#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:14:42 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265974 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242457.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_7242457
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             2020-11-13
_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                91.103(2)
_cell_angle_beta                 110.634(2)
_cell_angle_gamma                96.375(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2803(3)
_cell_length_b                   12.3375(2)
_cell_length_c                   12.8611(3)
_cell_measurement_reflns_used    26461
_cell_measurement_temperature    273
_cell_measurement_theta_max      30.8120
_cell_measurement_theta_min      2.1050
_cell_volume                     1661.43(7)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273
_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 0.830
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  78.00   0.50    0.17    --    5.18  28.00-126.00   78
  2  ω    -28.00  19.00   0.50    0.17    --    5.18 -28.00-145.15   94
  3  ω    -69.00 -40.00   0.50    0.17    --    5.18 -28.00-145.15   58
  4  ω    -68.00  19.00   0.50    0.17    --    5.18 -28.00 -97.58  174
  5  ω    -66.00  19.00   0.50    0.17    --    5.18 -28.00 -48.73  170
  6  ω    -69.00  19.00   0.50    0.17    --    5.18 -28.00  -2.06  176
  7  ω    -68.00  19.00   0.50    0.17    --    5.18 -28.00  71.00  174
  8  ω    -70.00  18.00   0.50    0.17    --    5.18 -25.00 132.92  176
  9  ω    -78.00 -40.00   0.50    0.17    --   -5.03 -28.00  71.00   76
 10  ω    -39.00   5.00   0.50    0.17    --   -5.03 -37.00-150.00   88
 11  ω    -75.00 -42.00   0.50    0.17    --   -5.03 -37.00-150.00   66
 12  ω    -11.00  28.00   0.50    0.17    --   -5.03 -99.00 -60.00   78
 13  ω    -18.00  27.00   0.50    0.17    --   -5.03 -99.00-180.00   90
 14  ω      3.00  39.00   0.50    0.17    --    5.18 -99.00-150.00   72
 15  ω     -2.00  24.00   0.50    0.17    --   -5.03  28.00-126.00   52
 16  ω     39.00  65.00   0.50    0.17    --   -5.03  28.00-126.00   52
;
_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      -0.0017497000
_diffrn_orient_matrix_UB_12      -0.0190071000
_diffrn_orient_matrix_UB_13      -0.0529859000
_diffrn_orient_matrix_UB_21      0.0675837000
_diffrn_orient_matrix_UB_22      0.0100648000
_diffrn_orient_matrix_UB_23      0.0186456000
_diffrn_orient_matrix_UB_31      0.0040710000
_diffrn_orient_matrix_UB_32      -0.0538257000
_diffrn_orient_matrix_UB_33      0.0182058000
_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  0.0481
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49247
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.071
_diffrn_reflns_theta_min         2.074
_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    1.328
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64798
_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    1.592
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8848
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0389
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6557
_reflns_number_total             8848
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00253h3.cif
_cod_data_source_block           93k-f-2
_cod_depositor_comments
'Adding full bibliography for 7242434--7242480.cif.'
_cod_database_code               7242457
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNONiSBr
_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. Restrained distances
 O4-C12 \\sim O4A-C11
 with sigma of 0.04
 C7-C6 \\sim C6A-C5A
 with sigma of 0.04
 O3-C9 \\sim O3A-C8A
 with sigma of 0.02
 O1-C6 \\sim O1A-C5A
 with sigma of 0.04
 O5-C14 \\sim O5A-C13A
 with sigma of 0.04
 O6-C14 \\sim O6A-C13A
 with sigma of 0.02
