) Uani 1 1 d .
Se1 Se 0.51531(3) 0.37496(6) 0.37210(3) 0.01994(16) Uani 1 1 d .
P1 P 0.44686(8) 0.49405(14) 0.44692(7) 0.0206(3) Uani 1 1 d .
C7 C 0.7721(3) 0.4287(6) 0.4175(3) 0.0235(11) Uani 1 1 d .
C9 C 0.4358(3) 0.7257(6) 0.2230(3) 0.0230(11) Uani 1 1 d .
C8 C 0.4185(3) 0.5852(6) 0.2170(3) 0.0213(11) Uani 1 1 d .
H8 H 0.3656 0.5426 0.2245 0.026 Uiso 1 1 calc R
C2 C 0.7199(3) 0.5588(6) 0.3959(3) 0.0208(11) Uani 1 1 d .
C1 C 0.6864(3) 0.6439(5) 0.4446(3) 0.0188(10) Uani 1 1 d .
H1 H 0.6763 0.6176 0.4911 0.023 Uiso 1 1 calc R
C5 C 0.6702(3) 0.7745(6) 0.4134(3) 0.0226(11) Uani 1 1 d .
C72 C 0.7499(4) 0.3624(6) 0.4851(3) 0.0261(12) Uani 1 1 d .
H72A H 0.7578 0.4281 0.5253 0.039 Uiso 1 1 calc GR
H72B H 0.7901 0.2856 0.5002 0.039 Uiso 1 1 calc GR
H72C H 0.6876 0.3310 0.4731 0.039 Uiso 1 1 calc GR
C3 C 0.7172(3) 0.6349(6) 0.3316(3) 0.0270(13) Uani 1 1 d .
H3 H 0.7330 0.6031 0.2880 0.032 Uiso 1 1 calc R
C10 C 0.5235(4) 0.7443(6) 0.2125(3) 0.0250(12) Uani 1 1 d .
H10 H 0.5544 0.8279 0.2152 0.030 Uiso 1 1 calc R
C12 C 0.4920(3) 0.5180(6) 0.1983(3) 0.0205(11) Uani 1 1 d .
C13 C 0.3643(4) 0.8347(6) 0.2181(3) 0.0286(12) Uani 1 1 d .
C14 C 0.4918(4) 0.3772(6) 0.1654(3) 0.0278(13) Uani 1 1 d .
C11 C 0.5579(3) 0.6170(6) 0.1972(3) 0.0254(12) Uani 1 1 d .
H11 H 0.6157 0.6013 0.1878 0.030 Uiso 1 1 calc R
C143 C 0.4092(4) 0.2981(7) 0.1727(3) 0.0341(14) Uani 1 1 d .
H14A H 0.4069 0.2922 0.2248 0.051 Uiso 1 1 calc GR
H14B H 0.4122 0.2072 0.1529 0.051 Uiso 1 1 calc GR
H14C H 0.3553 0.3439 0.1452 0.051 Uiso 1 1 calc GR
C4 C 0.6873(3) 0.7664(7) 0.3426(3) 0.0288(13) Uani 1 1 d .
H4 H 0.6798 0.8377 0.3077 0.035 Uiso 1 1 calc R
C61 C 0.6321(5) 0.8786(7) 0.5277(4) 0.0395(16) Uani 1 1 d .
H61A H 0.5717 0.8397 0.5160 0.059 Uiso 1 1 calc GR
H61B H 0.6312 0.9639 0.5540 0.059 Uiso 1 1 calc GR
H61C H 0.6735 0.8157 0.5587 0.059 Uiso 1 1 calc GR
C142 C 0.4879(4) 0.3980(7) 0.0822(3) 0.0356(14) Uani 1 1 d .
H14D H 0.4357 0.4537 0.0606 0.053 Uiso 1 1 calc GR
H14E H 0.4826 0.3102 0.0575 0.053 Uiso 1 1 calc GR
H14F H 0.5428 0.4431 0.0761 0.053 Uiso 1 1 calc GR
C133 C 0.2772(4) 0.7810(7) 0.2340(4) 0.0362(15) Uani 1 1 d .
