#------------------------------------------------------------------------------
#$Date: 2021-12-07 04:55:11 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271162 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243658.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_7243658
loop_
_publ_author_name
'Chen, Chen'
'Li, Dan'
'Cao, Guanyue'
'Qin, Zhonghe'
'Xu, Yi'
'Liu, Xiujun'
'Li, Qizhao'
'Xie, Yongshu'
'Li, Chengjie'
_publ_section_title
;
 Solvent-regulated biomorphs from the intense π,π-mediated assemblies of
 tetracenequinone fused porphyrin
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              7565
_journal_page_last               7569
_journal_paper_doi               10.1039/D1CE01173A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '0.998(C140.6 H117.831 N4 Ni O8)'
_chemical_formula_sum            'C140.3 H117.1 N4 Ni O8'
_chemical_formula_weight         2045.79
_chemical_name_systematic        Ni4TQ
_space_group_crystal_system      tetragonal
_space_group_IT_number           81
_space_group_name_Hall           'P -4'
_space_group_name_H-M_alt        'P -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.4751(3)
_cell_length_b                   20.4751(3)
_cell_length_c                   13.4593(10)
_cell_measurement_reflns_used    5584
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      67.9430
_cell_measurement_theta_min      3.0020
_cell_volume                     5642.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -11.00   0.50    0.05    --  -36.74 -47.00  -3.00  194
  2  ω     12.00  98.00   0.50    0.05    --   36.74-121.00 127.00  172
  3  ω   -167.00 -91.00   0.50    0.13    -- -100.00 -47.00  -3.00  152
  4  ω   -112.00 -35.00   0.50    0.13    -- -100.00 121.00-149.00  154
  5  ω   -157.00 -98.00   0.50    0.13    -- -100.00 -74.00-160.00  118
  6  ω   -121.00 -76.00   0.50    0.05    --  -36.74-179.00-150.00   90
  7  ω    -73.00 -48.00   0.50    0.05    --  -36.74-179.00   0.00   50
  8  ω    -19.00  65.00   0.50    0.05    --   36.74 -57.00 -60.00  168
  9  ω   -132.00 -99.00   0.50    0.13    -- -100.00  61.00   0.00   66
 10  ω    -55.00 -28.00   0.50    0.13    -- -100.00  61.00   0.00   54
 11  ω   -120.00 -90.00   0.50    0.13    -- -100.00-111.00   0.00   60
 12  ω     30.00  55.00   0.50    0.13    --  110.24 -94.00 -60.00   50
 13  ω     34.00  78.00   0.50    0.13    --  110.24 -94.00-180.00   88
 14  ω     27.00 111.00   0.50    0.13    --  110.24-111.00 150.00  168
 15  ω     28.00 112.00   0.50    0.13    --  110.24-111.00 -30.00  168
 16  ω     26.00 101.00   0.50    0.13    --  110.24 -94.00 -30.00  150
 17  ω     25.00 104.00   0.50    0.13    --  110.24 -94.00 150.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0067455000
_diffrn_orient_matrix_UB_12      0.0147644000
_diffrn_orient_matrix_UB_13      0.1117787000
_diffrn_orient_matrix_UB_21      -0.0611860000
_diffrn_orient_matrix_UB_22      0.0415796000
_diffrn_orient_matrix_UB_23      -0.0213941000
_diffrn_orient_matrix_UB_31      -0.0433101000
_diffrn_orient_matrix_UB_32      -0.0608821000
_diffrn_orient_matrix_UB_33      0.0125763000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23848
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.443
_diffrn_reflns_theta_min         2.158
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (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    1.204
_exptl_crystal_description       block
_exptl_crystal_F_000             2158
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 2298 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.50(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         9343
_refine_ls_number_restraints     992
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1453P)²+0.4544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2207
_reflns_Friedel_coverage         0.661
_reflns_Friedel_fraction_full    0.749
_reflns_Friedel_fraction_max     0.686
_reflns_number_gt                6673
_reflns_number_total             9343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01173a2.cif
_cod_data_source_block           ni
_cod_depositor_comments
'Adding full bibliography for 7243657--7243658.cif.'
_cod_original_cell_volume        5642.5(5)
_cod_original_formula_sum        'C140.30 H117.10 N4 Ni O8'
_cod_database_code               7243658
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C140H116N4NiO8
_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   0.898
_shelx_estimated_absorpt_t_min   0.868
_reflns_odcompleteness_completeness 98.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C2 = C4-C1
 1.57 with sigma of 0.02
 C024-C01A = C01W-C01A = C021-C01A
 1.57 with sigma of 0.02
 C4-C2
 1.6 with sigma of 0.02
 C4-C3
 1.57 with sigma of 0.02
 C4-C1
 1.6 with sigma of 0.02
 C4-C3 = C4-C2
 1.7 with sigma of 0.02
 C4-C3 = C4-C2 = C4-C1
 1.7 with sigma of 0.02
 C1-C2
 2.44 with sigma of 0.04
 C3-C1
 2.44 with sigma of 0.04
 C2A-C3A
 1.7 with sigma of 0.04
 C3-C2
 2.7 with sigma of 0.04
 C018-C12
 3 with sigma of 0.04
 C11-C12
 2.7 with sigma of 0.04
 C0-C12
 2.7 with sigma of 0.04
 C01S-C16
 2.7 with sigma of 0.04
 C16-C01Y
 2.7 with sigma of 0.04
 C01T-C01V
 2.7 with sigma of 0.04
 C01X-C01V
 2.7 with sigma of 0.04
 C14-C025
 2.6 with sigma of 0.04
 C7-C01V
 2.6 with sigma of 0.04
 C025-C022 \\sim C022-C01U \\sim C14-C022
 with sigma of 0.02
 C024-C01A \\sim C01W-C01A \\sim C021-C01A
 with sigma of 0.02
 C01J-C010 \\sim C01B-C010 \\sim C01B-C00G \\sim C00P-C00G \\sim C018-C00P
\\sim C01J-C018
 with sigma of 0.02
 C4-C2 \\sim C4-C1 \\sim C4-C3
 with sigma of 0.02
 C9-C10 \\sim C9-C10A
 with sigma of 0.02
 C8-C6 \\sim C8-C6A
 with sigma of 0.04
 C10-C5 \\sim C10A-C5A
 with sigma of 0.02
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 C8-C7 \\sim C8-C7A
 with sigma of 0.02
 C6-C4 \\sim C6A-C4
 with sigma of 0.04
 C9-C5 \\sim C9-C5A
 with sigma of 0.04
 C10-C6 \\sim C10A-C6A
 with sigma of 0.04
 C7-C5 \\sim C7A-C5A
 with sigma of 0.04
 C10-C4 \\sim C10A-C4
 with sigma of 0.04
 C01Q-C6 \\sim C01Q-C6A
 with sigma of 0.04
 C6-C5 \\sim C6A-C5A
 with sigma of 0.02
 C7-C01Q \\sim C7A-C01Q
 with sigma of 0.02
 C5-C4 \\sim C5A-C4
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C4-C2 \\sim C4-C2A
 with sigma of 0.02
 C1-C4 \\sim C1A-C4
 with sigma of 0.02
 C3-C4 \\sim C3A-C4
 with sigma of 0.04
 C4-C3A \\sim C4-C2A \\sim C4-C1A
 with sigma of 0.02
 C01X-C01Q \\sim C01S-C01Q \\sim C01V-C01Q
 with sigma of 0.02
 C5-C4 \\sim C5A-C2A
 with sigma of 0.02
 C01A-C01W \\sim C01A-C11
 with sigma of 0.02
 C01A-C021 \\sim C01A-C0
 with sigma of 0.02
 C01A-C024 \\sim C01A-C12
 with sigma of 0.02
 C01W-C01A \\sim C11-C01A \\sim C024-C01A \\sim C12-C01A \\sim C021-C01A \\sim
C01A-C0
 with sigma of 0.02
 C01U-C022 \\sim C15-C022
 with sigma of 0.02
 C14-C022 \\sim C14A-C022
 with sigma of 0.02
 C022-C025 \\sim C022-C13
 with sigma of 0.02
 C14-C022 \\sim C13-C022 \\sim C025-C022 \\sim C15-C022 \\sim C14A-C022 \\sim
C022-C01U
 with sigma of 0.02
 C01T-C01Q \\sim C01S-C01Q
 with sigma of 0.02
 C01S-C01Q \\sim C01Y-C01Q \\sim C16-C01Q
 with sigma of 0.02
 C01V-C01Q \\sim C01T-C01Q \\sim C01X-C01Q
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C00G \\sim C00P \\sim C01B \\sim C01J \\sim C010 \\sim C018: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C01A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C10) = Uanis(C10A)
Uanis(C4) = Uanis(C4A)
Uanis(C12) = Uanis(C024)
Uanis(C01S) = Uanis(C01T)
Uanis(C01X) = Uanis(C01Y)
Uanis(C01V) = Uanis(C16)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H8B)=Sof(C10A)=Sof(H10A)=1-FVAR(1)
 Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H8A)=Sof(C10)=Sof(H10)=FVAR(1)
 Sof(C1A)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(2)
 Sof(C4)=1-FVAR(3)
 Sof(C4A)=FVAR(3)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 1-FVAR(4)
 Sof(C01W)=Sof(H01Z)=Sof(HB)=Sof(HC)=Sof(C021)=Sof(H02A)=Sof(H02B)=Sof(H02C)=
 FVAR(4)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=1-FVAR(5)
 Sof(C01U)=Sof(H01Y)=Sof(H)=Sof(HA)=Sof(C14)=Sof(H14B)=Sof(H14C)=Sof(C025)=
 FVAR(5)
 Sof(C01Y)=Sof(H01M)=Sof(H01O)=Sof(H01Q)=1-FVAR(6)
 Sof(C01X)=Sof(H01J)=Sof(H01K)=Sof(H01L)=FVAR(6)
 Sof(C01S)=Sof(H01A)=Sof(H01B)=Sof(H01C)=FVAR(7)
 Sof(C01T)=Sof(H01D)=Sof(H01E)=Sof(H01F)=FVAR(8)
 Fixed Sof: H1AA(0.75) C01V(0.5) H01G(0.5) H01H(0.5) H01I(0.5) H4AA(0.5)
 H4AB(0.5) H4AC(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C0(0.5) H0A(0.5)
 H0B(0.5) H0C(0.5) H14A(0.8) H14D(0.75) H14E(0.5) H14F(0.5) C024(0.5) H02D(0.5)
 H02E(0.5) H02F(0.5) H02G(0.3) H02H(0.3) H02I(0.3)
6.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), C00R(H00R), C00U(H00U), C00Z(H00Z), C01N(H01N),
 C01P(H01P), C6(H6), C6A(H6A), C8(H8A), C8(H8B), C009(H009), C10(H10),
 C10A(H10A), C00C(H00C), C00P(H00P), C00Q(H00Q), C01B(H01R), C01C(H01S),
 C01E(H01T), C01I(H01U), C01J(H01V), C01M(H01W), C01O(H01X), C012(H012)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC), C01S(H01A,H01B,H01C), C01T(H01D,H01E,
 H01F), C01V(H01G,H01H,H01I), C01X(H01J,H01K,H01L), C01Y(H01M,H01O,H01Q),
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC),
 C16(H16A,H16B,H16C), C0(H0A,H0B,H0C), C01U(H01Y,H,HA), C01W(H01Z,HB,HC),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C14A(H14D,H14E,H14F), C15(H15A,H15B,H15C), C021(H02A,H02B,H02C),
 C024(H02D,H02E,H02F), C025(H02G,H02H,H02I)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.870
_oxdiff_exptl_absorpt_empirical_full_min 0.780
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -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
Ni01 Ni 0.5000 0.5000 0.5000 0.0524(7) Uani 1 4 d S TU P . .