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 C13-C12 \\sim C12A-C11
 with sigma of 0.04
 O6-C13 \\sim O6A-C12A
 with sigma of 0.04
 O5-C13 \\sim O5A-C12A
 with sigma of 0.02
 C5-C7 \\sim C4A-C6A
 with sigma of 0.04
 O5-C12 \\sim O5A-C11
 with sigma of 0.02
 O4-C9 \\sim O4A-C8A
 with sigma of 0.04
 O2-C5 \\sim O2A-C4A
 with sigma of 0.02
 O1-C5 \\sim O1A-C4A
 with sigma of 0.04
 O2-C6 \\sim O2A-C5A
 with sigma of 0.04
 O3-C10 \\sim O3A-C9A
 with sigma of 0.04
 C9-C10 \\sim C8A-C9A
 with sigma of 0.02
 O2-C7 \\sim O2A-C6A
 with sigma of 0.02
 C5-C6 \\sim C4A-C5A
 with sigma of 0.02
 O3-C7 \\sim O3A-C6A
 with sigma of 0.04
 C13-C14 \\sim C12A-C13A
 with sigma of 0.02
 O4-C10 \\sim O4A-C9A
 with sigma of 0.02
 C3-C14 \\sim C14A-C13A
 with sigma of 0.04
 O1-C3 \\sim O1A-C14A
 with sigma of 0.04
 C3-C5 \\sim C14A-C4A
 with sigma of 0.04
 O6-C3 \\sim O6A-C14A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6A \\sim C7A \\sim O3A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Others
 Sof(H1d)=Sof(H1e)=Sof(C2A)=Sof(H2Aa)=Sof(H2Ab)=1-FVAR(1)
 Sof(H00Z)=Sof(H)=Sof(C2)=Sof(H01E)=Sof(H01F)=FVAR(1)
 Sof(H3c)=Sof(H3d)=Sof(O5A)=Sof(O4A)=Sof(C10A)=Sof(H10c)=Sof(H10d)=Sof(C9A)=
 Sof(H9Aa)=Sof(H9Ab)=Sof(H11a)=Sof(H11b)=Sof(C8A)=Sof(H8Aa)=Sof(H8Ab)=Sof(O3A)=
 Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(C13A)=Sof(H13a)=Sof(H13b)=Sof(C6A)=Sof(H6Aa)=
 Sof(H6Ab)=Sof(O6A)=Sof(O2A)=Sof(C14A)=Sof(H14a)=Sof(H14b)=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(H00A)=Sof(H00B)=Sof(O5)=Sof(O2)=Sof(C9)=
 Sof(H00E)=Sof(H00F)=Sof(C5)=Sof(H00G)=Sof(H00H)=Sof(C13)=Sof(H00I)=Sof(H00J)=
 Sof(C14)=Sof(H00K)=Sof(H00L)=Sof(C4)=Sof(H00M)=Sof(H00N)=Sof(C7)=Sof(H00O)=
 Sof(H00P)=Sof(C12)=Sof(H01A)=Sof(H01B)=Sof(C6)=Sof(H01C)=Sof(H01D)=Sof(C8)=
 Sof(H3A)=Sof(H3B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H0AA)=Sof(H0AB)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H00Z,H), C1(H1d,H1e), C3(H00A,H00B), C3(H3c,H3d), C9(H00E,H00F), C5(H00G,
 H00H), C13(H00I,H00J), C14(H00K,H00L), C4(H00M,H00N), C7(H00O,H00P), C2(H01E,
 H01F), C12(H01A,H01B), C6(H01C,H01D), C2A(H2Aa,H2Ab), C8(H3A,H3B), C10(H10A,
 H10B), C10A(H10c,H10d), C9A(H9Aa,H9Ab), C11(H0AA,H0AB), C11(H11a,H11b),
 C8A(H8Aa,H8Ab), C12A(H12a,H12b), C13A(H13a,H13b), C6A(H6Aa,H6Ab), C14A(H14a,
 H14b), C4A(H4Aa,H4Ab), C5A(H5Aa,H5Ab), C7A(H7Aa,H7Ab)
5.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 1.606
_oxdiff_exptl_absorpt_empirical_full_min 0.635
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 0.84535(2) 0.88972(2) 0.51238(2) 0.04337(10) Uani 1 1 d . . . . .
S6 S 0.69211(5) 0.97542(5) 0.52309(4) 0.05337(15) Uani 1 1 d . . . . .
S2 S 1.00575(5) 0.81210(5) 0.50715(5) 0.05371(15) Uani 1 1 d . . . . .
S1 S 0.79025(6) 0.92898(5) 0.34004(5) 0.05420(15) Uani 1 1 d . . . . .
S7 S 0.89916(6) 0.84464(5) 0.68256(5) 0.05538(15) Uani 1 1 d . . . . .
S8 S 0.61387(5) 1.02562(5) 0.72057(5) 0.05337(15) Uani 1 1 d . . . . .
S9 S 0.80201(6) 0.90268(5) 0.86532(5) 0.05771(16) Uani 1 1 d . . . . .
S4 S 1.09927(6) 0.77123(5) 0.31802(5) 0.05891(16) Uani 1 1 d . . . . .
S3 S 0.90742(6) 0.88595(5) 0.16637(5) 0.05887(16) Uani 1 1 d . . . . .
S10 S 0.62634(7) 1.00295(5) 0.95390(6) 0.06728(18) Uani 1 1 d . . . . .
S5 S 1.08939(7) 0.78584(7) 0.08526(6) 0.0735(2) Uani 1 1 d . . . . .
Cl1 Cl 0.83047(10) 0.45903(8) 0.51437(7) 0.1066(3) Uani 1 1 d . . . . .
N1 N 0.66544(17) 0.50180(13) 0.25551(15) 0.0517(4) Uani 1 1 d . . . . .
H1A H 0.658676 0.518005 0.186674 0.062 Uiso 1 1 calc R U . . .
H1B H 0.590360 0.503331 0.263401 0.062 Uiso 1 1 calc R U . . .
H1C H 0.689102 0.435350 0.267786 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7088(2) 0.96529(15) 0.66061(17) 0.0446(4) Uani 1 1 d . . . . .
C19 C 0.7977(2) 0.90830(16) 0.72897(17) 0.0457(4) Uani 1 1 d . . . . .
C15 C 0.9032(2) 0.87633(16) 0.30040(17) 0.0468(4) Uani 1 1 d . . . . .
