#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:14:42 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265974 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242456.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_7242456
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     dual
_audit_creation_date             2020-12-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-12-31 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.864(2)
_cell_angle_beta                 109.988(2)
_cell_angle_gamma                95.958(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3571(2)
_cell_length_b                   12.3603(2)
_cell_length_c                   12.9511(3)
_cell_measurement_reflns_used    15146
_cell_measurement_temperature    373
_cell_measurement_theta_max      28.1780
_cell_measurement_theta_min      1.6920
_cell_volume                     1696.81(6)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      373
_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      0.00  92.00   0.50    0.24    --   21.85  35.00 -65.00  184
  2  ω     79.00 104.00   0.50    0.24    --   21.85 178.00  60.00   50
  3  ω     50.00  75.00   0.50    0.24    --   21.85 178.00  60.00   50
  4  ω    -25.00  97.00   0.50    0.24    --   21.85  19.00  90.00  244
  5  ω   -101.00 -30.00   0.50    0.24    --  -21.77 -35.00 137.00  142
  6  ω    -18.00  37.00   0.50    0.24    --  -21.77 -99.00   0.00  110
  7  ω    -17.00  37.00   0.50    0.24    --  -21.77 -99.00 -60.00  108
  8  ω    -18.00  37.00   0.50    0.24    --  -21.77 -99.00-120.00  110
  9  ω    -96.00  20.00   0.50    0.24    --  -21.77 -57.00 120.00  232
 10  ω    -67.00  40.00   0.50    0.24    --   21.85 -35.00 137.00  214
 11  ω     67.00 102.00   0.50    0.24    --   21.85-178.00 120.00   70
 12  ω    -68.00  43.00   0.50    0.24    --   21.85 -37.00  60.00  222
 13  ω    -10.00  60.00   0.50    0.24    --  -21.77  19.00  60.00  140
 14  ω    -39.00  57.00   0.50    0.24    --  -21.77  35.00 -65.00  192
 15  ω    -66.00 -41.00   0.50    0.24    --  -21.77 178.00 150.00   50
 16  ω   -123.00 -89.00   0.50    0.24    --  -21.77 178.00 150.00   68
 17  ω   -121.00 -53.00   0.50    0.24    --  -21.77 178.00  60.00  136
;
_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      -0.0534493000
_diffrn_orient_matrix_UB_12      0.0209938000
_diffrn_orient_matrix_UB_13      0.0055715000
_diffrn_orient_matrix_UB_21      0.0349883000
_diffrn_orient_matrix_UB_22      0.0155839000
_diffrn_orient_matrix_UB_23      0.0559492000
_diffrn_orient_matrix_UB_31      0.0198953000
_diffrn_orient_matrix_UB_32      0.0515280000
_diffrn_orient_matrix_UB_33      -0.0156501000
_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  0.0561
_diffrn_reflns_av_unetI/netI     0.0382
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33505
_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         29.130
_diffrn_reflns_theta_min         1.921
_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    1.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56827
_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    1.558
_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         0.414
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0398
_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)+(0.0851P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5497
_reflns_number_total             8059
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00253h3.cif
_cod_data_source_block           373k-f2
_cod_depositor_comments
'Adding full bibliography for 7242434--7242480.cif.'
_cod_database_code               7242456
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_max   0.644
_shelx_estimated_absorpt_t_min   0.368
_reflns_odcompleteness_completeness 99.99
_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(H1bc,H1bd), C1(H1aa,H1ab), 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(H11a,H11b), C11(H11c,H11d), 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 2.136
_oxdiff_exptl_absorpt_empirical_full_min 0.588
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 0.84495(3) 0.88987(2) 0.51184(2) 0.06072(12) Uani 1 1 d . . . . .
S6 S 0.69178(6) 0.97493(5) 0.52351(5) 0.07388(18) Uani 1 1 d . . . . .
S2 S 1.00501(6) 0.81308(6) 0.50561(5) 0.07595(19) Uani 1 1 d . . . . .
S1 S 0.78858(7) 0.92700(5) 0.34026(6) 0.07562(19) Uani 1 1 d . . . . .
S7 S 0.89911(7) 0.84578(6) 0.68099(6) 0.0782(2) Uani 1 1 d . . . . .
