#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:11:05 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261652 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/63/7706338.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_7706338
loop_
_publ_author_name
'Deorukhkar, Neel'
'Besnard, Céline'
'Guénée, Laure'
'Piguet, Claude'
_publ_section_title
;
 Tuning spin-crossover transition temperatures in non-symmetrical
 homoleptic meridional/facial [Fe(didentate)₃]²⁺
 complexes: what for and who cares about it?
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1206
_journal_page_last               1223
_journal_paper_doi               10.1039/d0dt03828h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C36 H30 N12 Ni, 2(B F4), C H4 O, 0.5(C2 H3 N)'
_chemical_formula_sum            'C38 H35.5 B2 F8 N12.5 Ni O'
_chemical_formula_weight         915.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-03-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-10-30 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                94.6407(12)
_cell_angle_beta                 100.7070(12)
_cell_angle_gamma                113.7978(17)
_cell_formula_units_Z            2
_cell_length_a                   11.6311(2)
_cell_length_b                   12.8430(2)
_cell_length_c                   14.99232(18)
_cell_measurement_reflns_used    24192
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.1760
_cell_measurement_theta_min      3.0250
_cell_volume                     1982.94(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00 -13.00   0.50    0.50    --  -52.43 125.00 -30.00   72
  2  ω    -44.00 -18.00   0.50    0.50    --  -52.43 125.00-120.00   52
  3  ω     34.00  59.00   0.50    0.50    --   28.00  78.00   0.34   50
  4  ω     44.00  69.00   0.50    0.50    --   36.00  74.00 175.48   50
  5  ω    -93.00 -24.00   0.50    0.50    --  -52.43 -15.00  60.00  138
  6  ω    -65.00 -40.00   0.50    0.50    --  -28.00 -66.00 -34.87   50
  7  ω     37.00  62.00   0.50    0.50    --   75.25 -60.00 -75.17   50
  8  ω     44.00  99.00   0.50    0.50    --   69.88  15.00 -90.00  110
  9  ω     92.00 118.00   0.50    0.50    --   75.25  37.00 -49.50   52
 10  ω     83.00 109.00   0.50    0.50    --   75.25   6.00 -85.55   52
 11  ω     48.00  73.00   0.50    0.50    --   75.25  11.00-166.65   50
 12  ω     51.00  81.00   0.50    0.50    --   75.25   6.00 -85.55   60
 13  ω     64.00 117.00   0.50    0.50    --   75.25  21.00 -58.77  106
 14  ω     78.00 110.00   0.50    0.50    --   75.25   2.00  38.12   64
 15  ω     43.00  72.00   0.50    0.50    --   75.25   2.00  38.12   58
 16  ω     52.00  83.00   0.50    0.50    --   69.88   0.00  60.00   62
 17  ω     90.00 115.00   0.50    0.50    --   75.25  47.00  47.61   50
 18  ω     90.00 115.00   0.50    0.50    --   75.25  47.00 122.13   50
 19  ω     45.00  91.00   0.50    0.50    --   75.25   3.00 133.90   92
 20  ω     37.00 100.00   0.50    0.50    --   69.88   0.00 150.00  126
 21  ω     67.00 116.00   0.50    0.50    --   75.25  22.00 164.73   98
 22  ω     82.00 112.00   0.50    0.50    --   75.25  21.00  81.34   60
 23  ω     53.00  89.00   0.50    0.50    --   75.25  13.00  90.76   72
 24  ω     51.00  99.00   0.50    0.50    --   75.25   8.00  14.55   96
 25  ω     89.00 114.00   0.50    0.50    --   75.25  23.00-154.95   50
 26  ω     41.00  94.00   0.50    0.50    --   68.73-125.00 150.00  106
 27  ω     41.00  92.00   0.50    0.50    --   68.73-125.00  90.00  102
 28  ω     37.00  95.00   0.50    0.50    --   69.88-125.00  30.00  116
 29  ω     67.00  94.00   0.50    0.50    --   75.25-131.00  88.28   54
 30  ω     38.00  63.00   0.50    0.50    --   75.25-104.00  84.80   50
 31  ω     57.00 116.00   0.50    0.50    --   75.25-162.00 153.09  118
 32  ω     53.00  88.00   0.50    0.50    --   69.88-125.00 -30.00   70
 33  ω     68.00  97.00   0.50    0.50    --   75.25-118.00 -15.73   58
 34  ω     36.00  68.00   0.50    0.50    --   68.73-125.00 -60.00   64
