#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:25:19 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/90/4129084.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_4129084
loop_
_publ_author_name
'Xu, Youzhi'
'Gsänger, Sebastian'
'Minameyer, Martin B.'
'Imaz, Inhar'
'Maspoch, Daniel'
'Shyshov, Oleksandr'
'Schwer, Fabian'
'Ribas, Xavi'
'Drewello, Thomas'
'Meyer, Bernd'
'von Delius, Max'
_publ_section_title
;
 Highly Strained, Radially π-Conjugated Porphyrinylene Nanohoops.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18500
_journal_page_last               18507
_journal_paper_doi               10.1021/jacs.9b08584
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C66 H64 N4 Ni O2, C2 H3 N'
_chemical_formula_sum            'C68 H67 N5 Ni O2'
_chemical_formula_weight         1044.97
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                94.574(3)
_cell_angle_beta                 103.809(3)
_cell_angle_gamma                110.373(3)
_cell_formula_units_Z            2
_cell_length_a                   14.9071(5)
_cell_length_b                   15.8745(5)
_cell_length_c                   18.8299(6)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      73.4570
_cell_measurement_theta_min      3.2610
_cell_volume                     3991.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3385
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -72.00 -32.00   1.00    1.00    --  -43.06 125.00-180.00   40
  2  ω   -112.00 -20.00   1.00    1.00    --  -43.06 -57.00   0.00   92
  3  ω   -124.00 -80.00   1.00    1.00    --  -43.06 -99.00  90.00   44
  4  ω   -117.00 -90.00   1.00    1.00    --  -43.06 -99.00 150.00   27
  5  ω    -70.00  30.00   1.00    1.00    --  -43.06  57.00 150.00  100
  6  ω      8.00  77.00   1.00    1.00    --   43.06 -99.00 -90.00   69
  7  ω    107.00 178.00   1.00    4.00    --  107.13  45.00 -60.00   71
  8  ω     89.00 115.00   1.00    4.00    --  107.13 -61.00 -30.00   26
  9  ω     33.00 120.00   1.00    4.00    --  107.13 -77.00 120.00   87
 10  ω    149.00 175.00   1.00    4.00    --  107.13  77.00 -30.00   26
 11  ω     40.00 113.00   1.00    4.00    --  107.13-125.00 120.00   73
 12  ω     79.00 142.00   1.00    4.00    --  107.13  61.00-180.00   63
 13  ω    150.00 178.00   1.00    4.00    --  107.13  61.00-180.00   28
 14  ω     79.00 127.00   1.00    4.00    --  107.13  77.00 -30.00   48
 15  ω     35.00  93.00   1.00    4.00    --  107.13-125.00  60.00   58
 16  ω     35.00  60.00   1.00    4.00    --  107.13-125.00 150.00   25
 17  ω     44.00 117.00   1.00    4.00    --  107.13 -45.00-180.00   73
 18  ω     70.00 117.00   1.00    4.00    --  107.13-125.00 -60.00   47
 19  ω     28.00 109.00   1.00    4.00    --  107.13 -95.00 -30.00   81
 20  ω     88.00 176.00   1.00    4.00    --  107.13   0.00  90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0198742000
_diffrn_orient_matrix_UB_12      0.0257289000
_diffrn_orient_matrix_UB_13      0.0844999000
_diffrn_orient_matrix_UB_21      -0.1123078000
_diffrn_orient_matrix_UB_22      -0.0482007000
_diffrn_orient_matrix_UB_23      -0.0086148000
_diffrn_orient_matrix_UB_31      0.0148409000
_diffrn_orient_matrix_UB_32      -0.0899209000
_diffrn_orient_matrix_UB_33      0.0108728000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28109
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.486
_diffrn_reflns_theta_min         3.018
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_preparation       'Vapour diffusion'
_exptl_crystal_recrystallization_method acetonitril/chloroform/THF
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.115
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         15606
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0764
_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)+(0.1293P)²+5.2736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2374
_refine_ls_wR_factor_ref         0.2569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11333
_reflns_number_total             15606
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b08584_si_002.cif
_cod_data_source_block           yol18052
_cod_depositor_comments
'Adding full bibliography for 4129084--4129086.cif.'