S8 S 0.61288(7) 1.02422(5) 0.71955(6) 0.07449(19) Uani 1 1 d . . . . .
S9 S 0.80093(7) 0.90265(6) 0.86276(6) 0.0819(2) Uani 1 1 d . . . . .
S4 S 1.09869(7) 0.77273(6) 0.31723(6) 0.0824(2) Uani 1 1 d . . . . .
S3 S 0.90596(7) 0.88456(6) 0.16718(6) 0.0837(2) Uani 1 1 d . . . . .
S10 S 0.62510(9) 1.00217(7) 0.95114(7) 0.0961(3) Uani 1 1 d . . . . .
S5 S 1.08849(9) 0.78609(8) 0.08626(7) 0.1039(3) Uani 1 1 d . . . . .
Cl1A Cl 0.8225(8) 0.4510(5) 0.5221(5) 0.1008(12) Uani 0.362(8) 1 d . . P A 2
N1 N 0.6675(2) 0.50269(14) 0.25752(17) 0.0719(5) Uani 1 1 d . . . . .
H1A H 0.656252 0.522278 0.189266 0.086 Uiso 1 1 calc R U . . .
H1B H 0.595129 0.501796 0.270159 0.086 Uiso 1 1 calc R U . . .
H1C H 0.692734 0.436560 0.265513 0.086 Uiso 1 1 calc R U . . .
C18 C 0.7080(2) 0.96469(17) 0.6594(2) 0.0621(5) Uani 1 1 d . . . . .
C19 C 0.7981(2) 0.90831(18) 0.7274(2) 0.0663(6) Uani 1 1 d . . . . .
C15 C 0.9017(2) 0.87569(17) 0.30033(19) 0.0653(6) Uani 1 1 d . . . . .
C17 C 1.0330(3) 0.8124(2) 0.1852(2) 0.0756(6) Uani 1 1 d . . . . .
C20 C 0.6772(2) 0.97790(18) 0.8502(2) 0.0708(6) Uani 1 1 d . . . . .
C16 C 0.9946(2) 0.82481(17) 0.3718(2) 0.0655(6) Uani 1 1 d . . . . .
O4 O 0.7035(7) 0.6183(5) 0.0804(6) 0.0913(17) Uani 0.513(7) 1 d . . P B 1
O1 O 0.5122(7) 0.3210(5) 0.3197(7) 0.1032(19) Uani 0.513(7) 1 d . . P B 1
O3 O 0.4935(6) 0.6524(5) 0.1419(7) 0.0953(17) Uani 0.513(7) 1 d . . P B 1
O6 O 0.7206(4) 0.2823(4) 0.2646(5) 0.0829(14) Uani 0.513(7) 1 d . . P B 1
C1 C 0.7643(4) 0.5814(2) 0.3366(3) 0.1051(10) Uani 1 1 d . . . . .
H1BC H 0.801108 0.631988 0.296382 0.126 Uiso 0.362(8) 1 calc R U P A 2
H1BD H 0.724342 0.622989 0.376714 0.126 Uiso 0.362(8) 1 calc R U P A 2
H1AA H 0.846353 0.569889 0.333851 0.126 Uiso 0.638(8) 1 calc R U P A 1
H1AB H 0.748447 0.654591 0.314017 0.126 Uiso 0.638(8) 1 calc R U P A 1
C3 C 0.6478(4) 0.2043(3) 0.3037(5) 0.1270(15) Uani 1 1 d . . . . .
