#------------------------------------------------------------------------------
#$Date: 2019-11-05 19:51:01 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/17/7701770.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_7701770
loop_
_publ_author_name
'Cao, Bula'
'Ding, Yazhou'
'Fang, Fei'
'Chang, Jiarui'
'Zhang, Jie'
'Li, Shujun'
'Chen, Xuenian'
_publ_section_title
;
 The stability of group 10 metal POCOP pincer complexes:
 decomposition/reconstruction pathways of the pincer backbone.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13760
_journal_page_last               13768
_journal_paper_doi               10.1039/c9dt02825k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C38 H72 B10 Ni2 O4 P4 S2'
_chemical_formula_sum            'C38 H72 B10 Ni2 O4 P4 S2'
_chemical_formula_weight         1006.47
_chemical_name_systematic        'di Ni POCOP iPr CB'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-07-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-02 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7762(6)
_cell_length_b                   15.5899(5)
_cell_length_c                   17.6800(6)
_cell_measurement_reflns_used    7618
_cell_measurement_temperature    295.16(10)
_cell_measurement_theta_max      24.7620
_cell_measurement_theta_min      3.6620
_cell_volume                     5175.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      295.16
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00   3.00   1.00   14.75    --  -11.77  92.00  65.00   53
  2  ω    -17.00  54.00   1.00   14.75    --  -11.77  50.00 -40.00   71
  3  ω     37.00  72.00   1.00   14.75    --   10.83-178.00 -60.00   35
  4  ω    -20.00  29.00   1.00   14.75    --  -11.77 -99.00 150.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24457
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.425
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5072
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0529
_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)+(0.0346P)²+6.3057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3745
_reflns_number_total             5072
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02825k2.cif
_cod_data_source_block           cbl-20180409-ni
_cod_database_code               7701770
_shelx_shelxl_version_number     2018/3
_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   0.868
_shelx_estimated_absorpt_t_min   0.670
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8B-C7B
 1.6 with sigma of 0.001
 C7B-P1
 1.8 with sigma of 0.001
 C9A-C7A \\sim C9B-C7B \\sim C8A-C7A \\sim C8B-C7B
 with sigma of 0.001
 C11-C10 \\sim C12A-C10A \\sim C12-C10 \\sim C11A-C10A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 S1, B5, B2, C19, B4, B1, B3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1A, B5A, B2A, C19A, B4A, B1A, B3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S1A)=Sof(C19A)=Sof(B1A)=Sof(H1A)=Sof(B3A)=Sof(H3AA)=Sof(B2A)=Sof(H2A)=
 Sof(B5A)=Sof(H5AA)=Sof(B4A)=Sof(H4AA)=Sof(C7A)=Sof(H7A)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=Sof(H9AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10A)=
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=1-FVAR(1)
 Sof(S1)=Sof(C19)=Sof(B1)=Sof(H1)=Sof(C10)=Sof(H10)=Sof(B3)=Sof(H3A)=Sof(B2)=
 Sof(H2)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(B5)=Sof(H5A)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C7B)=
 Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(B4)=Sof(H4A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C10(H10), C7B(H7B), C7A(H7A), C10A(H10A)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C9B(H9BA,H9BB,H9BC), C8B(H8BA,
 H8BB,H8BC), C9A(H9AA,H9AB,H9AC), C8A(H8AA,H8AB,H8AC), C12A(H12D,H12E,H12F),
 C11A(H11D,H11E,H11F)
6.d Boron cage BH refined with riding coordinates:
 B1(H1), B3(H3A), B2(H2), B5(H5A), B4(H4A), B1A(H1A), B3A(H3AA), B2A(H2A),
 B5A(H5AA), B4A(H4AA)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 0.65121(2) 0.77968(3) 0.63610(3) 0.05712(18) Uani 1 1 d . . . . .
P2 P 0.75058(6) 0.75671(7) 0.69391(6) 0.0637(3) Uani 1 1 d . . . . .
P1 P 0.57156(6) 0.81734(8) 0.55360(7) 0.0776(4) Uani 1 1 d D . . . .
S1 S 0.5714(3) 0.7531(2) 0.7240(3) 0.0682(13) Uani 0.502(10) 1 d . U P A 1
O2 O 0.81300(14) 0.8021(2) 0.64189(18) 0.0773(8) Uani 1 1 d . . . . .
O1 O 0.61256(18) 0.8836(2) 0.49550(19) 0.0916(10) Uani 1 1 d . . . . .
C19 C 0.5393(9) 0.6400(12) 0.7304(11) 0.048(3) Uani 0.502(10) 1 d . U P A 1
C1 C 0.7113(2) 0.8399(2) 0.5698(2) 0.0581(9) Uani 1 1 d . . . . .
C5 C 0.8291(3) 0.8941(3) 0.5354(3) 0.0833(14) Uani 1 1 d . . . . .
H5 H 0.877883 0.896074 0.544362 0.100 Uiso 1 1 calc R . . . .
C6 C 0.7843(2) 0.8461(3) 0.5806(2) 0.0663(11) Uani 1 1 d . . . . .
C2 C 0.6856(3) 0.8871(3) 0.5091(3) 0.0735(12) Uani 1 1 d . . . . .
C4 C 0.7989(3) 0.9388(3) 0.4769(3) 0.0980(17) Uani 1 1 d . . . . .
H4 H 0.827956 0.971924 0.445866 0.118 Uiso 1 1 calc R . . . .
C13 C 0.7823(2) 0.6465(3) 0.7011(3) 0.0849(14) Uani 1 1 d . . . . .
H13 H 0.748836 0.615517 0.733700 0.102 Uiso 1 1 calc R . . . .
C3 C 0.7275(3) 0.9361(3) 0.4629(3) 0.0947(16) Uani 1 1 d . . . . .
H3 H 0.707871 0.966784 0.422864 0.114 Uiso 1 1 calc R . . . .
C16 C 0.7672(3) 0.8104(3) 0.7841(3) 0.0868(14) Uani 1 1 d . . . . .
H16 H 0.818944 0.812302 0.791502 0.104 Uiso 1 1 calc R . . . .
C14 C 0.7789(3) 0.6055(3) 0.6236(3) 0.1032(18) Uani 1 1 d . . . . .
H14A H 0.730702 0.606679 0.605514 0.155 Uiso 1 1 calc GR . . . .
H14B H 0.794895 0.547119 0.626877 0.155 Uiso 1 1 calc GR . . . .
H14C H 0.808933 0.636626 0.589317 0.155 Uiso 1 1 calc GR . . . .
