#------------------------------------------------------------------------------
#$Date: 2021-04-20 00:24:33 +0300 (Tue, 20 Apr 2021) $
#$Revision: 264317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518616.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_4518616
loop_
_publ_author_name
'Schiebel, Eva'
'Voccia, Maria'
'Falivene, Laura'
'Caporaso, Lucia'
'Mecking, Stefan'
_publ_section_title
;
 The Impact of Charge in a Ni(II) Polymerization Catalyst
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              5358
_journal_page_last               5368
_journal_paper_doi               10.1021/acscatal.1c00778
_journal_year                    2021
_chemical_formula_moiety         'C59 H61 N2 Ni O, C32 H12 B F24'
_chemical_formula_sum            'C91 H72 B F24 N2 Ni O'
_chemical_formula_weight         1735.02
_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
_audit_creation_date             2021-02-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                109.732(2)
_cell_angle_beta                 101.015(2)
_cell_angle_gamma                110.139(2)
_cell_formula_units_Z            2
_cell_length_a                   16.7822(5)
_cell_length_b                   18.2187(6)
_cell_length_c                   18.2294(5)
_cell_measurement_reflns_used    62281
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      1.84
_cell_volume                     4618.2(3)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
 360 frames, detector distance = 110 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51495
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.324
_diffrn_reflns_theta_min         1.840
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.9106
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisma
_exptl_crystal_F_000             1778
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0060(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         16692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0597
_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)+(0.0828P)²+3.3555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13959
_reflns_number_total             16692
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c00778_si_005.cif
_cod_data_source_block           es473
_cod_database_code               4518616
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.915
_shelx_estimated_absorpt_t_min   0.864
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H15C)=Sof(H15D)=Sof(H13C)=Sof(H13D)=Sof(C14B)=Sof(H14B)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(H13A)=Sof(H13B)=Sof(C14A)=Sof(H14A)=FVAR(1)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=1-FVAR(2)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(2)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(3)
 Sof(F18)=Sof(F16)=Sof(F17)=FVAR(3)
 Sof(F14A)=Sof(F15A)=Sof(F13A)=1-FVAR(4)
 Sof(F15)=Sof(F13)=Sof(F14)=FVAR(4)
 Sof(F24A)=Sof(F23A)=Sof(F22A)=1-FVAR(5)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(5)
 Sof(F5A)=Sof(F6A)=Sof(F4A)=1-FVAR(6)
 Sof(F6)=Sof(F5)=Sof(F4)=FVAR(6)
 Sof(F7A)=Sof(F9A)=Sof(F8A)=1-FVAR(7)
 Sof(F9)=Sof(F7)=Sof(F8)=FVAR(7)
 Sof(F1A)=Sof(F3A)=Sof(F2A)=1-FVAR(8)
 Sof(F3)=Sof(F2)=Sof(F1)=FVAR(8)
3.a Ternary CH refined with riding coordinates:
 C14A(H14A), C14B(H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C50(H50), C42(H42), C3(H3), C61(H61), C31(H31), C10(H10), C40(H40),
 C45(H45), C59(H59), C86(H86), C37(H37), C66(H66), C91(H91), C41(H41), C53(H53),
  C89(H89), C64(H64), C18(H18), C4(H4), C56(H56), C72(H72), C20(H20), C78(H78),
 C19(H19), C75(H75), C34(H34), C69(H69), C84(H84), C48(H48), C28(H28), C81(H81),
  C23(H23), C25(H25)
3.c X=CH2 refined with riding coordinates:
 C15(H15A,H15B), C15(H15C,H15D), C13(H13A,H13B), C13(H13C,H13D)
3.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C33(H33A,H33B,H33C), C58(H58A,H58B,H58C), C47(H47A,H47B,
 H47C), C36(H36A,H36B,H36C), C55(H55A,H55B,H55C), C27(H27A,H27B,H27C), C7(H7A,
 H7B,H7C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C29(H29A,H29B,H29C), C7A(H7AA,H7AB,
 H7AC), C9A(H9AA,H9AB,H9AC), C8A(H8AA,H8AB,H8AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.47792(2) 0.35093(2) 0.74831(2) 0.03742(11) Uani 1 1 d . . . . .
O1 O 0.57959(11) 0.44099(12) 0.74973(10) 0.0360(4) Uani 1 1 d . . . . .
F6 F 0.8494(7) 0.4523(5) 0.6851(6) 0.057(3) Uani 0.558(15) 1 d . . P A 1
F21 F 1.14575(13) 0.15869(13) 0.58306(11) 0.0622(5) Uani 1 1 d . . . . .
F20 F 1.14173(14) 0.04283(14) 0.49762(14) 0.0707(6) Uani 1 1 d . . . . .
F19 F 1.18817(12) 0.15880(16) 0.48029(14) 0.0721(6) Uani 1 1 d . . . . .
F22 F 0.7651(12) -0.1208(15) 0.2280(15) 0.070(4) Uani 0.51(7) 1 d . . P B 1
F15 F 1.2125(12) 0.4922(13) 0.5799(12) 0.053(2) Uani 0.52(5) 1 d . . P C 1
F23 F 0.872(2) -0.074(2) 0.1816(16) 0.066(5) Uani 0.51(7) 1 d . . P B 1
F11 F 0.45968(12) -0.02423(13) 0.34464(16) 0.0766(6) Uani 1 1 d . . . . .
N2 N 0.65114(15) 0.50276(14) 0.65500(13) 0.0344(5) Uani 1 1 d . . . . .