H3AA H 0.584753 0.164317 0.240469 0.152 Uiso 0.513(7) 1 calc R U P B 1
H3AB H 0.702784 0.152778 0.344349 0.152 Uiso 0.513(7) 1 calc R U P B 1
H3BC H 0.714095 0.214892 0.375196 0.152 Uiso 0.487(7) 1 calc R U P B 2
H3BD H 0.601349 0.133252 0.300951 0.152 Uiso 0.487(7) 1 calc R U P B 2
O5 O 0.7884(7) 0.4146(6) 0.1177(5) 0.1014(18) Uani 0.513(7) 1 d . . P B 1
O2 O 0.4320(8) 0.5285(7) 0.2983(7) 0.116(2) Uani 0.513(7) 1 d . . P B 1
C9 C 0.5414(18) 0.7295(16) 0.085(2) 0.134(8) Uani 0.513(7) 1 d . . P B 1
H9A H 0.603196 0.782199 0.137253 0.161 Uiso 0.513(7) 1 calc R U P B 1
H9B H 0.473597 0.767999 0.039584 0.161 Uiso 0.513(7) 1 calc R U P B 1
C5 C 0.4419(17) 0.3503(19) 0.375(2) 0.106(5) Uani 0.513(7) 1 d . . P B 1
H5A H 0.495764 0.383341 0.446104 0.128 Uiso 0.513(7) 1 calc R U P B 1
H5B H 0.392479 0.286262 0.387495 0.128 Uiso 0.513(7) 1 calc R U P B 1
C13 C 0.8628(14) 0.3377(11) 0.1700(15) 0.104(3) Uani 0.513(7) 1 d . . P B 1
H13A H 0.925919 0.369241 0.238017 0.125 Uiso 0.513(7) 1 calc R U P B 1
H13B H 0.905635 0.310443 0.123563 0.125 Uiso 0.513(7) 1 calc R U P B 1
C14 C 0.7781(7) 0.2457(8) 0.1942(7) 0.087(2) Uani 0.513(7) 1 d . . P B 1
H14A H 0.713986 0.216141 0.125875 0.105 Uiso 0.513(7) 1 calc R U P B 1
H14B H 0.827775 0.187915 0.227327 0.105 Uiso 0.513(7) 1 calc R U P B 1
C4 C 0.5886(8) 0.2416(5) 0.3681(9) 0.104(2) Uani 0.513(7) 1 d . . P B 1
H4A H 0.650994 0.271826 0.436980 0.125 Uiso 0.513(7) 1 calc R U P B 1
H4B H 0.537341 0.181280 0.384575 0.125 Uiso 0.513(7) 1 calc R U P B 1
C7 C 0.3596(15) 0.6024(14) 0.2470(16) 0.124(4) Uani 0.513(7) 1 d . . P B 1
H7A H 0.319666 0.631596 0.294965 0.149 Uiso 0.513(7) 1 calc R U P B 1
H7B H 0.293852 0.568730 0.181655 0.149 Uiso 0.513(7) 1 calc R U P B 1
C2 C 0.7677(6) 0.5734(4) 0.4509(5) 0.109(2) Uani 0.638(8) 1 d . . P A 1
H2A H 0.682173 0.569013 0.451640 0.130 Uiso 0.638(8) 1 calc R U P A 1
H2B H 0.814304 0.639124 0.493416 0.130 Uiso 0.638(8) 1 calc R U P A 1
C12 C 0.8590(12) 0.5051(9) 0.0852(9) 0.124(3) Uani 0.513(7) 1 d . . P B 1
H12A H 0.922326 0.541946 0.150218 0.149 Uiso 0.513(7) 1 calc R U P B 1
H12B H 0.902018 0.477175 0.039126 0.149 Uiso 0.513(7) 1 calc R U P B 1
C6 C 0.3548(12) 0.4299(12) 0.3137(10) 0.118(3) Uani 0.513(7) 1 d . . P B 1
H6A H 0.299957 0.397208 0.242790 0.142 Uiso 0.513(7) 1 calc R U P B 1
H6B H 0.302629 0.449411 0.355195 0.142 Uiso 0.513(7) 1 calc R U P B 1
C2A C 0.8598(9) 0.5308(8) 0.4113(8) 0.108(4) Uani 0.362(8) 1 d . . P A 2
H2AA H 0.929208 0.586629 0.447512 0.130 Uiso 0.362(8) 1 calc R U P A 2