C17 C 1.0344(2) 0.81306(18) 0.1845(2) 0.0543(5) Uani 1 1 d . . . . .
C20 C 0.6787(2) 0.97824(17) 0.85261(19) 0.0506(5) Uani 1 1 d . . . . .
C16 C 0.9945(2) 0.82433(16) 0.37187(18) 0.0476(4) Uani 1 1 d . . . . .
O4 O 0.7047(5) 0.6195(3) 0.0798(3) 0.0665(10) Uani 0.546(4) 1 d D . P A 1
O1 O 0.5095(4) 0.3191(3) 0.3157(4) 0.0673(10) Uani 0.546(4) 1 d D . P A 1
O3 O 0.4921(4) 0.6520(3) 0.1419(4) 0.0698(11) Uani 0.546(4) 1 d D . P A 1
O6 O 0.7214(3) 0.2821(2) 0.2648(3) 0.0585(9) Uani 0.546(4) 1 d D . P A 1
C1 C 0.7628(3) 0.5833(2) 0.3369(2) 0.0724(7) Uani 1 1 d . . . . .
H00Z H 0.846257 0.574585 0.334555 0.087 Uiso 0.690(7) 1 calc R U P B 1
H H 0.744602 0.656215 0.314991 0.087 Uiso 0.690(7) 1 calc R U P B 1
H1D H 0.798284 0.636061 0.297371 0.087 Uiso 0.310(7) 1 calc R U P B 2
H1E H 0.722700 0.622295 0.379070 0.087 Uiso 0.310(7) 1 calc R U P B 2
C3 C 0.6466(3) 0.2030(2) 0.3034(4) 0.0933(11) Uani 1 1 d D . . . .
H00A H 0.581766 0.163293 0.238858 0.112 Uiso 0.546(4) 1 calc R U P A 1
H00B H 0.701686 0.150953 0.343692 0.112 Uiso 0.546(4) 1 calc R U P A 1
H3C H 0.714132 0.213267 0.376023 0.112 Uiso 0.454(4) 1 calc R U P A 2
H3D H 0.599012 0.131500 0.299150 0.112 Uiso 0.454(4) 1 calc R U P A 2
O5 O 0.7898(4) 0.4148(4) 0.1165(4) 0.0699(10) Uani 0.546(4) 1 d D . P A 1
O2 O 0.4313(5) 0.5268(4) 0.2980(4) 0.0798(12) Uani 0.546(4) 1 d D . P A 1
C9 C 0.5520(11) 0.7325(7) 0.0934(8) 0.082(3) Uani 0.546(4) 1 d D . P A 1
H00E H 0.620881 0.776924 0.151309 0.099 Uiso 0.546(4) 1 calc R U P A 1
H00F H 0.490779 0.779824 0.052469 0.099 Uiso 0.546(4) 1 calc R U P A 1
C5 C 0.4342(16) 0.3497(11) 0.3717(13) 0.091(4) Uani 0.546(4) 1 d D . P A 1
H00G H 0.487858 0.379723 0.445798 0.109 Uiso 0.546(4) 1 calc R U P A 1
H00H H 0.380007 0.285980 0.379458 0.109 Uiso 0.546(4) 1 calc R U P A 1
C13 C 0.8255(10) 0.3040(8) 0.1395(8) 0.090(2) Uani 0.546(4) 1 d D . P A 1
H00I H 0.806210 0.265265 0.067950 0.108 Uiso 0.546(4) 1 calc R U P A 1
H00J H 0.917572 0.311921 0.176139 0.108 Uiso 0.546(4) 1 calc R U P A 1
C14 C 0.7813(5) 0.2449(5) 0.1933(5) 0.0672(14) Uani 0.546(4) 1 d D . P A 1
H00K H 0.849952 0.206380 0.238721 0.081 Uiso 0.546(4) 1 calc R U P A 1
H00L H 0.719268 0.190479 0.140810 0.081 Uiso 0.546(4) 1 calc R U P A 1
C4 C 0.5889(6) 0.2394(4) 0.3683(5) 0.0775(16) Uani 0.546(4) 1 d . . P A 1
H00M H 0.652599 0.271231 0.437797 0.093 Uiso 0.546(4) 1 calc R U P A 1
H00N H 0.537632 0.178756 0.385237 0.093 Uiso 0.546(4) 1 calc R U P A 1
C7 C 0.3548(8) 0.6077(9) 0.2397(9) 0.094(2) Uani 0.546(4) 1 d D . P A 1
H00O H 0.313340 0.638139 0.286035 0.113 Uiso 0.546(4) 1 calc R U P A 1
H00P H 0.289088 0.574165 0.172085 0.113 Uiso 0.546(4) 1 calc R U P A 1
C2 C 0.7668(5) 0.5730(3) 0.4522(3) 0.0801(15) Uani 0.690(7) 1 d . . P B 1
H01E H 0.680553 0.570735 0.452241 0.096 Uiso 0.690(7) 1 calc R U P B 1
H01F H 0.816688 0.637726 0.496985 0.096 Uiso 0.690(7) 1 calc R U P B 1