F3 F 0.8571(6) 0.1624(5) 0.7752(4) 0.0711(19) Uani 0.739(7) 1 d . . P D 1
F24 F 0.874(3) -0.1533(14) 0.2506(13) 0.094(5) Uani 0.51(7) 1 d . . P B 1
F12 F 0.54167(14) -0.08731(13) 0.31015(17) 0.0803(7) Uani 1 1 d . . . . .
F9 F 0.5252(8) 0.2185(8) 0.2757(9) 0.059(3) Uani 0.60(7) 1 d . . P E 1
F7 F 0.6598(9) 0.3228(15) 0.3240(11) 0.069(3) Uani 0.60(7) 1 d . . P E 1
N1 N 0.52119(14) 0.38643(15) 0.86551(13) 0.0394(5) Uani 1 1 d . . . . .
F8 F 0.6077(14) 0.1999(13) 0.2006(10) 0.083(3) Uani 0.60(7) 1 d . . P E 1
F10 F 0.56563(17) -0.01448(18) 0.43782(17) 0.0965(9) Uani 1 1 d . . . . .
F18 F 1.0454(8) 0.2855(8) 0.2128(8) 0.076(3) Uani 0.64(2) 1 d . . P F 1
C12 C 0.72507(17) 0.54690(16) 0.72026(15) 0.0340(5) Uani 1 1 d . . . . .
H12 H 0.777288 0.585132 0.715935 0.041 Uiso 1 1 calc R U . . .
C11 C 0.73313(16) 0.54196(16) 0.79696(15) 0.0337(5) Uani 1 1 d . . . . .
F13 F 1.1175(9) 0.5400(10) 0.6012(8) 0.076(3) Uani 0.52(5) 1 d . . P C 1
C43 C 0.59212(17) 0.43404(17) 0.50365(15) 0.0351(5) Uani 1 1 d . . . . .
C50 C 0.47203(18) 0.28233(17) 0.44367(15) 0.0369(5) Uani 1 1 d . . . . .
H50 H 0.435624 0.298068 0.411223 0.044 Uiso 1 1 calc R U . . .
C44 C 0.55813(18) 0.34509(17) 0.49904(15) 0.0366(5) Uani 1 1 d . . . . .
F2 F 0.9557(2) 0.1406(2) 0.7310(2) 0.0718(11) Uani 0.739(7) 1 d . . P D 1
F14 F 1.1722(11) 0.5613(7) 0.5124(10) 0.074(4) Uani 0.52(5) 1 d . . P C 1
C30 C 0.35804(18) 0.41102(18) 0.85370(16) 0.0379(6) Uani 1 1 d . . . . .
C38 C 0.63961(16) 0.51051(17) 0.57862(15) 0.0349(5) Uani 1 1 d . . . . .
C39 C 0.67348(17) 0.59320(17) 0.57958(16) 0.0354(5) Uani 1 1 d . . . . .
C17 C 0.38314(17) 0.36439(17) 0.89994(15) 0.0359(5) Uani 1 1 d . . . . .
C42 C 0.57666(18) 0.44271(18) 0.42970(16) 0.0393(6) Uani 1 1 d . . . . .
H42 H 0.542718 0.392108 0.378358 0.047 Uiso 1 1 calc R U . . .
C1 C 0.65742(16) 0.48709(16) 0.80983(15) 0.0332(5) Uani 1 1 d . . . . .
C3 C 0.60344(17) 0.44162(18) 0.91407(16) 0.0388(6) Uani 1 1 d . . . . .
H3 H 0.618673 0.452785 0.970952 0.047 Uiso 1 1 calc R U . . .
C61 C 0.99501(18) 0.14431(18) 0.47233(17) 0.0410(6) Uani 1 1 d . . . . .
H61 H 1.028950 0.197230 0.521610 0.049 Uiso 1 1 calc R U . . .
C49 C 0.43800(18) 0.19777(17) 0.43455(16) 0.0391(6) Uani 1 1 d . . . . .
C31 C 0.42102(18) 0.48546(18) 0.85427(16) 0.0404(6) Uani 1 1 d . . . . .
H31 H 0.482009 0.512127 0.890511 0.048 Uiso 1 1 calc R U . . .
C10 C 0.81848(17) 0.59117(17) 0.86072(16) 0.0374(6) Uani 1 1 d . . . . .
H10 H 0.867240 0.627322 0.850781 0.045 Uiso 1 1 calc R U . . .
C62 C 1.03190(19) 0.08627(18) 0.45070(17) 0.0421(6) Uani 1 1 d . . . . .
C40 C 0.65815(18) 0.59754(18) 0.50398(16) 0.0393(6) Uani 1 1 d . . . . .
H40 H 0.681495 0.652718 0.503343 0.047 Uiso 1 1 calc R U . . .
C16 C 0.46136(17) 0.35139(18) 0.90522(15) 0.0373(6) Uani 1 1 d . . . . .
C45 C 0.61202(18) 0.32073(17) 0.54543(16) 0.0395(6) Uani 1 1 d . . . . .
H45 H 0.671302 0.362603 0.582712 0.047 Uiso 1 1 calc R U . . .
C57 C 0.73060(19) 0.77852(18) 0.78815(16) 0.0404(6) Uani 1 1 d . . . . .
C59 C 0.68531(18) 0.69847(17) 0.71911(16) 0.0375(6) Uani 1 1 d . . . . .
H59 H 0.628431 0.657570 0.713839 0.045 Uiso 1 1 calc R U . . .
C86 C 0.73289(18) 0.21070(18) 0.36235(17) 0.0416(6) Uani 1 1 d . . . . .
H86 H 0.774374 0.261319 0.361767 0.050 Uiso 1 1 calc R U . . .