H13A H 0.2510 0.7143 0.1965 0.054 Uiso 1 1 calc GR
H13B H 0.2349 0.8556 0.2330 0.054 Uiso 1 1 calc GR
H13C H 0.2895 0.7385 0.2827 0.054 Uiso 1 1 calc GR
C6 C 0.6633(4) 0.9042(7) 0.4563(4) 0.0347(14) Uani 1 1 d .
C132 C 0.3440(5) 0.8850(7) 0.1377(4) 0.0398(16) Uani 1 1 d .
H13D H 0.3977 0.9282 0.1275 0.060 Uiso 1 1 calc GR
H13E H 0.2947 0.9503 0.1302 0.060 Uiso 1 1 calc GR
H13F H 0.3269 0.8084 0.1043 0.060 Uiso 1 1 calc GR
C131 C 0.3964(4) 0.9564(7) 0.2676(4) 0.0385(15) Uani 1 1 d .
H13G H 0.4061 0.9292 0.3194 0.058 Uiso 1 1 calc GR
H13H H 0.3508 1.0276 0.2575 0.058 Uiso 1 1 calc GR
H13I H 0.4527 0.9904 0.2577 0.058 Uiso 1 1 calc GR
C73 C 0.8717(4) 0.4696(7) 0.4360(4) 0.0404(16) Uani 1 1 d .
H73A H 0.8880 0.5060 0.3918 0.061 Uiso 1 1 calc GR
H73B H 0.9087 0.3904 0.4532 0.061 Uiso 1 1 calc GR
H73C H 0.8817 0.5385 0.4747 0.061 Uiso 1 1 calc GR
C71 C 0.7575(4) 0.3260(7) 0.3544(3) 0.0345(14) Uani 1 1 d .
H71A H 0.6948 0.2960 0.3433 0.052 Uiso 1 1 calc GR
H71B H 0.7970 0.2483 0.3691 0.052 Uiso 1 1 calc GR
H71C H 0.7712 0.3680 0.3106 0.052 Uiso 1 1 calc GR
C62 C 0.6020(4) 1.0080(7) 0.4098(4) 0.0412(16) Uani 1 1 d .
H62A H 0.6183 1.0178 0.3621 0.062 Uiso 1 1 calc GR
H62B H 0.6086 1.0950 0.4354 0.062 Uiso 1 1 calc GR
H62C H 0.5395 0.9778 0.4020 0.062 Uiso 1 1 calc GR
C141 C 0.5755(4) 0.2955(7) 0.1983(3) 0.0400(16) Uani 1 1 d .
H14G H 0.6290 0.3504 0.1989 0.060 Uiso 1 1 calc GR
H14H H 0.5772 0.2147 0.1684 0.060 Uiso 1 1 calc GR
H14I H 0.5741 0.2690 0.2487 0.060 Uiso 1 1 calc GR
C63 C 0.7590(4) 0.9613(7) 0.4770(5) 0.0490(19) Uani 1 1 d .