_cod_original_cell_volume        3991.1(2)
_cod_database_code               4129084
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C132 H128 N8 Ni O4'
_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 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C13-C12 \\sim C12-N1
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N1, C12, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: N1(0.5) C12(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) N2(0.5)
 C3(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
5.a Free rotating group:
 N1(C12,C13), N2(C3,C4,H4A,H4B,H4C)
5.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00P(H00P), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C014(H014), C015(H015), C016(H016), C017(H017), C(H), C01A(H01A), C01B(H01B),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O), C1(H1), C2AA(H2AA)
5.c Idealised Me refined as rotating group:
 C01U(H01C,H01D,H01N), C01V(H01P,H01Q,H01R), C01W(H01S,H01T,H01U), C01X(H01V,
 H01W,H01X), C01Y(H01Y,HA,HB), C01Z(H01Z,HC,HD), C13(H13A,H13B,H13C), C4AA(H4AA,
 H4AB,H4AC), C5AA(H5AA,H5AB,H5AC), C6AA(H6AA,H6AB,H6AC), C9AA(H9AA,H9AB,H9AC),
 C8AA(H8AA,H8AB,H8AC), C0BA(H0BA,H0BB,H0BC)
5.d Idealised tetrahedral OH refined as rotating group:
 O003(H003), O2BA(H2BA)
;
_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 1.767
_oxdiff_exptl_absorpt_empirical_full_min 0.389
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
Ni01 Ni 0.28511(4) 0.53063(3) 0.54612(3) 0.02084(15) Uani 1 1 d . . . . .
O003 O 1.09631(19) 0.90767(19) 0.91795(16) 0.0375(6) Uani 1 1 d . . . . .
H003 H 1.119084 0.961172 0.938725 0.056 Uiso 1 1 calc GR . . . .
N004 N 0.3744(2) 0.65787(18) 0.57353(15) 0.0229(5) Uani 1 1 d . . . . .
N005 N 0.1964(2) 0.40345(18) 0.51843(15) 0.0238(5) Uani 1 1 d . . . . .
N006 N 0.2586(2) 0.54351(18) 0.44278(15) 0.0223(5) Uani 1 1 d . . . . .
N007 N 0.3125(2) 0.51854(18) 0.64965(15) 0.0236(5) Uani 1 1 d . . . . .
C008 C 0.3833(2) 0.7243(2) 0.53002(19) 0.0244(6) Uani 1 1 d . . . . .
C009 C 0.0491(2) 0.1893(2) 0.17805(19) 0.0261(7) Uani 1 1 d . . . . .
C00B C 0.0398(2) 0.2366(2) 0.76386(19) 0.0268(7) Uani 1 1 d . . . . .
C00C C 0.4473(2) 0.6996(2) 0.63977(19) 0.0247(6) Uani 1 1 d . . . . .
C00E C 0.3855(3) 0.8836(2) 0.3255(2) 0.0284(7) Uani 1 1 d . . . . .
C00G C 0.1593(2) 0.3453(2) 0.56451(19) 0.0247(6) Uani 1 1 d . . . . .
C00H C 0.1428(2) 0.2932(2) 0.68297(19) 0.0269(7) Uani 1 1 d . . . . .
C00I C 0.8146(3) 0.8694(2) 0.94955(19) 0.0265(7) Uani 1 1 d . . . . .
C00K C 0.3337(2) 0.7105(2) 0.45523(19) 0.0247(6) Uani 1 1 d . . . . .
C00L C 0.1308(3) 0.1916(2) 0.2333(2) 0.0295(7) Uani 1 1 d . . . . .
H00L H 0.161455 0.151069 0.225737 0.035 Uiso 1 1 calc R . . . .
C00M C 0.3401(2) 0.7921(2) 0.41854(19) 0.0270(7) Uani 1 1 d . . . . .
C00N C 0.2615(2) 0.4481(2) 0.68058(19) 0.0254(7) Uani 1 1 d . . . . .
C00O C 0.1871(2) 0.3662(2) 0.64135(19) 0.0256(7) Uani 1 1 d . . . . .
C00P C 0.8731(3) 0.9477(2) 0.91771(19) 0.0279(7) Uani 1 1 d . . . . .
H00P H 0.853235 0.996990 0.913762 0.033 Uiso 1 1 calc R . . . .
C00R C 0.5452(2) 0.7128(2) 0.77056(19) 0.0258(7) Uani 1 1 d . . . . .
C00T C 0.2946(3) 0.9242(2) 0.4067(2) 0.0276(7) Uani 1 1 d . . . . .