 35  ω     36.00  95.00   0.50    0.50    --   69.88-125.00 -90.00  118
 36  ω     70.00  98.00   0.50    0.50    --   75.25-161.00-168.36   56
 37  ω     51.00 109.00   0.50    0.50    --   75.25-140.00-156.63  116
 38  ω     35.00  96.00   0.50    0.50    --   75.25-117.00-161.61  122
 39  ω     41.00  67.00   0.50    0.50    --   75.25 -92.00-160.72   52
 40  ω     41.00  67.00   0.50    0.50    --   75.25-115.00-122.99   52
 41  ω     45.00  96.00   0.50    0.50    --   75.25-116.00-110.54  102
 42  ω     41.00  92.00   0.50    0.50    --   75.25-111.00 -64.22  102
 43  ω     47.00  96.00   0.50    0.50    --   75.25-116.00-142.08   98
 44  ω     52.00  87.00   0.50    0.50    --   75.25-119.00  38.17   70
 45  ω     48.00 103.00   0.50    0.50    --   75.25-129.00  29.01  110
 46  ω     69.00  94.00   0.50    0.50    --   75.25-114.00 115.26   50
 47  ω     73.00 101.00   0.50    0.50    --   75.25-127.00 149.63   56
 48  ω     62.00 103.00   0.50    0.50    --   75.25-150.00  31.88   82
 49  ω     67.00 101.00   0.50    0.50    --   75.25-127.00  57.76   68
 50  ω     39.00  64.00   0.50    0.50    --   75.25-118.00 -15.73   50
 51  ω     62.00  96.00   0.50    0.50    --   75.25-116.00  86.16   68
 52  ω     60.00 104.00   0.50    0.50    --   75.25-131.00 -76.26   88
 53  ω     48.00  73.00   0.50    0.50    --   75.25-106.00-132.40   50
 54  ω     51.00  76.00   0.50    0.50    --   75.25-110.00-178.39   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1208950000
_diffrn_orient_matrix_UB_12      -0.0037097000
_diffrn_orient_matrix_UB_13      0.0303324000
_diffrn_orient_matrix_UB_21      -0.0731347000
_diffrn_orient_matrix_UB_22      -0.1295698000
_diffrn_orient_matrix_UB_23      -0.0415071000
_diffrn_orient_matrix_UB_31      0.0476104000
_diffrn_orient_matrix_UB_32      -0.0302961000
_diffrn_orient_matrix_UB_33      0.0929111000
_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  0.0360
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34638
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.466
_diffrn_reflns_theta_min         3.046
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       plate
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0803P)²+1.2781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6951
_reflns_number_total             7887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03828h2.cif
_cod_data_source_block           11_NiL7BF4
_cod_depositor_comments
'Adding full bibliography for 7706322--7706338.cif.'
_cod_original_cell_volume        1982.93(6)
_cod_original_formula_sum        'C38 H35.50 B2 F8 N12.50 Ni O'
_cod_database_code               7706338
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C37.5 H34 B2 F8 N12 Ni O1.5'
_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 97.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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. Uiso/Uaniso restraints and constraints
Uiso(N37) = Uiso(C37)
3. Others
 Fixed Sof: C2S(0.5) N37(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C35(H35), C36(H36)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C1S(H1SA,H1SB,
 H1SC), C37(H37A,H37B,H37C)
4.c Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_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 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.778
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.36118(3) 0.71795(3) 0.73789(2) 0.02241(12) Uani 1 1 d . . . . .
N1 N 0.35634(17) 0.64435(15) 0.85500(12) 0.0244(4) Uani 1 1 d . . . . .
N2 N 0.24646(18) 0.50838(15) 0.92944(12) 0.0270(4) Uani 1 1 d . . . . .
N3 N 0.17818(17) 0.57396(15) 0.69900(12) 0.0240(4) Uani 1 1 d . . . . .
N4 N -0.03288(19) 0.46740(17) 0.60201(14) 0.0335(4) Uani 1 1 d . . . . .
N5 N 0.33609(17) 0.78883(15) 0.61917(12) 0.0249(4) Uani 1 1 d . . . . .
N6 N 0.27490(18) 0.91275(16) 0.55108(13) 0.0278(4) Uani 1 1 d . . . . .
N7 N 0.27081(16) 0.82064(15) 0.77564(12) 0.0245(4) Uani 1 1 d . . . . .