H63A H 0.7990 0.8947 0.5062 0.073 Uiso 1 1 calc GR
H63B H 0.7592 1.0439 0.5059 0.073 Uiso 1 1 calc GR
H63C H 0.7798 0.9818 0.4321 0.073 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'
Se Se -0.7943 1.1372 '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
2 2 -11 0.0205 2.0000 2.0000 -11.0000 0.2075 0.8006 -0.4907
-6 -5 5 0.0270 -6.0000 -5.0000 5.0000 0.2248 -0.9737 -0.2328
6 5 -5 0.0270 6.0000 5.0000 -5.0000 -0.2248 0.9737 0.2328
10 1 -4 0.0400 10.0000 1.0000 -4.0000 0.3782 0.7220 0.6230
-1 4 -10 0.0279 -1.0000 4.0000 -10.0000 -0.1823 0.8113 -0.6805
1 -4 10 0.0279 1.0000 -4.0000 10.0000 0.1823 -0.8113 0.6805
-7 -1 -6 0.0346 -7.0000 -1.0000 -6.0000 0.0771 -0.1147 -0.9744
4 6 -1 0.0275 4.0000 6.0000 -1.0000 -0.5590 0.7905 0.3084
5 1 -11 0.0270 5.0000 1.0000 -11.0000 0.4394 0.8370 -0.2358
-5 -1 11 0.0270 -5.0000 -1.0000 11.0000 -0.4394 -0.8370 0.2358
-6 4 -4 0.0315 -6.0000 4.0000 -4.0000 -0.5716 0.3071 -0.7458
-9 -2 3 0.0256 -9.0000 -2.0000 3.0000 -0.1842 -0.7254 -0.6017
6 -4 4 0.0315 6.0000 -4.0000 4.0000 0.5716 -0.3071 0.7458
3 -3 -11 0.0301 3.0000 -3.0000 -11.0000 0.8594 0.3708 -0.4246
-3 3 11 0.0301 -3.0000 3.0000 11.0000 -0.8594 -0.3708 0.4246
7 1 6 0.0346 7.0000 1.0000 6.0000 -0.0771 0.1147 0.9744
6 5 1 0.0295 6.0000 5.0000 1.0000 -0.4327 0.6879 0.5991
-6 -5 -1 0.0295 -6.0000 -5.0000 -1.0000 0.4327 -0.6879 -0.5991
-4 -6 1 0.0275 -4.0000 -6.0000 1.0000 0.5590 -0.7905 -0.3084
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_3
Se1 Zr1 Se2 86.52(2) .
C9 Zr1 Se2 81.40(12) .
C9 Zr1 Se1 116.36(13) .
C9 Zr1 C8 31.50(18) .
C9 Zr1 C2 151.60(16) .
C9 Zr1 C1 149.65(18) .
C9 Zr1 C5 118.21(18) .
C9 Zr1 C12 52.68(17) .
C8 Zr1 Se2 89.24(11) .
C8 Zr1 Se1 86.65(13) .
C8 Zr1 C2 148.79(16) .
C2 Zr1 Se2 120.20(11) .
C2 Zr1 Se1 85.20(13) .
C1 Zr1 Se2 90.25(11) .
C1 Zr1 Se1 91.98(12) .
C1 Zr1 C8 178.57(16) .
C1 Zr1 C2 31.30(16) .
C1 Zr1 C12 148.86(16) .
C5 Zr1 Se2 84.98(12) .
C5 Zr1 Se1 122.55(12) .
C5 Zr1 C8 149.66(18) .
C5 Zr1 C2 52.52(17) .
C5 Zr1 C1 31.56(17) .
C5 Zr1 C12 146.94(17) .
C3 Zr1 Se2 137.90(14) .
C3 Zr1 Se1 110.40(14) .
C3 Zr1 C9 119.85(17) .
C3 Zr1 C8 128.59(17) .
C3 Zr1 C2 31.76(17) .
C3 Zr1 C1 52.35(17) .
C3 Zr1 C5 53.20(18) .
C3 Zr1 C12 100.71(17) .
C10 Zr1 Se2 106.85(14) .
C10 Zr1 Se1 135.79(14) .
C10 Zr1 C9 32.06(17) .
C10 Zr1 C8 52.65(17) .
C10 Zr1 C2 119.53(17) .
C10 Zr1 C1 128.78(17) .
C10 Zr1 C5 100.84(18) .
C10 Zr1 C3 87.79(18) .
C10 Zr1 C12 53.49(19) .
C10 Zr1 C11 33.19(19) .
C10 Zr1 C4 76.50(18) .
C12 Zr1 Se2 119.92(11) .
C12 Zr1 Se1 83.05(12) .
C12 Zr1 C8 31.35(16) .
C12 Zr1 C2 117.57(16) .
C11 Zr1 Se2 134.91(13) .
C11 Zr1 Se1 110.58(14) .