C00U C 0.2807(2) 0.6230(2) 0.41364(18) 0.0246(6) Uani 1 1 d . . . . .
C00W C 0.0831(2) 0.3048(2) 0.72613(19) 0.0259(7) Uani 1 1 d . . . . .
H00W H 0.071685 0.358795 0.729996 0.031 Uiso 1 1 calc R . . . .
C00X C 0.3859(3) 0.8096(2) 0.3616(2) 0.0280(7) Uani 1 1 d . . . . .
H00X H 0.416864 0.771991 0.347554 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.4614(3) 0.8084(2) 0.5700(2) 0.0309(7) Uani 1 1 d . . . . .
H00Y H 0.479649 0.863694 0.553202 0.037 Uiso 1 1 calc R . . . .
C00Z C 0.2483(3) 0.6028(2) 0.33424(19) 0.0309(7) Uani 1 1 d . . . . .
H00Z H 0.252979 0.644965 0.302366 0.037 Uiso 1 1 calc R . . . .
C010 C 0.1554(2) 0.3515(2) 0.44800(19) 0.0256(7) Uani 1 1 d . . . . .
C011 C 0.1235(3) 0.3146(2) 0.31177(19) 0.0276(7) Uani 1 1 d . . . . .
C012 C 0.9893(3) 0.8734(2) 0.8982(2) 0.0288(7) Uani 1 1 d . . . . .
C013 C 0.4589(2) 0.6621(2) 0.70388(19) 0.0261(7) Uani 1 1 d . . . . .
C014 C 0.2967(3) 0.8495(2) 0.44125(19) 0.0273(7) Uani 1 1 d . . . . .
H014 H 0.268319 0.838373 0.480198 0.033 Uiso 1 1 calc R . . . .
C015 C 0.6196(3) 0.6791(2) 0.7924(2) 0.0300(7) Uani 1 1 d . . . . .
H015 H 0.612898 0.623479 0.767155 0.036 Uiso 1 1 calc R . . . .
C016 C 0.3395(3) 0.9394(2) 0.3495(2) 0.0280(7) Uani 1 1 d . . . . .
H016 H 0.338972 0.988766 0.326130 0.034 Uiso 1 1 calc R . . . .
C017 C 0.0913(3) 0.2602(2) 0.4503(2) 0.0328(8) Uani 1 1 d . . . . .
H017 H 0.055878 0.212555 0.410065 0.039 Uiso 1 1 calc R . . . .
C018 C 0.0923(3) 0.2571(2) 0.5211(2) 0.0318(7) Uani 1 1 d . . . . .
C C 0.8755(3) 0.8142(2) 0.97651(19) 0.0299(7) Uani 1 1 d . . . . .
H H 0.857565 0.776906 1.010561 0.036 Uiso 1 1 calc R . . . .
C01A C 0.2097(3) 0.5111(2) 0.3142(2) 0.0330(8) Uani 1 1 d . . . . .
H01A H 0.185750 0.478044 0.266051 0.040 Uiso 1 1 calc R . . . .
C01B C 0.7041(3) 0.7270(2) 0.8514(2) 0.0305(7) Uani 1 1 d . . . . .
H01B H 0.752750 0.702682 0.865539 0.037 Uiso 1 1 calc R . . . .
C01C C 0.2126(2) 0.4743(2) 0.38138(19) 0.0263(7) Uani 1 1 d . . . . .
C01D C 0.1663(2) 0.3823(2) 0.38303(19) 0.0273(7) Uani 1 1 d . . . . .
C01E C 0.0403(3) 0.3113(3) 0.2573(2) 0.0347(8) Uani 1 1 d . . . . .
H01E H 0.008999 0.351124 0.265317 0.042 Uiso 1 1 calc R . . . .
C01F C 0.9541(3) 0.8163(2) 0.95367(19) 0.0285(7) Uani 1 1 d . . . . .
H01F H 0.988973 0.780877 0.972937 0.034 Uiso 1 1 calc R . . . .
C01G C 0.1674(3) 0.2534(2) 0.2994(2) 0.0312(7) Uani 1 1 d . . . . .
H01G H 0.222090 0.253651 0.335801 0.037 Uiso 1 1 calc R . . . .
C01H C 0.5036(3) 0.7925(2) 0.6366(2) 0.0324(8) Uani 1 1 d . . . . .
H01H H 0.558702 0.833756 0.673447 0.039 Uiso 1 1 calc R . . . .