O003 O 0.5866(3) 0.8625(2) 0.7186(6) 0.080(2) Uani 1 1 d . U . . .
O004 O 0.8101(2) 0.7399(2) 0.6109(6) 0.0734(19) Uani 1 1 d . U . . .
N008 N 0.5474(2) 0.5778(2) 0.5139(6) 0.0528(17) Uani 1 1 d . U . . .
C00B C 0.4566(3) 0.6537(3) 0.5477(8) 0.060(2) Uani 1 1 d . U . . .
C00F C 0.7612(3) 0.8347(3) 0.6756(8) 0.062(2) Uani 1 1 d . U . . .
C00H C 0.6934(3) 0.7395(3) 0.6106(8) 0.061(2) Uani 1 1 d . U . . .
C00J C 0.6311(3) 0.6503(3) 0.5459(8) 0.063(2) Uani 1 1 d . U . . .
C00K C 0.6370(3) 0.7696(3) 0.6444(7) 0.057(2) Uani 1 1 d . U . . .
C00M C 0.8852(4) 1.0221(4) 0.7840(10) 0.100(3) Uani 1 1 d . U . . .
H00M H 0.9251 1.0428 0.7933 0.120 Uiso 1 1 calc R U . . .
C00O C 0.5762(3) 0.7376(3) 0.6325(8) 0.062(2) Uani 1 1 d . U . . .
H00O H 0.5383 0.7565 0.6576 0.075 Uiso 1 1 calc R U . . .
C00R C 0.8192(4) 0.8659(3) 0.6879(9) 0.073(3) Uani 1 1 d . U . . .
H00R H 0.8573 0.8454 0.6670 0.087 Uiso 1 1 calc R U . . .
C00S C 0.6378(3) 0.8354(3) 0.6932(8) 0.063(2) Uani 1 1 d . U . . .
C00T C 0.5729(3) 0.6790(3) 0.5842(7) 0.057(2) Uani 1 1 d . U . . .
C00U C 0.8247(4) 1.0573(4) 0.8123(10) 0.095(3) Uani 1 1 d . U . . .
H00U H 0.8260 1.0998 0.8369 0.114 Uiso 1 1 calc R U . . .
C00Z C 0.8847(4) 0.9619(4) 0.7457(10) 0.093(3) Uani 1 1 d . U . . .
H00Z H 0.9234 0.9413 0.7279 0.112 Uiso 1 1 calc R U . . .
C1 C 0.3838(12) 0.8046(11) 0.9246(19) 0.104(7) Uani 0.439(16) 1 d D U P A 1
H1A H 0.3519 0.8093 0.9765 0.156 Uiso 0.439(16) 1 calc R U P A 1
H1B H 0.4010 0.8467 0.9075 0.156 Uiso 0.439(16) 1 calc R U P A 1
H1C H 0.4186 0.7770 0.9473 0.156 Uiso 0.439(16) 1 calc R U P A 1
C1A C 0.3544(15) 0.7084(12) 0.894(3) 0.133(9) Uani 0.561(16) 1 d D U P A 2
H1AA H 0.3150 0.7310 0.8763 0.200 Uiso 0.75 1 calc R U P A 2
H1AB H 0.3523 0.6964 0.9633 0.200 Uiso 0.561(16) 1 calc R U P A 2
H1AC H 0.3588 0.6698 0.8546 0.200 Uiso 0.561(16) 1 calc R U P A 2
C01K C 0.7655(4) 0.9629(3) 0.7567(9) 0.078(3) Uani 1 1 d . U . . .
C01N C 0.7667(4) 1.0246(3) 0.8008(10) 0.093(3) Uani 1 1 d . U . . .
H01N H 0.7280 1.0437 0.8224 0.111 Uiso 1 1 calc R U . . .
C01P C 0.7053(4) 0.9308(3) 0.7452(9) 0.079(3) Uani 1 1 d . U . . .
H01P H 0.6669 0.9511 0.7657 0.094 Uiso 1 1 calc R U . . .
C01Q C 0.4249(4) 0.9006(3) 0.5336(9) 0.101(3) Uani 1 1 d D U . . .
C01S C 0.3777(8) 0.9006(6) 0.4474(13) 0.127(4) Uani 0.78(2) 1 d D U P B 2
H01A H 0.3343 0.8930 0.4716 0.191 Uiso 0.78(2) 1 calc R U P B 2
H01B H 0.3895 0.8668 0.4015 0.191 Uiso 0.78(2) 1 calc R U P B 2
H01C H 0.3794 0.9422 0.4145 0.191 Uiso 0.78(2) 1 calc R U P B 2
C01T C 0.3437(9) 0.9131(12) 0.546(3) 0.127(4) Uani 0.372(18) 1 d D U P B 1
H01D H 0.3361 0.9562 0.5716 0.191 Uiso 0.372(18) 1 calc R U P B 1
H01E H 0.3258 0.8814 0.5906 0.191 Uiso 0.372(18) 1 calc R U P B 1
H01F H 0.3230 0.9090 0.4821 0.191 Uiso 0.372(18) 1 calc R U P B 1
C01V C 0.4387(10) 0.9489(12) 0.6302(19) 0.102(5) Uani 0.5 1 d D U P B 1
H01G H 0.4255 0.9927 0.6141 0.154 Uiso 0.5 1 calc R U P B 1
H01H H 0.4844 0.9485 0.6459 0.154 Uiso 0.5 1 calc R U P B 1
H01I H 0.4142 0.9337 0.6863 0.154 Uiso 0.5 1 calc R U P B 1
C01X C 0.415(2) 0.943(2) 0.435(2) 0.106(4) Uani 0.160(11) 1 d D U P B 1
H01J H 0.3852 0.9212 0.3918 0.160 Uiso 0.160(11) 1 calc R U P B 1
H01K H 0.4567 0.9478 0.4022 0.160 Uiso 0.160(11) 1 calc R U P B 1
H01L H 0.3987 0.9852 0.4525 0.160 Uiso 0.160(11) 1 calc R U P B 1
C01Y C 0.4938(5) 0.9027(5) 0.4825(12) 0.106(4) Uani 0.840(11) 1 d D U P B 2
H01M H 0.4963 0.8692 0.4328 0.160 Uiso 0.840(11) 1 calc R U P B 2
H01O H 0.5271 0.8955 0.5315 0.160 Uiso 0.840(11) 1 calc R U P B 2
H01Q H 0.5002 0.9446 0.4520 0.160 Uiso 0.840(11) 1 calc R U P B 2
C2 C 0.2724(8) 0.7763(14) 0.828(2) 0.144(9) Uani 0.439(16) 1 d D U P A 1
H2A H 0.2557 0.7606 0.8906 0.217 Uiso 0.439(16) 1 calc R U P A 1
H2B H 0.2558 0.7498 0.7753 0.217 Uiso 0.439(16) 1 calc R U P A 1
H2C H 0.2590 0.8208 0.8187 0.217 Uiso 0.439(16) 1 calc R U P A 1
C2A C 0.4122(9) 0.7523(9) 0.8776(15) 0.117(5) Uani 0.561(16) 1 d D U P A 2
C3 C 0.3362(15) 0.7016(11) 0.877(3) 0.118(8) Uani 0.439(16) 1 d D U P A 1
H3A H 0.3766 0.6783 0.8848 0.178 Uiso 0.439(16) 1 calc R U P A 1
H3B H 0.3075 0.6774 0.8347 0.178 Uiso 0.439(16) 1 calc R U P A 1
H3C H 0.3160 0.7070 0.9414 0.178 Uiso 0.439(16) 1 calc R U P A 1
C3A C 0.3673(15) 0.8345(11) 0.896(2) 0.172(11) Uani 0.561(16) 1 d D U P A 2
H3AA H 0.3211 0.8278 0.8898 0.257 Uiso 0.561(16) 1 calc R U P A 2
H3AB H 0.3817 0.8652 0.8472 0.257 Uiso 0.561(16) 1 calc R U P A 2
H3AC H 0.3767 0.8512 0.9614 0.257 Uiso 0.561(16) 1 calc R U P A 2
C4 C 0.3503(7) 0.7726(8) 0.8293(15) 0.114(4) Uani 0.391(15) 1 d D U P A 1
C4A C 0.4682(8) 0.7310(8) 0.9198(16) 0.114(4) Uani 0.609(15) 1 d . U P A 2
H4AA H 0.4619 0.7263 0.9901 0.170 Uiso 0.5 1 calc R U P A 2
H4AB H 0.5024 0.7620 0.9076 0.170 Uiso 0.5 1 calc R U P A 2
H4AC H 0.4800 0.6896 0.8917 0.170 Uiso 0.5 1 calc R U P A 2
C005 C 0.5205(3) 0.6348(3) 0.5603(8) 0.058(2) Uani 1 1 d . U . . .
