#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:14:42 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265974 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242463.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_7242463
loop_
_publ_author_name
'Hasuo, Naohiro'
'Takahashi, Kiyonori'
'Hisaki, Ichiro'
'Kokado, Kenta'
'Nakamura, Takayoshi'
_publ_section_title
;
 Molecular motion of halogenated ethylammonium/[18]crown-6 supramolecular
 ions in nickel dithiolate magnetic crystals
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2756
_journal_page_last               2763
_journal_paper_doi               10.1039/D1CE00253H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C6 Ni S10, C2 H7 Cl N, C12 H24 O6'
_chemical_formula_sum            'C20 H31 Cl N Ni O6 S10'
_chemical_formula_weight         796.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-11-24
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_audit_update_record
;
2020-12-31 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.7415(11)
_cell_angle_beta                 111.2915(14)
_cell_angle_gamma                96.3016(12)
_cell_formula_units_Z            2
_cell_length_a                   11.25474(18)
_cell_length_b                   12.34881(18)
_cell_length_c                   12.82304(17)
_cell_measurement_reflns_used    17001
_cell_measurement_temperature    193
_cell_measurement_theta_max      28.9230
_cell_measurement_theta_min      2.0720
_cell_volume                     1645.75(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_diffrn_ambient_temperature      193
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00 103.00   0.50    0.13    --   21.85  57.00 -90.00  248
  2  ω     64.00  90.00   0.50    0.13    --   21.85  34.00 -63.00   52
  3  ω    -25.00 104.00   0.50    0.13    --   21.85  19.00  90.00  258
  4  ω    -38.00  56.00   0.50    0.13    --  -21.77  34.00 -63.00  188
  5  ω    -78.00 -50.00   0.50    0.13    --  -21.77 178.00 120.00   56
  6  ω   -123.00 -89.00   0.50    0.13    --  -21.77 178.00 120.00   68
  7  ω    -25.00  60.00   0.50    0.13    --  -21.77  19.00  30.00  170
  8  ω    -69.00  40.00   0.50    0.13    --   21.85 -34.00 138.00  218
  9  ω    -68.00  44.00   0.50    0.13    --   21.85 -37.00  60.00  224
 10  ω    -15.00  11.00   0.50    0.13    --   21.85 -99.00 -60.00   52
 11  ω     31.00  81.00   0.50    0.13    --   21.85 -99.00 -60.00  100
 12  ω     62.00 103.00   0.50    0.13    --   21.85-178.00 120.00   82
 13  ω    -18.00  37.00   0.50    0.13    --  -21.77 -99.00  60.00  110
 14  ω   -103.00  12.00   0.50    0.13    --  -21.77 -34.00 138.00  230
 15  ω    -16.00  36.00   0.50    0.13    --  -21.77 -99.00   0.00  104
 16  ω    -17.00  37.00   0.50    0.13    --  -21.77 -99.00 -60.00  108
 17  ω    -18.00  37.00   0.50    0.13    --  -21.77 -99.00-120.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0549913000
_diffrn_orient_matrix_UB_12      0.0200007000
_diffrn_orient_matrix_UB_13      0.0040841000
_diffrn_orient_matrix_UB_21      0.0347358000
_diffrn_orient_matrix_UB_22      0.0155792000
_diffrn_orient_matrix_UB_23      0.0577690000
_diffrn_orient_matrix_UB_31      0.0205598000
_diffrn_orient_matrix_UB_32      0.0521155000
_diffrn_orient_matrix_UB_33      -0.0138147000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33190
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.126
_diffrn_reflns_theta_min         1.959
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.961
_exptl_crystal_size_mid          0.624
_exptl_crystal_size_min          0.371
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0347
_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)+(0.0464P)²+0.0253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6275
_reflns_number_total             7803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00253h3.cif
_cod_data_source_block           193k-f
_cod_depositor_comments
'Adding full bibliography for 7242434--7242480.cif.'