H2AB H 0.890115 0.481689 0.369516 0.130 Uiso 0.362(8) 1 calc R U P A 2
C8 C 0.4384(9) 0.6948(9) 0.2146(12) 0.115(3) Uani 0.513(7) 1 d . . P B 1
H8A H 0.385212 0.749655 0.178987 0.138 Uiso 0.513(7) 1 calc R U P B 1
H8B H 0.504033 0.728935 0.279905 0.138 Uiso 0.513(7) 1 calc R U P B 1
C10 C 0.5983(12) 0.6800(8) 0.0181(10) 0.108(3) Uani 0.513(7) 1 d . . P B 1
H10A H 0.630167 0.735948 -0.020445 0.129 Uiso 0.513(7) 1 calc R U P B 1
H10B H 0.534681 0.630765 -0.036619 0.129 Uiso 0.513(7) 1 calc R U P B 1
O5A O 0.7759(6) 0.4738(7) 0.0817(6) 0.1016(18) Uani 0.487(7) 1 d . . P B 2
O4A O 0.6457(10) 0.6541(6) 0.0882(6) 0.100(2) Uani 0.487(7) 1 d . . P B 2
C10A C 0.6927(14) 0.6344(9) 0.0063(11) 0.125(4) Uani 0.487(7) 1 d . . P B 2
H10C H 0.624381 0.599500 -0.056667 0.150 Uiso 0.487(7) 1 calc R U P B 2
H10D H 0.721466 0.703878 -0.016043 0.150 Uiso 0.487(7) 1 calc R U P B 2
C9A C 0.548(2) 0.7082(17) 0.063(2) 0.153(10) Uani 0.487(7) 1 d . . P B 2
H9AA H 0.482976 0.668913 -0.000220 0.183 Uiso 0.487(7) 1 calc R U P B 2
H9AB H 0.571756 0.777664 0.037413 0.183 Uiso 0.487(7) 1 calc R U P B 2
C11 C 0.7830(7) 0.5756(4) 0.0304(5) 0.156(2) Uani 1 1 d . . . . .
H11A H 0.729935 0.540400 -0.039935 0.188 Uiso 0.513(7) 1 calc R U P B 1
H11B H 0.834827 0.636385 0.015310 0.188 Uiso 0.513(7) 1 calc R U P B 1
H11C H 0.857465 0.620415 0.078316 0.188 Uiso 0.487(7) 1 calc R U P B 2
H11D H 0.798326 0.559870 -0.037168 0.188 Uiso 0.487(7) 1 calc R U P B 2
C8A C 0.4907(13) 0.7300(9) 0.1387(10) 0.118(4) Uani 0.487(7) 1 d . . P B 2
H8AA H 0.415307 0.764607 0.103147 0.141 Uiso 0.487(7) 1 calc R U P B 2
H8AB H 0.547986 0.779851 0.197029 0.141 Uiso 0.487(7) 1 calc R U P B 2
O3A O 0.4584(8) 0.6328(6) 0.1840(6) 0.0967(18) Uani 0.487(7) 1 d . . P B 2
C12A C 0.8754(11) 0.4067(13) 0.1225(9) 0.135(5) Uani 0.487(7) 1 d . . P B 2
H12C H 0.935830 0.438813 0.191514 0.162 Uiso 0.487(7) 1 calc R U P B 2
H12D H 0.918903 0.401284 0.070236 0.162 Uiso 0.487(7) 1 calc R U P B 2
C13A C 0.8208(14) 0.2959(12) 0.1396(15) 0.106(4) Uani 0.487(7) 1 d . . P B 2
H13C H 0.759005 0.264462 0.070929 0.127 Uiso 0.487(7) 1 calc R U P B 2
H13D H 0.886954 0.248594 0.164029 0.127 Uiso 0.487(7) 1 calc R U P B 2
C6A C 0.3568(15) 0.5383(17) 0.2984(12) 0.140(6) Uani 0.487(7) 1 d . . P B 2
H6AA H 0.320655 0.546772 0.355516 0.168 Uiso 0.487(7) 1 calc R U P B 2
H6AB H 0.290754 0.505186 0.232899 0.168 Uiso 0.487(7) 1 calc R U P B 2
O6A O 0.7646(7) 0.3046(5) 0.2174(5) 0.0924(18) Uani 0.487(7) 1 d . . P B 2
O2A O 0.4519(8) 0.4731(7) 0.3323(6) 0.107(2) Uani 0.487(7) 1 d . . P B 2