C01I C 0.9510(3) 0.9497(2) 0.89519(19) 0.0290(7) Uani 1 1 d . . . . .
H01I H 0.983790 1.000561 0.876609 0.035 Uiso 1 1 calc R . . . .
C01J C 0.6408(3) 0.8446(2) 0.86927(19) 0.0298(7) Uani 1 1 d . . . . .
H01J H 0.646875 0.899751 0.894881 0.036 Uiso 1 1 calc R . . . .
C01K C 0.3048(3) 0.4658(2) 0.7598(2) 0.0323(8) Uani 1 1 d . . . . .
H01K H 0.281848 0.429721 0.793205 0.039 Uiso 1 1 calc R . . . .
C01L C 0.0036(3) 0.2496(3) 0.1913(2) 0.0352(8) Uani 1 1 d . . . . .
H01L H -0.052032 0.248465 0.155414 0.042 Uiso 1 1 calc R . . . .
C01M C 0.3852(3) 0.5448(2) 0.7761(2) 0.0326(8) Uani 1 1 d . . . . .
H01M H 0.429463 0.572497 0.822990 0.039 Uiso 1 1 calc R . . . .
C01N C 0.2436(3) 0.9843(3) 0.4331(2) 0.0332(8) Uani 1 1 d . . . . .
C01O C 0.5561(3) 0.7950(2) 0.8106(2) 0.0313(7) Uani 1 1 d . . . . .
H01O H 0.505611 0.817361 0.797878 0.038 Uiso 1 1 calc R . . . .
C01R C 0.4340(3) 0.9041(3) 0.2623(2) 0.0344(8) Uani 1 1 d . . . . .
C01U C 0.1388(3) 0.9236(3) 0.4358(2) 0.0396(9) Uani 1 1 d . . . . .
H01C H 0.100604 0.887652 0.387493 0.059 Uiso 1 1 calc GR . . . .
H01D H 0.105921 0.961443 0.450568 0.059 Uiso 1 1 calc GR . . . .
H01N H 0.144624 0.883968 0.471041 0.059 Uiso 1 1 calc GR . . . .
C01V C 0.2325(4) 1.0530(3) 0.3824(3) 0.0489(11) Uani 1 1 d . . . . .
H01P H 0.297375 1.094244 0.382603 0.073 Uiso 1 1 calc GR . . . .
H01Q H 0.197469 1.086871 0.400034 0.073 Uiso 1 1 calc GR . . . .
H01R H 0.195552 1.020918 0.332634 0.073 Uiso 1 1 calc GR . . . .
C01W C 0.3060(3) 1.0353(3) 0.5117(3) 0.0444(10) Uani 1 1 d . . . . .
H01S H 0.306927 0.992155 0.544538 0.067 Uiso 1 1 calc GR . . . .
H01T H 0.277160 1.075755 0.528645 0.067 Uiso 1 1 calc GR . . . .
H01U H 0.372940 1.070118 0.511404 0.067 Uiso 1 1 calc GR . . . .
C01X C 0.5281(4) 0.9917(3) 0.2888(3) 0.0522(11) Uani 1 1 d . . . . .
H01V H 0.511169 1.040999 0.306327 0.078 Uiso 1 1 calc GR . . . .
H01W H 0.555996 1.006163 0.248258 0.078 Uiso 1 1 calc GR . . . .
H01X H 0.576126 0.982767 0.328428 0.078 Uiso 1 1 calc GR . . . .
C01Y C 0.3623(4) 0.9187(5) 0.1963(3) 0.0673(16) Uani 1 1 d . . . . .
H01Y H 0.304596 0.863231 0.176543 0.101 Uiso 1 1 calc GR . . . .
HA H 0.395081 0.935692 0.158542 0.101 Uiso 1 1 calc GR . . . .
HB H 0.342055 0.966474 0.212239 0.101 Uiso 1 1 calc GR . . . .
C01Z C 0.4634(5) 0.8270(4) 0.2351(3) 0.0630(14) Uani 1 1 d . . . . .
H01Z H 0.512975 0.820063 0.274766 0.095 Uiso 1 1 calc GR . . . .
HC H 0.489986 0.841301 0.193997 0.095 Uiso 1 1 calc GR . . . .
HD H 0.405589 0.771016 0.219584 0.095 Uiso 1 1 calc GR . . . .