N8 N 0.20659(19) 0.91423(17) 0.88685(14) 0.0333(4) Uani 1 1 d . . . . .
N9 N 0.54672(17) 0.85105(15) 0.78197(12) 0.0250(4) Uani 1 1 d . . . . .
N10 N 0.75012(17) 0.92045(15) 0.76670(13) 0.0272(4) Uani 1 1 d . . . . .
N11 N 0.47139(17) 0.63857(15) 0.69344(13) 0.0261(4) Uani 1 1 d . . . . .
N12 N 0.5007(2) 0.47913(18) 0.62774(18) 0.0443(5) Uani 1 1 d . . . . .
C1 C 0.4366(2) 0.65621(18) 0.93943(15) 0.0262(4) Uani 1 1 d . . . . .
C2 C 0.5658(2) 0.7329(2) 0.97906(17) 0.0336(5) Uani 1 1 d . . . . .
H2 H 0.614089 0.790691 0.947843 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6198(2) 0.7210(2) 1.06499(18) 0.0395(6) Uani 1 1 d . . . . .
H3 H 0.707767 0.770941 1.093131 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5489(3) 0.6370(2) 1.11259(17) 0.0409(6) Uani 1 1 d . . . . .
H4 H 0.589924 0.632894 1.172344 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4221(3) 0.5609(2) 1.07534(17) 0.0363(5) Uani 1 1 d . . . . .
H5 H 0.374105 0.504432 1.107655 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3679(2) 0.57121(19) 0.98711(15) 0.0280(4) Uani 1 1 d . . . . .
C7 C 0.2446(2) 0.55555(17) 0.85209(14) 0.0243(4) Uani 1 1 d . . . . .
C8 C 0.1458(3) 0.4055(2) 0.94936(18) 0.0405(6) Uani 1 1 d . . . . .
H8A H 0.074596 0.423171 0.960342 0.061 Uiso 1 1 calc R U . . .
H8B H 0.182349 0.382280 1.004300 0.061 Uiso 1 1 calc R U . . .
H8C H 0.113192 0.342407 0.896753 0.061 Uiso 1 1 calc R U . . .
C9 C 0.1392(2) 0.51972(17) 0.76907(14) 0.0244(4) Uani 1 1 d . . . . .
C10 C 0.0123(2) 0.44138(19) 0.75833(16) 0.0299(5) Uani 1 1 d . . . . .
H10 H -0.016803 0.405014 0.807718 0.036 Uiso 1 1 calc R U . . .
C11 C -0.0708(2) 0.4179(2) 0.67282(17) 0.0325(5) Uani 1 1 d . . . . .
H11 H -0.158585 0.364351 0.664074 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0906(2) 0.54460(19) 0.61930(15) 0.0294(4) Uani 1 1 d . . . . .
H12 H 0.118538 0.582103 0.570084 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3677(2) 0.79301(18) 0.53437(15) 0.0255(4) Uani 1 1 d . . . . .
C14 C 0.4277(2) 0.73623(19) 0.49055(16) 0.0304(5) Uani 1 1 d . . . . .
H14 H 0.452627 0.682156 0.518220 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4497(2) 0.7614(2) 0.40553(16) 0.0343(5) Uani 1 1 d . . . . .
H15 H 0.491074 0.724491 0.374624 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4119(2) 0.8409(2) 0.36396(17) 0.0356(5) Uani 1 1 d . . . . .
H16 H 0.428681 0.856417 0.305641 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3514(2) 0.8964(2) 0.40552(16) 0.0345(5) Uani 1 1 d . . . . .
H17 H 0.325702 0.949638 0.377124 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3295(2) 0.87115(18) 0.49148(15) 0.0274(4) Uani 1 1 d . . . . .
C19 C 0.2826(2) 0.86222(18) 0.62680(15) 0.0250(4) Uani 1 1 d . . . . .
C20 C 0.2176(3) 0.9938(2) 0.53050(18) 0.0380(5) Uani 1 1 d . . . . .
H20A H 0.132487 0.965695 0.544864 0.057 Uiso 1 1 calc R U . . .
H20B H 0.207992 0.999625 0.465000 0.057 Uiso 1 1 calc R U . . .
H20C H 0.274131 1.070028 0.567895 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2472(2) 0.88466(18) 0.71338(15) 0.0258(4) Uani 1 1 d . . . . .