C14A C 0.7012(9) 0.2031(7) 0.2276(8) 0.102(2) Uani 0.487(7) 1 d . . P B 2
H14C H 0.636705 0.180034 0.157234 0.123 Uiso 0.487(7) 1 calc R U P B 2
H14D H 0.760964 0.149673 0.245102 0.123 Uiso 0.487(7) 1 calc R U P B 2
C4A C 0.5070(13) 0.2976(10) 0.3774(11) 0.118(4) Uani 0.487(7) 1 d . . P B 2
H4AA H 0.571315 0.328796 0.444873 0.142 Uiso 0.487(7) 1 calc R U P B 2
H4AB H 0.474703 0.225842 0.391941 0.142 Uiso 0.487(7) 1 calc R U P B 2
C5A C 0.4004(19) 0.3691(17) 0.3428(19) 0.115(7) Uani 0.487(7) 1 d . . P B 2
H5AA H 0.337584 0.340917 0.273301 0.137 Uiso 0.487(7) 1 calc R U P B 2
H5AB H 0.360024 0.370295 0.397774 0.137 Uiso 0.487(7) 1 calc R U P B 2
O1A O 0.5611(7) 0.2877(6) 0.2954(5) 0.0945(18) Uani 0.487(7) 1 d . . P B 2
C7A C 0.4118(17) 0.6535(14) 0.2727(14) 0.121(4) Uani 0.487(7) 1 d . . P B 2
H7AA H 0.346457 0.701765 0.250365 0.145 Uiso 0.487(7) 1 calc R U P B 2
H7AB H 0.479587 0.686607 0.337079 0.145 Uiso 0.487(7) 1 calc R U P B 2
Cl1 Cl 0.8316(6) 0.4696(4) 0.5085(4) 0.1649(19) Uani 0.638(8) 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 176.67(3) . . ?
S2 Ni1 S1 92.92(3) . . ?
S1 Ni1 S6 88.06(2) . . ?
S7 Ni1 S6 92.94(2) . . ?
S7 Ni1 S2 86.21(2) . . ?
S7 Ni1 S1 177.64(3) . . ?
C18 S6 Ni1 102.10(8) . . ?
C16 S2 Ni1 102.48(9) . . ?
C15 S1 Ni1 102.11(9) . . ?
C19 S7 Ni1 102.34(8) . . ?
C20 S8 C18 97.74(11) . . ?
C20 S9 C19 97.79(12) . . ?
C17 S4 C16 97.68(13) . . ?
C17 S3 C15 97.27(13) . . ?
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 123.17(14) . . ?
C19 C18 S6 120.98(18) . . ?
C19 C18 S8 115.85(18) . . ?
S7 C19 S9 122.76(14) . . ?
C18 C19 S7 121.50(18) . . ?
C18 C19 S9 115.73(18) . . ?
S1 C15 S3 122.88(15) . . ?
C16 C15 S1 121.37(19) . . ?
C16 C15 S3 115.75(19) . . ?
S4 C17 S3 113.41(14) . . ?
S5 C17 S4 123.06(17) . . ?
S5 C17 S3 123.52(18) . . ?
S9 C20 S8 112.84(13) . . ?
S10 C20 S8 123.49(15) . . ?
S10 C20 S9 123.67(16) . . ?
S2 C16 S4 123.11(15) . . ?
C15 C16 S2 121.10(18) . . ?
C15 C16 S4 115.79(19) . . ?
C11 O4 C10 121.9(9) . . ?
C5 O1 C4 114.1(14) . . ?
C9 O3 C8 115.2(14) . . ?
C14 O6 C3 118.0(6) . . ?
N1 C1 H1BC 109.1 . . ?
N1 C1 H1BD 109.1 . . ?
N1 C1 H1AA 108.8 . . ?
N1 C1 H1AB 108.8 . . ?
H1BC C1 H1BD 107.8 . . ?
H1AA C1 H1AB 107.7 . . ?
C2 C1 N1 113.8(3) . . ?
C2 C1 H1AA 108.8 . . ?
C2 C1 H1AB 108.8 . . ?
C2A C1 N1 112.5(5) . . ?
C2A C1 H1BC 109.1 . . ?
C2A C1 H1BD 109.1 . . ?
O6 C3 H3AA 108.0 . . ?
O6 C3 H3AB 108.0 . . ?
H3AA C3 H3AB 107.2 . . ?
H3BC C3 H3BD 107.4 . . ?
C4 C3 O6 117.2(4) . . ?