C5 C 0.3812(10) 0.7677(8) 0.7307(16) 0.075(5) Uani 0.46(3) 1 d D U P A 1
C5A C 0.4085(10) 0.7647(8) 0.7616(16) 0.087(4) Uani 0.54(3) 1 d D U P A 2
C6 C 0.393(2) 0.8285(10) 0.689(2) 0.096(7) Uani 0.46(3) 1 d D U P A 1
H6 H 0.3791 0.8663 0.7202 0.115 Uiso 0.46(3) 1 calc R U P A 1
C6A C 0.406(2) 0.8238(11) 0.7029(19) 0.117(12) Uani 0.54(3) 1 d D U P A 2
H6A H 0.4015 0.8625 0.7385 0.141 Uiso 0.54(3) 1 calc R U P A 2
C7 C 0.4263(18) 0.8320(7) 0.6012(18) 0.093(7) Uani 0.46(3) 1 d D U P A 1
C7A C 0.4101(13) 0.8302(6) 0.6025(15) 0.076(4) Uani 0.54(3) 1 d D U P A 2
C8 C 0.4345(3) 0.7756(3) 0.5488(9) 0.067(2) Uani 1 1 d D U . . .
H8A H 0.4414 0.7776 0.4806 0.080 Uiso 0.46(3) 1 calc R U P B 1
H8B H 0.4510 0.7801 0.4848 0.080 Uiso 0.54(3) 1 calc R U P B 2
C009 C 0.6924(3) 0.6821(3) 0.5605(8) 0.062(2) Uani 1 1 d . U . . .
H009 H 0.7307 0.6638 0.5361 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4329(3) 0.7148(3) 0.5960(8) 0.0601(19) Uani 1 1 d D U . . .
C10 C 0.4044(13) 0.7131(10) 0.6856(16) 0.069(4) Uani 0.46(3) 1 d D U P A 1
H10 H 0.4004 0.6731 0.7180 0.082 Uiso 0.46(3) 1 calc R U P A 1
C10A C 0.4243(12) 0.7124(8) 0.6994(13) 0.069(4) Uani 0.54(3) 1 d D U P A 2
H10A H 0.4297 0.6719 0.7295 0.082 Uiso 0.54(3) 1 calc R U P A 2
C011 C 0.6135(3) 0.5891(3) 0.5023(8) 0.0556(19) Uani 1 1 d . U . . .
C013 C 0.7581(3) 0.7702(3) 0.6291(8) 0.067(2) Uani 1 1 d . U . . .
C014 C 0.8235(4) 0.9302(4) 0.7327(9) 0.081(3) Uani 1 1 d . U . . .
C16 C 0.4141(10) 0.9540(12) 0.616(2) 0.102(5) Uani 0.5 1 d D U P B 2
H16A H 0.4323 0.9947 0.5938 0.154 Uiso 0.5 1 calc R U P B 2
H16B H 0.4351 0.9407 0.6761 0.154 Uiso 0.5 1 calc R U P B 2
H16C H 0.3681 0.9594 0.6273 0.154 Uiso 0.5 1 calc R U P B 2
C017 C 0.7028(4) 0.8664(3) 0.7019(9) 0.067(2) Uani 1 1 d . U . . .
Ni02 Ni 0.0000 1.0000 0.0000 0.0500(6) Uani 1 4 d S TU P . .
O00A O 0.3611(2) 0.9130(3) 0.2177(7) 0.092(2) Uani 1 1 d . U . . .
O006 O 0.2418(2) 0.6917(2) 0.1096(6) 0.080(2) Uani 1 1 d . U . . .
N007 N 0.0802(2) 0.9533(2) 0.0167(6) 0.0507(17) Uani 1 1 d . U . . .
C0 C 0.4035(5) 1.0130(6) -0.0012(13) 0.071(4) Uani 0.5 1 d D U P C 2
H0A H 0.4430 1.0130 -0.0397 0.106 Uiso 0.5 1 calc R U P C 2
H0B H 0.3668 1.0063 -0.0444 0.106 Uiso 0.5 1 calc R U P C 2
H0C H 0.4053 0.9786 0.0471 0.106 Uiso 0.5 1 calc R U P C 2
C00C C 0.4279(3) 0.7970(4) 0.2407(8) 0.068(2) Uani 1 1 d . U . . .
H00C H 0.4493 0.8358 0.2561 0.082 Uiso 1 1 calc R U . . .
C00D C 0.4608(3) 0.7360(4) 0.2572(7) 0.064(2) Uani 1 1 d . U . . .
C00E C 0.1130(2) 1.0877(3) -0.0017(7) 0.0470(16) Uani 1 1 d . U . . .
C00G C 0.2143(3) 1.0669(3) 0.0953(8) 0.061(2) Uani 1 1 d D U . . .
C00I C 0.1507(3) 0.8685(3) 0.0454(6) 0.0471(17) Uani 1 1 d . U . . .
C00L C 0.2698(3) 0.7403(3) 0.1298(8) 0.063(2) Uani 1 1 d . U . . .
C00N C 0.1791(3) 0.9244(3) 0.0826(7) 0.0543(19) Uani 1 1 d . U . . .
C00P C 0.2744(3) 1.0652(3) 0.0483(9) 0.071(2) Uani 1 1 d D U . . .
H00P H 0.2770 1.0521 -0.0178 0.085 Uiso 1 1 calc R U . . .
C00Q C 0.2397(3) 0.9232(3) 0.1336(7) 0.059(2) Uani 1 1 d . U . . .
H00Q H 0.2585 0.9611 0.1586 0.070 Uiso 1 1 calc R U . . .
C00W C 0.2399(3) 0.8058(3) 0.1106(8) 0.060(2) Uani 1 1 d . U . . .
C00X C 0.1518(2) 1.0450(3) 0.0460(6) 0.0481(17) Uani 1 1 d . U . . .
C00Y C 0.4291(3) 0.6781(4) 0.2274(7) 0.062(2) Uani 1 1 d . U . . .
C01A C 0.3951(3) 1.0896(4) 0.0607(9) 0.104(3) Uani 1 1 d D U . . .
C01B C 0.2089(4) 1.0873(5) 0.1926(9) 0.087(3) Uani 1 1 d D U . . .
H01R H 0.1679 1.0925 0.2210 0.105 Uiso 1 1 calc R U . . .
C01C C 0.3678(3) 0.6806(4) 0.1894(8) 0.064(2) Uani 1 1 d . U . . .
H01S H 0.3459 0.6422 0.1735 0.077 Uiso 1 1 calc R U . . .
C01D C 0.2690(3) 0.8647(3) 0.1440(9) 0.069(3) Uani 1 1 d . U . . .
C01E C 0.4629(3) 0.6181(4) 0.2432(6) 0.0605(19) Uani 1 1 d . U . . .
H01T H 0.4426 0.5790 0.2264 0.073 Uiso 1 1 calc R U . . .