_cod_original_cell_volume        1645.75(4)
_cod_database_code               7242463
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H30NO6NiS10Cl
_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 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H) groups
2. Others
 Sof(Cl1A)=Sof(H1BC)=Sof(H1BD)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(Cl1)=FVAR(1)
 Sof(H3BC)=Sof(H3BD)=Sof(O5A)=Sof(O4A)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(H11C)=Sof(H11D)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(O3A)=
 Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=Sof(O6A)=Sof(O2A)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(O1A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=1-
 FVAR(2)
 Sof(O4)=Sof(O1)=Sof(O3)=Sof(O6)=Sof(H3AA)=Sof(H3AB)=Sof(O5)=Sof(O2)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H11A)=Sof(H11B)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C1(H1BC,H1BD), C3(H3AA,H3AB), C3(H3BC,H3BD), C9(H9A,H9B),
 C5(H5A,H5B), C13(H13A,H13B), C14(H14A,H14B), C4(H4A,H4B), C7(H7A,H7B), C2(H2A,
 H2B), C12(H12A,H12B), C6(H6A,H6B), C2A(H2AA,H2AB), C8(H8A,H8B), C10(H10A,H10B),
  C10A(H10C,H10D), C9A(H9AA,H9AB), C11(H11C,H11D), C11(H11A,H11B), C8A(H8AA,
 H8AB), C12A(H12C,H12D), C13A(H13C,H13D), C6A(H6AA,H6AB), C14A(H14C,H14D),
 C4A(H4AA,H4AB), C5A(H5AA,H5AB), C7A(H7AA,H7AB)
3.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.751
_oxdiff_exptl_absorpt_empirical_full_min 0.573
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Ni1 Ni 0.84534(2) 0.89023(2) 0.51234(2) 0.03214(8) Uani 1 1 d . . . . .
S6 S 0.69185(5) 0.97673(4) 0.52284(4) 0.04065(12) Uani 1 1 d . . . . .
S2 S 1.00582(5) 0.81152(4) 0.50749(4) 0.03935(12) Uani 1 1 d . . . . .
S1 S 0.79262(5) 0.93284(4) 0.34051(4) 0.04025(12) Uani 1 1 d . . . . .
S7 S 0.89824(5) 0.84338(4) 0.68266(4) 0.04009(12) Uani 1 1 d . . . . .
S8 S 0.61372(5) 1.02695(4) 0.72123(4) 0.03966(12) Uani 1 1 d . . . . .
S9 S 0.80158(5) 0.90195(4) 0.86655(4) 0.04169(13) Uani 1 1 d . . . . .
S4 S 1.09999(5) 0.77090(4) 0.31797(4) 0.04445(13) Uani 1 1 d . . . . .
S3 S 0.90987(5) 0.88955(4) 0.16623(4) 0.04352(13) Uani 1 1 d . . . . .
S10 S 0.62590(6) 1.00331(4) 0.95530(5) 0.04938(14) Uani 1 1 d . . . . .
S5 S 1.09076(6) 0.78731(5) 0.08436(5) 0.05463(15) Uani 1 1 d . . . . .
Cl1A Cl 0.8396(8) 0.4491(5) 0.5300(6) 0.0467(10) Uani 0.236(5) 1 d . . P A 2
N1 N 0.66652(15) 0.50243(11) 0.25488(13) 0.0377(4) Uani 1 1 d . . . . .
H1A H 0.661187 0.518226 0.186192 0.045 Uiso 1 1 calc R U . . .
H1B H 0.590284 0.504095 0.260667 0.045 Uiso 1 1 calc R U . . .
H1C H 0.689955 0.436052 0.267475 0.045 Uiso 1 1 calc R U . . .
C18 C 0.70884(18) 0.96599(14) 0.66109(15) 0.0336(4) Uani 1 1 d . . . . .
C19 C 0.79728(18) 0.90760(14) 0.72966(15) 0.0341(4) Uani 1 1 d . . . . .
C15 C 0.90457(18) 0.87946(14) 0.30019(15) 0.0353(4) Uani 1 1 d . . . . .
C17 C 1.03645(19) 0.81487(16) 0.18422(16) 0.0411(4) Uani 1 1 d . . . . .
C20 C 0.67794(19) 0.97873(14) 0.85331(16) 0.0372(4) Uani 1 1 d . . . . .
C16 C 0.99639(18) 0.82519(14) 0.37229(15) 0.0350(4) Uani 1 1 d . . . . .
O4 O 0.7103(4) 0.6187(3) 0.0810(3) 0.0462(8) Uani 0.515(3) 1 d . . P B 1
O1 O 0.5036(3) 0.3216(3) 0.3108(3) 0.0489(8) Uani 0.515(3) 1 d . . P B 1
O3 O 0.4950(3) 0.6537(3) 0.1366(3) 0.0512(9) Uani 0.515(3) 1 d . . P B 1
O6 O 0.7204(3) 0.2826(2) 0.2648(3) 0.0422(8) Uani 0.515(3) 1 d . . P B 1
C1 C 0.7637(2) 0.58418(16) 0.33896(18) 0.0511(5) Uani 1 1 d . . . . .