C11 Zr1 C9 53.52(17) .
C11 Zr1 C8 52.50(16) .
C11 Zr1 C2 103.07(16) .
C11 Zr1 C1 128.54(16) .
C11 Zr1 C5 115.15(18) .
C11 Zr1 C3 76.27(18) .
C11 Zr1 C12 31.90(17) .
C11 Zr1 C4 83.65(18) .
C4 Zr1 Se2 111.43(15) .
C4 Zr1 Se1 138.26(13) .
C4 Zr1 C9 103.76(18) .
C4 Zr1 C8 128.99(17) .
C4 Zr1 C2 53.08(18) .
C4 Zr1 C1 52.43(17) .
C4 Zr1 C5 31.83(18) .
C4 Zr1 C3 32.8(2) .
C4 Zr1 C12 115.19(18) .
P1 Se2 Zr1 82.48(4) .
P1 Se1 Zr1 82.48(4) .
Se2 P1 Se1 106.40(5) .
Se2 P1 P1 101.91(9) 3_666
Se1 P1 P1 103.04(8) 3_666
C2 C7 C73 105.7(5) .
C2 C7 C71 112.5(4) .
C72 C7 C2 112.6(4) .
C72 C7 C73 108.7(5) .
C72 C7 C71 108.9(5) .
C71 C7 C73 108.4(5) .
C8 C9 Zr1 74.8(3) .
C8 C9 C13 125.0(5) .
C10 C9 Zr1 69.2(3) .
C10 C9 C8 106.5(5) .
C10 C9 C13 126.1(5) .
C13 C9 Zr1 134.7(4) .
Zr1 C8 H8 118.7 .
C9 C8 Zr1 73.7(3) .
C9 C8 H8 125.1 .
C12 C8 Zr1 74.3(3) .
C12 C8 C9 109.8(5) .
C12 C8 H8 125.1 .
C7 C2 Zr1 134.8(4) .
C1 C2 Zr1 73.6(3) .
C1 C2 C7 125.4(5) .
C3 C2 Zr1 69.2(3) .
C3 C2 C7 126.3(5) .
C3 C2 C1 106.2(5) .
Zr1 C1 H1 117.5 .
C2 C1 Zr1 75.1(3) .
C2 C1 H1 125.1 .
C2 C1 C5 109.8(5) .
C5 C1 Zr1 74.1(3) .
C5 C1 H1 125.1 .
C1 C5 Zr1 74.4(3) .
C1 C5 C6 125.5(5) .
C4 C5 Zr1 69.6(3) .
C4 C5 C1 106.3(5) .
C4 C5 C6 126.0(5) .
C6 C5 Zr1 134.2(3) .
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 .
Zr1 C3 H3 114.2 .
C2 C3 Zr1 79.1(3) .
C2 C3 H3 125.7 .
C2 C3 C4 108.7(5) .
C4 C3 Zr1 73.2(3) .
C4 C3 H3 125.7 .
Zr1 C10 H10 113.9 .
C9 C10 Zr1 78.8(3) .
C9 C10 H10 125.7 .
C9 C10 C11 108.5(5) .
C11 C10 Zr1 73.8(3) .
C11 C10 H10 125.7 .
C8 C12 Zr1 74.4(3) .
C8 C12 C14 126.8(5) .
C14 C12 Zr1 133.5(4) .
C11 C12 Zr1 69.1(3) .
C11 C12 C8 106.5(5) .
C11 C12 C14 124.8(5) .
C9 C13 C132 105.9(5) .
C9 C13 C131 113.2(5) .
C133 C13 C9 112.7(5) .
C133 C13 C132 107.8(5) .
C133 C13 C131 109.6(5) .
C131 C13 C132 107.3(5) .
C12 C14 C142 106.0(5) .
C143 C14 C12 111.4(5) .
C143 C14 C142 108.1(5) .
C143 C14 C141 109.3(6) .
C141 C14 C12 113.5(5) .
C141 C14 C142 108.4(5) .
Zr1 C11 H11 114.5 .