C12 C 0.8578(7) 0.5050(6) 0.0833(6) 0.0867(18) Uani 0.546(4) 1 d D . P A 1
H01A H 0.923170 0.542221 0.149118 0.104 Uiso 0.546(4) 1 calc R U P A 1
H01B H 0.900241 0.476876 0.036624 0.104 Uiso 0.546(4) 1 calc R U P A 1
C6 C 0.3527(6) 0.4332(7) 0.3116(6) 0.0885(19) Uani 0.546(4) 1 d D . P A 1
H01C H 0.295119 0.402009 0.239210 0.106 Uiso 0.546(4) 1 calc R U P A 1
H01D H 0.301646 0.454733 0.353585 0.106 Uiso 0.546(4) 1 calc R U P A 1
C2A C 0.8611(8) 0.5315(7) 0.4101(7) 0.074(3) Uani 0.310(7) 1 d . . P B 2
H2AA H 0.933314 0.586899 0.445502 0.088 Uiso 0.310(7) 1 calc R U P B 2
H2AB H 0.887512 0.481508 0.365773 0.088 Uiso 0.310(7) 1 calc R U P B 2
C8 C 0.4384(6) 0.6970(5) 0.2114(8) 0.089(2) Uani 0.546(4) 1 d . . P A 1
H3A H 0.387963 0.753320 0.174495 0.107 Uiso 0.546(4) 1 calc R U P A 1
H3B H 0.504953 0.730004 0.278776 0.107 Uiso 0.546(4) 1 calc R U P A 1
C10 C 0.6031(7) 0.6794(5) 0.0175(6) 0.0796(17) Uani 0.546(4) 1 d D . P A 1
H10A H 0.535654 0.630085 -0.036545 0.096 Uiso 0.546(4) 1 calc R U P A 1
H10B H 0.634976 0.734296 -0.022398 0.096 Uiso 0.546(4) 1 calc R U P A 1
O5A O 0.7750(4) 0.4744(5) 0.0810(4) 0.0678(12) Uani 0.454(4) 1 d D . P A 2
O4A O 0.6470(6) 0.6545(4) 0.0886(4) 0.0685(13) Uani 0.454(4) 1 d D . P A 2
C10A C 0.6996(10) 0.6351(6) 0.0038(7) 0.091(3) Uani 0.454(4) 1 d . . P A 2
H10C H 0.630943 0.602828 -0.062699 0.110 Uiso 0.454(4) 1 calc R U P A 2
H10D H 0.733336 0.704954 -0.014548 0.110 Uiso 0.454(4) 1 calc R U P A 2
C9A C 0.5324(11) 0.7062(9) 0.0481(8) 0.076(3) Uani 0.454(4) 1 d D . P A 2
H9AA H 0.466000 0.658170 -0.008376 0.091 Uiso 0.454(4) 1 calc R U P A 2
H9AB H 0.548717 0.773263 0.014490 0.091 Uiso 0.454(4) 1 calc R U P A 2
C11 C 0.7837(6) 0.5760(3) 0.0287(4) 0.1221(17) Uani 1 1 d D . . . .
H0AA H 0.729088 0.541305 -0.043131 0.146 Uiso 0.546(4) 1 calc R U P A 1
H0AB H 0.837580 0.636617 0.014753 0.146 Uiso 0.546(4) 1 calc R U P A 1
H11A H 0.860610 0.620294 0.077265 0.146 Uiso 0.454(4) 1 calc R U P A 2
H11B H 0.798471 0.558363 -0.039238 0.146 Uiso 0.454(4) 1 calc R U P A 2
C8A C 0.4898(8) 0.7308(6) 0.1409(7) 0.0790(19) Uani 0.454(4) 1 d D . P A 2
H8AA H 0.557530 0.776412 0.198576 0.095 Uiso 0.454(4) 1 calc R U P A 2
H8AB H 0.416307 0.770531 0.114606 0.095 Uiso 0.454(4) 1 calc R U P A 2
O3A O 0.4572(5) 0.6334(4) 0.1848(5) 0.0669(13) Uani 0.454(4) 1 d D U P A 2
C12A C 0.8760(7) 0.4106(7) 0.1234(6) 0.085(2) Uani 0.454(4) 1 d D . P A 2
H12A H 0.889778 0.377900 0.060031 0.102 Uiso 0.454(4) 1 calc R U P A 2
H12B H 0.952334 0.460417 0.163325 0.102 Uiso 0.454(4) 1 calc R U P A 2
C13A C 0.8695(8) 0.3419(8) 0.1809(8) 0.073(2) Uani 0.454(4) 1 d D . P A 2
H13A H 0.943083 0.360122 0.248724 0.087 Uiso 0.454(4) 1 calc R U P A 2
H13B H 0.885589 0.277236 0.146405 0.087 Uiso 0.454(4) 1 calc R U P A 2
C6A C 0.3583(9) 0.5457(10) 0.2977(8) 0.095(3) Uani 0.454(4) 1 d D U P A 2