N1 N 0.5327(6) 1.0786(6) 1.0921(5) 0.071(3) Uani 0.5 1 d D U P A -1
C12 C 0.5930(4) 1.0501(4) 1.0855(3) 0.0360(16) Uani 0.5 1 d DG U P A -1
C13 C 0.6680(5) 1.0145(6) 1.0770(5) 0.053(2) Uani 0.5 1 d DG U P A -1
H13A H 0.665923 1.005282 1.025549 0.079 Uiso 0.5 1 calc GR . P A -1
H13B H 0.654947 0.957421 1.094418 0.079 Uiso 0.5 1 calc GR . P A -1
H13C H 0.732919 1.057330 1.105539 0.079 Uiso 0.5 1 calc GR . P A -1
C0AA C 0.3900(2) 0.5783(2) 0.70807(18) 0.0253(7) Uani 1 1 d . . . . .
C3AA C -0.0272(3) 0.2512(2) 0.8099(2) 0.0275(7) Uani 1 1 d . . . . .
C4AA C -0.0750(3) 0.1671(3) 0.8423(2) 0.0344(8) Uani 1 1 d . . . . .
H4AA H -0.113311 0.115747 0.802723 0.052 Uiso 1 1 calc GR . . . .
H4AB H -0.118030 0.178757 0.869064 0.052 Uiso 1 1 calc GR . . . .
H4AC H -0.023726 0.153965 0.875460 0.052 Uiso 1 1 calc GR . . . .
C5AA C -0.1104(3) 0.2743(3) 0.7612(2) 0.0372(8) Uani 1 1 d . . . . .
H5AA H -0.081681 0.329968 0.743752 0.056 Uiso 1 1 calc GR . . . .
H5AB H -0.153385 0.281803 0.789788 0.056 Uiso 1 1 calc GR . . . .
H5AC H -0.148515 0.225639 0.719437 0.056 Uiso 1 1 calc GR . . . .
C6AA C 0.0358(3) 0.3305(3) 0.8744(2) 0.0382(8) Uani 1 1 d . . . . .
H6AA H 0.090565 0.317946 0.903230 0.057 Uiso 1 1 calc GR . . . .
H6AB H -0.004731 0.337947 0.905203 0.057 Uiso 1 1 calc GR . . . .
H6AC H 0.061071 0.385598 0.855225 0.057 Uiso 1 1 calc GR . . . .
C1 C 0.1618(3) 0.2136(2) 0.6780(2) 0.0276(7) Uani 1 1 d . . . . .
H1 H 0.203366 0.207030 0.649985 0.033 Uiso 1 1 calc R . . . .
C2AA C 0.0594(2) 0.1557(2) 0.75681(19) 0.0258(7) Uani 1 1 d . . . . .
H2AA H 0.030950 0.109401 0.781378 0.031 Uiso 1 1 calc R . . . .
C1AA C 0.1197(3) 0.1433(2) 0.7144(2) 0.0286(7) Uani 1 1 d . . . . .
C7AA C 0.1414(3) 0.0559(3) 0.7061(2) 0.0375(9) Uani 1 1 d . . . . .
C9AA C 0.0991(5) 0.0088(4) 0.6228(3) 0.0664(14) Uani 1 1 d . . . . .
H9AA H 0.027627 -0.011276 0.608127 0.100 Uiso 1 1 calc GR . . . .
H9AB H 0.117702 -0.042749 0.616180 0.100 Uiso 1 1 calc GR . . . .
H9AC H 0.125887 0.051597 0.592699 0.100 Uiso 1 1 calc GR . . . .
C8AA C 0.2530(4) 0.0796(4) 0.7284(4) 0.0652(15) Uani 1 1 d . . . . .
H8AA H 0.282694 0.120785 0.698349 0.098 Uiso 1 1 calc GR . . . .
H8AB H 0.266061 0.024931 0.721329 0.098 Uiso 1 1 calc GR . . . .
H8AC H 0.280998 0.108248 0.779824 0.098 Uiso 1 1 calc GR . . . .
C0BA C 0.0916(5) -0.0128(4) 0.7485(4) 0.081(2) Uani 1 1 d . . . . .
H0BA H 0.115024 0.013117 0.800507 0.122 Uiso 1 1 calc GR . . . .
H0BB H 0.107283 -0.066030 0.741071 0.122 Uiso 1 1 calc GR . . . .