C10 C11 Zr1 73.0(3) .
C10 C11 H11 125.7 .
C12 C11 Zr1 79.0(3) .
C12 C11 C10 108.6(5) .
C12 C11 H11 125.7 .
C14 C143 H14A 109.5 .
C14 C143 H14B 109.5 .
C14 C143 H14C 109.5 .
H14A C143 H14B 109.5 .
H14A C143 H14C 109.5 .
H14B C143 H14C 109.5 .
Zr1 C4 H4 114.1 .
C5 C4 Zr1 78.5(3) .
C5 C4 C3 108.9(5) .
C5 C4 H4 125.6 .
C3 C4 Zr1 74.0(3) .
C3 C4 H4 125.6 .
H61A C61 H61B 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
C6 C61 H61A 109.5 .
C6 C61 H61B 109.5 .
C6 C61 H61C 109.5 .
C14 C142 H14D 109.5 .
C14 C142 H14E 109.5 .
C14 C142 H14F 109.5 .
H14D C142 H14E 109.5 .
H14D C142 H14F 109.5 .
H14E C142 H14F 109.5 .
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 .
C5 C6 C63 105.6(5) .
C61 C6 C5 112.6(5) .
C61 C6 C63 107.8(6) .
C62 C6 C5 112.1(5) .
C62 C6 C61 109.5(6) .
C62 C6 C63 109.0(6) .
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 .
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 .
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 .
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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Se2 2.6329(6) .
Zr1 Se1 2.6309(7) .
Zr1 C9 2.605(5) .
Zr1 C8 2.620(5) .
Zr1 C2 2.630(5) .
Zr1 C1 2.610(5) .
Zr1 C5 2.606(5) .
Zr1 C3 2.503(5) .
Zr1 C10 2.482(5) .
Zr1 C12 2.619(5) .
Zr1 C11 2.492(5) .
Zr1 C4 2.493(5) .
Se2 P1 2.2515(15) .
Se1 P1 2.2538(14) .
P1 P1 2.266(3) 3_666
C7 C2 1.524(8) .
C7 C72 1.524(8) .
C7 C73 1.538(8) .
C7 C71 1.534(8) .
C9 C8 1.418(8) .
C9 C10 1.410(8) .
C9 C13 1.525(8) .
C8 H8 0.9500 .
C8 C12 1.415(7) .
C2 C1 1.414(7) .
C2 C3 1.410(8) .
C1 H1 0.9500 .
C1 C5 1.418(8) .
C5 C4 1.402(8) .
C5 C6 1.531(9) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C3 H3 0.9500 .
C3 C4 1.412(9) .
C10 H10 0.9500 .
C10 C11 1.421(8) .
C12 C14 1.525(8) .
C12 C11 1.410(8) .
C13 C133 1.524(9) .
C13 C132 1.543(8) .
C13 C131 1.532(9) .
C14 C143 1.518(9) .
C14 C142 1.550(8) .
C14 C141 1.523(8) .
C11 H11 0.9500 .
C143 H14A 0.9800 .
C143 H14B 0.9800 .
C143 H14C 0.9800 .
C4 H4 0.9500 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C61 C6 1.530(10) .
C142 H14D 0.9800 .
C142 H14E 0.9800 .
C142 H14F 0.9800 .
C133 H13A 0.9800 .
C133 H13B 0.9800 .
C133 H13C 0.9800 .
C6 C62 1.526(9) .
C6 C63 1.535(8) .
C132 H13D 0.9800 .
C132 H13E 0.9800 .
C132 H13F 0.9800 .
C131 H13G 0.9800 .
C131 H13H 0.9800 .
C131 H13I 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 .
C141 H14G 0.9800 .
C141 H14H 0.9800 .