C37 C 0.26706(18) 0.37686(19) 0.80394(17) 0.0410(6) Uani 1 1 d . . . . .
H37 H 0.223064 0.327414 0.804171 0.049 Uiso 1 1 calc R U . . .
C52 C 0.72250(17) 0.67727(17) 0.65709(15) 0.0360(5) Uani 1 1 d . . . . .
C2 C 0.67387(16) 0.48758(17) 0.88951(15) 0.0350(5) Uani 1 1 d . . . . .
C32 C 0.3958(2) 0.52121(19) 0.80253(18) 0.0458(6) Uani 1 1 d . . . . .
C66 C 0.86369(19) 0.04942(18) 0.35191(17) 0.0431(6) Uani 1 1 d . . . . .
H66 H 0.805715 0.035536 0.316886 0.052 Uiso 1 1 calc R U . . .
F1 F 0.8214(4) 0.0567(3) 0.6508(4) 0.102(3) Uani 0.739(7) 1 d . . P D 1
C91 C 0.70179(18) 0.09409(18) 0.39955(18) 0.0433(6) Uani 1 1 d . . . . .
H91 H 0.721709 0.062551 0.424641 0.052 Uiso 1 1 calc R U . . .
C87 C 0.64008(18) 0.1817(2) 0.32436(17) 0.0441(6) Uani 1 1 d . . . . .
C41 C 0.6098(2) 0.52357(19) 0.42969(17) 0.0432(6) Uani 1 1 d . . . . .
H41 H 0.599238 0.528126 0.378667 0.052 Uiso 1 1 calc R U . . .
C21 C 0.48108(18) 0.30233(19) 0.94515(16) 0.0403(6) Uani 1 1 d . . . . .
C15 C 0.36931(19) 0.2383(2) 0.71361(17) 0.0467(7) Uani 1 1 d . . . . .
H15A H 0.419298 0.224811 0.720615 0.056 Uiso 0.482(8) 1 calc R U P G 1
H15B H 0.327338 0.223338 0.740572 0.056 Uiso 0.482(8) 1 calc R U P G 1
H15C H 0.356358 0.285276 0.740111 0.056 Uiso 0.518(8) 1 calc R U P G 2
H15D H 0.359758 0.193623 0.731452 0.056 Uiso 0.518(8) 1 calc R U P G 2
C53 C 0.80530(19) 0.73803(18) 0.66501(17) 0.0421(6) Uani 1 1 d . . . . .
H53 H 0.830371 0.724212 0.622650 0.050 Uiso 1 1 calc R U . . .
C89 C 0.57758(19) 0.1084(2) 0.32448(17) 0.0469(7) Uani 1 1 d . . . . .
H89 H 0.514485 0.088419 0.298865 0.056 Uiso 1 1 calc R U . . .
C60 C 0.90938(17) 0.12787(17) 0.42416(17) 0.0394(6) Uani 1 1 d . . . . .
C85 C 0.76648(18) 0.16828(18) 0.40077(17) 0.0404(6) Uani 1 1 d . . . . .
C64 C 0.98463(19) 0.00825(18) 0.37901(18) 0.0447(6) Uani 1 1 d . . . . .
H64 H 1.009313 -0.032086 0.364259 0.054 Uiso 1 1 calc R U . . .
C13 C 0.4149(2) 0.3017(2) 0.62527(17) 0.0517(7) Uani 1 1 d . . . . .
H13A H 0.463645 0.286846 0.634283 0.062 Uiso 0.482(8) 1 calc R U P G 1
H13B H 0.409902 0.330162 0.590688 0.062 Uiso 0.482(8) 1 calc R U P G 1
H13C H 0.401262 0.347827 0.653031 0.062 Uiso 0.518(8) 1 calc R U P G 2
H13D H 0.437275 0.301294 0.581122 0.062 Uiso 0.518(8) 1 calc R U P G 2
C18 C 0.32497(18) 0.32710(18) 0.93629(16) 0.0399(6) Uani 1 1 d . . . . .
H18 H 0.272152 0.335857 0.934672 0.048 Uiso 1 1 calc R U . . .
C4 C 0.76048(17) 0.53702(18) 0.94929(16) 0.0387(6) Uani 1 1 d . . . . .
H4 H 0.769514 0.534938 1.001469 0.046 Uiso 1 1 calc R U . . .
C76 C 0.88262(17) 0.23494(18) 0.54971(17) 0.0430(6) Uani 1 1 d . . . . .
C90 C 0.60925(19) 0.06519(19) 0.36272(18) 0.0461(7) Uani 1 1 d . . . . .
C5 C 0.83445(17) 0.58922(18) 0.93697(16) 0.0392(6) Uani 1 1 d . . . . .
C46 C 0.57991(19) 0.23600(19) 0.53766(17) 0.0430(6) Uani 1 1 d . . . . .
C65 C 0.90059(19) -0.00902(18) 0.32973(18) 0.0443(6) Uani 1 1 d . . . . .
C56 C 0.8140(2) 0.83776(19) 0.79477(17) 0.0458(6) Uani 1 1 d . . . . .
H56 H 0.845477 0.892574 0.842159 0.055 Uiso 1 1 calc R U . . .
C72 C 0.8791(2) 0.2805(2) 0.71428(18) 0.0527(8) Uani 1 1 d . . . . .
H72 H 0.878628 0.296147 0.769419 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4193(2) 0.2655(2) 0.97865(17) 0.0439(6) Uani 1 1 d . . . . .
H20 H 0.430363 0.231196 1.004905 0.053 Uiso 1 1 calc R U . . .
C78 C 1.00988(19) 0.35865(19) 0.4895(2) 0.0489(7) Uani 1 1 d . . . . .