H0BC H 0.020664 -0.029643 0.731273 0.122 Uiso 1 1 calc GR . . . .
O2BA O 0.20735(19) 0.08903(17) -0.01085(14) 0.0322(5) Uani 1 1 d . . . . .
H2BA H 0.244060 0.128972 -0.027532 0.048 Uiso 1 1 calc GR . . . .
C2 C 0.7169(2) 0.8110(2) 0.88958(18) 0.0255(7) Uani 1 1 d . . . . .
N2 N 0.2033(8) 0.8150(7) 0.6028(5) 0.091(4) Uani 0.5 1 d . . P B -1
C3 C 0.2188(5) 0.7751(5) 0.6505(4) 0.058(3) Uani 0.5 1 d G . P B -1
C4 C 0.2381(9) 0.7254(9) 0.7100(6) 0.083(4) Uani 0.5 1 d G . P B -1
H4A H 0.302563 0.707215 0.709377 0.14(6) Uiso 0.5 1 d G . P B -1
H4B H 0.172871 0.662357 0.703350 0.09(5) Uiso 0.5 1 d G . P B -1
H4C H 0.253941 0.767368 0.764072 0.07(3) Uiso 0.5 1 d G . P B -1
H018 H 0.058(4) 0.205(4) 0.545(3) 0.052(14) Uiso 1 1 d . . . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 1 -12 0.0480
-5 -1 12 0.0666
-2 10 0 0.1543
2 -10 0 0.0980
-9 -1 6 0.1049
9 0 -6 0.0672
8 -7 4 0.0731
-9 5 -1 0.0974
7 -1 5 0.0851
-6 -1 -6 0.1034
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
N005 Ni01 N004 179.70(13) . .
N006 Ni01 N004 89.42(12) . .
N006 Ni01 N005 90.42(12) . .
N006 Ni01 N007 179.59(13) . .
N007 Ni01 N004 90.19(12) . .
N007 Ni01 N005 89.97(12) . .
C008 N004 Ni01 127.8(2) . .
C008 N004 C00C 105.2(3) . .
C00C N004 Ni01 126.9(2) . .
C00G N005 Ni01 127.7(2) . .
C010 N005 Ni01 127.2(2) . .
C010 N005 C00G 105.1(3) . .
C00U N006 Ni01 128.2(2) . .
C00U N006 C01C 104.6(3) . .
C01C N006 Ni01 127.2(2) . .
C00N N007 Ni01 127.8(2) . .
C00N N007 C0AA 105.4(3) . .
C0AA N007 Ni01 126.8(2) . .
N004 C008 C00K 125.6(3) . .
N004 C008 C00Y 110.3(3) . .
C00K C008 C00Y 123.6(3) . .
C00L C009 C012 122.6(3) . 2_666
C00L C009 C01L 118.3(3) . .
C01L C009 C012 119.0(3) . 2_666
C00W C00B C3AA 119.3(3) . .
C00W C00B C2AA 117.8(3) . .
C2AA C00B C3AA 122.9(3) . .
N004 C00C C013 125.7(3) . .
N004 C00C C01H 110.4(3) . .
C013 C00C C01H 123.6(3) . .
C00X C00E C01R 121.9(3) . .
C016 C00E C00X 117.8(3) . .
C016 C00E C01R 120.4(3) . .
N005 C00G C00O 125.3(3) . .
N005 C00G C018 109.9(3) . .
C00O C00G C018 124.7(3) . .
C00W C00H C00O 120.4(3) . .
C00W C00H C1 120.0(3) . .
C1 C00H C00O 119.6(3) . .
C00P C00I C2 108.6(3) . .
C C00I C00P 110.6(3) . .
C C00I C2 111.7(3) . .
O2BA C00I C00P 105.6(3) 2_666 .
O2BA C00I C 110.4(3) 2_666 .
O2BA C00I C2 109.8(3) 2_666 .
C008 C00K C00M 118.8(3) . .
C008 C00K C00U 121.3(3) . .
C00U C00K C00M 119.9(3) . .
C01G C00L C009 121.0(3) . .
C00X C00M C00K 122.0(3) . .
C014 C00M C00K 118.0(3) . .
C014 C00M C00X 120.0(3) . .
N007 C00N C00O 125.5(3) . .
N007 C00N C01K 110.5(3) . .
C00O C00N C01K 123.6(3) . .
C00G C00O C00H 118.2(3) . .
C00G C00O C00N 122.1(3) . .