B1 B 0.518(2) 0.6064(17) 0.8208(19) 0.064(5) Uani 0.502(10) 1 d . U P A 1
H1 H 0.534378 0.640253 0.872615 0.076 Uiso 0.502(10) 1 calc R . P A 1
C10 C 0.5433(8) 0.7271(11) 0.4883(8) 0.072(4) Uani 0.502(10) 1 d D U P A 1
H10 H 0.507188 0.689419 0.510626 0.086 Uiso 0.502(10) 1 calc R . P A 1
C18 C 0.7415(3) 0.9016(3) 0.7783(3) 0.1082(19) Uani 1 1 d . . . . .
H18A H 0.764070 0.929150 0.736124 0.162 Uiso 1 1 calc GR . . . .
H18B H 0.753063 0.931822 0.823988 0.162 Uiso 1 1 calc GR . . . .
H18C H 0.690771 0.901942 0.771152 0.162 Uiso 1 1 calc GR . . . .
C15 C 0.8560(3) 0.6383(4) 0.7368(4) 0.123(2) Uani 1 1 d . . . . .
H15A H 0.890535 0.666101 0.705093 0.184 Uiso 1 1 calc GR . . . .
H15B H 0.868012 0.578778 0.741986 0.184 Uiso 1 1 calc GR . . . .
H15C H 0.855837 0.665004 0.785737 0.184 Uiso 1 1 calc GR . . . .
B3 B 0.5635(12) 0.5637(11) 0.6706(10) 0.065(4) Uani 0.502(10) 1 d . U P A 1
H3A H 0.600485 0.571587 0.622845 0.078 Uiso 0.502(10) 1 calc R . P A 1
C17 C 0.7355(4) 0.7645(5) 0.8515(3) 0.137(3) Uani 1 1 d . . . . .
H17A H 0.684792 0.760722 0.845565 0.206 Uiso 1 1 calc GR . . . .
H17B H 0.746360 0.795829 0.896836 0.206 Uiso 1 1 calc GR . . . .
H17C H 0.755253 0.707840 0.854964 0.206 Uiso 1 1 calc GR . . . .
B2 B 0.5857(10) 0.5575(13) 0.7661(10) 0.078(4) Uani 0.502(10) 1 d . U P A 1
H2 H 0.641799 0.559758 0.783828 0.094 Uiso 0.502(10) 1 calc R . P A 1
C12 C 0.6096(7) 0.6783(11) 0.4605(9) 0.113(5) Uani 0.502(10) 1 d D U P A 1
H12A H 0.595076 0.628410 0.432661 0.169 Uiso 0.502(10) 1 calc GR . P A 1
H12B H 0.637862 0.661111 0.503132 0.169 Uiso 0.502(10) 1 calc GR . P A 1
H12C H 0.637328 0.714998 0.428271 0.169 Uiso 0.502(10) 1 calc GR . P A 1
B5 B 0.5196(13) 0.4948(11) 0.8150(11) 0.084(5) Uani 0.502(10) 1 d . U P A 1
H5A H 0.536378 0.447886 0.857920 0.101 Uiso 0.502(10) 1 calc R . P A 1
C11 C 0.5226(12) 0.7603(13) 0.4093(8) 0.106(6) Uani 0.502(10) 1 d D U P A 1
H11A H 0.562223 0.790533 0.387551 0.159 Uiso 0.502(10) 1 calc GR . P A 1
H11B H 0.482692 0.798463 0.413618 0.159 Uiso 0.502(10) 1 calc GR . P A 1
H11C H 0.510122 0.712794 0.377463 0.159 Uiso 0.502(10) 1 calc GR . P A 1
C9B C 0.530(2) 0.9476(12) 0.6389(10) 0.146(12) Uani 0.502(10) 1 d D . P A 1
H9BA H 0.489955 0.957653 0.671538 0.219 Uiso 0.502(10) 1 calc GR . P A 1
H9BB H 0.550962 1.001413 0.624895 0.219 Uiso 0.502(10) 1 calc GR . P A 1
H9BC H 0.564606 0.913235 0.664979 0.219 Uiso 0.502(10) 1 calc GR . P A 1
C7B C 0.5040(3) 0.8983(4) 0.5646(6) 0.089(4) Uani 0.502(10) 1 d D . P A 1
H7B H 0.500146 0.936088 0.520508 0.106 Uiso 0.502(10) 1 calc R . P A 1
C8B C 0.4293(5) 0.8571(9) 0.5884(10) 0.130(6) Uani 0.502(10) 1 d D . P A 1
H8BA H 0.394624 0.901775 0.594734 0.195 Uiso 0.502(10) 1 calc GR . P A 1
H8BB H 0.434719 0.826422 0.635160 0.195 Uiso 0.502(10) 1 calc GR . P A 1
H8BC H 0.413649 0.818264 0.549663 0.195 Uiso 0.502(10) 1 calc GR . P A 1
B4 B 0.5479(14) 0.4691(11) 0.7225(10) 0.096(5) Uani 0.502(10) 1 d . U P A 1
H4A H 0.579199 0.413930 0.702476 0.115 Uiso 0.502(10) 1 calc R . P A 1
S1A S 0.6027(3) 0.7257(4) 0.7440(2) 0.0699(13) Uani 0.498(10) 1 d . U P A 2
C19A C 0.5561(8) 0.6386(14) 0.7467(11) 0.049(3) Uani 0.498(10) 1 d . U P A 2
B1A B 0.513(2) 0.6202(18) 0.8323(19) 0.066(6) Uani 0.498(10) 1 d . U P A 2
H1A H 0.519477 0.666976 0.878430 0.079 Uiso 0.498(10) 1 calc R . P A 2
B3A B 0.5677(11) 0.5466(12) 0.6979(9) 0.061(4) Uani 0.498(10) 1 d . U P A 2
H3AA H 0.613597 0.535136 0.660511 0.073 Uiso 0.498(10) 1 calc R . P A 2
B2A B 0.5821(12) 0.5507(16) 0.7966(8) 0.082(4) Uani 0.498(10) 1 d . U P A 2
H2A H 0.635533 0.546139 0.821737 0.099 Uiso 0.498(10) 1 calc R . P A 2
B5A B 0.5117(14) 0.5077(13) 0.8452(12) 0.094(6) Uani 0.498(10) 1 d . U P A 2
H5AA H 0.504594 0.467742 0.895890 0.112 Uiso 0.498(10) 1 calc R . P A 2