H6AA H 0.322884 0.557471 0.355033 0.115 Uiso 0.454(4) 1 calc R U P A 2
H6AB H 0.289502 0.513175 0.231479 0.115 Uiso 0.454(4) 1 calc R U P A 2
O6A O 0.7654(5) 0.3052(4) 0.2175(4) 0.0655(12) Uani 0.454(4) 1 d D . P A 2
O2A O 0.4524(5) 0.4732(5) 0.3345(5) 0.0761(14) Uani 0.454(4) 1 d D . P A 2
C14A C 0.6987(7) 0.2036(4) 0.2275(6) 0.0736(18) Uani 0.454(4) 1 d D . P A 2
H14A H 0.632187 0.181327 0.156067 0.088 Uiso 0.454(4) 1 calc R U P A 2
H14B H 0.757684 0.149346 0.243630 0.088 Uiso 0.454(4) 1 calc R U P A 2
C4A C 0.5058(9) 0.2929(6) 0.3748(8) 0.082(2) Uani 0.454(4) 1 d D . P A 2
H4AA H 0.572130 0.315792 0.446183 0.098 Uiso 0.454(4) 1 calc R U P A 2
H4AB H 0.465311 0.221000 0.381275 0.098 Uiso 0.454(4) 1 calc R U P A 2
C5A C 0.4093(19) 0.3707(13) 0.349(2) 0.112(7) Uani 0.454(4) 1 d D . P A 2
H5AA H 0.338759 0.342982 0.281629 0.134 Uiso 0.454(4) 1 calc R U P A 2
H5AB H 0.376122 0.373036 0.408849 0.134 Uiso 0.454(4) 1 calc R U P A 2
O1A O 0.5608(5) 0.2859(4) 0.2953(4) 0.0685(13) Uani 0.454(4) 1 d D . P A 2
C7A C 0.4152(12) 0.6544(10) 0.2719(9) 0.089(3) Uani 0.454(4) 1 d . U P A 2
H7AA H 0.351457 0.704495 0.250392 0.106 Uiso 0.454(4) 1 calc R U P A 2
H7AB H 0.486063 0.686848 0.336811 0.106 Uiso 0.454(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 176.72(2) . . ?
S2 Ni1 S1 93.00(2) . . ?
S1 Ni1 S6 87.91(2) . . ?
S7 Ni1 S6 93.11(2) . . ?
S7 Ni1 S2 86.08(2) . . ?
S7 Ni1 S1 178.03(2) . . ?
C18 S6 Ni1 101.97(7) . . ?
C16 S2 Ni1 102.10(8) . . ?
C15 S1 Ni1 102.02(7) . . ?
C19 S7 Ni1 102.15(7) . . ?
C20 S8 C18 97.38(10) . . ?
C20 S9 C19 97.59(10) . . ?
C17 S4 C16 97.39(11) . . ?
C17 S3 C15 97.26(11) . . ?
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 123.01(12) . . ?
C19 C18 S6 121.12(16) . . ?
C19 C18 S8 115.87(16) . . ?
S7 C19 S9 122.27(12) . . ?
C18 C19 S7 121.49(16) . . ?
C18 C19 S9 116.25(16) . . ?
S1 C15 S3 122.57(13) . . ?
C16 C15 S1 121.38(16) . . ?
C16 C15 S3 116.05(17) . . ?
S3 C17 S4 113.21(13) . . ?
S5 C17 S4 122.99(15) . . ?
S5 C17 S3 123.80(15) . . ?
S9 C20 S8 112.89(12) . . ?
S10 C20 S8 123.13(13) . . ?
S10 C20 S9 123.98(14) . . ?
S2 C16 S4 122.50(13) . . ?
C15 C16 S2 121.47(17) . . ?
C15 C16 S4 116.03(17) . . ?
C11 O4 C10 120.8(5) . . ?
C5 O1 C4 114.0(8) . . ?
C8 O3 C9 112.5(6) . . ?
C14 O6 C3 118.1(4) . . ?
N1 C1 H00Z 108.9 . . ?
N1 C1 H 108.9 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H00Z C1 H 107.7 . . ?
H1D C1 H1E 108.1 . . ?
C2 C1 N1 113.2(2) . . ?
C2 C1 H00Z 108.9 . . ?
C2 C1 H 108.9 . . ?
C2A C1 N1 110.6(4) . . ?
C2A C1 H1D 109.5 . . ?
C2A C1 H1E 109.5 . . ?
O6 C3 H00A 108.0 . . ?
O6 C3 H00B 108.0 . . ?
H00A C3 H00B 107.2 . . ?
H3C C3 H3D 107.5 . . ?
C4 C3 O6 117.3(3) . . ?
C4 C3 H00A 108.0 . . ?
C4 C3 H00B 108.0 . . ?
C14A C3 H3C 108.5 . . ?
C14A C3 H3D 108.5 . . ?
C14A C3 O1A 115.3(4) . . ?
O1A C3 H3C 108.5 . . ?
O1A C3 H3D 108.5 . . ?
C12 O5 C13 128.1(6) . . ?