H1AA H 0.743550 0.656929 0.318918 0.061 Uiso 0.764(5) 1 calc R U P A 1
H1AB H 0.847683 0.577684 0.336376 0.061 Uiso 0.764(5) 1 calc R U P A 1
H1BC H 0.797451 0.638998 0.300811 0.061 Uiso 0.236(5) 1 calc R U P A 2
H1BD H 0.723591 0.620505 0.383179 0.061 Uiso 0.236(5) 1 calc R U P A 2
C3 C 0.6451(3) 0.20393(18) 0.3021(3) 0.0704(8) Uani 1 1 d . . . . .
H3AA H 0.582046 0.161926 0.236450 0.085 Uiso 0.515(3) 1 calc R U P B 1
H3AB H 0.701312 0.153897 0.345335 0.085 Uiso 0.515(3) 1 calc R U P B 1
H3BC H 0.713633 0.215925 0.375485 0.085 Uiso 0.485(3) 1 calc R U P B 2
H3BD H 0.597849 0.132414 0.298399 0.085 Uiso 0.485(3) 1 calc R U P B 2
O5 O 0.7924(4) 0.4141(3) 0.1169(3) 0.0481(8) Uani 0.515(3) 1 d . . P B 1
O2 O 0.4279(4) 0.5303(3) 0.2915(3) 0.0542(9) Uani 0.515(3) 1 d . . P B 1
C9 C 0.5582(9) 0.7336(7) 0.0911(6) 0.0540(18) Uani 0.515(3) 1 d . . P B 1
H9A H 0.626870 0.777870 0.151262 0.065 Uiso 0.515(3) 1 calc R U P B 1
H9B H 0.497782 0.781148 0.048749 0.065 Uiso 0.515(3) 1 calc R U P B 1
C5 C 0.4329(17) 0.3570(15) 0.3717(14) 0.056(3) Uani 0.515(3) 1 d . . P B 1
H5A H 0.490550 0.391566 0.443954 0.068 Uiso 0.515(3) 1 calc R U P B 1
H5B H 0.380023 0.295253 0.384416 0.068 Uiso 0.515(3) 1 calc R U P B 1
C13 C 0.8700(6) 0.3369(5) 0.1789(5) 0.0518(14) Uani 0.515(3) 1 d . . P B 1
H13A H 0.928371 0.370669 0.251318 0.062 Uiso 0.515(3) 1 calc R U P B 1
H13B H 0.920458 0.310650 0.138461 0.062 Uiso 0.515(3) 1 calc R U P B 1
C14 C 0.7818(4) 0.2440(4) 0.1943(4) 0.0480(12) Uani 0.515(3) 1 d . . P B 1
H14A H 0.717808 0.215487 0.122039 0.058 Uiso 0.515(3) 1 calc R U P B 1
H14B H 0.830471 0.185680 0.228094 0.058 Uiso 0.515(3) 1 calc R U P B 1
C4 C 0.5820(5) 0.2411(3) 0.3649(5) 0.0569(13) Uani 0.515(3) 1 d . . P B 1
H4A H 0.644007 0.272543 0.436890 0.068 Uiso 0.515(3) 1 calc R U P B 1
H4B H 0.528475 0.180436 0.378485 0.068 Uiso 0.515(3) 1 calc R U P B 1
C7 C 0.3533(6) 0.6115(5) 0.2327(6) 0.0663(16) Uani 0.515(3) 1 d . . P B 1
H7A H 0.311815 0.643212 0.278494 0.080 Uiso 0.515(3) 1 calc R U P B 1
H7B H 0.287063 0.578407 0.163535 0.080 Uiso 0.515(3) 1 calc R U P B 1
C2 C 0.7692(3) 0.5708(2) 0.4564(2) 0.0586(10) Uani 0.764(5) 1 d . . P A 1
H2A H 0.682938 0.566975 0.456948 0.070 Uiso 0.764(5) 1 calc R U P A 1
H2B H 0.820182 0.634599 0.504182 0.070 Uiso 0.764(5) 1 calc R U P A 1
C12 C 0.8634(6) 0.5011(4) 0.0854(4) 0.0594(13) Uani 0.515(3) 1 d . . P B 1
H12A H 0.932690 0.535611 0.152052 0.071 Uiso 0.515(3) 1 calc R U P B 1
H12B H 0.901710 0.471353 0.035991 0.071 Uiso 0.515(3) 1 calc R U P B 1
C6 C 0.3479(5) 0.4386(5) 0.3045(4) 0.0599(13) Uani 0.515(3) 1 d . . P B 1