B4A B 0.5432(14) 0.4630(12) 0.7591(12) 0.102(5) Uani 0.498(10) 1 d . U P A 2
H4AA H 0.560531 0.397214 0.745965 0.123 Uiso 0.498(10) 1 calc R . P A 2
C7A C 0.4946(5) 0.8635(7) 0.6018(6) 0.082(3) Uani 0.498(10) 1 d D . P A 2
H7A H 0.477323 0.827614 0.643383 0.098 Uiso 0.498(10) 1 calc R . P A 2
C9A C 0.515(2) 0.9585(9) 0.6283(14) 0.146(13) Uani 0.498(10) 1 d D . P A 2
H9AA H 0.524193 0.958634 0.681633 0.219 Uiso 0.498(10) 1 calc GR . P A 2
H9AB H 0.475741 0.996474 0.617593 0.219 Uiso 0.498(10) 1 calc GR . P A 2
H9AC H 0.556326 0.977524 0.601506 0.219 Uiso 0.498(10) 1 calc GR . P A 2
C8A C 0.4337(7) 0.8869(11) 0.5421(7) 0.127(6) Uani 0.498(10) 1 d D . P A 2
H8AA H 0.453325 0.921929 0.502698 0.190 Uiso 0.498(10) 1 calc GR . P A 2
H8AB H 0.396209 0.917614 0.567262 0.190 Uiso 0.498(10) 1 calc GR . P A 2
H8AC H 0.414829 0.835055 0.520662 0.190 Uiso 0.498(10) 1 calc GR . P A 2
C10A C 0.5359(10) 0.7455(11) 0.4896(10) 0.098(7) Uani 0.498(10) 1 d D U P A 2
H10A H 0.495047 0.723997 0.518301 0.118 Uiso 0.498(10) 1 calc R . P A 2
C12A C 0.4981(12) 0.7837(15) 0.4200(9) 0.116(7) Uani 0.498(10) 1 d D U P A 2
H12D H 0.454980 0.811541 0.435706 0.173 Uiso 0.498(10) 1 calc GR . P A 2
H12E H 0.487010 0.738693 0.384923 0.173 Uiso 0.498(10) 1 calc GR . P A 2
H12F H 0.528851 0.824789 0.396069 0.173 Uiso 0.498(10) 1 calc GR . P A 2
C11A C 0.5844(10) 0.6658(11) 0.4899(10) 0.148(8) Uani 0.498(10) 1 d D U P A 2
H11D H 0.628976 0.679565 0.466204 0.222 Uiso 0.498(10) 1 calc GR . P A 2
H11E H 0.561676 0.620201 0.462484 0.222 Uiso 0.498(10) 1 calc GR . P A 2
H11F H 0.592731 0.647967 0.541066 0.222 Uiso 0.498(10) 1 calc GR . 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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
P2 Ni1 P1 163.62(5) . .
P2 Ni1 S1 102.9(2) . .
P2 Ni1 S1A 83.55(16) . .
P1 Ni1 S1 93.2(2) . .
P1 Ni1 S1A 112.82(16) . .
C1 Ni1 P2 81.89(13) . .
C1 Ni1 P1 81.92(13) . .
C1 Ni1 S1 160.86(14) . .
C1 Ni1 S1A 161.50(14) . .
O2 P2 Ni1 106.21(12) . .
O2 P2 C13 102.2(2) . .
O2 P2 C16 99.7(2) . .
C13 P2 Ni1 118.17(17) . .
C13 P2 C16 108.3(2) . .
C16 P2 Ni1 119.03(18) . .
O1 P1 Ni1 105.47(13) . .
O1 P1 C10 102.5(5) . .
O1 P1 C7B 87.6(3) . .
O1 P1 C7A 114.4(4) . .
O1 P1 C10A 100.3(6) . .
C10 P1 Ni1 113.7(4) . .
C7B P1 Ni1 127.1(4) . .
C7B P1 C10 112.9(5) . .
C7A P1 Ni1 109.8(3) . .
C10A P1 Ni1 122.1(5) . .
C10A P1 C7A 104.8(7) . .
C19 S1 Ni1 116.2(7) . .
C6 O2 P2 111.8(2) . .
C2 O1 P1 112.2(3) . .
C19 C19 S1 108.6(7) 3_656 .
C19 C19 B1 53.1(17) 3_656 .
C19 C19 B3 121.4(11) 3_656 .
C19 C19 B2 108.1(13) 3_656 .
B1 C19 S1 121.6(14) 3_656 .
B1 C19 S1 114.6(15) . .
B1 C19 C19 66.8(14) 3_656 3_656
B1 C19 B1 107(2) 3_656 .
B1 C19 B3 64.1(18) 3_656 .
B1 C19 B2 109.4(18) 3_656 .
B3 C19 S1 123.4(14) . .
B3 C19 B1 115.8(13) . .
B3 C19 B2 63.0(9) . .
B2 C19 S1 125.4(11) . .
B2 C19 B1 62.4(10) . .
C6 C1 Ni1 122.9(3) . .
C6 C1 C2 114.4(4) . .
C2 C1 Ni1 122.6(3) . .
C6 C5 H5 121.3 . .
C4 C5 H5 121.3 . .
C4 C5 C6 117.4(5) . .
C1 C6 O2 117.1(3) . .
C5 C6 O2 118.8(4) . .
C5 C6 C1 124.1(5) . .
C1 C2 O1 117.1(4) . .
C3 C2 O1 119.1(5) . .
C3 C2 C1 123.9(5) . .
C5 C4 H4 119.1 . .
C3 C4 C5 121.9(5) . .
C3 C4 H4 119.1 . .
P2 C13 H13 107.3 . .
C14 C13 P2 108.8(4) . .
C14 C13 H13 107.3 . .
C14 C13 C15 112.1(5) . .
C15 C13 P2 113.8(4) . .
C15 C13 H13 107.3 . .
C2 C3 H3 120.8 . .
C4 C3 C2 118.3(5) . .
C4 C3 H3 120.8 . .
P2 C16 H16 107.4 . .
C18 C16 P2 108.5(4) . .
C18 C16 H16 107.4 . .
C18 C16 C17 112.0(5) . .
C17 C16 P2 113.8(4) . .
C17 C16 H16 107.4 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C19 B1 C19 60(2) 3_656 .
C19 B1 H1 122.1 3_656 .
C19 B1 H1 124.3 . .
C19 B1 B3 62(2) 3_656 3_656
C19 B1 B2 57.4(10) . .
C19 B1 B2 110(2) 3_656 .