H78 H 1.019924 0.374544 0.546897 0.059 Uiso 1 1 calc R U . . .
C63 C 1.1259(2) 0.1115(2) 0.50277(19) 0.0491(7) Uani 1 1 d . . . . .
C51 C 0.3441(2) 0.1311(2) 0.3749(2) 0.0532(7) Uani 1 1 d . . . . .
H51A H 0.304727 0.116466 0.406284 0.080 Uiso 1 1 calc R U . . .
H51B H 0.346760 0.078525 0.339308 0.080 Uiso 1 1 calc R U . . .
H51C H 0.319696 0.154848 0.340306 0.080 Uiso 1 1 calc R U . . .
C33 C 0.4668(2) 0.5970(2) 0.7993(2) 0.0546(8) Uani 1 1 d . . . . .
H33A H 0.505406 0.641319 0.856034 0.082 Uiso 1 1 calc R U . . .
H33B H 0.437196 0.622016 0.769933 0.082 Uiso 1 1 calc R U . . .
H33C H 0.503888 0.576917 0.769943 0.082 Uiso 1 1 calc R U . . .
C19 C 0.34237(19) 0.2779(2) 0.97445(17) 0.0429(6) Uani 1 1 d . . . . .
H19 H 0.301216 0.252451 0.997954 0.052 Uiso 1 1 calc R U . . .
C77 C 0.93910(18) 0.27844(19) 0.43119(19) 0.0445(6) Uani 1 1 d . . . . .
C54 C 0.8520(2) 0.8186(2) 0.73381(18) 0.0471(7) Uani 1 1 d . . . . .
C75 C 0.87702(19) 0.17932(19) 0.58747(17) 0.0447(6) Uani 1 1 d . . . . .
H75 H 0.875080 0.124463 0.557225 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5657(2) 0.2910(2) 0.95430(19) 0.0495(7) Uani 1 1 d . . . . .
C35 C 0.2399(2) 0.4135(2) 0.75452(19) 0.0490(7) Uani 1 1 d . . . . .
F16 F 0.9655(5) 0.3578(8) 0.2120(5) 0.090(2) Uani 0.64(2) 1 d . . P F 1
C34 C 0.3054(2) 0.4851(2) 0.75379(19) 0.0518(7) Uani 1 1 d . . . . .
H34 H 0.287737 0.509804 0.719105 0.062 Uiso 1 1 calc R U . . .
C69 C 0.8844(2) 0.3144(2) 0.59798(19) 0.0510(7) Uani 1 1 d . . . . .
H69 H 0.885441 0.354024 0.574719 0.061 Uiso 1 1 calc R U . . .
C58 C 0.6892(2) 0.8024(2) 0.85353(19) 0.0526(7) Uani 1 1 d . . . . .
H58A H 0.653841 0.832040 0.839930 0.079 Uiso 1 1 calc R U . . .
H58B H 0.737375 0.841198 0.907814 0.079 Uiso 1 1 calc R U . . .
H58C H 0.649588 0.749589 0.855403 0.079 Uiso 1 1 calc R U . . .
C84 C 0.92984(18) 0.2583(2) 0.3475(2) 0.0483(7) Uani 1 1 d . . . . .
H84 H 0.883245 0.204036 0.305581 0.058 Uiso 1 1 calc R U . . .
C79 C 1.06607(19) 0.4160(2) 0.4664(2) 0.0543(8) Uani 1 1 d . . . . .
C48 C 0.49281(19) 0.17580(18) 0.48248(17) 0.0410(6) Uani 1 1 d . . . . .
H48 H 0.469999 0.118104 0.477295 0.049 Uiso 1 1 calc R U . . .
C73 C 0.8741(2) 0.2004(2) 0.66768(18) 0.0494(7) Uani 1 1 d . . . . .
C70 C 0.8846(2) 0.3367(2) 0.67900(19) 0.0560(8) Uani 1 1 d . . . . .
F17 F 0.9017(3) 0.2243(6) 0.1810(3) 0.079(3) Uani 0.64(2) 1 d . . P F 1
F5 F 0.9634(7) 0.4748(5) 0.7841(5) 0.096(4) Uani 0.558(15) 1 d . . P A 1
C67 C 0.8512(2) -0.0894(2) 0.2496(2) 0.0517(7) Uani 1 1 d . . . . .
C6 C 0.92780(19) 0.6423(2) 1.00625(18) 0.0553(8) Uani 1 1 d . . . . .
C47 C 0.6387(2) 0.2104(2) 0.5870(2) 0.0593(8) Uani 1 1 d . . . . .
H47A H 0.685969 0.206311 0.563919 0.089 Uiso 1 1 calc R U . . .
H47B H 0.601573 0.153905 0.584185 0.089 Uiso 1 1 calc R U . . .
H47C H 0.666711 0.254299 0.645068 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5907(2) 0.2590(2) 0.8853(2) 0.0574(8) Uani 1 1 d . . . . .
H28 H 0.552160 0.241925 0.831048 0.069 Uiso 1 1 calc R U . . .
C92 C 0.5450(2) -0.0144(2) 0.3642(2) 0.0570(8) Uani 1 1 d . . . . .
C82 C 0.9861(2) 0.3147(2) 0.3241(2) 0.0560(8) Uani 1 1 d . . . . .
C80 C 1.1411(2) 0.5006(2) 0.5322(3) 0.0617(9) Uani 1 1 d . . . . .
C88 C 0.6089(2) 0.2282(3) 0.2812(2) 0.0535(8) Uani 1 1 d . . . . .
C81 C 1.0552(2) 0.3955(2) 0.3841(2) 0.0601(9) Uani 1 1 d . . . . .