H6A H 0.292045 0.404459 0.231385 0.072 Uiso 0.515(3) 1 calc R U P B 1
H6B H 0.294580 0.461721 0.343543 0.072 Uiso 0.515(3) 1 calc R U P B 1
C2A C 0.8636(9) 0.5323(7) 0.4092(7) 0.051(3) Uani 0.236(5) 1 d . . P A 2
H2AA H 0.937069 0.587811 0.443736 0.061 Uiso 0.236(5) 1 calc R U P A 2
H2AB H 0.886988 0.482761 0.361903 0.061 Uiso 0.236(5) 1 calc R U P A 2
C8 C 0.4398(5) 0.6984(5) 0.2072(5) 0.0615(14) Uani 0.515(3) 1 d . . P B 1
H8A H 0.390912 0.755748 0.170900 0.074 Uiso 0.515(3) 1 calc R U P B 1
H8B H 0.506979 0.730232 0.276398 0.074 Uiso 0.515(3) 1 calc R U P B 1
C10 C 0.6117(6) 0.6797(4) 0.0169(5) 0.0582(13) Uani 0.515(3) 1 d . . P B 1
H10A H 0.543968 0.631317 -0.040077 0.070 Uiso 0.515(3) 1 calc R U P B 1
H10B H 0.646835 0.734354 -0.020537 0.070 Uiso 0.515(3) 1 calc R U P B 1
O5A O 0.7752(3) 0.4773(3) 0.0808(3) 0.0486(9) Uani 0.485(3) 1 d . . P B 2
O4A O 0.6469(4) 0.6575(3) 0.0907(3) 0.0483(9) Uani 0.485(3) 1 d . . P B 2
C10A C 0.6958(6) 0.6376(4) 0.0056(5) 0.0602(15) Uani 0.485(3) 1 d . . P B 2
H10C H 0.626033 0.601851 -0.060021 0.072 Uiso 0.485(3) 1 calc R U P B 2
H10D H 0.725831 0.707189 -0.015237 0.072 Uiso 0.485(3) 1 calc R U P B 2
C9A C 0.5314(10) 0.7070(7) 0.0474(6) 0.058(2) Uani 0.485(3) 1 d . . P B 2
H9AA H 0.464909 0.657412 -0.009364 0.069 Uiso 0.485(3) 1 calc R U P B 2
H9AB H 0.546758 0.773375 0.013109 0.069 Uiso 0.485(3) 1 calc R U P B 2
C11 C 0.7911(4) 0.5766(2) 0.0336(3) 0.0923(11) Uani 1 1 d . . . . .
H11C H 0.867077 0.620680 0.086400 0.111 Uiso 0.485(3) 1 calc R U P B 2
H11D H 0.809035 0.560297 -0.033309 0.111 Uiso 0.485(3) 1 calc R U P B 2
H11A H 0.737959 0.545683 -0.041554 0.111 Uiso 0.515(3) 1 calc R U P B 1
H11B H 0.848521 0.637603 0.025682 0.111 Uiso 0.515(3) 1 calc R U P B 1
C8A C 0.4894(6) 0.7327(4) 0.1415(5) 0.0599(15) Uani 0.485(3) 1 d . . P B 2
H8AA H 0.557616 0.779561 0.199716 0.072 Uiso 0.485(3) 1 calc R U P B 2
H8AB H 0.414543 0.771222 0.114942 0.072 Uiso 0.485(3) 1 calc R U P B 2
O3A O 0.4585(4) 0.6334(3) 0.1864(3) 0.0469(8) Uani 0.485(3) 1 d . . P B 2
C12A C 0.8759(6) 0.4127(5) 0.1218(4) 0.0582(14) Uani 0.485(3) 1 d . . P B 2
H12C H 0.936748 0.444654 0.194078 0.070 Uiso 0.485(3) 1 calc R U P B 2
H12D H 0.920944 0.409764 0.070322 0.070 Uiso 0.485(3) 1 calc R U P B 2
C13A C 0.8213(7) 0.3008(6) 0.1336(6) 0.0550(15) Uani 0.485(3) 1 d . . P B 2
H13C H 0.755833 0.270853 0.062601 0.066 Uiso 0.485(3) 1 calc R U P B 2
H13D H 0.888366 0.253673 0.154911 0.066 Uiso 0.485(3) 1 calc R U P B 2
C6A C 0.3587(6) 0.5448(5) 0.3007(5) 0.0634(16) Uani 0.485(3) 1 d . . P B 2
H6AA H 0.324674 0.555884 0.359187 0.076 Uiso 0.485(3) 1 calc R U P B 2