C01G C 0.3372(3) 0.7417(4) 0.1741(9) 0.070(2) Uani 1 1 d . U . . .
C01H C 0.1363(3) 0.9785(3) 0.0527(6) 0.0453(15) Uani 1 1 d . U . . .
C01I C 0.1793(3) 0.8079(3) 0.0599(7) 0.057(2) Uani 1 1 d . U . . .
H01U H 0.1594 0.7699 0.0371 0.068 Uiso 1 1 calc R U . . .
C01J C 0.3238(4) 1.1036(6) 0.1962(10) 0.109(3) Uani 1 1 d D U . . .
H01V H 0.3602 1.1207 0.2285 0.131 Uiso 1 1 calc R U . . .
C01M C 0.5542(4) 0.6722(4) 0.3086(8) 0.074(2) Uani 1 1 d . U . . .
H01W H 0.5953 0.6702 0.3378 0.089 Uiso 1 1 calc R U . . .
C01O C 0.5248(3) 0.6169(4) 0.2827(7) 0.071(2) Uani 1 1 d . U . . .
H01X H 0.5462 0.5773 0.2913 0.085 Uiso 1 1 calc R U . . .
C01U C 0.1899(10) 1.1428(13) 0.387(3) 0.084(7) Uani 0.356(19) 1 d D U P D 1
H01Y H 0.1606 1.1070 0.3744 0.126 Uiso 0.356(19) 1 calc R U P D 1
H H 0.1771 1.1796 0.3470 0.126 Uiso 0.356(19) 1 calc R U P D 1
HA H 0.1883 1.1544 0.4557 0.126 Uiso 0.356(19) 1 calc R U P D 1
C01W C 0.4438(7) 1.0604(10) 0.1411(17) 0.104(6) Uani 0.523(13) 1 d D U P C 1
H01Z H 0.4456 1.0890 0.1975 0.157 Uiso 0.523(13) 1 calc R U P C 1
HB H 0.4866 1.0563 0.1126 0.157 Uiso 0.523(13) 1 calc R U P C 1
HC H 0.4286 1.0182 0.1617 0.157 Uiso 0.523(13) 1 calc R U P C 1
C010 C 0.2652(4) 1.1003(7) 0.2488(11) 0.127(4) Uani 1 1 d D U . . .
C11 C 0.4605(6) 1.0886(9) 0.1034(18) 0.080(5) Uani 0.477(13) 1 d D U P C 2
H11A H 0.4655 1.0504 0.1441 0.120 Uiso 0.477(13) 1 calc R U P C 2
H11B H 0.4670 1.1269 0.1432 0.120 Uiso 0.477(13) 1 calc R U P C 2
H11C H 0.4923 1.0877 0.0509 0.120 Uiso 0.477(13) 1 calc R U P C 2
C12 C 0.4014(6) 1.1298(7) -0.0408(13) 0.077(3) Uani 0.477(13) 1 d D U P C 2
H12A H 0.3966 1.1756 -0.0273 0.116 Uiso 0.477(13) 1 calc R U P C 2
H12B H 0.3679 1.1161 -0.0860 0.116 Uiso 0.477(13) 1 calc R U P C 2
H12C H 0.4435 1.1219 -0.0698 0.116 Uiso 0.477(13) 1 calc R U P C 2
C012 C 0.5262(3) 0.7315(4) 0.2937(7) 0.069(2) Uani 1 1 d . U . . .
H012 H 0.5496 0.7693 0.3074 0.083 Uiso 1 1 calc R U . . .
C13 C 0.3218(9) 1.1302(14) 0.4147(19) 0.146(9) Uani 0.644(19) 1 d D U P D 2
H13A H 0.3401 1.1724 0.4008 0.219 Uiso 0.644(19) 1 calc R U P D 2
H13B H 0.3521 1.0969 0.3949 0.219 Uiso 0.644(19) 1 calc R U P D 2
H13C H 0.3133 1.1265 0.4846 0.219 Uiso 0.644(19) 1 calc R U P D 2
C14 C 0.3189(19) 1.089(2) 0.407(4) 0.168(13) Uani 0.356(19) 1 d D U P D 1
H14A H 0.3251 1.1056 0.4729 0.252 Uiso 0.8 1 calc R U P D 1
H14B H 0.3572 1.0970 0.3680 0.252 Uiso 0.356(19) 1 calc R U P D 1
H14C H 0.3112 1.0425 0.4104 0.252 Uiso 0.356(19) 1 calc R U P D 1
C14A C 0.2354(12) 1.0569(13) 0.412(2) 0.197(10) Uani 0.644(19) 1 d D U P D 2
H14D H 0.2696 1.0249 0.4109 0.295 Uiso 0.75 1 calc R U P D 2
H14E H 0.1979 1.0402 0.3777 0.295 Uiso 0.5 1 calc R U P D 2
H14F H 0.2239 1.0663 0.4798 0.295 Uiso 0.5 1 calc R U P D 2
C15 C 0.2124(11) 1.1794(13) 0.371(3) 0.193(11) Uani 0.644(19) 1 d D U P D 2
H15A H 0.1684 1.1639 0.3626 0.289 Uiso 0.644(19) 1 calc R U P D 2
H15B H 0.2215 1.2118 0.3209 0.289 Uiso 0.644(19) 1 calc R U P D 2
H15C H 0.2173 1.1983 0.4354 0.289 Uiso 0.644(19) 1 calc R U P D 2
C016 C 0.3349(3) 0.8638(4) 0.1902(9) 0.076(3) Uani 1 1 d . U . . .
C018 C 0.3310(4) 1.0830(4) 0.0990(9) 0.078(2) Uani 1 1 d D U . . .
C019 C 0.3687(3) 0.7994(4) 0.2045(9) 0.070(2) Uani 1 1 d . U . . .
C021 C 0.4024(5) 1.0684(8) -0.0408(12) 0.093(4) Uani 0.523(13) 1 d D U P C 1
H02A H 0.4468 1.0746 -0.0615 0.139 Uiso 0.523(13) 1 calc R U P C 1
H02B H 0.3739 1.0934 -0.0827 0.139 Uiso 0.523(13) 1 calc R U P C 1
H02C H 0.3913 1.0229 -0.0457 0.139 Uiso 0.523(13) 1 calc R U P C 1
C022 C 0.2600(5) 1.1222(9) 0.3590(12) 0.151(5) Uani 1 1 d D U . . .
C024 C 0.4146(5) 1.1690(6) 0.0774(14) 0.077(3) Uani 0.5 1 d D U P C 1
H02D H 0.4106 1.1799 0.1465 0.116 Uiso 0.5 1 calc R U P C 1
H02E H 0.3856 1.1959 0.0391 0.116 Uiso 0.5 1 calc R U P C 1
H02F H 0.4588 1.1763 0.0562 0.116 Uiso 0.5 1 calc R U P C 1
C025 C 0.285(2) 1.1965(14) 0.343(4) 0.198(13) Uani 0.356(19) 1 d D U P D 1
H02G H 0.2633 1.2152 0.2868 0.297 Uiso 0.3 1 calc R U P D 1
H02H H 0.3313 1.1965 0.3321 0.297 Uiso 0.3 1 calc R U P D 1
H02I H 0.2752 1.2217 0.4015 0.297 Uiso 0.3 1 calc R U P D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N008 Ni01 N008 168.5(5) . 2_665 ?
N008 Ni01 N008 168.5(5) 4_656 3_566 ?
N008 Ni01 N008 90.57(5) . 3_566 ?
N008 Ni01 N008 90.57(5) . 4_656 ?
N008 Ni01 N008 90.57(5) 2_665 4_656 ?
N008 Ni01 N008 90.57(5) 2_665 3_566 ?
C005 N008 Ni01 122.4(4) . . ?
C011 N008 Ni01 129.6(4) . . ?
C011 N008 C005 106.8(5) . . ?
C005 C00B C9 119.5(7) . . ?
C005 C00B C011 121.6(6) . 4_656 ?
C011 C00B C9 118.7(6) 4_656 . ?
C00R C00F C013 120.9(8) . . ?
C00R C00F C017 119.8(7) . . ?
C017 C00F C013 119.2(6) . . ?
C00K C00H C013 120.0(7) . . ?
C009 C00H C00K 122.4(6) . . ?
C009 C00H C013 117.7(7) . . ?
C00T C00J C011 107.4(5) . . ?
C009 C00J C00T 119.9(7) . . ?
C009 C00J C011 132.7(7) . . ?
C00H C00K C00O 119.3(7) . . ?
C00H C00K C00S 122.3(6) . . ?
C00O C00K C00S 118.4(7) . . ?
C00U C00M H00M 118.6 . . ?
C00Z C00M H00M 118.6 . . ?
C00Z C00M C00U 122.8(7) . . ?
C00K C00O H00O 119.9 . . ?
C00T C00O C00K 120.3(7) . . ?
C00T C00O H00O 119.9 . . ?
C00F C00R H00R 119.0 . . ?
C00F C00R C014 122.0(8) . . ?
C014 C00R H00R 119.0 . . ?
O003 C00S C00K 121.0(6) . . ?
O003 C00S C017 123.3(7) . . ?
C017 C00S C00K 115.5(7) . . ?