C6 O2 C7 110.9(7) . . ?
O3 C9 H00E 109.7 . . ?
O3 C9 H00F 109.7 . . ?
O3 C9 C10 109.7(6) . . ?
H00E C9 H00F 108.2 . . ?
C10 C9 H00E 109.7 . . ?
C10 C9 H00F 109.7 . . ?
O1 C5 H00G 109.4 . . ?
O1 C5 H00H 109.4 . . ?
O1 C5 C6 111.2(11) . . ?
H00G C5 H00H 108.0 . . ?
C6 C5 H00G 109.4 . . ?
C6 C5 H00H 109.4 . . ?
O5 C13 H00I 106.9 . . ?
O5 C13 H00J 106.9 . . ?
H00I C13 H00J 106.7 . . ?
C14 C13 O5 121.8(6) . . ?
C14 C13 H00I 106.9 . . ?
C14 C13 H00J 106.9 . . ?
O6 C14 H00K 106.4 . . ?
O6 C14 H00L 106.4 . . ?
C13 C14 O6 123.7(6) . . ?
C13 C14 H00K 106.4 . . ?
C13 C14 H00L 106.4 . . ?
H00K C14 H00L 106.5 . . ?
O1 C4 H00M 109.4 . . ?
O1 C4 H00N 109.4 . . ?
C3 C4 O1 111.0(5) . . ?
C3 C4 H00M 109.4 . . ?
C3 C4 H00N 109.4 . . ?
H00M C4 H00N 108.0 . . ?
O2 C7 H00O 109.8 . . ?
O2 C7 H00P 109.8 . . ?
O2 C7 C8 109.5(6) . . ?
H00O C7 H00P 108.2 . . ?
C8 C7 H00O 109.8 . . ?
C8 C7 H00P 109.8 . . ?
Cl1 C2 H01E 108.6 . . ?
Cl1 C2 H01F 108.6 . . ?
C1 C2 Cl1 114.7(3) . . ?
C1 C2 H01E 108.6 . . ?
C1 C2 H01F 108.6 . . ?
H01E C2 H01F 107.6 . . ?
O5 C12 H01A 108.9 . . ?
O5 C12 H01B 108.9 . . ?
H01A C12 H01B 107.7 . . ?
C11 C12 O5 113.3(6) . . ?
C11 C12 H01A 108.9 . . ?
C11 C12 H01B 108.9 . . ?
O2 C6 C5 110.0(8) . . ?
O2 C6 H01C 109.7 . . ?
O2 C6 H01D 109.7 . . ?
C5 C6 H01C 109.7 . . ?
C5 C6 H01D 109.7 . . ?
H01C C6 H01D 108.2 . . ?
Cl1 C2A H2AA 107.7 . . ?
Cl1 C2A H2AB 107.7 . . ?
C1 C2A Cl1 118.4(6) . . ?
C1 C2A H2AA 107.7 . . ?
C1 C2A H2AB 107.7 . . ?
H2AA C2A H2AB 107.1 . . ?
O3 C8 C7 108.5(6) . . ?
O3 C8 H3A 110.0 . . ?
O3 C8 H3B 110.0 . . ?
C7 C8 H3A 110.0 . . ?
C7 C8 H3B 110.0 . . ?
H3A C8 H3B 108.4 . . ?
O4 C10 C9 109.9(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 . . ?
C12A O5A C11 124.7(6) . . ?
C9A O4A C10A 112.8(8) . . ?
O4A C10A H10C 108.5 . . ?
O4A C10A H10D 108.5 . . ?
H10C C10A H10D 107.5 . . ?
C11 C10A O4A 115.1(8) . . ?
C11 C10A H10C 108.5 . . ?
C11 C10A H10D 108.5 . . ?
O4A C9A H9AA 109.7 . . ?
O4A C9A H9AB 109.7 . . ?
O4A C9A C8A 109.7(7) . . ?
H9AA C9A H9AB 108.2 . . ?
C8A C9A H9AA 109.7 . . ?
C8A C9A H9AB 109.7 . . ?
O4 C11 H0AA 108.0 . . ?
O4 C11 H0AB 108.0 . . ?
C12 C11 O4 117.3(4) . . ?
C12 C11 H0AA 108.0 . . ?
C12 C11 H0AB 108.0 . . ?
O5A C11 H11A 106.5 . . ?
O5A C11 H11B 106.5 . . ?
C10A C11 O5A 123.2(5) . . ?
C10A C11 H11A 106.5 . . ?
C10A C11 H11B 106.5 . . ?
H0AA C11 H0AB 107.2 . . ?
H11A C11 H11B 106.5 . . ?
C9A C8A H8AA 109.6 . . ?
C9A C8A H8AB 109.6 . . ?
H8AA C8A H8AB 108.2 . . ?
O3A C8A C9A 110.1(7) . . ?
O3A C8A H8AA 109.6 . . ?
O3A C8A H8AB 109.6 . . ?
C7A O3A C8A 111.2(8) . . ?
O5A C12A H12A 107.2 . . ?