H6AB H 0.288495 0.512278 0.233690 0.076 Uiso 0.485(3) 1 calc R U P B 2
O6A O 0.7666(3) 0.3062(3) 0.2171(3) 0.0478(9) Uani 0.485(3) 1 d . . P B 2
O2A O 0.4539(4) 0.4741(3) 0.3354(3) 0.0516(9) Uani 0.485(3) 1 d . . P B 2
C14A C 0.6987(5) 0.2028(4) 0.2232(4) 0.0528(12) Uani 0.485(3) 1 d . . P B 2
H14C H 0.631563 0.180901 0.150566 0.063 Uiso 0.485(3) 1 calc R U P B 2
H14D H 0.757847 0.148537 0.239403 0.063 Uiso 0.485(3) 1 calc R U P B 2
C4A C 0.5067(6) 0.2950(5) 0.3768(6) 0.0604(16) Uani 0.485(3) 1 d . . P B 2
H4AA H 0.573990 0.324986 0.446777 0.072 Uiso 0.485(3) 1 calc R U P B 2
H4AB H 0.471269 0.223281 0.388677 0.072 Uiso 0.485(3) 1 calc R U P B 2
C5A C 0.4022(18) 0.3686(15) 0.3423(15) 0.065(4) Uani 0.485(3) 1 d . . P B 2
H5AA H 0.337553 0.340999 0.270071 0.078 Uiso 0.485(3) 1 calc R U P B 2
H5AB H 0.360979 0.368958 0.396881 0.078 Uiso 0.485(3) 1 calc R U P B 2
O1A O 0.5589(4) 0.2854(3) 0.2929(3) 0.0482(9) Uani 0.485(3) 1 d . . P B 2
C7A C 0.4158(7) 0.6537(5) 0.2767(6) 0.0626(17) Uani 0.485(3) 1 d . . P B 2
H7AA H 0.351675 0.703589 0.255754 0.075 Uiso 0.485(3) 1 calc R U P B 2
H7AB H 0.487552 0.685975 0.342758 0.075 Uiso 0.485(3) 1 calc R U P B 2
Cl1 Cl 0.8323(3) 0.4598(2) 0.5088(2) 0.0914(8) Uani 0.764(5) 1 d . . P A 1
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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 '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
S2 Ni1 S6 176.82(2) . . ?
S1 Ni1 S6 87.853(19) . . ?
S1 Ni1 S2 93.015(19) . . ?
S7 Ni1 S6 93.176(19) . . ?
S7 Ni1 S2 86.014(18) . . ?
S7 Ni1 S1 178.52(2) . . ?
C18 S6 Ni1 101.80(6) . . ?
C16 S2 Ni1 102.33(7) . . ?
C15 S1 Ni1 102.34(6) . . ?
C19 S7 Ni1 102.23(6) . . ?
C20 S8 C18 97.31(9) . . ?
C20 S9 C19 97.47(9) . . ?
C17 S4 C16 97.56(9) . . ?
C17 S3 C15 97.50(9) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
S6 C18 S8 122.78(11) . . ?
C19 C18 S6 121.27(14) . . ?
C19 C18 S8 115.94(14) . . ?
S7 C19 S9 122.50(11) . . ?
C18 C19 S7 121.32(14) . . ?
C18 C19 S9 116.18(14) . . ?
S1 C15 S3 123.11(11) . . ?
C16 C15 S1 121.25(14) . . ?
C16 C15 S3 115.64(14) . . ?
S3 C17 S4 113.12(11) . . ?
S5 C17 S4 123.20(12) . . ?
S5 C17 S3 123.68(12) . . ?
S9 C20 S8 113.05(10) . . ?
S10 C20 S8 123.37(11) . . ?
S10 C20 S9 123.57(11) . . ?
S2 C16 S4 122.86(11) . . ?
C15 C16 S2 121.03(14) . . ?
C15 C16 S4 116.11(14) . . ?
C11 O4 C10 120.6(4) . . ?
C5 O1 C4 112.5(8) . . ?
C8 O3 C9 113.3(5) . . ?
C14 O6 C3 117.8(3) . . ?
N1 C1 H1AA 109.0 . . ?
N1 C1 H1AB 109.0 . . ?
N1 C1 H1BC 109.7 . . ?
N1 C1 H1BD 109.7 . . ?
N1 C1 C2 113.11(18) . . ?
H1AA C1 H1AB 107.8 . . ?