H81 H 1.093469 0.434977 0.368483 0.072 Uiso 1 1 calc R U . . .
C36 C 0.1415(2) 0.3746(3) 0.7009(2) 0.0650(9) Uani 1 1 d . . . . .
H36A H 0.135317 0.350075 0.642112 0.098 Uiso 1 1 calc R U . . .
H36B H 0.120670 0.420014 0.712452 0.098 Uiso 1 1 calc R U . . .
H36C H 0.104837 0.328583 0.713357 0.098 Uiso 1 1 calc R U . . .
C55 C 0.9417(2) 0.8839(2) 0.7409(2) 0.0705(11) Uani 1 1 d . . . . .
H55A H 0.958173 0.858374 0.693021 0.106 Uiso 1 1 calc R U . . .
H55B H 0.988486 0.899290 0.792209 0.106 Uiso 1 1 calc R U . . .
H55C H 0.936580 0.936179 0.742028 0.106 Uiso 1 1 calc R U . . .
B1 B 0.8745(2) 0.2034(2) 0.4516(2) 0.0416(7) Uani 1 1 d . . . . .
F4 F 0.8272(9) 0.4074(6) 0.7777(7) 0.109(3) Uani 0.558(15) 1 d . . P A 1
C74 C 0.8694(3) 0.1377(3) 0.7030(2) 0.0779(12) Uani 1 1 d . . . . .
C26 C 0.6720(3) 0.2523(3) 0.8966(3) 0.0861(13) Uani 1 1 d . . . . .
C23 C 0.6211(3) 0.3133(3) 1.0324(2) 0.0781(12) Uani 1 1 d . . . . .
H23 H 0.603464 0.334163 1.078796 0.094 Uiso 1 1 calc R U . . .
C83 C 0.9736(2) 0.2908(3) 0.2349(3) 0.0727(11) Uani 1 1 d . . . . .
C71 C 0.8913(4) 0.4234(3) 0.7299(3) 0.0904(16) Uani 1 1 d . . . . .
C27 C 0.7006(3) 0.2224(4) 0.8221(4) 0.116(2) Uani 1 1 d . . . . .
H27A H 0.653331 0.207889 0.771573 0.174 Uiso 1 1 calc R U . . .
H27B H 0.709785 0.170820 0.817099 0.174 Uiso 1 1 calc R U . . .
H27C H 0.757244 0.268978 0.829495 0.174 Uiso 1 1 calc R U . . .
C25 C 0.7261(3) 0.2752(4) 0.9768(3) 0.1077(19) Uani 1 1 d . . . . .
H25 H 0.780735 0.269199 0.984592 0.129 Uiso 1 1 calc R U . . .
C24 C 0.7016(3) 0.3063(5) 1.0455(3) 0.1077(19) Uani 1 1 d . . . . .
C7 C 0.9575(4) 0.5703(5) 1.0203(4) 0.0705(19) Uani 0.653(7) 1 d . . P H 1
H7A H 0.912523 0.533970 1.036130 0.106 Uiso 0.653(7) 1 calc R U P H 1
H7B H 1.016774 0.600068 1.064551 0.106 Uiso 0.653(7) 1 calc R U P H 1
H7C H 0.961138 0.533736 0.968653 0.106 Uiso 0.653(7) 1 calc R U P H 1
C9 C 1.0013(4) 0.6934(5) 0.9808(4) 0.0637(17) Uani 0.653(7) 1 d . . P H 1
H9A H 1.006261 0.653237 0.932194 0.096 Uiso 0.653(7) 1 calc R U P H 1
H9B H 1.059264 0.724397 1.026919 0.096 Uiso 0.653(7) 1 calc R U P H 1
H9C H 0.985581 0.735332 0.967036 0.096 Uiso 0.653(7) 1 calc R U P H 1
C8 C 0.9238(3) 0.6973(5) 1.0849(3) 0.071(2) Uani 0.653(7) 1 d . . P H 1
H8A H 0.899056 0.736204 1.075689 0.106 Uiso 0.653(7) 1 calc R U P H 1
H8B H 0.984816 0.731811 1.126716 0.106 Uiso 0.653(7) 1 calc R U P H 1
H8C H 0.884742 0.660243 1.104558 0.106 Uiso 0.653(7) 1 calc R U P H 1
C29 C 0.7613(5) 0.3335(7) 1.1327(4) 0.177(4) Uani 1 1 d . . . . .
H29A H 0.820162 0.381141 1.146443 0.266 Uiso 1 1 calc R U . . .
H29B H 0.769858 0.283972 1.135821 0.266 Uiso 1 1 calc R U . . .
H29C H 0.732359 0.353052 1.172201 0.266 Uiso 1 1 calc R U . . .