C22 C 0.2017(2) 0.9646(2) 0.73647(17) 0.0332(5) Uani 1 1 d . . . . .
H22 H 0.182854 1.009404 0.693495 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1846(2) 0.9768(2) 0.82531(17) 0.0338(5) Uani 1 1 d . . . . .
H23 H 0.155528 1.032882 0.842990 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2471(2) 0.83732(19) 0.85811(15) 0.0288(4) Uani 1 1 d . . . . .
H24 H 0.260497 0.789629 0.900303 0.035 Uiso 1 1 calc R U . . .
C25 C 0.6072(2) 0.96661(18) 0.82035(14) 0.0249(4) Uani 1 1 d . . . . .
C26 C 0.5624(2) 1.03874(19) 0.86364(15) 0.0282(4) Uani 1 1 d . . . . .
H26 H 0.476249 1.009676 0.871086 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6474(2) 1.1530(2) 0.89499(16) 0.0331(5) Uani 1 1 d . . . . .
H27 H 0.618812 1.203618 0.923902 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7755(2) 1.1964(2) 0.88509(18) 0.0377(5) Uani 1 1 d . . . . .
H28 H 0.831493 1.275684 0.907663 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8221(2) 1.1271(2) 0.84358(17) 0.0352(5) Uani 1 1 d . . . . .
H29 H 0.908757 1.156473 0.837173 0.042 Uiso 1 1 calc R U . . .
C30 C 0.7355(2) 1.01159(19) 0.81145(15) 0.0273(4) Uani 1 1 d . . . . .
C31 C 0.6345(2) 0.82638(18) 0.75105(14) 0.0248(4) Uani 1 1 d . . . . .
C32 C 0.8696(2) 0.9281(2) 0.7431(2) 0.0385(6) Uani 1 1 d . . . . .
H32A H 0.904336 0.883218 0.780176 0.058 Uiso 1 1 calc R U . . .
H32B H 0.933238 1.009084 0.755876 0.058 Uiso 1 1 calc R U . . .
H32C H 0.851147 0.897088 0.677557 0.058 Uiso 1 1 calc R U . . .
C33 C 0.5991(2) 0.70775(18) 0.70679(15) 0.0269(4) Uani 1 1 d . . . . .
C34 C 0.6808(2) 0.6643(2) 0.6809(2) 0.0400(6) Uani 1 1 d . . . . .
H34 H 0.770648 0.711505 0.689590 0.048 Uiso 1 1 calc R U . . .
C35 C 0.6257(3) 0.5484(2) 0.6415(2) 0.0488(7) Uani 1 1 d . . . . .
H35 H 0.680582 0.516663 0.623409 0.059 Uiso 1 1 calc R U . . .
C36 C 0.4290(2) 0.52849(19) 0.65559(17) 0.0327(5) Uani 1 1 d . . . . .
H36 H 0.339492 0.480500 0.647612 0.039 Uiso 1 1 calc R U . . .
F1 F 0.1747(2) 0.32550(15) 0.68346(17) 0.0698(6) Uani 1 1 d . . . . .
F2 F 0.11164(16) 0.19204(15) 0.77552(11) 0.0501(4) Uani 1 1 d . . . . .
F3 F -0.03406(18) 0.19638(16) 0.65585(13) 0.0575(5) Uani 1 1 d . . . . .
F4 F 0.1144(2) 0.13709(17) 0.62956(13) 0.0710(6) Uani 1 1 d . . . . .
B1 B 0.0937(3) 0.2146(2) 0.6869(2) 0.0387(6) Uani 1 1 d . . . . .
F5 F 0.03049(15) 0.32093(15) 0.23859(10) 0.0470(4) Uani 1 1 d . . . . .
F6 F -0.02609(16) 0.36210(15) 0.09668(11) 0.0479(4) Uani 1 1 d . . . . .
F7 F 0.1130(2) 0.27716(15) 0.12283(12) 0.0570(5) Uani 1 1 d . . . . .
F8 F 0.17791(16) 0.46418(15) 0.18478(13) 0.0543(4) Uani 1 1 d . . . . .
B2 B 0.0743(3) 0.3565(3) 0.1608(2) 0.0379(6) Uani 1 1 d . . . . .
O1S O 0.8987(3) 0.8075(2) 0.54862(17) 0.0734(8) Uani 1 1 d . . . . .
H1S H 0.883159 0.822456 0.495383 0.110 Uiso 1 1 calc R U . . .