C00J C00T C005 106.4(6) . . ?
C00O C00T C00J 119.5(6) . . ?
C00O C00T C005 134.1(7) . . ?
C00M C00U H00U 121.4 . . ?
C01N C00U C00M 117.1(8) . . ?
C01N C00U H00U 121.4 . . ?
C00M C00Z H00Z 120.8 . . ?
C00M C00Z C014 118.4(9) . . ?
C014 C00Z H00Z 120.8 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
C01N C01K C01P 119.0(9) . . ?
C01N C01K C014 121.1(8) . . ?
C014 C01K C01P 119.6(7) . . ?
C00U C01N C01K 120.3(10) . . ?
C00U C01N H01N 119.8 . . ?
C01K C01N H01N 119.8 . . ?
C01K C01P H01P 119.9 . . ?
C01K C01P C017 120.2(8) . . ?
C017 C01P H01P 119.9 . . ?
C01S C01Q C01Y 103.8(11) . . ?
C01S C01Q C7A 107.4(11) . . ?
C01S C01Q C16 116.7(12) . . ?
C01V C01Q C01T 90.0(14) . . ?
C01V C01Q C7 94.1(14) . . ?
C01X C01Q C01T 83(2) . . ?
C01X C01Q C01V 110.3(18) . . ?
C01X C01Q C7 155(2) . . ?
C01Y C01Q C7A 114.4(10) . . ?
C01Y C01Q C16 114.6(11) . . ?
C7 C01Q C01T 95.2(16) . . ?
C16 C01Q C7A 100.2(14) . . ?
C01Q C01S H01A 109.5 . . ?
C01Q C01S H01B 109.5 . . ?
C01Q C01S H01C 109.5 . . ?
H01A C01S H01B 109.5 . . ?
H01A C01S H01C 109.5 . . ?
H01B C01S H01C 109.5 . . ?
C01Q C01T H01D 109.5 . . ?
C01Q C01T H01E 109.5 . . ?
C01Q C01T H01F 109.5 . . ?
H01D C01T H01E 109.5 . . ?
H01D C01T H01F 109.5 . . ?
H01E C01T H01F 109.5 . . ?
C01Q C01V H01G 109.5 . . ?
C01Q C01V H01H 109.5 . . ?
C01Q C01V H01I 109.5 . . ?
H01G C01V H01H 109.5 . . ?
H01G C01V H01I 109.5 . . ?
H01H C01V H01I 109.5 . . ?
C01Q C01X H01J 109.5 . . ?
C01Q C01X H01K 109.5 . . ?
C01Q C01X H01L 109.5 . . ?
H01J C01X H01K 109.5 . . ?
H01J C01X H01L 109.5 . . ?
H01K C01X H01L 109.5 . . ?
C01Q C01Y H01M 109.5 . . ?
C01Q C01Y H01O 109.5 . . ?
C01Q C01Y H01Q 109.5 . . ?
H01M C01Y H01O 109.5 . . ?
H01M C01Y H01Q 109.5 . . ?
H01O C01Y H01Q 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
C1A C2A C3A 97.2(18) . . ?
C1A C2A C5A 102.0(17) . . ?
C4A C2A C1A 114.2(18) . . ?
C4A C2A C3A 129.0(16) . . ?
C4A C2A C5A 120.5(18) . . ?
C5A C2A C3A 88.1(13) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1 C4 C3 97.1(18) . . ?
C2 C4 C1 114.6(17) . . ?
C2 C4 C3 82.4(12) . . ?
C5 C4 C1 124.5(16) . . ?
C5 C4 C2 115.2(18) . . ?
C5 C4 C3 112(2) . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N008 C005 C00T 108.8(5) . . ?
C00B C005 N008 122.8(7) . . ?
C00B C005 C00T 124.0(5) . . ?
C6 C5 C4 112.5(14) . . ?
C10 C5 C4 127.4(16) . . ?
C10 C5 C6 119.5(16) . . ?
C6A C5A C2A 132.4(17) . . ?
C10A C5A C2A 117.2(16) . . ?
C10A C5A C6A 108.8(17) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(17) . . ?
C7 C6 H6 120.4 . . ?
C5A C6A H6A 115.8 . . ?
C7A C6A C5A 128.4(19) . . ?
C7A C6A H6A 115.8 . . ?
C6 C7 C01Q 120.5(18) . . ?
C6 C7 C8 117.7(18) . . ?
C8 C7 C01Q 115.6(16) . . ?
C6A C7A C01Q 128.3(15) . . ?
C6A C7A C8 116.7(16) . . ?
C8 C7A C01Q 108.6(12) . . ?
C7 C8 H8A 119.5 . . ?
C7 C8 C9 121.1(12) . . ?
C7A C8 H8B 121.3 . . ?
C9 C8 C7A 117.5(11) . . ?
C9 C8 H8A 119.5 . . ?
C9 C8 H8B 121.3 . . ?
C00H C009 C00J 118.6(7) . . ?
C00H C009 H009 120.7 . . ?
C00J C009 H009 120.7 . . ?
C8 C9 C00B 122.8(9) . . ?
C8 C9 C10A 119.0(10) . . ?
C10 C9 C00B 120.7(11) . . ?
C10 C9 C8 116.4(12) . . ?
C10A C9 C00B 116.3(10) . . ?
C5 C10 H10 118.9 . . ?
C9 C10 C5 122.1(17) . . ?
C9 C10 H10 118.9 . . ?
C5A C10A C9 126.6(16) . . ?
C5A C10A H10A 116.7 . . ?
C9 C10A H10A 116.7 . . ?
N008 C011 C00B 120.8(6) . 3_566 ?
N008 C011 C00J 110.3(6) . . ?
C00B C011 C00J 128.9(6) 3_566 . ?
O004 C013 C00F 119.5(6) . . ?
O004 C013 C00H 120.9(7) . . ?
C00F C013 C00H 119.4(6) . . ?
C00Z C014 C00R 121.3(9) . . ?
C01K C014 C00R 118.6(7) . . ?
C01K C014 C00Z 119.9(8) . . ?
C01Q C16 H16A 109.5 . . ?
C01Q C16 H16B 109.5 . . ?
C01Q C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C00F C017 C00S 123.2(7) . . ?
C00F C017 C01P 119.5(7) . . ?
C01P C017 C00S 117.2(8) . . ?
N007 Ni02 N007 166.5(5) 2_575 . ?
N007 Ni02 N007 90.79(6) 4_665 2_575 ?
N007 Ni02 N007 166.5(5) 3_465 4_665 ?
N007 Ni02 N007 90.79(6) 3_465 . ?
N007 Ni02 N007 90.79(6) 3_465 2_575 ?
N007 Ni02 N007 90.79(6) 4_665 . ?
C00E N007 Ni02 124.7(4) 3_465 . ?
C01H N007 Ni02 125.6(4) . . ?
C01H N007 C00E 109.5(5) . 3_465 ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C01A C0 H0A 109.5 . . ?
C01A C0 H0B 109.5 . . ?
C01A C0 H0C 109.5 . . ?
C00D C00C H00C 119.2 . . ?
C019 C00C H00C 119.2 . . ?
C019 C00C C00D 121.6(9) . . ?
C00Y C00D C00C 118.1(7) . . ?
C00Y C00D C012 118.3(7) . . ?
C012 C00D C00C 123.3(8) . . ?
N007 C00E C00I 107.0(5) 4_665 4_665 ?
C00X C00E N007 125.3(6) . 4_665 ?
C00X C00E C00I 127.6(5) . 4_665 ?
C00P C00G C00X 123.0(8) . . ?
C01B C00G C00P 120.9(8) . . ?
C01B C00G C00X 116.1(7) . . ?
C00N C00I C00E 107.6(5) . 3_465 ?
C00N C00I C01I 120.9(6) . . ?
C01I C00I C00E 131.3(6) . 3_465 ?
O006 C00L C00W 121.1(7) . . ?
O006 C00L C01G 123.6(7) . . ?
C00W C00L C01G 115.3(6) . . ?
C00I C00N C00Q 122.0(6) . . ?
C00I C00N C01H 106.0(6) . . ?
C00Q C00N C01H 131.9(6) . . ?
C00G C00P H00P 119.7 . . ?
C00G C00P C018 120.6(10) . . ?
C018 C00P H00P 119.7 . . ?
C00N C00Q H00Q 121.4 . . ?
C01D C00Q C00N 117.1(7) . . ?
C01D C00Q H00Q 121.4 . . ?
C01D C00W C00L 122.3(7) . . ?
C01I C00W C00L 118.0(6) . . ?
C01I C00W C01D 119.7(6) . . ?
C00E C00X C00G 121.2(5) . . ?
C00E C00X C01H 121.9(6) . . ?
C01H C00X C00G 116.9(6) . . ?
C00D C00Y C01E 117.3(7) . . ?
C01C C00Y C00D 120.1(7) . . ?
C01C C00Y C01E 122.6(8) . . ?
C01W C01A C024 97.1(11) . . ?
C11 C01A C0 94.7(10) . . ?
C11 C01A C12 105.7(11) . . ?
C12 C01A C0 92.6(9) . . ?
C018 C01A C0 100.1(7) . . ?
C018 C01A C01W 107.3(10) . . ?