C14A C 0.3565(4) 0.2837(4) 0.6593(3) 0.0442(18) Uani 0.482(8) 1 d . . P G 1
H14A H 0.310566 0.307026 0.658279 0.053 Uiso 0.482(8) 1 calc R U P G 1
C14B C 0.4020(3) 0.2349(3) 0.6492(3) 0.0375(15) Uani 0.518(8) 1 d . . P G 2
H14B H 0.428492 0.193713 0.629521 0.045 Uiso 0.518(8) 1 calc R U P G 2
C7A C 0.9980(7) 0.6376(12) 0.9766(7) 0.068(4) Uani 0.347(7) 1 d . . P H 2
H7AA H 0.991093 0.577865 0.956247 0.102 Uiso 0.347(7) 1 calc R U P H 2
H7AB H 1.056352 0.676772 1.021774 0.102 Uiso 0.347(7) 1 calc R U P H 2
H7AC H 0.995474 0.654943 0.931185 0.102 Uiso 0.347(7) 1 calc R U P H 2
C9A C 0.9381(7) 0.7459(6) 1.0340(6) 0.057(3) Uani 0.347(7) 1 d . . P H 2
H9AA H 0.934246 0.758400 0.985557 0.085 Uiso 0.347(7) 1 calc R U P H 2
H9AB H 0.996751 0.787500 1.078032 0.085 Uiso 0.347(7) 1 calc R U P H 2
H9AC H 0.889330 0.750925 1.054270 0.085 Uiso 0.347(7) 1 calc R U P H 2
C8A C 0.9268(6) 0.6327(8) 1.0842(6) 0.061(3) Uani 0.347(7) 1 d . . P H 2
H8AA H 0.874292 0.637842 1.097075 0.091 Uiso 0.347(7) 1 calc R U P H 2
H8AB H 0.982435 0.678335 1.130104 0.091 Uiso 0.347(7) 1 calc R U P H 2
H8AC H 0.922934 0.575553 1.076745 0.091 Uiso 0.347(7) 1 calc R U P H 2
F16A F 0.9232(12) 0.3074(11) 0.1997(5) 0.091(5) Uani 0.36(2) 1 d . . P F 2
F17A F 0.9337(13) 0.1936(5) 0.1906(7) 0.084(5) Uani 0.36(2) 1 d . . P F 2
F18A F 1.0501(13) 0.3177(18) 0.2275(14) 0.099(7) Uani 0.36(2) 1 d . . P F 2
F14A F 1.1920(13) 0.5457(14) 0.4900(15) 0.100(5) Uani 0.48(5) 1 d . . P C 2
F15A F 1.1972(16) 0.4893(14) 0.5669(15) 0.070(5) Uani 0.48(5) 1 d . . P C 2
F13A F 1.1107(9) 0.5478(9) 0.569(3) 0.117(8) Uani 0.48(5) 1 d . . P C 2
F24A F 0.8825(19) -0.0847(17) 0.1951(18) 0.056(3) Uani 0.49(7) 1 d . . P B 2
F23A F 0.7595(11) -0.1111(14) 0.2184(14) 0.063(4) Uani 0.49(7) 1 d . . P B 2
F22A F 0.8524(13) -0.1597(10) 0.2555(10) 0.057(3) Uani 0.49(7) 1 d . . P B 2
F5A F 0.9857(4) 0.4964(4) 0.7307(10) 0.109(6) Uani 0.442(15) 1 d . . P A 2
F6A F 0.8465(8) 0.4546(7) 0.6883(7) 0.066(5) Uani 0.442(15) 1 d . . P A 2
F4A F 0.9045(16) 0.4511(11) 0.7972(5) 0.138(9) Uani 0.442(15) 1 d . . P A 2
F7A F 0.6503(18) 0.299(2) 0.3144(18) 0.086(5) Uani 0.40(7) 1 d . . P E 2
F9A F 0.5186(16) 0.202(3) 0.259(3) 0.112(8) Uani 0.40(7) 1 d . . P E 2
F8A F 0.623(3) 0.215(3) 0.214(2) 0.089(6) Uani 0.40(7) 1 d . . P E 2
F1A F 0.7498(7) 0.0831(6) 0.6690(7) 0.093(4) Uani 0.261(7) 1 d . . P D 2
F3A F 0.8371(17) 0.1430(16) 0.7654(15) 0.089(7) Uani 0.261(7) 1 d . . P D 2
F2A F 0.8598(17) 0.0687(12) 0.6662(12) 0.121(10) Uani 0.261(7) 1 d . . P D 2
H2 H 0.609(2) 0.465(2) 0.664(2) 0.053(9) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Ni1 N1 95.10(9) . . ?
O1 Ni1 C15 163.61(10) . . ?
O1 Ni1 C13 93.34(11) . . ?
O1 Ni1 C14A 125.63(19) . . ?
O1 Ni1 C14B 123.50(15) . . ?
N1 Ni1 C15 99.48(11) . . ?
N1 Ni1 C13 171.41(12) . . ?
N1 Ni1 C14A 134.80(18) . . ?
N1 Ni1 C14B 133.52(16) . . ?
C15 Ni1 C14B 40.11(16) . . ?
C13 Ni1 C15 72.38(12) . . ?
C13 Ni1 C14B 40.49(17) . . ?
C14A Ni1 C15 44.6(2) . . ?
C14A Ni1 C13 36.89(19) . . ?
C1 O1 Ni1 125.17(16) . . ?
C12 N2 C38 125.9(2) . . ?
C12 N2 H2 110(2) . . ?
C38 N2 H2 124(2) . . ?
C3 N1 Ni1 123.85(18) . . ?
C3 N1 C16 115.7(2) . . ?
C16 N1 Ni1 120.41(17) . . ?
N2 C12 H12 117.6 . . ?
N2 C12 C11 124.8(2) . . ?
C11 C12 H12 117.6 . . ?
C12 C11 C1 121.6(2) . . ?
C10 C11 C12 118.2(2) . . ?
C10 C11 C1 120.2(2) . . ?
C38 C43 C44 123.7(2) . . ?
C42 C43 C44 118.6(2) . . ?
C42 C43 C38 117.7(2) . . ?
C44 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C49 C50 C44 121.9(2) . . ?
C50 C44 C43 119.3(2) . . ?
C50 C44 C45 118.6(2) . . ?
C45 C44 C43 122.0(2) . . ?
C31 C30 C17 123.3(2) . . ?
C31 C30 C37 118.0(3) . . ?