C1S C 0.9208(4) 0.7084(3) 0.5438(2) 0.0554(8) Uani 1 1 d . . . . .
H1SA H 0.840284 0.641238 0.512592 0.083 Uiso 1 1 calc R U . . .
H1SB H 0.950859 0.697147 0.606226 0.083 Uiso 1 1 calc R U . . .
H1SC H 0.986896 0.717247 0.509141 0.083 Uiso 1 1 calc R U . . .
C2S C 1.0006(15) 0.9895(12) 1.0015(11) 0.0575(16) Uiso 0.5 1 d . . P A -1
N37 N 0.9312(11) 0.9037(10) 1.0247(7) 0.107(2) Uiso 0.5 1 d . . P A -1
C37 C 1.1061(12) 1.0821(11) 1.0084(9) 0.107(2) Uiso 0.5 1 d . . P A -1
H37A H 1.118530 1.095113 0.946692 0.160 Uiso 0.5 1 calc R U P A -1
H37B H 1.179940 1.072529 1.043753 0.160 Uiso 0.5 1 calc R U P A -1
H37C H 1.099338 1.148488 1.040002 0.160 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
2 -5 3 0.0743
-2 5 -3 0.0703
-1 4 5 0.0923
1 0 -1 0.0254
-1 0 1 0.0234
0 0 1 0.0904
0 0 -1 0.0621
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
N1 Ni1 N3 78.13(7) . . ?
N1 Ni1 N5 170.87(7) . . ?
N1 Ni1 N7 94.79(7) . . ?
N1 Ni1 N9 98.11(7) . . ?
N1 Ni1 N11 91.91(7) . . ?
N5 Ni1 N3 95.44(7) . . ?
N5 Ni1 N7 78.49(7) . . ?
N5 Ni1 N11 95.46(7) . . ?
N7 Ni1 N3 89.05(7) . . ?
N7 Ni1 N11 170.89(7) . . ?
N9 Ni1 N3 175.31(7) . . ?
N9 Ni1 N5 88.61(7) . . ?
N9 Ni1 N7 94.08(7) . . ?
N9 Ni1 N11 78.84(7) . . ?
N11 Ni1 N3 98.38(7) . . ?
C1 N1 Ni1 139.63(15) . . ?
C7 N1 Ni1 114.50(14) . . ?
C7 N1 C1 105.85(17) . . ?
C6 N2 C8 124.42(19) . . ?
C7 N2 C6 106.86(18) . . ?
C7 N2 C8 128.58(19) . . ?
C9 N3 Ni1 114.64(13) . . ?
C12 N3 Ni1 127.10(15) . . ?
C12 N3 C9 117.14(19) . . ?
C11 N4 C12 115.8(2) . . ?
C13 N5 Ni1 140.33(14) . . ?
C19 N5 Ni1 113.38(14) . . ?
C19 N5 C13 105.97(17) . . ?
C18 N6 C20 123.85(19) . . ?
C19 N6 C18 106.86(17) . . ?
C19 N6 C20 129.3(2) . . ?
C21 N7 Ni1 116.13(14) . . ?
C24 N7 Ni1 125.89(15) . . ?
C24 N7 C21 117.60(18) . . ?
C23 N8 C24 115.4(2) . . ?
C25 N9 Ni1 139.61(15) . . ?
C31 N9 Ni1 112.72(14) . . ?
C31 N9 C25 106.41(18) . . ?
C30 N10 C32 124.99(19) . . ?
C31 N10 C30 106.71(18) . . ?
C31 N10 C32 128.30(19) . . ?
C33 N11 Ni1 115.42(14) . . ?
C36 N11 Ni1 126.78(16) . . ?
C36 N11 C33 117.80(19) . . ?
C35 N12 C36 115.3(2) . . ?
N1 C1 C2 131.3(2) . . ?
N1 C1 C6 108.59(19) . . ?
C2 C1 C6 120.1(2) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 122.0 . . ?
C4 C5 C6 116.1(2) . . ?
C6 C5 H5 122.0 . . ?
N2 C6 C1 106.12(18) . . ?
N2 C6 C5 131.3(2) . . ?
C5 C6 C1 122.6(2) . . ?
N1 C7 N2 112.57(18) . . ?
N1 C7 C9 118.85(18) . . ?
N2 C7 C9 128.57(19) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 112.38(18) . . ?
N3 C9 C10 120.67(19) . . ?
C10 C9 C7 127.0(2) . . ?