H1BC C1 H1BD 108.2 . . ?
C2 C1 H1AA 109.0 . . ?
C2 C1 H1AB 109.0 . . ?
C2A C1 N1 109.8(4) . . ?
C2A C1 H1BC 109.7 . . ?
C2A C1 H1BD 109.7 . . ?
O6 C3 H3AA 107.9 . . ?
O6 C3 H3AB 107.9 . . ?
H3AA C3 H3AB 107.2 . . ?
H3BC C3 H3BD 107.5 . . ?
C4 C3 O6 117.7(3) . . ?
C4 C3 H3AA 107.9 . . ?
C4 C3 H3AB 107.9 . . ?
C14A C3 H3BC 108.4 . . ?
C14A C3 H3BD 108.4 . . ?
C14A C3 O1A 115.5(3) . . ?
O1A C3 H3BC 108.4 . . ?
O1A C3 H3BD 108.4 . . ?
C13 O5 C12 113.4(5) . . ?
C6 O2 C7 111.3(5) . . ?
O3 C9 H9A 109.7 . . ?
O3 C9 H9B 109.7 . . ?
O3 C9 C10 109.7(6) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
O1 C5 H5A 110.0 . . ?
O1 C5 H5B 110.0 . . ?
O1 C5 C6 108.4(12) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
O5 C13 H13A 110.2 . . ?
O5 C13 H13B 110.2 . . ?
O5 C13 C14 107.6(4) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
O6 C14 C13 108.8(5) . . ?
O6 C14 H14A 109.9 . . ?
O6 C14 H14B 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O1 C4 H4A 109.3 . . ?
O1 C4 H4B 109.3 . . ?
C3 C4 O1 111.7(5) . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
O2 C7 H7A 109.9 . . ?
O2 C7 H7B 109.9 . . ?
O2 C7 C8 109.1(5) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 Cl1 112.9(2) . . ?
H2A C2 H2B 107.8 . . ?
Cl1 C2 H2A 109.0 . . ?
Cl1 C2 H2B 109.0 . . ?
O5 C12 H12A 109.0 . . ?
O5 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C11 C12 O5 112.9(5) . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
O2 C6 C5 108.8(9) . . ?
O2 C6 H6A 109.9 . . ?
O2 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
Cl1A C2A H2AA 107.3 . . ?
Cl1A C2A H2AB 107.3 . . ?
C1 C2A Cl1A 120.0(6) . . ?
C1 C2A H2AA 107.3 . . ?
C1 C2A H2AB 107.3 . . ?
H2AA C2A H2AB 106.9 . . ?
O3 C8 C7 110.0(6) . . ?
O3 C8 H8A 109.7 . . ?
O3 C8 H8B 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O4 C10 C9 110.0(6) . . ?
O4 C10 H10A 109.7 . . ?
O4 C10 H10B 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C11 O5A C12A 122.0(4) . . ?
C10A O4A C9A 110.8(6) . . ?
O4A C10A H10C 108.5 . . ?
O4A C10A H10D 108.5 . . ?
H10C C10A H10D 107.5 . . ?
C11 C10A O4A 114.9(5) . . ?
C11 C10A H10C 108.5 . . ?
C11 C10A H10D 108.5 . . ?
O4A C9A H9AA 110.0 . . ?
O4A C9A H9AB 110.0 . . ?
O4A C9A C8A 108.5(6) . . ?
H9AA C9A H9AB 108.4 . . ?
C8A C9A H9AA 110.0 . . ?
C8A C9A H9AB 110.0 . . ?
O4 C11 H11A 107.5 . . ?
O4 C11 H11B 107.5 . . ?
C12 C11 O4 119.3(3) . . ?
C12 C11 H11A 107.5 . . ?
C12 C11 H11B 107.5 . . ?
O5A C11 H11C 107.7 . . ?
O5A C11 H11D 107.7 . . ?
C10A C11 O5A 118.6(3) . . ?
C10A C11 H11C 107.7 . . ?
C10A C11 H11D 107.7 . . ?
H11C C11 H11D 107.1 . . ?
H11A C11 H11B 107.0 . . ?
C9A C8A H8AA 109.8 . . ?
C9A C8A H8AB 109.8 . . ?
H8AA C8A H8AB 108.2 . . ?
O3A C8A C9A 109.4(6) . . ?
O3A C8A H8AA 109.8 . . ?
O3A C8A H8AB 109.8 . . ?
C8A O3A C7A 111.7(5) . . ?
O5A C12A H12C 109.9 . . ?
O5A C12A H12D 109.9 . . ?