C19 B1 B5 104.3(15) . .
C19 B1 B5 109(3) 3_656 .
B3 B1 C19 114(3) 3_656 .
B3 B1 H1 111.4 3_656 .
B3 B1 B2 122.3(19) 3_656 .
B3 B1 B5 67.8(16) 3_656 .
B2 B1 H1 117.8 . .
B5 B1 H1 121.5 . .
B5 B1 B2 61.8(10) . .
P1 C10 H10 113.1 . .
C12 C10 P1 109.6(10) . .
C12 C10 H10 113.1 . .
C11 C10 P1 111.9(13) . .
C11 C10 H10 113.1 . .
C11 C10 C12 94.6(13) . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C19 B3 B1 53.6(14) . 3_656
C19 B3 H3A 125.7 . .
C19 B3 B2 59.1(8) . .
C19 B3 B5 95.4(13) . 3_656
C19 B3 B4 102.9(12) . .
B1 B3 H3A 127.0 3_656 .
B1 B3 B2 98.8(17) 3_656 .
B1 B3 B5 57.6(12) 3_656 3_656
B1 B3 B4 97.6(14) 3_656 .
B2 B3 H3A 126.9 . .
B2 B3 B5 92.0(13) . 3_656
B2 B3 B4 59.2(10) . .
B5 B3 H3A 132.8 3_656 .
B4 B3 H3A 126.7 . .
B4 B3 B5 47.5(12) . 3_656
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 B2 B1 60.1(13) . .
C19 B2 B3 57.9(10) . .
C19 B2 H2 125.5 . .
C19 B2 B5 103.8(12) . .
C19 B2 B4 103.3(13) . .
B1 B2 H2 121.2 . .
B1 B2 B5 58.5(11) . .
B3 B2 B1 109.6(16) . .
B3 B2 H2 120.2 . .
B3 B2 B5 109.3(13) . .
B5 B2 H2 122.7 . .
B4 B2 B1 107.1(16) . .
B4 B2 B3 61.0(9) . .
B4 B2 H2 123.0 . .
B4 B2 B5 60.0(9) . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
B1 B5 B3 54.5(14) . 3_656
B1 B5 B2 59.7(11) . .
B1 B5 H5A 128.9 . .
B1 B5 B4 106.6(13) . .
B3 B5 H5A 121.1 3_656 .
B2 B5 B3 108.7(11) . 3_656
B2 B5 H5A 119.6 . .
B4 B5 B1 106.5(19) 3_656 .
B4 B5 B3 61.0(12) 3_656 3_656
B4 B5 B3 119.8(14) . 3_656
B4 B5 B2 121.3(14) 3_656 .
B4 B5 B2 58.1(10) . .
B4 B5 H5A 113.6 . .
B4 B5 H5A 111.9 3_656 .
B4 B5 B4 77.4(17) 3_656 .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
H9BA C9B H9BB 109.5 . .
H9BA C9B H9BC 109.5 . .
H9BB C9B H9BC 109.5 . .
C7B C9B H9BA 109.5 . .
C7B C9B H9BB 109.5 . .
C7B C9B H9BC 109.5 . .
P1 C7B H7B 112.8 . .
C9B C7B P1 102.1(13) . .
C9B C7B H7B 112.8 . .
C9B C7B C8B 104.2(18) . .
C8B C7B P1 111.4(6) . .
C8B C7B H7B 112.8 . .
C7B C8B H8BA 109.5 . .
C7B C8B H8BB 109.5 . .
C7B C8B H8BC 109.5 . .
H8BA C8B H8BB 109.5 . .
H8BA C8B H8BC 109.5 . .
H8BB C8B H8BC 109.5 . .
B3 B4 B5 110.0(11) . .
B3 B4 B4 113.2(12) . 3_656
B3 B4 H4A 113.4 . .
B2 B4 B3 59.8(9) . .
B2 B4 B5 62.0(10) . .
B2 B4 B4 98.5(10) . 3_656
B2 B4 H4A 123.2 . .
B5 B4 B3 71.5(12) 3_656 .
B5 B4 B2 109.4(13) 3_656 .
B5 B4 B5 95.5(15) 3_656 .
B5 B4 B4 45.2(11) . 3_656
B5 B4 B4 57.5(15) 3_656 3_656
B5 B4 H4A 129.6 . .
B5 B4 H4A 121.5 3_656 .
B4 B4 H4A 128.6 3_656 .
C19A S1A Ni1 123.5(7) . .
S1A C19A B1A 114.4(16) . .
S1A C19A B3A 129.0(14) . .
S1A C19A B2A 122.5(11) . .
B3A C19A B1A 111.4(16) . .
B3A C19A B2A 62.8(9) . .
B2A C19A B1A 63.1(12) . .
C19A B1A H1A 120.5 3_656 .
C19A B1A H1A 119.4 . .
C19A B1A B2A 57.5(10) . .
C19A B1A B5A 106.5(14) . .
B3A B1A H1A 131.4 3_656 .
B2A B1A H1A 125.9 . .
B5A B1A H1A 124.3 . .
B5A B1A B2A 57.4(11) . .
C19A B3A H3AA 123.1 . .
C19A B3A B2A 58.9(10) . .
C19A B3A B4A 106.4(12) . .
B1A B3A H3AA 122.3 3_656 .
B2A B3A H3AA 118.7 . .
B5A B3A H3AA 110.1 3_656 .
B4A B3A H3AA 117.1 . .
B4A B3A B2A 57.2(12) . .
C19A B2A B1A 59.4(13) . .
C19A B2A B3A 58.2(10) . .
C19A B2A H2A 121.6 . .
C19A B2A B5A 110.8(15) . .
B1A B2A H2A 123.4 . .
B3A B2A B1A 105.0(15) . .
B3A B2A H2A 122.4 . .
B5A B2A B1A 60.5(11) . .
B5A B2A B3A 111.3(15) . .
B5A B2A H2A 118.4 . .
B4A B2A C19A 109.0(14) . .
B4A B2A B1A 108.5(17) . .
B4A B2A B3A 61.1(10) . .
B4A B2A H2A 120.1 . .
B4A B2A B5A 63.0(12) . .
B1A B5A H5AA 132.0 . .
B1A B5A B4A 105.8(13) . .
B3A B5A H5AA 116.1 3_656 .
B2A B5A B1A 62.1(12) . .
B2A B5A H5AA 136.4 . .
B2A B5A B4A 57.8(11) . .
B4A B5A H5AA 121.1 . .