O5A C12A H12B 107.2 . . ?
H12A C12A H12B 106.8 . . ?
C13A C12A O5A 120.5(8) . . ?
C13A C12A H12A 107.2 . . ?
C13A C12A H12B 107.2 . . ?
C12A C13A H13A 105.1 . . ?
C12A C13A H13B 105.1 . . ?
C12A C13A O6A 128.7(9) . . ?
H13A C13A H13B 105.9 . . ?
O6A C13A H13A 105.1 . . ?
O6A C13A H13B 105.1 . . ?
H6AA C6A H6AB 108.0 . . ?
O2A C6A H6AA 109.4 . . ?
O2A C6A H6AB 109.4 . . ?
O2A C6A C7A 110.9(8) . . ?
C7A C6A H6AA 109.4 . . ?
C7A C6A H6AB 109.4 . . ?
C14A O6A C13A 137.0(6) . . ?
C5A O2A C6A 115.7(10) . . ?
C3 C14A O6A 115.7(5) . . ?
C3 C14A H14A 108.4 . . ?
C3 C14A H14B 108.4 . . ?
O6A C14A H14A 108.4 . . ?
O6A C14A H14B 108.4 . . ?
H14A C14A H14B 107.4 . . ?
H4AA C4A H4AB 107.8 . . ?
C5A C4A H4AA 109.0 . . ?
C5A C4A H4AB 109.0 . . ?
O1A C4A H4AA 109.0 . . ?
O1A C4A H4AB 109.0 . . ?
O1A C4A C5A 112.8(10) . . ?
O2A C5A C4A 115.1(11) . . ?
O2A C5A H5AA 108.5 . . ?
O2A C5A H5AB 108.5 . . ?
C4A C5A H5AA 108.5 . . ?
C4A C5A H5AB 108.5 . . ?
H5AA C5A H5AB 107.5 . . ?
C4A O1A C3 118.6(5) . . ?
O3A C7A C6A 106.8(8) . . ?
O3A C7A H7AA 110.4 . . ?
O3A C7A H7AB 110.4 . . ?
C6A C7A H7AA 110.4 . . ?
C6A C7A H7AB 110.4 . . ?
H7AA C7A H7AB 108.6 . . ?
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 2.1664(6) . ?
Ni1 S2 2.1595(6) . ?
Ni1 S1 2.1612(6) . ?
Ni1 S7 2.1572(6) . ?
S6 C18 1.720(2) . ?
S2 C16 1.710(2) . ?
S1 C15 1.713(2) . ?
S7 C19 1.717(2) . ?
S8 C18 1.741(2) . ?
S8 C20 1.737(2) . ?
S9 C19 1.740(2) . ?
S9 C20 1.722(2) . ?
S4 C17 1.727(2) . ?
S4 C16 1.743(2) . ?
S3 C15 1.747(2) . ?
S3 C17 1.724(2) . ?
S10 C20 1.645(2) . ?
S5 C17 1.648(2) . ?
Cl1 C2 1.730(5) . ?
Cl1 C2A 1.739(8) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.489(3) . ?
C18 C19 1.353(3) . ?
C15 C16 1.349(3) . ?
O4 C10 1.437(8) . ?
O4 C11 1.422(7) . ?
O1 C5 1.369(14) . ?
O1 C4 1.422(8) . ?
O3 C9 1.416(11) . ?
O3 C8 1.383(10) . ?
O6 C3 1.430(4) . ?
O6 C14 1.415(7) . ?
C1 H00Z 0.9700 . ?
C1 H 0.9700 . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.476(5) . ?
C1 C2A 1.402(8) . ?
C3 H00A 0.9700 . ?
C3 H00B 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C4 1.324(8) . ?
C3 C14A 1.306(8) . ?
C3 O1A 1.465(7) . ?
O5 C13 1.473(9) . ?
O5 C12 1.439(7) . ?
O2 C7 1.437(10) . ?
O2 C6 1.428(9) . ?
C9 H00E 0.9700 . ?
C9 H00F 0.9700 . ?
C9 C10 1.472(13) . ?
C5 H00G 0.9700 . ?
C5 H00H 0.9700 . ?
C5 C6 1.499(17) . ?
C13 H00I 0.9700 . ?
C13 H00J 0.9700 . ?
C13 C14 1.201(10) . ?
C14 H00K 0.9700 . ?
C14 H00L 0.9700 . ?
C4 H00M 0.9700 . ?
C4 H00N 0.9700 . ?
C7 H00O 0.9700 . ?
C7 H00P 0.9700 . ?
C7 C8 1.505(12) . ?
C2 H01E 0.9700 . ?
C2 H01F 0.9700 . ?
C12 H01A 0.9700 . ?
C12 H01B 0.9700 . ?
C12 C11 1.316(8) . ?
C6 H01C 0.9700 . ?
C6 H01D 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C8 H3A 0.9700 . ?
C8 H3B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O5A C11 1.445(7) . ?
O5A C12A 1.412(9) . ?
O4A C10A 1.441(11) . ?