C00N C00O C00H 119.3(3) . .
C01I C00P C00I 123.3(3) . .
C015 C00R C013 119.3(3) . .
C015 C00R C01O 118.1(3) . .
C01O C00R C013 122.6(3) . .
C014 C00T C01N 119.1(3) . .
C016 C00T C014 117.5(3) . .
C016 C00T C01N 123.4(3) . .
N006 C00U C00K 125.0(3) . .
N006 C00U C00Z 110.7(3) . .
C00K C00U C00Z 124.2(3) . .
C00H C00W C00B 120.9(3) . .
C00M C00X C00E 120.5(3) . .
C01H C00Y C008 107.3(3) . .
C01A C00Z C00U 107.1(3) . .
N005 C010 C017 110.4(3) . .
C01D C010 N005 125.9(3) . .
C01D C010 C017 123.5(3) . .
C01E C011 C01D 121.9(3) . .
C01G C011 C01D 119.5(3) . .
C01G C011 C01E 118.6(3) . .
O003 C012 C009 106.8(3) . 2_666
O003 C012 C01F 109.1(3) . .
O003 C012 C01I 111.6(3) . .
C01F C012 C009 108.1(3) . 2_666
C01F C012 C01I 110.2(3) . .
C01I C012 C009 110.8(3) . 2_666
C00C C013 C00R 120.0(3) . .
C00C C013 C0AA 121.3(3) . .
C0AA C013 C00R 118.7(3) . .
C00M C014 C00T 121.3(3) . .
C00R C015 C01B 121.1(3) . .
C00T C016 C00E 122.9(3) . .
C018 C017 C010 107.0(3) . .
C017 C018 C00G 107.5(3) . .
C01F C C00I 122.7(3) . .
C00Z C01A C01C 106.9(3) . .
C015 C01B C2 120.8(3) . .
N006 C01C C01A 110.6(3) . .
N006 C01C C01D 125.5(3) . .
C01D C01C C01A 123.6(3) . .
C010 C01D C011 118.8(3) . .
C010 C01D C01C 121.9(3) . .
C01C C01D C011 119.2(3) . .
C01L C01E C011 120.9(3) . .
C C01F C012 123.2(3) . .
C011 C01G C00L 120.6(3) . .
C00Y C01H C00C 106.7(3) . .
C00P C01I C012 123.0(3) . .
C01O C01J C2 119.7(3) . .
C01M C01K C00N 106.7(3) . .
C01E C01L C009 120.6(3) . .
C01K C01M C0AA 107.5(3) . .
C00T C01N C01U 109.5(3) . .
C01V C01N C00T 112.9(3) . .
C01V C01N C01U 108.2(3) . .
C01W C01N C00T 107.9(3) . .
C01W C01N C01U 108.7(3) . .
C01W C01N C01V 109.7(4) . .
C00R C01O C01J 121.7(3) . .
C01X C01R C00E 109.8(3) . .
C01Y C01R C00E 110.3(3) . .
C01Y C01R C01X 108.0(4) . .
C01Y C01R C01Z 108.0(4) . .
C01Z C01R C00E 112.4(3) . .
C01Z C01R C01X 108.2(4) . .
N1 C12 C13 179.84(5) . .
N007 C0AA C013 126.0(3) . .
N007 C0AA C01M 109.9(3) . .
C013 C0AA C01M 123.9(3) . .
C4AA C3AA C00B 112.5(3) . .
C4AA C3AA C5AA 108.4(3) . .
C5AA C3AA C00B 109.7(3) . .
C6AA C3AA C00B 108.9(3) . .
C6AA C3AA C4AA 108.0(3) . .
C6AA C3AA C5AA 109.3(3) . .
C00H C1 C1AA 121.1(3) . .
C1AA C2AA C00B 122.1(3) . .
C1 C1AA C7AA 119.2(3) . .
C2AA C1AA C1 118.1(3) . .
C2AA C1AA C7AA 122.6(3) . .
C1AA C7AA C9AA 108.8(3) . .
C8AA C7AA C1AA 109.9(4) . .
C8AA C7AA C9AA 107.7(4) . .
C0BA C7AA C1AA 113.1(3) . .
C0BA C7AA C9AA 106.2(5) . .
C0BA C7AA C8AA 111.0(4) . .
C01B C2 C00I 121.4(3) . .
C01B C2 C01J 118.6(3) . .