B3A B4A B5A 108.9(12) . .
B3A B4A H4AA 119.0 . .
B2A B4A B3A 61.7(9) . .
B2A B4A B5A 59.2(11) . .
B2A B4A H4AA 135.3 . .
B5A B4A H4AA 130.2 . .
B4A B4A B3A 97.9(15) 3_656 .
B4A B4A B2A 120.1(12) 3_656 .
B4A B4A B5A 80.8(16) 3_656 .
B4A B4A H4AA 104.4 3_656 .
P1 C7A H7A 112.8 . .
C9A C7A P1 108.4(16) . .
C9A C7A H7A 112.8 . .
C8A C7A P1 110.4(8) . .
C8A C7A H7A 112.8 . .
C8A C7A C9A 98.7(15) . .
C7A C9A H9AA 109.5 . .
C7A C9A H9AB 109.5 . .
C7A C9A H9AC 109.5 . .
H9AA C9A H9AB 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C7A C8A H8AA 109.5 . .
C7A C8A H8AB 109.5 . .
C7A C8A H8AC 109.5 . .
H8AA C8A H8AB 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
P1 C10A H10A 100.7 . .
C12A C10A P1 116.8(13) . .
C12A C10A H10A 100.7 . .
C12A C10A C11A 126.0(17) . .
C11A C10A P1 107.0(12) . .
C11A C10A H10A 100.7 . .
C10A C12A H12D 109.5 . .
C10A C12A H12E 109.5 . .
C10A C12A H12F 109.5 . .
H12D C12A H12E 109.5 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
C10A C11A H11D 109.5 . .
C10A C11A H11E 109.5 . .
C10A C11A H11F 109.5 . .
H11D C11A H11E 109.5 . .
H11D C11A H11F 109.5 . .
H11E C11A H11F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P2 2.1572(13) .
Ni1 P1 2.1700(13) .
Ni1 S1 2.198(3) .
Ni1 C1 1.879(4) .
Ni1 S1A 2.276(4) .
P2 O2 1.649(3) .
P2 C13 1.822(5) .
P2 C16 1.828(5) .
P1 O1 1.648(3) .
P1 C10 1.896(16) .
P1 C7B 1.8004(10) .
P1 C7A 1.825(10) .
P1 C10A 1.727(19) .
S1 C19 1.866(18) .
O2 C6 1.391(5) .
O1 C2 1.393(5) .
C19 C19 1.63(4) 3_656
C19 B1 1.50(4) 3_656
C19 B1 1.73(3) .
C19 B3 1.66(3) .
C19 B2 1.677(19) .
C1 C6 1.387(5) .
C1 C2 1.388(6) .
C5 H5 0.9300 .
C5 C6 1.380(6) .
C5 C4 1.370(7) .
C2 C3 1.368(6) .
C4 H4 0.9300 .
C4 C3 1.364(7) .
C13 H13 0.9800 .
C13 C14 1.513(7) .
C13 C15 1.527(7) .
C3 H3 0.9300 .
C16 H16 0.9800 .
C16 C18 1.505(7) .
C16 C17 1.512(7) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
B1 H1 1.1000 .
B1 B3 1.68(5) 3_656
B1 B2 1.76(2) .
B1 B5 1.74(3) .
C10 H10 0.9800 .
C10 C12 1.540(7) .
C10 C11 1.540(7) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
B3 H3A 1.1000 .
B3 B2 1.742(19) .
B3 B5 1.91(3) 3_656
B3 B4 1.763(19) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
B2 H2 1.1000 .
B2 B5 1.80(2) .
B2 B4 1.73(3) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
B5 H5A 1.1000 .
B5 B4 1.766(19) .
B5 B4 1.49(4) 3_656
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C9B H9BA 0.9600 .
C9B H9BB 0.9600 .
C9B H9BC 0.9600 .
C9B C7B 1.5986(15) .
C7B H7B 0.9800 .
C7B C8B 1.5988(10) .
C8B H8BA 0.9600 .
C8B H8BB 0.9600 .
C8B H8BC 0.9600 .
B4 B4 2.04(4) 3_656
B4 H4A 1.1000 .
S1A C19A 1.62(2) .
C19A B1A 1.93(4) 3_656
C19A B1A 1.74(3) .
C19A B3A 1.69(3) .
C19A B2A 1.70(2) .
B1A H1A 1.1000 .
B1A B3A 1.98(4) 3_656
B1A B2A 1.80(3) .
B1A B5A 1.77(3) .
B3A H3AA 1.1000 .
B3A B2A 1.766(17) .
B3A B5A 1.78(4) 3_656
B3A B4A 1.756(19) .
B2A H2A 1.1000 .
B2A B5A 1.71(2) .
B2A B4A 1.69(3) .
B5A H5AA 1.1000 .
B5A B4A 1.78(2) .
B4A B4A 1.65(6) 3_656
B4A H4AA 1.1000 .
C7A H7A 0.9800 .
C7A C9A 1.5986(15) .
C7A C8A 1.5983(15) .
C9A H9AA 0.9600 .
C9A H9AB 0.9600 .
C9A H9AC 0.9600 .
C8A H8AA 0.9600 .
C8A H8AB 0.9600 .
C8A H8AC 0.9600 .
C10A H10A 0.9800 .
C10A C12A 1.540(7) .
C10A C11A 1.540(7) .
C12A H12D 0.9600 .
C12A H12E 0.9600 .
C12A H12F 0.9600 .
C11A H11D 0.9600 .
C11A H11E 0.9600 .
C11A H11F 0.9600 .
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_4
Ni1 P2 O2 C6 4.2(3) . .
Ni1 P2 C13 C14 49.1(4) . .
Ni1 P2 C13 C15 174.9(4) . .
Ni1 P2 C16 C18 -41.4(4) . .
Ni1 P2 C16 C17 83.9(5) . .
Ni1 P1 O1 C2 7.9(3) . .
Ni1 P1 C10 C12 -45.0(13) . .
Ni1 P1 C10 C11 -148.5(10) . .
Ni1 P1 C7B C9B 13.1(13) . .
Ni1 P1 C7B C8B -97.6(10) . .
Ni1 P1 C7A C9A 76.0(11) . .
Ni1 P1 C7A C8A -176.9(9) . .
Ni1 P1 C10A C12A -162.1(12) . .
Ni1 P1 C10A C11A -14.7(16) . .
Ni1 S1 C19 C19 -156.0(13) . 3_656
Ni1 S1 C19 B1 146.8(16) . .