O5A C12A C13A 109.1(6) . . ?
H12C C12A H12D 108.3 . . ?
C13A C12A H12C 109.9 . . ?
C13A C12A H12D 109.9 . . ?
C12A C13A H13C 109.9 . . ?
C12A C13A H13D 109.9 . . ?
H13C C13A H13D 108.3 . . ?
O6A C13A C12A 108.8(5) . . ?
O6A C13A H13C 109.9 . . ?
O6A C13A H13D 109.9 . . ?
H6AA C6A H6AB 108.2 . . ?
O2A C6A H6AA 109.7 . . ?
O2A C6A H6AB 109.7 . . ?
O2A C6A C7A 109.9(5) . . ?
C7A C6A H6AA 109.7 . . ?
C7A C6A H6AB 109.7 . . ?
C13A O6A C14A 111.5(5) . . ?
C5A O2A C6A 112.0(8) . . ?
C3 C14A O6A 113.6(4) . . ?
C3 C14A H14C 108.9 . . ?
C3 C14A H14D 108.9 . . ?
O6A C14A H14C 108.9 . . ?
O6A C14A H14D 108.9 . . ?
H14C C14A H14D 107.7 . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A H4AA 109.6 . . ?
C5A C4A H4AB 109.6 . . ?
O1A C4A H4AA 109.6 . . ?
O1A C4A H4AB 109.6 . . ?
O1A C4A C5A 110.2(9) . . ?
O2A C5A C4A 110.3(13) . . ?
O2A C5A H5AA 109.6 . . ?
O2A C5A H5AB 109.6 . . ?
C4A C5A H5AA 109.6 . . ?
C4A C5A H5AB 109.6 . . ?
H5AA C5A H5AB 108.1 . . ?
C4A O1A C3 118.0(4) . . ?
O3A C7A C6A 107.4(5) . . ?
O3A C7A H7AA 110.2 . . ?
O3A C7A H7AB 110.2 . . ?
C6A C7A H7AA 110.2 . . ?
C6A C7A H7AB 110.2 . . ?
H7AA C7A H7AB 108.5 . . ?
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
Ni1 S6 2.1698(5) . ?
Ni1 S2 2.1620(5) . ?
Ni1 S1 2.1618(5) . ?
Ni1 S7 2.1603(5) . ?
S6 C18 1.7235(18) . ?
S2 C16 1.7127(18) . ?
S1 C15 1.7098(19) . ?
S7 C19 1.7173(18) . ?
S8 C18 1.7461(18) . ?
S8 C20 1.7355(19) . ?
S9 C19 1.7421(18) . ?
S9 C20 1.7298(19) . ?
S4 C17 1.732(2) . ?
S4 C16 1.7400(19) . ?
S3 C15 1.7481(18) . ?
S3 C17 1.731(2) . ?
S10 C20 1.6483(19) . ?
S5 C17 1.6482(19) . ?
Cl1A C2A 1.967(11) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.487(2) . ?
C18 C19 1.358(3) . ?
C15 C16 1.367(3) . ?
O4 C10 1.427(6) . ?
O4 C11 1.397(5) . ?
O1 C5 1.392(19) . ?
O1 C4 1.428(6) . ?
O3 C9 1.415(10) . ?
O3 C8 1.401(7) . ?
O6 C3 1.426(4) . ?
O6 C14 1.421(6) . ?
C1 H1AA 0.9700 . ?
C1 H1AB 0.9700 . ?
C1 H1BC 0.9700 . ?
C1 H1BD 0.9700 . ?
C1 C2 1.499(3) . ?
C1 C2A 1.394(8) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4 1.351(6) . ?
C3 C14A 1.354(6) . ?
C3 O1A 1.451(5) . ?
O5 C13 1.424(7) . ?
O5 C12 1.425(6) . ?
O2 C7 1.432(7) . ?
O2 C6 1.420(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.475(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.529(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.498(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.493(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 Cl1 1.661(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.335(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O5A C11 1.406(5) . ?
O5A C12A 1.409(7) . ?
O4A C10A 1.416(7) . ?
O4A C9A 1.430(12) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C11 1.327(7) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C8A 1.485(11) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A O3A 1.431(6) . ?
O3A C7A 1.430(7) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.484(9) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A O6A 1.419(7) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A O2A 1.411(7) . ?
C6A C7A 1.515(9) . ?
O6A C14A 1.433(6) . ?
O2A C5A 1.386(19) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.513(17) . ?
C4A O1A 1.409(7) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S6 C18 S8 177.07(9) . . . . ?