O4A C9A 1.439(12) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C11 1.218(10) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C8A 1.473(14) . ?
C11 H0AA 0.9700 . ?
C11 H0AB 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A O3A 1.405(9) . ?
O3A C7A 1.391(12) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A C13A 1.149(12) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A O6A 1.444(10) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A O2A 1.423(12) . ?
C6A C7A 1.515(14) . ?
O6A C14A 1.420(8) . ?
O2A C5A 1.343(15) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.49(2) . ?
C4A O1A 1.377(11) . ?
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 177.13(10) . . . . ?
Ni1 S6 C18 C19 -3.29(19) . . . . ?
Ni1 S2 C16 S4 -178.08(11) . . . . ?
Ni1 S2 C16 C15 2.04(19) . . . . ?
Ni1 S1 C15 S3 -179.15(11) . . . . ?
Ni1 S1 C15 C16 1.04(19) . . . . ?
Ni1 S7 C19 S9 -178.18(11) . . . . ?
Ni1 S7 C19 C18 2.29(19) . . . . ?
S6 C18 C19 S7 0.7(3) . . . . ?
S6 C18 C19 S9 -178.83(11) . . . . ?
S1 C15 C16 S2 -2.2(3) . . . . ?
S1 C15 C16 S4 177.90(10) . . . . ?
S8 C18 C19 S7 -179.67(11) . . . . ?
S8 C18 C19 S9 0.8(2) . . . . ?
S3 C15 C16 S2 177.97(11) . . . . ?
S3 C15 C16 S4 -1.9(2) . . . . ?
N1 C1 C2 Cl1 71.5(4) . . . . ?
N1 C1 C2A Cl1 -74.8(7) . . . . ?
C18 S8 C20 S9 1.99(13) . . . . ?
C18 S8 C20 S10 -177.69(14) . . . . ?
C19 S9 C20 S8 -1.66(14) . . . . ?
C19 S9 C20 S10 178.02(15) . . . . ?
C15 S3 C17 S4 -2.24(14) . . . . ?
C15 S3 C17 S5 177.92(15) . . . . ?
C17 S4 C16 S2 -179.60(14) . . . . ?
C17 S4 C16 C15 0.29(18) . . . . ?
C17 S3 C15 S1 -177.28(13) . . . . ?
C17 S3 C15 C16 2.53(18) . . . . ?
C20 S8 C18 S6 177.92(13) . . . . ?
C20 S8 C18 C19 -1.68(18) . . . . ?
C20 S9 C19 S7 -178.99(13) . . . . ?
C20 S9 C19 C18 0.56(19) . . . . ?
C16 S4 C17 S3 1.43(14) . . . . ?
C16 S4 C17 S5 -178.72(15) . . . . ?
O1 C5 C6 O2 -58.1(12) . . . . ?
O3 C9 C10 O4 -66.2(7) . . . . ?
O6 C3 C4 O1 55.8(6) . . . . ?
C3 O6 C14 C13 165.4(7) . . . . ?
O5 C13 C14 O6 -18.3(13) . . . . ?
O5 C12 C11 O4 53.3(7) . . . . ?
O2 C7 C8 O3 61.8(9) . . . . ?
C9 O3 C8 C7 168.5(6) . . . . ?
C5 O1 C4 C3 171.8(8) . . . . ?
C13 O5 C12 C11 155.0(7) . . . . ?
C14 O6 C3 C4 -178.5(5) . . . . ?
C4 O1 C5 C6 -179.7(8) . . . . ?
C7 O2 C6 C5 179.6(8) . . . . ?
C12 O5 C13 C14 160.3(8) . . . . ?
C6 O2 C7 C8 -171.4(7) . . . . ?
C8 O3 C9 C10 -178.0(6) . . . . ?
C10 O4 C11 C12 -167.2(5) . . . . ?
O5A C12A C13A O6A 2.0(15) . . . . ?
O4A C10A C11 O5A 45.8(9) . . . . ?
O4A C9A C8A O3A -63.6(9) . . . . ?
C10A O4A C9A C8A -175.8(7) . . . . ?
C9A O4A C10A C11 -168.5(7) . . . . ?
C9A C8A O3A C7A -179.4(8) . . . . ?
C11 O4 C10 C9 -169.5(5) . . . . ?
C11 O5A C12A C13A 166.1(8) . . . . ?
C8A O3A C7A C6A 169.0(8) . . . . ?
C12A O5A C11 C10A -171.8(7) . . . . ?
C12A C13A O6A C14A 134.1(10) . . . . ?
C13A O6A C14A C3 153.4(8) . . . . ?
C6A O2A C5A C4A 173.4(12) . . . . ?
O2A C6A C7A O3A 62.7(10) . . . . ?
C14A C3 O1A C4A -177.7(6) . . . . ?
C5A C4A O1A C3 -173.0(9) . . . . ?
O1A C3 C14A O6A 54.3(7) . . . . ?
O1A C4A C5A O2A -56.8(19) . . . . ?
C7A C6A O2A C5A -173.6(11) . . . . ?