C01J C2 C00I 119.9(3) . .
N2 C3 C4 179.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni01 N004 1.937(3) .
Ni01 N005 1.934(3) .
Ni01 N006 1.933(3) .
Ni01 N007 1.933(3) .
O003 C012 1.436(4) .
N004 C008 1.376(4) .
N004 C00C 1.377(4) .
N005 C00G 1.383(4) .
N005 C010 1.379(4) .
N006 C00U 1.381(4) .
N006 C01C 1.382(4) .
N007 C00N 1.375(4) .
N007 C0AA 1.382(4) .
C008 C00K 1.385(5) .
C008 C00Y 1.429(5) .
C009 C00L 1.387(5) .
C009 C012 1.537(5) 2_666
C009 C01L 1.390(5) .
C00B C00W 1.396(5) .
C00B C3AA 1.531(5) .
C00B C2AA 1.416(5) .
C00C C013 1.389(5) .
C00C C01H 1.434(5) .
C00E C00X 1.403(5) .
C00E C016 1.402(5) .
C00E C01R 1.534(5) .
C00G C00O 1.384(5) .
C00G C018 1.442(5) .
C00H C00O 1.501(5) .
C00H C00W 1.387(5) .
C00H C1 1.389(5) .
C00I C00P 1.509(5) .
C00I C 1.502(5) .
C00I O2BA 1.443(4) 2_666
C00I C2 1.538(5) .
C00K C00M 1.501(4) .
C00K C00U 1.391(5) .
C00L C01G 1.385(5) .
C00M C00X 1.399(5) .
C00M C014 1.383(5) .
C00N C00O 1.385(5) .
C00N C01K 1.437(5) .
C00P C01I 1.319(5) .
C00R C013 1.492(5) .
C00R C015 1.384(5) .
C00R C01O 1.390(5) .
C00T C014 1.403(5) .
C00T C016 1.393(5) .
C00T C01N 1.532(5) .
C00U C00Z 1.429(5) .
C00Y C01H 1.349(5) .
C00Z C01A 1.348(5) .
C010 C017 1.442(5) .
C010 C01D 1.378(5) .
C011 C01D 1.499(5) .
C011 C01E 1.390(5) .
C011 C01G 1.381(5) .
C012 C01F 1.506(5) .
C012 C01I 1.509(5) .
C013 C0AA 1.391(5) .
C015 C01B 1.389(5) .
C017 C018 1.334(5) .
C C01F 1.332(5) .
C01A C01C 1.432(5) .
C01B C2 1.391(5) .
C01C C01D 1.388(5) .
C01E C01L 1.382(5) .
C01J C01O 1.392(5) .
C01J C2 1.401(5) .
C01K C01M 1.350(5) .
C01M C0AA 1.434(5) .
C01N C01U 1.538(5) .
C01N C01V 1.531(5) .
C01N C01W 1.530(6) .
C01R C01X 1.532(6) .
C01R C01Y 1.525(6) .
C01R C01Z 1.528(6) .
N1 C12 1.1635 .
C12 C13 1.4520 .
C3AA C4AA 1.530(5) .
C3AA C5AA 1.531(5) .
C3AA C6AA 1.526(5) .
C1 C1AA 1.396(5) .
C2AA C1AA 1.387(5) .
C1AA C7AA 1.536(5) .
C7AA C9AA 1.559(7) .
C7AA C8AA 1.514(6) .
C7AA C0BA 1.495(6) .
N2 C3 1.1631 .
C3 C4 1.4521 .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0058 0.9963 -11.9903 -0.8881 -0.5069 -0.1457
-5.0058 -0.9963 11.9903 0.8881 0.5069 0.1457
-1.9979 10.0037 0.0021 0.2179 -0.2578 -0.9292
1.9979 -10.0037 -0.0021 -0.2179 0.2578 0.9292
-9.0002 -1.0042 5.9867 0.3012 1.0076 0.0218
9.0001 0.0036 -5.9872 -0.3270 -0.9594 0.0681
7.9931 -6.9939 4.0058 0.3174 -0.5951 0.7911
-8.9949 4.9941 -1.0087 -0.1355 0.7782 -0.5935
6.9937 -0.9908 5.0071 0.5366 -0.7808 0.2473
-5.9937 -1.0102 -6.0065 -0.6527 0.7736 -0.0634
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
1 -0.603 0.500 0.350 1176.6 317.6