C141 H14I 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 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 C9 C8 C12 -66.1(4)
Zr1 C9 C10 C11 68.5(4)
Zr1 C9 C13 C133 -83.0(7)
Zr1 C9 C13 C132 159.3(4)
Zr1 C9 C13 C131 42.0(8)
Zr1 C8 C12 C14 133.2(5)
Zr1 C8 C12 C11 -62.0(4)
Zr1 C2 C1 C5 -66.6(3)
Zr1 C2 C3 C4 67.9(4)
Zr1 C1 C5 C4 -62.7(3)
Zr1 C1 C5 C6 133.6(5)
Zr1 C5 C4 C3 -68.5(4)
Zr1 C5 C6 C61 76.5(7)
Zr1 C5 C6 C62 -47.6(8)
Zr1 C5 C6 C63 -166.1(5)
Zr1 C3 C4 C5 71.5(4)
Zr1 C10 C11 C12 71.7(4)
Zr1 C12 C14 C143 89.2(6)
Zr1 C12 C14 C142 -153.5(4)
Zr1 C12 C14 C141 -34.7(7)
Zr1 C12 C11 C10 -67.7(4)
C7 C2 C1 Zr1 -133.8(5)
C7 C2 C1 C5 159.7(5)
C7 C2 C3 Zr1 131.0(5)
C7 C2 C3 C4 -161.1(5)
C9 C8 C12 Zr1 65.7(4)
C9 C8 C12 C14 -161.2(5)
C9 C8 C12 C11 3.7(6)
C9 C10 C11 Zr1 -71.9(4)
C9 C10 C11 C12 -0.1(6)
C8 C9 C10 Zr1 -66.1(4)
C8 C9 C10 C11 2.4(6)
C8 C9 C13 C133 21.1(7)
C8 C9 C13 C132 -96.6(6)
C8 C9 C13 C131 146.1(5)
C8 C12 C14 C143 -15.1(8)
C8 C12 C14 C142 102.2(6)
C8 C12 C14 C141 -139.0(6)
C8 C12 C11 Zr1 65.5(4)
C8 C12 C11 C10 -2.1(6)
C2 C1 C5 Zr1 67.2(3)
C2 C1 C5 C4 4.5(5)
C2 C1 C5 C6 -159.2(5)
C2 C3 C4 Zr1 -71.9(4)
C2 C3 C4 C5 -0.4(6)
C1 C2 C3 Zr1 -64.8(3)
C1 C2 C3 C4 3.1(6)
C1 C5 C4 Zr1 66.0(3)
C1 C5 C4 C3 -2.5(6)
C1 C5 C6 C61 -26.9(7)
C1 C5 C6 C62 -150.9(6)
C1 C5 C6 C63 90.5(7)
C72 C7 C2 Zr1 -75.9(6)
C72 C7 C2 C1 26.7(7)
C72 C7 C2 C3 -172.0(5)
C3 C2 C1 Zr1 61.9(3)
C3 C2 C1 C5 -4.7(5)
C10 C9 C8 Zr1 62.3(3)
C10 C9 C8 C12 -3.8(6)
C10 C9 C13 C133 -178.9(5)
C10 C9 C13 C132 63.5(7)
C10 C9 C13 C131 -53.8(7)
C13 C9 C8 Zr1 -134.4(5)
C13 C9 C8 C12 159.5(5)
C13 C9 C10 Zr1 130.8(5)
C13 C9 C10 C11 -160.7(5)
C14 C12 C11 Zr1 -129.2(5)
C14 C12 C11 C10 163.1(5)
C11 C12 C14 C143 -177.4(5)
C11 C12 C14 C142 -60.0(7)
C11 C12 C14 C141 58.8(8)
C4 C5 C6 C61 172.6(5)
C4 C5 C6 C62 48.5(7)
C4 C5 C6 C63 -70.0(7)
C6 C5 C4 Zr1 -130.5(5)
C6 C5 C4 C3 161.0(5)
C73 C7 C2 Zr1 165.7(4)
C73 C7 C2 C1 -91.7(6)
C73 C7 C2 C3 69.6(7)
C71 C7 C2 Zr1 47.7(7)
C71 C7 C2 C1 150.2(5)
C71 C7 C2 C3 -48.5(7)