C37 C30 C17 118.6(2) . . ?
C43 C38 N2 118.3(2) . . ?
C43 C38 C39 121.5(2) . . ?
C39 C38 N2 120.1(2) . . ?
C38 C39 C52 124.3(2) . . ?
C40 C39 C38 118.0(2) . . ?
C40 C39 C52 117.6(2) . . ?
C16 C17 C30 122.8(2) . . ?
C18 C17 C30 119.6(2) . . ?
C18 C17 C16 117.4(2) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 C43 121.3(2) . . ?
C41 C42 H42 119.3 . . ?
O1 C1 C11 119.3(2) . . ?
O1 C1 C2 124.2(2) . . ?
C2 C1 C11 116.4(2) . . ?
N1 C3 H3 117.1 . . ?
N1 C3 C2 125.8(2) . . ?
C2 C3 H3 117.1 . . ?
C62 C61 H61 118.8 . . ?
C62 C61 C60 122.5(3) . . ?
C60 C61 H61 118.8 . . ?
C50 C49 C51 121.0(3) . . ?
C50 C49 C48 118.2(2) . . ?
C48 C49 C51 120.8(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.4 . . ?
C11 C10 H10 118.5 . . ?
C5 C10 C11 122.9(2) . . ?
C5 C10 H10 118.5 . . ?
C61 C62 C64 120.6(3) . . ?
C61 C62 C63 118.8(3) . . ?
C64 C62 C63 120.4(3) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.5(3) . . ?
C41 C40 H40 119.2 . . ?
C17 C16 N1 118.7(2) . . ?
C17 C16 C21 121.9(2) . . ?
C21 C16 N1 119.3(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C59 C57 C56 118.9(3) . . ?
C59 C57 C58 120.7(3) . . ?
C56 C57 C58 120.4(3) . . ?
C57 C59 H59 119.7 . . ?
C57 C59 C52 120.7(2) . . ?
C52 C59 H59 119.7 . . ?
C87 C86 H86 118.8 . . ?
C85 C86 H86 118.8 . . ?
C85 C86 C87 122.4(3) . . ?
C30 C37 H37 119.1 . . ?
C35 C37 C30 121.7(3) . . ?
C35 C37 H37 119.1 . . ?
C59 C52 C39 122.2(2) . . ?
C53 C52 C39 118.5(2) . . ?
C53 C52 C59 119.2(2) . . ?
C1 C2 C3 123.0(2) . . ?
C4 C2 C1 120.2(2) . . ?
C4 C2 C3 116.8(2) . . ?
C31 C32 C33 119.8(3) . . ?
C34 C32 C31 118.9(3) . . ?
C34 C32 C33 121.2(3) . . ?
C60 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
C65 C66 C60 122.0(3) . . ?
C85 C91 H91 119.0 . . ?
C90 C91 H91 119.0 . . ?
C90 C91 C85 122.1(3) . . ?
C86 C87 C88 119.5(3) . . ?
C89 C87 C86 120.4(3) . . ?
C89 C87 C88 120.0(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.8(2) . . ?
C40 C41 H41 120.1 . . ?
C16 C21 C22 122.5(3) . . ?
C20 C21 C16 117.7(2) . . ?
C20 C21 C22 119.8(3) . . ?
Ni1 C15 H15A 75.3 . . ?
Ni1 C15 H15B 130.2 . . ?
Ni1 C15 H15C 71.0 . . ?
Ni1 C15 H15D 132.0 . . ?
H15A C15 H15B 120.0 . . ?
H15C C15 H15D 120.0 . . ?
C14A C15 Ni1 67.0(2) . . ?
C14A C15 H15A 120.0 . . ?
C14A C15 H15B 120.0 . . ?
C14B C15 Ni1 69.9(2) . . ?
C14B C15 H15C 120.0 . . ?
C14B C15 H15D 120.0 . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.2(3) . . ?
C54 C53 H53 119.4 . . ?
C87 C89 H89 120.8 . . ?
C90 C89 C87 118.4(3) . . ?
C90 C89 H89 120.8 . . ?
C61 C60 B1 118.8(2) . . ?
C66 C60 C61 115.8(2) . . ?
C66 C60 B1 125.2(2) . . ?
C86 C85 C91 116.0(2) . . ?
C86 C85 B1 124.2(3) . . ?
C91 C85 B1 119.6(3) . . ?
C62 C64 H64 121.0 . . ?
C65 C64 C62 118.1(3) . . ?
C65 C64 H64 121.0 . . ?
Ni1 C13 H13A 71.4 . . ?
Ni1 C13 H13B 130.5 . . ?
Ni1 C13 H13C 71.1 . . ?
Ni1 C13 H13D 132.0 . . ?
H13A C13 H13B 120.0 . . ?
H13C C13 H13D 120.0 . . ?
C14A C13 Ni1 70.7(3) . . ?
C14A C13 H13A 120.0 . . ?
C14A C13 H13B 120.0 . . ?
C14B C13 Ni1 69.8(2) . . ?
C14B C13 H13C 120.0 . . ?
C14B C13 H13D 120.0 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.2 . . ?
C2 C4 H4 118.1 . . ?
C5 C4 C2 123.8(2) . . ?
C5 C4 H4 118.1 . . ?
C75 C76 C69 115.1(3) . . ?
C75 C76 B1 121.4(2) . . ?
C69 C76 B1 123.0(3) . . ?
C91 C90 C92 118.6(3) . . ?
C89 C90 C91 120.8(3) . . ?
C89 C90 C92 120.6(3) . . ?
C10 C5 C4 116.4(2) . . ?
C10 C5 C6 122.9(2) . . ?