Ni1 S1 C19 B1 -82(2) . 3_656
Ni1 S1 C19 B3 -4.4(13) . .
Ni1 S1 C19 B2 74.2(16) . .
Ni1 C1 C6 O2 2.7(5) . .
Ni1 C1 C6 C5 -176.0(3) . .
Ni1 C1 C2 O1 -4.3(5) . .
Ni1 C1 C2 C3 175.6(4) . .
Ni1 S1A C19A B1A -170.3(15) . .
Ni1 S1A C19A B1A -43.0(19) . 3_656
Ni1 S1A C19A B3A 37.6(16) . .
Ni1 S1A C19A B2A 117.2(13) . .
P2 Ni1 C1 C6 0.1(3) . .
P2 Ni1 C1 C2 -175.1(3) . .
P2 O2 C6 C1 -4.6(5) . .
P2 O2 C6 C5 174.2(3) . .
P1 Ni1 C1 C6 -177.4(3) . .
P1 Ni1 C1 C2 7.4(3) . .
P1 O1 C2 C1 -3.4(5) . .
P1 O1 C2 C3 176.7(4) . .
S1 Ni1 C1 C6 106.3(7) . .
S1 Ni1 C1 C2 -68.9(8) . .
S1 C19 B1 C19 95.4(14) . 3_656
S1 C19 B1 B3 127.4(13) . 3_656
S1 C19 B1 B2 -118.7(13) . .
S1 C19 B1 B5 -160.8(16) . .
S1 C19 B3 B1 -112.2(15) . 3_656
S1 C19 B3 B2 116.3(12) . .
S1 C19 B3 B5 -154.6(11) . 3_656
S1 C19 B3 B4 157.8(12) . .
S1 C19 B2 B1 102(2) . .
S1 C19 B2 B3 -113.3(18) . .
S1 C19 B2 B5 142.3(15) . .
S1 C19 B2 B4 -155.9(14) . .
O2 P2 C13 C14 -67.0(4) . .
O2 P2 C13 C15 58.8(4) . .
O2 P2 C16 C18 73.3(4) . .
O2 P2 C16 C17 -161.3(5) . .
O1 P1 C10 C12 68.3(11) . .
O1 P1 C10 C11 -35.3(12) . .
O1 P1 C7B C9B -94.5(12) . .
O1 P1 C7B C8B 154.8(10) . .
O1 P1 C7A C9A -42.3(12) . .
O1 P1 C7A C8A 64.8(10) . .
O1 P1 C10A C12A -46.4(15) . .
O1 P1 C10A C11A 101.0(12) . .
O1 C2 C3 C4 -179.9(4) . .
C19 C19 B1 B3 32.0(13) 3_656 3_656
C19 C19 B1 B2 145.9(17) 3_656 .
C19 C19 B1 B5 104(3) 3_656 .
C19 C19 B3 B1 35.9(15) 3_656 3_656
C19 C19 B3 B2 -95.6(17) 3_656 .
C19 C19 B3 B5 -6.5(17) 3_656 3_656
C19 C19 B3 B4 -54.1(19) 3_656 .
C19 C19 B2 B1 -28.1(19) 3_656 .
C19 C19 B2 B3 116.6(14) 3_656 .
C19 C19 B2 B5 12.3(17) 3_656 .
C19 C19 B2 B4 74.1(15) 3_656 .
C19 B1 B2 C19 31.0(16) 3_656 .
C19 B1 B2 B3 -31.2(16) . .
C19 B1 B2 B3 0(3) 3_656 .
C19 B1 B2 B5 -132(2) . .
C19 B1 B2 B5 -101(3) 3_656 .
C19 B1 B2 B4 -65(2) 3_656 .
C19 B1 B2 B4 -95.8(15) . .
C19 B1 B5 B3 -111(3) . 3_656
C19 B1 B5 B3 -48.1(18) 3_656 3_656
C19 B1 B5 B2 39.9(15) . .
C19 B1 B5 B2 103(2) 3_656 .
C19 B1 B5 B4 -14(2) 3_656 3_656
C19 B1 B5 B4 -77(2) . 3_656
C19 B1 B5 B4 4(3) . .
C19 B1 B5 B4 67(2) 3_656 .
C19 B3 B2 B1 32.1(16) . .
C19 B3 B2 B5 94.5(13) . .
C19 B3 B2 B4 131.3(15) . .
C19 B3 B4 B2 -41.4(12) . .
C19 B3 B4 B5 -4(2) . .
C19 B3 B4 B5 85.5(14) . 3_656
C19 B3 B4 B4 45(2) . 3_656
C19 B2 B5 B1 -41.2(18) . .
C19 B2 B5 B3 -16.4(16) . 3_656
C19 B2 B5 B4 50.5(19) . 3_656
C19 B2 B5 B4 97.6(14) . .
C19 B2 B4 B3 40.9(12) . .
C19 B2 B4 B5 -98.4(13) . .
C19 B2 B4 B5 -12.6(17) . 3_656
C19 B2 B4 B4 -71.1(15) . 3_656
C1 C2 C3 C4 0.2(7) . .
C5 C4 C3 C2 0.1(8) . .
C6 C1 C2 O1 -179.9(4) . .
C6 C1 C2 C3 0.0(6) . .
C6 C5 C4 C3 -0.4(8) . .
C2 C1 C6 O2 178.3(3) . .
C2 C1 C6 C5 -0.4(6) . .
C4 C5 C6 O2 -178.1(4) . .
C4 C5 C6 C1 0.6(7) . .
C13 P2 O2 C6 128.7(3) . .
C13 P2 C16 C18 179.7(4) . .
C13 P2 C16 C17 -54.9(5) . .
C16 P2 O2 C6 -120.0(3) . .
C16 P2 C13 C14 -171.7(3) . .
C16 P2 C13 C15 -45.9(5) . .
B1 C19 B1 C19 -42(3) 3_656 3_656
B1 C19 B1 B3 -10(3) 3_656 3_656
B1 C19 B1 B2 103.6(18) 3_656 .
B1 C19 B1 B5 61(2) 3_656 .
B1 C19 B3 B1 97(3) . 3_656
B1 C19 B3 B2 -131.5(16) 3_656 .
B1 C19 B3 B2 -34.6(19) . .
B1 C19 B3 B5 -42.4(14) 3_656 3_656
B1 C19 B3 B5 54(2) . 3_656
B1 C19 B3 B4 -90.0(17) 3_656 .
B1 C19 B3 B4 7(2) . .
B1 C19 B2 B1 -99(2) 3_656 .