C018 C01A C11 135.0(13) . . ?
C018 C01A C12 115.7(8) . . ?
C018 C01A C021 114.3(9) . . ?
C018 C01A C024 105.3(8) . . ?
C021 C01A C01W 117.8(12) . . ?
C021 C01A C024 113.1(10) . . ?
C00G C01B H01R 119.9 . . ?
C00G C01B C010 120.3(9) . . ?
C010 C01B H01R 119.9 . . ?
C00Y C01C H01S 120.1 . . ?
C00Y C01C C01G 119.9(8) . . ?
C01G C01C H01S 120.1 . . ?
C00Q C01D C00W 122.4(7) . . ?
C00Q C01D C016 117.3(7) . . ?
C00W C01D C016 120.2(6) . . ?
C00Y C01E H01T 119.3 . . ?
C01O C01E C00Y 121.4(8) . . ?
C01O C01E H01T 119.3 . . ?
C01C C01G C00L 116.5(7) . . ?
C019 C01G C00L 123.5(6) . . ?
C019 C01G C01C 119.9(8) . . ?
N007 C01H C00N 108.6(5) . . ?
N007 C01H C00X 122.8(6) . . ?
C00X C01H C00N 127.9(5) . . ?
C00I C01I C00W 117.7(6) . . ?
C00I C01I H01U 121.1 . . ?
C00W C01I H01U 121.1 . . ?
C010 C01J H01V 118.1 . . ?
C018 C01J H01V 118.1 . . ?
C018 C01J C010 123.8(10) . . ?
C01O C01M H01W 118.9 . . ?
C01O C01M C012 122.1(8) . . ?
C012 C01M H01W 118.9 . . ?
C01E C01O H01X 119.9 . . ?
C01M C01O C01E 120.3(8) . . ?
C01M C01O H01X 119.9 . . ?
H01Y C01U H 109.5 . . ?
H01Y C01U HA 109.5 . . ?
H C01U HA 109.5 . . ?
C022 C01U H01Y 109.5 . . ?
C022 C01U H 109.5 . . ?
C022 C01U HA 109.5 . . ?
C01A C01W H01Z 109.5 . . ?
C01A C01W HB 109.5 . . ?
C01A C01W HC 109.5 . . ?
H01Z C01W HB 109.5 . . ?
H01Z C01W HC 109.5 . . ?
HB C01W HC 109.5 . . ?
C01B C010 C022 120.9(10) . . ?
C01J C010 C01B 116.2(11) . . ?
C01J C010 C022 121.9(10) . . ?
C01A C11 H11A 109.5 . . ?
C01A C11 H11B 109.5 . . ?
C01A C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C01A C12 H12A 109.5 . . ?
C01A C12 H12B 109.5 . . ?
C01A C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C00D C012 H012 119.9 . . ?
C01M C012 C00D 120.3(8) . . ?
C01M C012 H012 119.9 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C022 C13 H13A 109.5 . . ?
C022 C13 H13B 109.5 . . ?
C022 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C022 C14 H14A 109.5 . . ?
C022 C14 H14B 109.5 . . ?
C022 C14 H14C 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C022 C14A H14D 109.5 . . ?
C022 C14A H14E 109.5 . . ?
C022 C14A H14F 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C022 C15 H15A 109.5 . . ?
C022 C15 H15B 109.5 . . ?
C022 C15 H15C 109.5 . . ?
O00A C016 C01D 121.6(7) . . ?
O00A C016 C019 119.4(7) . . ?
C01D C016 C019 118.9(7) . . ?
C00P C018 C01A 128.2(11) . . ?
C01J C018 C00P 117.0(9) . . ?
C01J C018 C01A 114.4(9) . . ?
C00C C019 C01G 120.1(7) . . ?
C00C C019 C016 120.5(8) . . ?
C01G C019 C016 119.3(7) . . ?
C01A C021 H02A 109.5 . . ?
C01A C021 H02B 109.5 . . ?
C01A C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C01U C022 C010 111.9(15) . . ?
C01U C022 C025 94(2) . . ?
C010 C022 C14A 101.9(16) . . ?
C010 C022 C025 97(2) . . ?
C13 C022 C010 117.2(13) . . ?
C13 C022 C14A 97.7(19) . . ?
C13 C022 C15 114.2(17) . . ?
C14 C022 C01U 139(3) . . ?
C14 C022 C010 103(2) . . ?
C14 C022 C025 103(2) . . ?
C15 C022 C010 111.2(17) . . ?
C15 C022 C14A 113.1(19) . . ?
C01A C024 H02D 109.5 . . ?
C01A C024 H02E 109.5 . . ?
C01A C024 H02F 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
C022 C025 H02G 109.5 . . ?
C022 C025 H02H 109.5 . . ?
C022 C025 H02I 109.5 . . ?
H02G C025 H02H 109.5 . . ?
H02G C025 H02I 109.5 . . ?
H02H C025 H02I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 N008 1.874(5) . ?
Ni01 N008 1.874(5) 4_656 ?
Ni01 N008 1.874(5) 2_665 ?
Ni01 N008 1.874(5) 3_566 ?
O003 C00S 1.234(9) . ?
O004 C013 1.257(9) . ?
N008 C005 1.433(8) . ?
N008 C011 1.383(7) . ?
C00B C005 1.374(9) . ?
C00B C9 1.492(10) . ?
C00B C011 1.415(10) 4_656 ?
C00F C00R 1.358(9) . ?
C00F C013 1.463(11) . ?
C00F C017 1.406(11) . ?
C00H C00K 1.386(10) . ?
C00H C009 1.357(10) . ?
C00H C013 1.487(8) . ?
C00J C00T 1.426(10) . ?
C00J C009 1.426(9) . ?
C00J C011 1.430(10) . ?
C00K C00O 1.416(8) . ?
C00K C00S 1.498(10) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.484(14) . ?
C00M C00Z 1.335(13) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.366(10) . ?
C00R H00R 0.9300 . ?
C00R C014 1.450(11) . ?
C00S C017 1.479(9) . ?
C00T C005 1.441(9) . ?
C00U H00U 0.9300 . ?
C00U C01N 1.371(11) . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.422(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C4 1.596(13) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C2A 1.50(3) . ?
C01K C01N 1.396(12) . ?
C01K C01P 1.407(11) . ?
C01K C014 1.401(13) . ?
C01N H01N 0.9300 . ?
C01P H01P 0.9300 . ?
C01P C017 1.442(11) . ?
C01Q C01S 1.509(14) . ?
C01Q C01T 1.691(18) . ?
C01Q C01V 1.659(16) . ?
C01Q C01X 1.59(2) . ?
C01Q C01Y 1.570(11) . ?
C01Q C7 1.674(19) . ?
C01Q C7A 1.740(17) . ?
C01Q C16 1.572(16) . ?
C01S H01A 0.9600 . ?
C01S H01B 0.9600 . ?
C01S H01C 0.9600 . ?
C01T H01D 0.9600 . ?
C01T H01E 0.9600 . ?
C01T H01F 0.9600 . ?
C01V H01G 0.9600 . ?
C01V H01H 0.9600 . ?
C01V H01I 0.9600 . ?
C01X H01J 0.9600 . ?
C01X H01K 0.9600 . ?
C01X H01L 0.9600 . ?
C01Y H01M 0.9600 . ?
C01Y H01O 0.9600 . ?
C01Y H01Q 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C4 1.595(11) . ?
C2A C3A 1.93(2) . ?
C2A C4A 1.35(2) . ?
C2A C5A 1.58(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.617(13) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4 C5 1.47(2) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5 C6 1.39(2) . ?
C5 C10 1.359(17) . ?
C5A C6A 1.45(2) . ?
C5A C10A 1.397(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.36(2) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.36(2) . ?
C7 C8 1.364(18) . ?
C7A C8 1.423(16) . ?
C8 H8A 0.9300 . ?
C8 H8B 0.9300 . ?
C8 C9 1.396(10) . ?
C009 H009 0.9300 . ?
C9 C10 1.340(18) . ?
C9 C10A 1.403(18) . ?
C10 H10 0.9300 . ?
C10A H10A 0.9300 . ?
C011 C00B 1.415(10) 3_566 ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Ni02 N007 1.914(4) 3_465 ?
Ni02 N007 1.914(4) 2_575 ?
Ni02 N007 1.914(4) 4_665 ?
Ni02 N007 1.914(4) . ?
O00A C016 1.199(10) . ?
O006 C00L 1.179(9) . ?
N007 C00E 1.381(6) 3_465 ?
N007 C01H 1.348(8) . ?
C0 H0A 0.9600 . ?
C0 H0B 0.9600 . ?
C0 H0C 0.9600 . ?
C0 C01A 1.785(14) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.436(10) . ?
C00C C019 1.307(11) . ?
C00D C00Y 1.410(12) . ?
C00D C012 1.430(10) . ?
C00E N007 1.382(6) 4_665 ?
C00E C00I 1.467(8) 4_665 ?
C00E C00X 1.345(9) . ?
C00G C00P 1.384(10) . ?
C00G C00X 1.509(9) . ?
C00G C01B 1.379(12) . ?
C00I C00E 1.467(8) 3_465 ?