C9 C10 H10 121.3 . . ?
C9 C10 C11 117.3(2) . . ?
C11 C10 H10 121.3 . . ?
N4 C11 C10 122.8(2) . . ?
N4 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N3 C12 N4 126.2(2) . . ?
N3 C12 H12 116.9 . . ?
N4 C12 H12 116.9 . . ?
N5 C13 C14 131.43(19) . . ?
N5 C13 C18 108.38(18) . . ?
C14 C13 C18 120.2(2) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(2) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 121.5 . . ?
C16 C17 C18 117.0(2) . . ?
C18 C17 H17 121.5 . . ?
N6 C18 C13 106.49(19) . . ?
N6 C18 C17 131.5(2) . . ?
C17 C18 C13 122.0(2) . . ?
N5 C19 N6 112.28(19) . . ?
N5 C19 C21 119.39(19) . . ?
N6 C19 C21 128.22(19) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C19 112.47(18) . . ?
N7 C21 C22 120.1(2) . . ?
C22 C21 C19 127.3(2) . . ?
C21 C22 H22 121.5 . . ?
C21 C22 C23 117.0(2) . . ?
C23 C22 H22 121.5 . . ?
N8 C23 C22 123.5(2) . . ?
N8 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
N7 C24 H24 116.9 . . ?
N8 C24 N7 126.2(2) . . ?
N8 C24 H24 116.9 . . ?
N9 C25 C26 131.5(2) . . ?
N9 C25 C30 108.72(19) . . ?
C30 C25 C26 119.8(2) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.9(2) . . ?
C27 C26 H26 121.1 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(2) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.8(2) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 121.7 . . ?
C28 C29 C30 116.6(2) . . ?
C30 C29 H29 121.7 . . ?
N10 C30 C25 106.15(18) . . ?
N10 C30 C29 131.3(2) . . ?
C29 C30 C25 122.6(2) . . ?
N9 C31 N10 112.01(18) . . ?
N9 C31 C33 119.42(18) . . ?
N10 C31 C33 128.56(19) . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 C31 112.69(18) . . ?
N11 C33 C34 120.3(2) . . ?
C34 C33 C31 127.0(2) . . ?
C33 C34 H34 121.6 . . ?
C33 C34 C35 116.9(2) . . ?
C35 C34 H34 121.6 . . ?
N12 C35 C34 123.7(2) . . ?
N12 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
N11 C36 N12 126.0(2) . . ?
N11 C36 H36 117.0 . . ?
N12 C36 H36 117.0 . . ?
F1 B1 F2 111.2(2) . . ?
F1 B1 F3 109.9(2) . . ?
F1 B1 F4 110.4(3) . . ?
F2 B1 F3 108.8(2) . . ?
F2 B1 F4 109.3(2) . . ?
F4 B1 F3 107.2(2) . . ?
F5 B2 F6 109.2(2) . . ?
F7 B2 F5 108.9(2) . . ?
F7 B2 F6 110.0(2) . . ?
F8 B2 F5 110.1(2) . . ?
F8 B2 F6 109.3(2) . . ?
F8 B2 F7 109.3(2) . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N37 C2S C37 155.9(16) . . ?
C2S C37 H37A 109.5 . . ?
C2S C37 H37B 109.5 . . ?
C2S C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
Ni1 N1 2.0595(18) . ?
Ni1 N3 2.1161(18) . ?
Ni1 N5 2.0894(18) . ?
Ni1 N7 2.0936(18) . ?
Ni1 N9 2.0799(18) . ?
Ni1 N11 2.0950(18) . ?
N1 C1 1.383(3) . ?
N1 C7 1.329(3) . ?
N2 C6 1.381(3) . ?
N2 C7 1.352(3) . ?
N2 C8 1.466(3) . ?
N3 C9 1.355(3) . ?
N3 C12 1.331(3) . ?
N4 C11 1.335(3) . ?
N4 C12 1.335(3) . ?
N5 C13 1.387(3) . ?
N5 C19 1.331(3) . ?
N6 C18 1.377(3) . ?
N6 C19 1.359(3) . ?
N6 C20 1.469(3) . ?
N7 C21 1.354(3) . ?
N7 C24 1.335(3) . ?
N8 C23 1.327(3) . ?
N8 C24 1.329(3) . ?
N9 C25 1.378(3) . ?
N9 C31 1.331(3) . ?
N10 C30 1.388(3) . ?