B1 C19 B2 B3 144.8(19) . .
B1 C19 B2 B3 45.6(18) 3_656 .
B1 C19 B2 B5 -59(2) 3_656 .
B1 C19 B2 B5 40.4(17) . .
B1 C19 B2 B4 102.3(18) . .
B1 C19 B2 B4 3(2) 3_656 .
B1 B3 B2 C19 -37.6(11) 3_656 .
B1 B3 B2 B1 -5.5(18) 3_656 .
B1 B3 B2 B5 56.9(15) 3_656 .
B1 B3 B2 B4 93.7(15) 3_656 .
B1 B3 B4 B2 -95.7(18) 3_656 .
B1 B3 B4 B5 31.2(16) 3_656 3_656
B1 B3 B4 B5 -58(2) 3_656 .
B1 B3 B4 B4 -9(2) 3_656 3_656
B1 B2 B5 B3 24.8(18) . 3_656
B1 B2 B5 B4 139(2) . .
B1 B2 B5 B4 92(2) . 3_656
B1 B2 B4 B3 103.3(16) . .
B1 B2 B4 B5 -36.0(15) . .
B1 B2 B4 B5 50(2) . 3_656
B1 B2 B4 B4 -8.6(19) . 3_656
B1 B5 B4 B3 0(2) . .
B1 B5 B4 B2 36.4(18) . .
B1 B5 B4 B5 -73(2) . 3_656
B1 B5 B4 B4 -103.7(19) . 3_656
C10 P1 O1 C2 -111.3(5) . .
C10 P1 C7B C9B 162.9(13) . .
C10 P1 C7B C8B 52.2(12) . .
B3 C19 B1 C19 -111.1(14) . 3_656
B3 C19 B1 B3 -79(2) . 3_656
B3 C19 B1 B2 34.8(18) . .
B3 C19 B1 B5 -7(3) . .
B3 C19 B2 B1 -145(2) . .
B3 C19 B2 B5 -104.4(14) . .
B3 C19 B2 B4 -42.5(12) . .
B3 B1 B2 C19 100(3) 3_656 .
B3 B1 B2 B3 69(3) 3_656 .
B3 B1 B2 B5 -32.3(19) 3_656 .
B3 B1 B2 B4 4(3) 3_656 .
B3 B1 B5 B2 150.8(19) 3_656 .
B3 B1 B5 B4 33.7(16) 3_656 3_656
B3 B1 B5 B4 115.1(18) 3_656 .
B3 B2 B5 B1 -101.6(18) . .
B3 B2 B5 B3 -76.8(14) . 3_656
B3 B2 B5 B4 -10(2) . 3_656
B3 B2 B5 B4 37.2(12) . .
B3 B2 B4 B5 -139.3(13) . .
B3 B2 B4 B5 -53.5(15) . 3_656
B3 B2 B4 B4 -111.9(16) . 3_656
B3 B5 B4 B3 58(2) 3_656 .
B3 B5 B4 B2 94.6(16) 3_656 .
B3 B5 B4 B5 -15(2) 3_656 3_656
B3 B5 B4 B4 -45.5(12) 3_656 3_656
B2 C19 B1 C19 -145.9(17) . 3_656
B2 C19 B1 B3 -113.9(18) . 3_656
B2 C19 B1 B5 -42.1(16) . .
B2 C19 B3 B1 131.5(16) . 3_656
B2 C19 B3 B5 89.1(13) . 3_656
B2 C19 B3 B4 41.5(13) . .
B2 B1 B5 B3 -150.8(19) . 3_656
B2 B1 B5 B4 -35.7(17) . .
B2 B1 B5 B4 -117.0(17) . 3_656
B2 B3 B4 B5 37.8(14) . .
B2 B3 B4 B5 126.9(14) . 3_656
B2 B3 B4 B4 86.4(15) . 3_656
B2 B5 B4 B3 -36.8(13) . .
B2 B5 B4 B5 -109.1(12) . 3_656
B2 B5 B4 B4 -140.1(13) . 3_656
B5 B1 B2 C19 132(2) . .
B5 B1 B2 B3 101.2(15) . .
B5 B1 B2 B4 36.6(16) . .
B5 B3 B2 C19 -95.1(14) 3_656 .
B5 B3 B2 B1 -63.0(17) 3_656 .
B5 B3 B2 B5 -0.6(14) 3_656 .
B5 B3 B2 B4 36.1(12) 3_656 .
B5 B3 B4 B2 -126.9(14) 3_656 .
B5 B3 B4 B5 -89.2(17) 3_656 .
B5 B3 B4 B4 -40.5(16) 3_656 3_656
B5 B2 B4 B3 139.3(13) . .
B5 B2 B4 B5 85.8(16) . 3_656
B5 B2 B4 B4 27.4(11) . 3_656
C7B P1 O1 C2 135.8(4) . .
C7B P1 C10 C12 161.0(11) . .
C7B P1 C10 C11 57.4(13) . .
B4 B3 B2 C19 -131.3(15) . .
B4 B3 B2 B1 -99.2(17) . .
B4 B3 B2 B5 -36.7(11) . .
B4 B2 B5 B1 -139(2) . .
B4 B2 B5 B3 -114.0(16) . 3_656
B4 B2 B5 B4 -47.1(18) . 3_656
B4 B5 B4 B3 103.3(18) 3_656 .
B4 B5 B4 B2 140.1(13) 3_656 .
B4 B5 B4 B5 31.0(17) 3_656 3_656
S1A Ni1 C1 C6 38.5(9) . .
S1A Ni1 C1 C2 -136.7(7) . .
S1A C19A B1A C19A 115.0(10) . 3_656
S1A C19A B1A B3A 155.1(12) . 3_656
S1A C19A B1A B2A -115.5(14) . .
S1A C19A B1A B5A -146.7(18) . .
S1A C19A B3A B1A -107.5(16) . 3_656
S1A C19A B3A B2A 111.1(14) . .
S1A C19A B3A B5A -131.9(13) . 3_656
S1A C19A B3A B4A 144.4(15) . .
S1A C19A B2A B1A 103(2) . .
S1A C19A B2A B3A -120.8(17) . .
S1A C19A B2A B5A 136.3(16) . .
S1A C19A B2A B4A -156.2(15) . .
C19A B1A B2A C19A 50.0(15) 3_656 .
C19A B1A B2A B3A -37.6(16) . .
C19A B1A B2A B3A 12(2) 3_656 .
C19A B1A B2A B5A -144(2) . .