C4 C3 H3AA 108.0 . . ?
C4 C3 H3AB 108.0 . . ?
C14A C3 H3BC 108.2 . . ?
C14A C3 H3BD 108.2 . . ?
C14A C3 O1A 116.3(5) . . ?
O1A C3 H3BC 108.2 . . ?
O1A C3 H3BD 108.2 . . ?
C13 O5 C12 112.7(10) . . ?
C7 O2 C6 111.0(11) . . ?
O3 C9 H9A 109.4 . . ?
O3 C9 H9B 109.4 . . ?
O3 C9 C10 111.1(16) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
O1 C5 H5A 109.4 . . ?
O1 C5 H5B 109.4 . . ?
O1 C5 C6 111.2(19) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
O5 C13 H13A 110.2 . . ?
O5 C13 H13B 110.2 . . ?
O5 C13 C14 107.7(10) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
O6 C14 C13 110.9(9) . . ?
O6 C14 H14A 109.5 . . ?
O6 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
O1 C4 H4A 109.1 . . ?
O1 C4 H4B 109.1 . . ?
C3 C4 O1 112.7(10) . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
O2 C7 H7A 109.6 . . ?
O2 C7 H7B 109.6 . . ?
O2 C7 C8 110.3(12) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 Cl1 113.0(4) . . ?
H2A C2 H2B 107.8 . . ?
Cl1 C2 H2A 109.0 . . ?
Cl1 C2 H2B 109.0 . . ?
O5 C12 H12A 109.4 . . ?
O5 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 O5 111.0(10) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
O2 C6 C5 108.7(15) . . ?
O2 C6 H6A 110.0 . . ?
O2 C6 H6B 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
Cl1A C2A H2AA 107.7 . . ?
Cl1A C2A H2AB 107.7 . . ?
C1 C2A Cl1A 118.6(7) . . ?
C1 C2A H2AA 107.7 . . ?
C1 C2A H2AB 107.7 . . ?
H2AA C2A H2AB 107.1 . . ?
O3 C8 C7 109.4(10) . . ?
O3 C8 H8A 109.8 . . ?
O3 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O4 C10 H10A 108.8 . . ?
O4 C10 H10B 108.8 . . ?
C9 C10 O4 113.6(14) . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12A O5A C11 126.4(10) . . ?
C9A O4A C10A 116.7(15) . . ?
O4A C10A H10C 108.3 . . ?
O4A C10A H10D 108.3 . . ?
H10C C10A H10D 107.4 . . ?
C11 C10A O4A 115.9(14) . . ?
C11 C10A H10C 108.3 . . ?
C11 C10A H10D 108.3 . . ?
O4A C9A H9AA 107.0 . . ?
O4A C9A H9AB 107.0 . . ?
O4A C9A C8A 121.3(16) . . ?
H9AA C9A H9AB 106.7 . . ?
C8A C9A H9AA 107.0 . . ?
C8A C9A H9AB 107.0 . . ?
O4 C11 H11A 107.8 . . ?
O4 C11 H11B 107.8 . . ?
C12 C11 O4 117.9(6) . . ?
C12 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
O5A C11 H11C 107.0 . . ?
O5A C11 H11D 107.0 . . ?
C10A C11 O5A 121.5(6) . . ?
C10A C11 H11C 107.0 . . ?
C10A C11 H11D 107.0 . . ?
H11A C11 H11B 107.2 . . ?
H11C C11 H11D 106.7 . . ?
C9A C8A H8AA 109.5 . . ?
C9A C8A H8AB 109.5 . . ?
C9A C8A O3A 110.6(13) . . ?
H8AA C8A H8AB 108.1 . . ?
O3A C8A H8AA 109.5 . . ?
O3A C8A H8AB 109.5 . . ?
C8A O3A C7A 112.2(12) . . ?
O5A C12A H12C 109.9 . . ?
O5A C12A H12D 109.9 . . ?
O5A C12A C13A 109.1(11) . . ?
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 109.1(10) . . ?
O6A C13A H13C 109.9 . . ?
O6A C13A H13D 109.9 . . ?
H6AA C6A H6AB 108.3 . . ?
O2A C6A H6AA 109.8 . . ?
O2A C6A H6AB 109.8 . . ?