C00I C00N 1.379(9) . ?
C00I C01I 1.386(8) . ?
C00L C00W 1.498(9) . ?
C00L C01G 1.504(11) . ?
C00N C00Q 1.419(9) . ?
C00N C01H 1.468(8) . ?
C00P H00P 0.9300 . ?
C00P C018 1.393(10) . ?
C00Q H00Q 0.9300 . ?
C00Q C01D 1.345(9) . ?
C00W C01D 1.420(10) . ?
C00W C01I 1.416(11) . ?
C00X C01H 1.402(8) . ?
C00Y C01C 1.356(11) . ?
C00Y C01E 1.425(9) . ?
C01A C01W 1.588(14) . ?
C01A C11 1.458(12) . ?
C01A C12 1.600(14) . ?
C01A C018 1.416(12) . ?
C01A C021 1.442(13) . ?
C01A C024 1.688(12) . ?
C01B H01R 0.9300 . ?
C01B C010 1.403(11) . ?
C01C H01S 0.9300 . ?
C01C C01G 1.413(9) . ?
C01D C016 1.486(10) . ?
C01E H01T 0.9300 . ?
C01E C01O 1.376(10) . ?
C01G C019 1.406(12) . ?
C01I H01U 0.9300 . ?
C01J H01V 0.9300 . ?
C01J C010 1.396(13) . ?
C01J C018 1.383(13) . ?
C01M H01W 0.9300 . ?
C01M C01O 1.327(12) . ?
C01M C012 1.358(10) . ?
C01O H01X 0.9300 . ?
C01U H01Y 0.9600 . ?
C01U H 0.9600 . ?
C01U HA 0.9600 . ?
C01U C022 1.541(18) . ?
C01W H01Z 0.9600 . ?
C01W HB 0.9600 . ?
C01W HC 0.9600 . ?
C010 C022 1.552(19) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C012 H012 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C022 1.480(15) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C022 1.530(19) . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C14A C022 1.600(19) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C022 1.532(17) . ?
C016 C019 1.502(10) . ?
C021 H02A 0.9600 . ?
C021 H02B 0.9600 . ?
C021 H02C 0.9600 . ?
C022 C025 1.62(2) . ?
C024 H02D 0.9600 . ?
C024 H02E 0.9600 . ?
C024 H02F 0.9600 . ?
C025 H02G 0.9600 . ?
C025 H02H 0.9600 . ?
C025 H02I 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni01 N008 C005 C00B -38.4(12) . . . . ?
Ni01 N008 C005 C00T 164.3(6) . . . . ?
Ni01 N008 C011 C00B 16.2(14) . . . 3_566 ?
Ni01 N008 C011 C00J -164.1(7) . . . . ?
O003 C00S C017 C00F 178.1(10) . . . . ?
O003 C00S C017 C01P 2.0(16) . . . . ?
N008 Ni01 N008 C005 -63.0(7) 2_665 . . . ?
N008 Ni01 N008 C005 -158.7(9) 3_566 . . . ?
N008 Ni01 N008 C005 32.7(5) 4_656 . . . ?
N008 Ni01 N008 C011 103.4(8) 2_665 . . . ?
N008 Ni01 N008 C011 7.7(7) 3_566 . . . ?
N008 Ni01 N008 C011 -160.9(10) 4_656 . . . ?
C00B C9 C10 C5 -178.7(15) . . . . ?
C00B C9 C10A C5A 173.7(14) . . . . ?
C00F C00R C014 C00Z 179.6(10) . . . . ?
C00F C00R C014 C01K -5.1(17) . . . . ?
C00H C00K C00O C00T -3.0(14) . . . . ?
C00H C00K C00S O003 176.7(10) . . . . ?
C00H C00K C00S C017 0.7(13) . . . . ?
C00J C00T C005 N008 3.8(10) . . . . ?
C00J C00T C005 C00B -153.1(10) . . . . ?
C00K C00H C009 C00J -2.8(14) . . . . ?
C00K C00H C013 O004 170.6(9) . . . . ?
C00K C00H C013 C00F -5.1(14) . . . . ?
C00K C00O C00T C00J 0.0(14) . . . . ?
C00K C00O C00T C005 179.8(10) . . . . ?
C00K C00S C017 C00F -6.0(14) . . . . ?
C00K C00S C017 C01P 177.9(9) . . . . ?
C00M C00U C01N C01K -4.9(18) . . . . ?
C00M C00Z C014 C00R 177.5(11) . . . . ?
C00M C00Z C014 C01K 2.2(19) . . . . ?
C00O C00K C00S O003 -3.1(14) . . . . ?
C00O C00K C00S C017 -179.1(9) . . . . ?
C00O C00T C005 N008 -176.0(10) . . . . ?
C00O C00T C005 C00B 27.1(18) . . . . ?
C00R C00F C013 O004 8.3(15) . . . . ?
C00R C00F C013 C00H -175.9(10) . . . . ?
C00R C00F C017 C00S -178.4(10) . . . . ?
C00R C00F C017 C01P -2.4(15) . . . . ?
C00S C00K C00O C00T 176.9(8) . . . . ?
C00T C00J C009 C00H -0.3(13) . . . . ?
C00T C00J C011 N008 -1.5(11) . . . . ?
C00T C00J C011 C00B 178.1(9) . . . 3_566 ?
C00U C00M C00Z C014 -1(2) . . . . ?
C00Z C00M C00U C01N 2.1(19) . . . . ?
C1 C4 C5 C6 -64(3) . . . . ?
C1 C4 C5 C10 108(2) . . . . ?
C1A C2A C5A C6A 125(3) . . . . ?
C1A C2A C5A C10A -71(2) . . . . ?
C01K C01P C017 C00F 3.1(16) . . . . ?
C01K C01P C017 C00S 179.4(10) . . . . ?
C01N C01K C01P C017 -178.7(10) . . . . ?
C01N C01K C014 C00R 179.4(10) . . . . ?
C01N C01K C014 C00Z -5.2(18) . . . . ?
C01P C01K C01N C00U -179.6(11) . . . . ?
C01P C01K C014 C00R 5.6(17) . . . . ?
C01P C01K C014 C00Z -178.9(11) . . . . ?
C01Q C7 C8 C9 -176.4(14) . . . . ?
C01Q C7A C8 C9 174.1(10) . . . . ?
C01S C01Q C7A C6A -136(3) . . . . ?
C01S C01Q C7A C8 73.3(18) . . . . ?
C01T C01Q C7 C6 -45(4) . . . . ?
C01T C01Q C7 C8 107(3) . . . . ?
C01V C01Q C7 C6 46(4) . . . . ?
C01V C01Q C7 C8 -163(2) . . . . ?
C01X C01Q C7 C6 -129(5) . . . . ?
C01X C01Q C7 C8 22(7) . . . . ?
C01Y C01Q C7A C6A 109(3) . . . . ?
C01Y C01Q C7A C8 -41(2) . . . . ?
C2 C4 C5 C6 88(3) . . . . ?
C2 C4 C5 C10 -100(2) . . . . ?
C2A C5A C6A C7A 172(3) . . . . ?
C2A C5A C10A C9 -171(2) . . . . ?
C3 C4 C5 C6 180(3) . . . . ?
C3 C4 C5 C10 -8(3) . . . . ?
C3A C2A C5A C6A 28(3) . . . . ?
C3A C2A C5A C10A -168.2(15) . . . . ?
C4 C5 C6 C7 175(4) . . . . ?
C4 C5 C10 C9 -179(2) . . . . ?
C4A C2A C5A C6A -107(3) . . . . ?
C4A C2A C5A C10A 56(2) . . . . ?
C005 N008 C011 C00B -175.8(9) . . . 3_566 ?
C005 N008 C011 C00J 3.8(10) . . . . ?
C005 C00B C9 C8 91.4(11) . . . . ?
C005 C00B C9 C10 -93.4(17) . . . . ?
C005 C00B C9 C10A -72.8(15) . . . . ?
C5 C6 C7 C01Q 164(3) . . . . ?
C5 C6 C7 C8 13(6) . . . . ?
C5A C6A C7A C01Q -165(3) . . . . ?
C5A C6A C7A C8 -16(6) . . . . ?
C6 C5 C10 C9 -7(4) . . . . ?
C6 C7 C8 C9 -24(5) . . . . ?
C6A C5A C10A C9 -4(3) . . . . ?
C6A C7A C8 C9 20(3) . . . . ?
C7 C8 C9 C00B -165(2) . . . . ?
C7 C8 C9 C10 19(3) . . . . ?
C7A C8 C9 C00B 179.6(14) . . . . ?
C7A C8 C9 C10A -17(2) . . . . ?
C8 C9 C10 C5 -3(3) . . . . ?
C8 C9 C10A C5A 9(2) . . . . ?
C009 C00H C00K C00O 4.4(15) . . . . ?
C009 C00H C00K C00S -175.4(9) . . . . ?
C009 C00H C013 O004 -9.3(15) . . . . ?
C009 C00H C013 C00F 175.0(8) . . . . ?
C009 C00J C00T C00O 1.6(13) . . . . ?
C009 C00J C00T C005 -178.2(8) . . . . ?