N10 C31 1.360(3) . ?
N10 C32 1.464(3) . ?
N11 C33 1.353(3) . ?
N11 C36 1.330(3) . ?
N12 C35 1.328(4) . ?
N12 C36 1.336(3) . ?
C1 C2 1.400(3) . ?
C1 C6 1.406(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(3) . ?
C7 C9 1.466(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.399(3) . ?
C13 C18 1.405(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(3) . ?
C19 C21 1.474(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.380(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.403(3) . ?
C25 C30 1.403(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.407(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(3) . ?
C31 C33 1.469(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.377(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
F1 B1 1.366(3) . ?
F2 B1 1.378(3) . ?
F3 B1 1.388(4) . ?
F4 B1 1.385(3) . ?
F5 B2 1.396(3) . ?
F6 B2 1.397(4) . ?
F7 B2 1.392(3) . ?
F8 B2 1.381(3) . ?
O1S H1S 0.8400 . ?
O1S C1S 1.396(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S N37 1.198(17) . ?
C2S C37 1.30(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 C2 0.1(4) . . . . ?
Ni1 N1 C1 C6 -178.51(16) . . . . ?
Ni1 N1 C7 N2 178.74(14) . . . . ?
Ni1 N1 C7 C9 -0.1(2) . . . . ?
Ni1 N3 C9 C7 -13.5(2) . . . . ?
Ni1 N3 C9 C10 165.97(16) . . . . ?
Ni1 N3 C12 N4 -166.38(17) . . . . ?
Ni1 N5 C13 C14 6.2(4) . . . . ?
Ni1 N5 C13 C18 -173.15(17) . . . . ?
Ni1 N5 C19 N6 176.03(14) . . . . ?
Ni1 N5 C19 C21 -0.4(2) . . . . ?
Ni1 N7 C21 C19 4.1(2) . . . . ?
Ni1 N7 C21 C22 -172.58(17) . . . . ?
Ni1 N7 C24 N8 169.96(17) . . . . ?
Ni1 N9 C25 C26 15.2(4) . . . . ?
Ni1 N9 C25 C30 -165.20(17) . . . . ?
Ni1 N9 C31 N10 169.38(14) . . . . ?
Ni1 N9 C31 C33 -10.9(2) . . . . ?
Ni1 N11 C33 C31 0.3(2) . . . . ?
Ni1 N11 C33 C34 179.43(19) . . . . ?
Ni1 N11 C36 N12 -179.9(2) . . . . ?
N1 C1 C2 C3 -178.8(2) . . . . ?
N1 C1 C6 N2 0.5(2) . . . . ?
N1 C1 C6 C5 -179.5(2) . . . . ?
N1 C7 C9 N3 9.2(3) . . . . ?
N1 C7 C9 C10 -170.2(2) . . . . ?
N2 C7 C9 N3 -169.4(2) . . . . ?
N2 C7 C9 C10 11.2(4) . . . . ?
N3 C9 C10 C11 2.4(3) . . . . ?
N5 C13 C14 C15 -178.1(2) . . . . ?
N5 C13 C18 N6 -0.2(2) . . . . ?
N5 C13 C18 C17 178.4(2) . . . . ?
N5 C19 C21 N7 -2.5(3) . . . . ?
N5 C19 C21 C22 173.9(2) . . . . ?
N6 C19 C21 N7 -178.3(2) . . . . ?
N6 C19 C21 C22 -1.9(4) . . . . ?
N7 C21 C22 C23 1.2(3) . . . . ?
N9 C25 C26 C27 -179.6(2) . . . . ?
N9 C25 C30 N10 0.2(2) . . . . ?
N9 C25 C30 C29 179.8(2) . . . . ?
N9 C31 C33 N11 7.2(3) . . . . ?
N9 C31 C33 C34 -171.8(2) . . . . ?
N10 C31 C33 N11 -173.1(2) . . . . ?
N10 C31 C33 C34 7.8(4) . . . . ?
N11 C33 C34 C35 -0.1(4) . . . . ?
C1 N1 C7 N2 0.1(2) . . . . ?
C1 N1 C7 C9 -178.78(18) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C1 C6 N2 -178.2(2) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 N2 178.3(2) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
C6 N2 C7 N1 0.3(2) . . . . ?
C6 N2 C7 C9 179.0(2) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C7 N1 C1 C2 178.2(2) . . . . ?