O2A C6A C7A 109.2(13) . . ?
C7A C6A H6AA 109.8 . . ?
C7A C6A H6AB 109.8 . . ?
C13A O6A C14A 110.5(10) . . ?
C6A O2A C5A 108.7(12) . . ?
C3 C14A O6A 114.0(9) . . ?
C3 C14A H14C 108.8 . . ?
C3 C14A H14D 108.8 . . ?
O6A C14A H14C 108.8 . . ?
O6A C14A H14D 108.8 . . ?
H14C C14A H14D 107.6 . . ?
H4AA C4A H4AB 108.0 . . ?
C5A C4A H4AA 109.4 . . ?
C5A C4A H4AB 109.3 . . ?
O1A C4A H4AA 109.3 . . ?
O1A C4A H4AB 109.3 . . ?
O1A C4A C5A 111.4(14) . . ?
O2A C5A C4A 107.7(15) . . ?
O2A C5A H5AA 110.2 . . ?
O2A C5A H5AB 110.2 . . ?
C4A C5A H5AA 110.2 . . ?
C4A C5A H5AB 110.2 . . ?
H5AA C5A H5AB 108.5 . . ?
C4A O1A C3 119.1(8) . . ?
O3A C7A C6A 105.6(9) . . ?
O3A C7A H7AA 110.6 . . ?
O3A C7A H7AB 110.6 . . ?
C6A C7A H7AA 110.6 . . ?
C6A C7A H7AB 110.6 . . ?
H7AA C7A H7AB 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
Ni1 S6 2.1699(7) . ?
Ni1 S2 2.1606(7) . ?
Ni1 S1 2.1628(7) . ?
Ni1 S7 2.1584(7) . ?
S6 C18 1.714(2) . ?
S2 C16 1.706(3) . ?
S1 C15 1.712(2) . ?
S7 C19 1.708(2) . ?
S8 C18 1.743(2) . ?
S8 C20 1.730(3) . ?
S9 C19 1.745(2) . ?
S9 C20 1.728(3) . ?
S4 C17 1.718(3) . ?
S4 C16 1.740(2) . ?
S3 C15 1.747(2) . ?
S3 C17 1.725(3) . ?
S10 C20 1.644(2) . ?
S5 C17 1.651(3) . ?
Cl1A C2A 1.893(11) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.477(4) . ?
C18 C19 1.363(3) . ?
C15 C16 1.361(3) . ?
O4 C10 1.485(15) . ?
O4 C11 1.415(10) . ?
O1 C5 1.31(2) . ?
O1 C4 1.390(12) . ?
O3 C9 1.39(2) . ?
O3 C8 1.418(15) . ?
O6 C3 1.416(7) . ?
O6 C14 1.385(11) . ?
C1 H1BC 0.9700 . ?
C1 H1BD 0.9700 . ?
C1 H1AA 0.9700 . ?
C1 H1AB 0.9700 . ?
C1 C2 1.473(6) . ?
C1 C2A 1.396(9) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4 1.340(11) . ?
C3 C14A 1.323(11) . ?
C3 O1A 1.478(10) . ?
O5 C13 1.368(18) . ?
O5 C12 1.460(13) . ?
O2 C7 1.323(19) . ?
O2 C6 1.483(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.41(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.506(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.519(17) . ?
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 1.530(19) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 Cl1 1.608(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.328(13) . ?
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 1.440(10) . ?
O5A C12A 1.429(18) . ?
O4A C10A 1.370(15) . ?
O4A C9A 1.31(3) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C11 1.272(15) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C8A 1.39(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A O3A 1.414(14) . ?
O3A C7A 1.449(16) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.496(18) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A O6A 1.373(19) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A O2A 1.37(2) . ?
C6A C7A 1.58(2) . ?
O6A C14A 1.411(11) . ?
O2A C5A 1.38(2) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.52(2) . ?
C4A O1A 1.407(14) . ?
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 177.23(12) . . . . ?
Ni1 S6 C18 C19 -2.7(2) . . . . ?
Ni1 S2 C16 S4 -178.14(12) . . . . ?
Ni1 S2 C16 C15 1.3(2) . . . . ?
Ni1 S1 C15 S3 -178.86(12) . . . . ?