C009 C00J C011 N008 174.7(10) . . . . ?
C009 C00J C011 C00B -5.7(19) . . . 3_566 ?
C9 C00B C005 N008 -178.1(8) . . . . ?
C9 C00B C005 C00T -24.2(15) . . . . ?
C10 C5 C6 C7 2(6) . . . . ?
C10A C5A C6A C7A 8(5) . . . . ?
C011 N008 C005 C00B 152.5(9) . . . . ?
C011 N008 C005 C00T -4.7(10) . . . . ?
C011 C00B C005 N008 7.9(15) 4_656 . . . ?
C011 C00B C005 C00T 161.8(9) 4_656 . . . ?
C011 C00B C9 C8 -94.5(10) 4_656 . . . ?
C011 C00B C9 C10 80.8(18) 4_656 . . . ?
C011 C00B C9 C10A 101.4(14) 4_656 . . . ?
C011 C00J C00T C00O 178.4(9) . . . . ?
C011 C00J C00T C005 -1.5(10) . . . . ?
C011 C00J C009 C00H -176.1(10) . . . . ?
C013 C00F C00R C014 179.3(9) . . . . ?
C013 C00F C017 C00S 5.7(15) . . . . ?
C013 C00F C017 C01P -178.3(9) . . . . ?
C013 C00H C00K C00O -175.5(9) . . . . ?
C013 C00H C00K C00S 4.6(14) . . . . ?
C013 C00H C009 C00J 177.2(9) . . . . ?
C014 C01K C01N C00U 6.6(18) . . . . ?
C014 C01K C01P C017 -4.8(17) . . . . ?
C16 C01Q C7A C6A -14(4) . . . . ?
C16 C01Q C7A C8 -164.4(16) . . . . ?
C017 C00F C00R C014 3.4(16) . . . . ?
C017 C00F C013 O004 -175.8(10) . . . . ?
C017 C00F C013 C00H 0.0(14) . . . . ?
Ni02 N007 C01H C00N 162.7(6) . . . . ?
Ni02 N007 C01H C00X -26.2(12) . . . . ?
O00A C016 C019 C00C -4.3(18) . . . . ?
O00A C016 C019 C01G 178.6(11) . . . . ?
O006 C00L C00W C01D 172.8(10) . . . . ?
O006 C00L C00W C01I -5.2(14) . . . . ?
O006 C00L C01G C01C 1.4(15) . . . . ?
O006 C00L C01G C019 -175.4(11) . . . . ?
N007 C00E C00X C00G -154.7(8) 4_665 . . . ?
N007 C00E C00X C01H 25.0(14) 4_665 . . . ?
C0 C01A C018 C00P -51.1(11) . . . . ?
C0 C01A C018 C01J 136.3(10) . . . . ?
C00C C00D C00Y C01C -3.6(14) . . . . ?
C00C C00D C00Y C01E 179.1(8) . . . . ?
C00C C00D C012 C01M 179.4(10) . . . . ?
C00D C00C C019 C01G -4.5(17) . . . . ?
C00D C00C C019 C016 178.5(10) . . . . ?
C00D C00Y C01C C01G 3.9(15) . . . . ?
C00D C00Y C01E C01O -2.2(13) . . . . ?
C00E N007 C01H C00N -12.1(10) 3_465 . . . ?
C00E N007 C01H C00X 159.0(8) 3_465 . . . ?
C00E C00I C00N C00Q 177.6(8) 3_465 . . . ?
C00E C00I C00N C01H -5.5(9) 3_465 . . . ?
C00E C00I C01I C00W -176.1(9) 3_465 . . . ?
C00E C00X C01H N007 -3.5(13) . . . . ?
C00E C00X C01H C00N 165.8(8) . . . . ?
C00G C00P C018 C01A -174.0(7) . . . . ?
C00G C00P C018 C01J -1.6(12) . . . . ?
C00G C00X C01H N007 176.3(8) . . . . ?
C00G C00X C01H C00N -14.5(13) . . . . ?
C00G C01B C010 C01J 11.9(19) . . . . ?
C00G C01B C010 C022 -179.0(13) . . . . ?
C00I C00E C00X C00G 23.9(14) 4_665 . . . ?
C00I C00E C00X C01H -156.3(8) 4_665 . . . ?
C00I C00N C00Q C01D 0.2(14) . . . . ?
C00I C00N C01H N007 11.0(9) . . . . ?
C00I C00N C01H C00X -159.5(9) . . . . ?
C00L C00W C01D C00Q -174.8(9) . . . . ?
C00L C00W C01D C016 6.8(16) . . . . ?
C00L C00W C01I C00I 177.8(8) . . . . ?
C00L C01G C019 C00C -178.7(10) . . . . ?
C00L C01G C019 C016 -1.6(17) . . . . ?
C00N C00I C01I C00W -2.5(13) . . . . ?
C00N C00Q C01D C00W -3.1(15) . . . . ?
C00N C00Q C01D C016 175.4(9) . . . . ?
C00P C00G C00X C00E -93.2(9) . . . . ?
C00P C00G C00X C01H 87.0(10) . . . . ?
C00P C00G C01B C010 -6.7(15) . . . . ?
C00Q C00N C01H N007 -172.6(9) . . . . ?
C00Q C00N C01H C00X 16.9(16) . . . . ?
C00Q C01D C016 O00A 0.3(17) . . . . ?
C00Q C01D C016 C019 179.2(10) . . . . ?
C00W C00L C01G C01C -177.6(9) . . . . ?
C00W C00L C01G C019 5.6(15) . . . . ?
C00W C01D C016 O00A 178.8(11) . . . . ?
C00W C01D C016 C019 -2.4(16) . . . . ?
C00X C00G C00P C018 -176.8(7) . . . . ?
C00X C00G C01B C010 171.5(10) . . . . ?
C00Y C00D C012 C01M -6.6(14) . . . . ?
C00Y C01C C01G C00L 178.8(9) . . . . ?
C00Y C01C C01G C019 -4.3(16) . . . . ?
C00Y C01E C01O C01M 1.0(14) . . . . ?
C01B C00G C00P C018 1.3(12) . . . . ?
C01B C00G C00X C00E 88.6(10) . . . . ?
C01B C00G C00X C01H -91.2(9) . . . . ?
C01B C010 C022 C01U -13(3) . . . . ?
C01B C010 C022 C13 175.6(19) . . . . ?
C01B C010 C022 C14 144(2) . . . . ?
C01B C010 C022 C14A 70.4(18) . . . . ?
C01B C010 C022 C15 -50(2) . . . . ?
C01B C010 C022 C025 -111(2) . . . . ?
C01C C00Y C01E C01O -179.4(9) . . . . ?
C01C C01G C019 C00C 4.6(17) . . . . ?
C01C C01G C019 C016 -178.4(10) . . . . ?
C01D C00W C01I C00I -0.2(13) . . . . ?
C01D C016 C019 C00C 176.8(10) . . . . ?
C01D C016 C019 C01G -0.2(16) . . . . ?
C01E C00Y C01C C01G -179.1(8) . . . . ?
C01G C00L C00W C01D -8.2(14) . . . . ?
C01G C00L C00W C01I 173.8(8) . . . . ?
C01H C00N C00Q C01D -175.8(10) . . . . ?
C01I C00I C00N C00Q 2.7(13) . . . . ?
C01I C00I C00N C01H 179.5(7) . . . . ?
C01I C00W C01D C00Q 3.2(16) . . . . ?
C01I C00W C01D C016 -175.2(9) . . . . ?
C01J C010 C022 C01U 155.0(18) . . . . ?
C01J C010 C022 C13 -16(3) . . . . ?
C01J C010 C022 C14 -48(3) . . . . ?
C01J C010 C022 C14A -121.1(17) . . . . ?
C01J C010 C022 C15 118.0(19) . . . . ?
C01J C010 C022 C025 58(2) . . . . ?
C01O C01M C012 C00D 5.6(16) . . . . ?
C01W C01A C018 C00P -139.8(12) . . . . ?
C01W C01A C018 C01J 47.6(14) . . . . ?
C010 C01J C018 C00P 7.7(17) . . . . ?
C010 C01J C018 C01A -178.8(12) . . . . ?
C11 C01A C018 C00P -158.3(14) . . . . ?
C11 C01A C018 C01J 29.1(18) . . . . ?
C12 C01A C018 C00P 46.8(13) . . . . ?
C12 C01A C018 C01J -125.8(11) . . . . ?
C012 C00D C00Y C01C -177.9(8) . . . . ?
C012 C00D C00Y C01E 4.9(13) . . . . ?
C012 C01M C01O C01E -2.7(16) . . . . ?
C018 C01J C010 C01B -13(2) . . . . ?
C018 C01J C010 C022 178.2(13) . . . . ?
C019 C00C C00D C00Y 4.0(15) . . . . ?
C019 C00C C00D C012 178.0(10) . . . . ?
C021 C01A C018 C00P -7.2(13) . . . . ?
C021 C01A C018 C01J -179.8(10) . . . . ?
C024 C01A C018 C00P 117.5(10) . . . . ?
C024 C01A C018 C01J -55.0(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 238.5 52.2 ?
2 0.500 0.500 0.000 210.7 47.6 ?