C19A B1A B2A B5A -94(2) 3_656 .
C19A B1A B2A B4A -52(2) 3_656 .
C19A B1A B2A B4A -101.6(15) . .
C19A B1A B5A B3A -94(2) . 3_656
C19A B1A B5A B3A -21.5(12) 3_656 3_656
C19A B1A B5A B2A 104.0(17) 3_656 .
C19A B1A B5A B2A 31.2(17) . .
C19A B1A B5A B4A 65(2) 3_656 .
C19A B1A B5A B4A -8(3) . .
C19A B3A B2A B1A 38.2(16) . .
C19A B3A B2A B5A 101.9(16) . .
C19A B3A B2A B4A 141.2(16) . .
C19A B3A B4A B2A -34.0(14) . .
C19A B3A B4A B5A 3(2) . .
C19A B3A B4A B4A 86.0(16) . 3_656
C19A B2A B5A B1A -32.9(19) . .
C19A B2A B5A B3A 19.4(18) . 3_656
C19A B2A B5A B4A 101.4(15) . .
C19A B2A B4A B3A 34.3(12) . .
C19A B2A B4A B5A -104.2(16) . .
C19A B2A B4A B4A -48(2) . 3_656
B1A C19A B1A C19A -18(2) 3_656 3_656
B1A C19A B1A B3A 22(2) 3_656 3_656
B1A C19A B1A B2A 111.8(17) 3_656 .
B1A C19A B1A B5A 81(2) 3_656 .
B1A C19A B3A B1A 99.8(18) . 3_656
B1A C19A B3A B2A -41.6(18) . .
B1A C19A B3A B2A -141.4(14) 3_656 .
B1A C19A B3A B5A 75(2) . 3_656
B1A C19A B3A B5A -24.4(13) 3_656 3_656
B1A C19A B3A B4A -8(2) . .
B1A C19A B3A B4A -108.1(16) 3_656 .
B1A C19A B2A B1A -96.5(19) 3_656 .
B1A C19A B2A B3A 136.1(19) . .
B1A C19A B2A B3A 39.7(15) 3_656 .
B1A C19A B2A B5A -63.2(19) 3_656 .
B1A C19A B2A B5A 33.3(18) . .
B1A C19A B2A B4A 4(2) 3_656 .
B1A C19A B2A B4A 100.7(19) . .
B1A B3A B2A C19A -36.6(13) 3_656 .
B1A B3A B2A B1A 2(2) 3_656 .
B1A B3A B2A B5A 65(2) 3_656 .
B1A B3A B2A B4A 104.6(18) 3_656 .
B1A B3A B4A B2A -101.1(19) 3_656 .
B1A B3A B4A B5A -64(2) 3_656 .
B1A B3A B4A B4A 19(2) 3_656 3_656
B1A B2A B5A B3A 52.3(18) . 3_656
B1A B2A B5A B4A 134.2(19) . .
B1A B2A B4A B3A 97.4(15) . .
B1A B2A B4A B5A -41.1(16) . .
B1A B2A B4A B4A 15(2) . 3_656
B1A B5A B4A B3A 3(3) . .
B1A B5A B4A B2A 41.2(18) . .
B1A B5A B4A B4A -92.2(19) . 3_656
B3A C19A B1A C19A -88.0(13) . 3_656
B3A C19A B1A B3A -48(2) . 3_656
B3A C19A B1A B2A 41.5(16) . .
B3A C19A B1A B5A 10(3) . .
B3A C19A B2A B1A -136.1(19) . .
B3A C19A B2A B5A -102.8(15) . .
B3A C19A B2A B4A -35.4(13) . .
B3A B1A B2A C19A 101(2) 3_656 .
B3A B1A B2A B3A 63.2(17) 3_656 .
B3A B1A B2A B5A -43.0(13) 3_656 .
B3A B1A B2A B4A -0.7(18) 3_656 .
B3A B1A B5A B2A 125.4(15) 3_656 .
B3A B1A B5A B4A 86.4(17) 3_656 .
B3A B2A B5A B1A -95.7(18) . .
B3A B2A B5A B3A -43.4(16) . 3_656
B3A B2A B5A B4A 38.5(13) . .
B3A B2A B4A B5A -138.5(14) . .
B3A B2A B4A B4A -83(2) . 3_656
B3A B5A B4A B3A 70.8(18) 3_656 .
B3A B5A B4A B2A 108.9(14) 3_656 .
B3A B5A B4A B4A -24.5(11) 3_656 3_656
B2A C19A B1A C19A -129.5(14) . 3_656
B2A C19A B1A B3A -89.4(17) . 3_656
B2A C19A B1A B5A -31.2(19) . .
B2A C19A B3A B1A 141.4(14) . 3_656
B2A C19A B3A B5A 117.0(15) . 3_656
B2A C19A B3A B4A 33.3(14) . .
B2A B1A B5A B3A -125.4(15) . 3_656
B2A B1A B5A B4A -39.1(17) . .
B2A B3A B4A B5A 37.0(14) . .
B2A B3A B4A B4A 120.0(15) . 3_656
B2A B5A B4A B3A -38.1(14) . .
B2A B5A B4A B4A -133.4(12) . 3_656
B5A B1A B2A C19A 144(2) . .
B5A B1A B2A B3A 106.3(17) . .
B5A B1A B2A B4A 42.3(16) . .
B5A B3A B2A C19A -98.9(18) 3_656 .
B5A B3A B2A B1A -61(2) 3_656 .
B5A B3A B2A B5A 3(2) 3_656 .
B5A B3A B2A B4A 42.4(18) 3_656 .
B5A B3A B4A B2A -145.3(14) 3_656 .
B5A B3A B4A B5A -108.2(17) 3_656 .
B5A B3A B4A B4A -25.3(14) 3_656 3_656
B5A B2A B4A B3A 138.5(14) . .
B5A B2A B4A B4A 56(2) . 3_656
B4A B3A B2A C19A -141.2(16) . .
B4A B3A B2A B1A -103.1(17) . .
B4A B3A B2A B5A -39.4(14) . .
B4A B2A B5A B1A -134.2(19) . .
B4A B2A B5A B3A -82.0(15) . 3_656
C7A P1 O1 C2 128.7(4) . .
C7A P1 C10A C12A 72.5(16) . .
C7A P1 C10A C11A -140.1(13) . .
C10A P1 O1 C2 -119.8(6) . .
C10A P1 C7A C9A -151.2(12) . .
C10A P1 C7A C8A -44.0(11) . .