Ni1 S1 C15 C16 1.2(2) . . . . ?
Ni1 S7 C19 S9 -178.72(13) . . . . ?
Ni1 S7 C19 C18 2.4(2) . . . . ?
S6 C18 C19 S7 0.2(3) . . . . ?
S6 C18 C19 S9 -178.71(12) . . . . ?
S1 C15 C16 S2 -1.8(3) . . . . ?
S1 C15 C16 S4 177.67(11) . . . . ?
S8 C18 C19 S7 -179.73(12) . . . . ?
S8 C18 C19 S9 1.3(3) . . . . ?
S3 C15 C16 S2 178.29(12) . . . . ?
S3 C15 C16 S4 -2.3(3) . . . . ?
N1 C1 C2 Cl1 75.1(6) . . . . ?
N1 C1 C2A Cl1A -71.7(8) . . . . ?
C18 S8 C20 S9 1.81(15) . . . . ?
C18 S8 C20 S10 -177.71(16) . . . . ?
C19 S9 C20 S8 -1.24(16) . . . . ?
C19 S9 C20 S10 178.29(16) . . . . ?
C15 S3 C17 S4 -2.83(16) . . . . ?
C15 S3 C17 S5 178.48(17) . . . . ?
C17 S4 C16 S2 179.67(15) . . . . ?
C17 S4 C16 C15 0.2(2) . . . . ?
C17 S3 C15 S1 -176.84(15) . . . . ?
C17 S3 C15 C16 3.1(2) . . . . ?
C20 S8 C18 S6 178.13(15) . . . . ?
C20 S8 C18 C19 -1.9(2) . . . . ?
C20 S9 C19 S7 -178.96(15) . . . . ?
C20 S9 C19 C18 0.0(2) . . . . ?
C16 S4 C17 S3 1.87(16) . . . . ?
C16 S4 C17 S5 -179.44(16) . . . . ?
O1 C5 C6 O2 -60.7(19) . . . . ?
O3 C9 C10 O4 -58.9(17) . . . . ?
O6 C3 C4 O1 54.5(8) . . . . ?
C3 O6 C14 C13 -174.1(8) . . . . ?
O5 C13 C14 O6 -62.6(12) . . . . ?
O5 C12 C11 O4 53.7(10) . . . . ?
O2 C7 C8 O3 61.0(14) . . . . ?
C9 O3 C8 C7 164.9(13) . . . . ?
C5 O1 C4 C3 172.6(12) . . . . ?
C13 O5 C12 C11 177.3(9) . . . . ?
C14 O6 C3 C4 -177.3(6) . . . . ?
C4 O1 C5 C6 -175.7(12) . . . . ?
C7 O2 C6 C5 -178.4(15) . . . . ?
C12 O5 C13 C14 -177.1(9) . . . . ?
C6 O2 C7 C8 -170.5(10) . . . . ?
C8 O3 C9 C10 177.8(12) . . . . ?
C10 O4 C11 C12 -167.8(8) . . . . ?
O5A C12A C13A O6A -62.2(13) . . . . ?
O4A C10A C11 O5A 49.0(12) . . . . ?
O4A C9A C8A O3A -54(2) . . . . ?
C10A O4A C9A C8A 178.4(15) . . . . ?
C9A O4A C10A C11 -175.5(13) . . . . ?
C9A C8A O3A C7A 173.5(14) . . . . ?
C11 O4 C10 C9 -171.3(9) . . . . ?
C11 O5A C12A C13A -164.2(9) . . . . ?
C8A O3A C7A C6A 169.7(11) . . . . ?
C12A O5A C11 C10A -173.2(10) . . . . ?
C12A C13A O6A C14A 174.2(10) . . . . ?
C13A O6A C14A C3 178.0(9) . . . . ?
C6A O2A C5A C4A 178.4(13) . . . . ?
O2A C6A C7A O3A 61.8(13) . . . . ?
C14A C3 O1A C4A -176.3(7) . . . . ?
C5A C4A O1A C3 -167.6(10) . . . . ?
O1A C3 C14A O6A 53.6(8) . . . . ?
O1A C4A C5A O2A -64.3(17) . . . . ?
C7A C6A O2A C5A -173.4(13) . . . . ?