Ni1 S6 C18 C19 -3.76(17) . . . . ?
Ni1 S2 C16 S4 -177.33(10) . . . . ?
Ni1 S2 C16 C15 2.06(17) . . . . ?
Ni1 S1 C15 S3 -179.80(10) . . . . ?
Ni1 S1 C15 C16 0.41(17) . . . . ?
Ni1 S7 C19 S9 -177.74(10) . . . . ?
Ni1 S7 C19 C18 2.34(17) . . . . ?
S6 C18 C19 S7 1.0(2) . . . . ?
S6 C18 C19 S9 -178.90(10) . . . . ?
S1 C15 C16 S2 -1.8(2) . . . . ?
S1 C15 C16 S4 177.65(9) . . . . ?
S8 C18 C19 S7 -179.75(9) . . . . ?
S8 C18 C19 S9 0.3(2) . . . . ?
S3 C15 C16 S2 178.43(9) . . . . ?
S3 C15 C16 S4 -2.1(2) . . . . ?
N1 C1 C2 Cl1 70.6(3) . . . . ?
N1 C1 C2A Cl1A -77.2(7) . . . . ?
C18 S8 C20 S9 2.01(12) . . . . ?
C18 S8 C20 S10 -177.77(13) . . . . ?
C19 S9 C20 S8 -1.87(12) . . . . ?
C19 S9 C20 S10 177.91(13) . . . . ?
C15 S3 C17 S4 -1.94(12) . . . . ?
C15 S3 C17 S5 177.63(13) . . . . ?
C17 S4 C16 S2 -179.91(12) . . . . ?
C17 S4 C16 C15 0.68(17) . . . . ?
C17 S3 C15 S1 -177.32(12) . . . . ?
C17 S3 C15 C16 2.48(16) . . . . ?
C20 S8 C18 S6 177.78(12) . . . . ?
C20 S8 C18 C19 -1.43(16) . . . . ?
C20 S9 C19 S7 -178.98(12) . . . . ?
C20 S9 C19 C18 0.95(16) . . . . ?
C16 S4 C17 S3 1.02(12) . . . . ?
C16 S4 C17 S5 -178.55(13) . . . . ?
O1 C5 C6 O2 -62.3(12) . . . . ?
O3 C9 C10 O4 -65.4(6) . . . . ?
O6 C3 C4 O1 53.6(5) . . . . ?
C3 O6 C14 C13 -171.9(3) . . . . ?
O5 C13 C14 O6 -66.6(5) . . . . ?
O5 C12 C11 O4 48.7(5) . . . . ?
O2 C7 C8 O3 62.4(6) . . . . ?
C9 O3 C8 C7 168.5(5) . . . . ?
C5 O1 C4 C3 177.0(9) . . . . ?
C13 O5 C12 C11 -176.0(4) . . . . ?
C14 O6 C3 C4 -177.0(4) . . . . ?
C4 O1 C5 C6 -177.4(8) . . . . ?
C7 O2 C6 C5 -177.8(8) . . . . ?
C12 O5 C13 C14 -173.4(4) . . . . ?
C6 O2 C7 C8 -172.1(5) . . . . ?
C8 O3 C9 C10 -179.2(5) . . . . ?
C10 O4 C11 C12 -165.8(4) . . . . ?
O5A C12A C13A O6A -65.0(6) . . . . ?
O4A C10A C11 O5A 50.2(6) . . . . ?
O4A C9A C8A O3A -63.6(7) . . . . ?
C10A O4A C9A C8A -176.3(5) . . . . ?
C9A O4A C10A C11 -169.9(5) . . . . ?
C9A C8A O3A C7A -179.2(6) . . . . ?
C11 O4 C10 C9 -168.4(4) . . . . ?
C11 O5A C12A C13A -163.0(4) . . . . ?
C8A O3A C7A C6A 167.8(5) . . . . ?
C12A O5A C11 C10A -174.2(4) . . . . ?
C12A C13A O6A C14A 173.1(5) . . . . ?
C13A O6A C14A C3 179.9(4) . . . . ?
C6A O2A C5A C4A 178.6(8) . . . . ?
O2A C6A C7A O3A 62.2(6) . . . . ?
C14A C3 O1A C4A -176.1(4) . . . . ?
C5A C4A O1A C3 -169.9(8) . . . . ?
O1A C3 C14A O6A 55.5(5) . . . . ?
O1A C4A C5A O2A -64.9(13) . . . . ?
C7A C6A O2A C5A -171.1(9) . . . . ?