C7 N1 C1 C6 -0.4(2) . . . . ?
C7 N2 C6 C1 -0.5(2) . . . . ?
C7 N2 C6 C5 179.5(2) . . . . ?
C7 C9 C10 C11 -178.3(2) . . . . ?
C8 N2 C6 C1 175.5(2) . . . . ?
C8 N2 C6 C5 -4.5(4) . . . . ?
C8 N2 C7 N1 -175.5(2) . . . . ?
C8 N2 C7 C9 3.2(4) . . . . ?
C9 N3 C12 N4 0.8(3) . . . . ?
C9 C10 C11 N4 0.1(3) . . . . ?
C11 N4 C12 N3 1.6(3) . . . . ?
C12 N3 C9 C7 177.80(18) . . . . ?
C12 N3 C9 C10 -2.8(3) . . . . ?
C12 N4 C11 C10 -2.0(3) . . . . ?
C13 N5 C19 N6 1.2(2) . . . . ?
C13 N5 C19 C21 -175.25(18) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C13 C18 N6 -179.6(2) . . . . ?
C14 C13 C18 C17 -1.1(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 N6 178.5(2) . . . . ?
C16 C17 C18 C13 0.3(3) . . . . ?
C18 N6 C19 N5 -1.3(2) . . . . ?
C18 N6 C19 C21 174.7(2) . . . . ?
C18 C13 C14 C15 1.1(3) . . . . ?
C19 N5 C13 C14 178.8(2) . . . . ?
C19 N5 C13 C18 -0.6(2) . . . . ?
C19 N6 C18 C13 0.9(2) . . . . ?
C19 N6 C18 C17 -177.5(2) . . . . ?
C19 C21 C22 C23 -174.9(2) . . . . ?
C20 N6 C18 C13 -177.5(2) . . . . ?
C20 N6 C18 C17 4.1(4) . . . . ?
C20 N6 C19 N5 176.9(2) . . . . ?
C20 N6 C19 C21 -7.0(4) . . . . ?
C21 N7 C24 N8 -2.6(3) . . . . ?
C21 C22 C23 N8 -1.7(4) . . . . ?
C23 N8 C24 N7 2.2(3) . . . . ?
C24 N7 C21 C19 177.42(18) . . . . ?
C24 N7 C21 C22 0.7(3) . . . . ?
C24 N8 C23 C22 0.1(3) . . . . ?
C25 N9 C31 N10 -0.4(2) . . . . ?
C25 N9 C31 C33 179.32(18) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C26 C25 C30 N10 179.83(19) . . . . ?
C26 C25 C30 C29 -0.5(3) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 N10 179.5(2) . . . . ?
C28 C29 C30 C25 -0.1(4) . . . . ?
C30 N10 C31 N9 0.5(2) . . . . ?
C30 N10 C31 C33 -179.2(2) . . . . ?
C30 C25 C26 C27 0.9(3) . . . . ?
C31 N9 C25 C26 -179.5(2) . . . . ?
C31 N9 C25 C30 0.1(2) . . . . ?
C31 N10 C30 C25 -0.4(2) . . . . ?
C31 N10 C30 C29 180.0(2) . . . . ?
C31 C33 C34 C35 178.8(2) . . . . ?
C32 N10 C30 C25 -179.8(2) . . . . ?
C32 N10 C30 C29 0.5(4) . . . . ?
C32 N10 C31 N9 179.9(2) . . . . ?
C32 N10 C31 C33 0.2(4) . . . . ?
C33 N11 C36 N12 -1.1(4) . . . . ?
C33 C34 C35 N12 0.2(5) . . . . ?
C35 N12 C36 N11 1.2(4) . . . . ?
C36 N11 C33 C31 -178.59(19) . . . . ?
C36 N11 C33 C34 0.5(3) . . . . ?
C36 N12 C35 C34 -0.7(5) . . . . ?
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
1.9931 -4.9962 2.9940 -0.1316 0.3773 0.5244
-1.9931 4.9962 -2.9940 0.1316 -0.3773 -0.5244
-0.9950 4.0009 4.9972 0.2570 -0.6530 0.2957
0.9993 -0.0017 -0.9981 -0.1511 -0.0314 -0.0451
-0.9993 0.0017 0.9981 0.1511 0.0314 0.0451
-0.0000 0.0006 0.9989 0.0303 -0.0415 0.0928
0.0000 -0.0006 -0.9989 -0.0303 0.0415 -0.0928