C4 C5 C6 120.7(2) . . ?
C45 C46 C47 120.5(3) . . ?
C48 C46 C45 118.4(3) . . ?
C48 C46 C47 121.1(3) . . ?
C66 C65 C67 119.7(3) . . ?
C64 C65 C66 121.0(3) . . ?
C64 C65 C67 119.2(3) . . ?
C57 C56 H56 119.2 . . ?
C54 C56 C57 121.6(3) . . ?
C54 C56 H56 119.2 . . ?
C73 C72 H72 120.8 . . ?
C70 C72 H72 120.8 . . ?
C70 C72 C73 118.3(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C77 C78 H78 118.9 . . ?
C79 C78 H78 118.9 . . ?
C79 C78 C77 122.3(3) . . ?
F21 C63 F20 105.7(3) . . ?
F21 C63 F19 106.1(3) . . ?
F21 C63 C62 113.4(2) . . ?
F20 C63 C62 113.1(3) . . ?
F19 C63 F20 106.0(2) . . ?
F19 C63 C62 111.9(3) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C78 C77 C84 115.7(3) . . ?
C78 C77 B1 126.1(3) . . ?
C84 C77 B1 117.8(3) . . ?
C53 C54 C55 120.2(3) . . ?
C56 C54 C53 118.5(3) . . ?
C56 C54 C55 121.2(3) . . ?
C76 C75 H75 118.5 . . ?
C76 C75 C73 123.1(3) . . ?
C73 C75 H75 118.5 . . ?
C28 C22 C21 121.5(3) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 C28 119.4(3) . . ?
C37 C35 C34 118.5(3) . . ?
C37 C35 C36 120.5(3) . . ?
C34 C35 C36 121.0(3) . . ?
C32 C34 C35 121.6(3) . . ?
C32 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C76 C69 H69 119.1 . . ?
C70 C69 C76 121.8(3) . . ?
C70 C69 H69 119.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C77 C84 H84 118.8 . . ?
C82 C84 C77 122.4(3) . . ?
C82 C84 H84 118.8 . . ?
C78 C79 C80 119.4(3) . . ?
C81 C79 C78 121.1(3) . . ?
C81 C79 C80 119.5(3) . . ?
C49 C48 H48 119.0 . . ?
C46 C48 C49 122.0(3) . . ?
C46 C48 H48 119.0 . . ?
C72 C73 C75 120.0(3) . . ?
C72 C73 C74 120.7(3) . . ?
C75 C73 C74 119.2(3) . . ?
C72 C70 C69 121.5(3) . . ?
C72 C70 C71 118.1(3) . . ?
C69 C70 C71 120.3(4) . . ?
F22 C67 F23 105.6(14) . . ?
F22 C67 F24 107.6(12) . . ?
F22 C67 C65 114.0(9) . . ?
F23 C67 C65 111.8(11) . . ?
F24 C67 F23 104.9(13) . . ?
F24 C67 C65 112.3(9) . . ?
F24A C67 C65 113.3(13) . . ?
F24A C67 F23A 107.5(15) . . ?
F24A C67 F22A 104.7(14) . . ?
F23A C67 C65 112.7(9) . . ?
F22A C67 C65 113.5(7) . . ?
F22A C67 F23A 104.4(11) . . ?
C5 C6 C7 105.2(3) . . ?
C5 C6 C9A 100.8(4) . . ?
C9 C6 C5 113.4(3) . . ?
C9 C6 C7 104.6(4) . . ?
C8 C6 C5 112.0(3) . . ?
C8 C6 C7 108.6(5) . . ?
C8 C6 C9 112.4(5) . . ?
C7A C6 C5 112.5(5) . . ?
C7A C6 C9A 107.6(9) . . ?
C7A C6 C8A 119.0(8) . . ?
C8A C6 C5 112.8(4) . . ?
C8A C6 C9A 101.6(7) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C22 C28 H28 120.0 . . ?
C26 C28 C22 119.9(3) . . ?
C26 C28 H28 120.0 . . ?
F11 C92 C90 112.8(3) . . ?
F12 C92 F11 105.7(3) . . ?
F12 C92 C90 112.6(3) . . ?
F10 C92 F11 105.8(3) . . ?
F10 C92 F12 106.5(3) . . ?
F10 C92 C90 112.9(3) . . ?
C84 C82 C81 120.4(3) . . ?
C84 C82 C83 120.5(3) . . ?
C81 C82 C83 119.1(3) . . ?
F15 C80 C79 114.1(8) . . ?
F13 C80 F15 95.0(11) . . ?
F13 C80 C79 113.8(6) . . ?
F14 C80 F15 110.7(11) . . ?
F14 C80 F13 102.2(9) . . ?
F14 C80 C79 118.0(7) . . ?
F14A C80 C79 107.5(9) . . ?
F15A C80 C79 110.5(11) . . ?
F15A C80 F14A 98.4(14) . . ?
F15A C80 F13A 122(2) . . ?
F13A C80 C79 110.7(8) . . ?
F13A C80 F14A 106.0(11) . . ?
F9 C88 F7 100.9(9) . . ?
F9 C88 F8 105.3(10) . . ?
F9 C88 C87 113.9(5) . . ?
F7 C88 C87 114.5(7) . . ?
F8 C88 F7 109.1(11) . . ?
F8 C88 C87 112.2(9) . . ?
F7A C88 C87 112.1(13) . . ?
F7A C88 F9A 115(2) . . ?
F7A C88 F8A 99(2) . . ?
F9A C88 C87 113.2(10) . . ?
F8A C88 C87 112.8(13) . . ?
F8A C88 F9A 104.1(16) . . ?
C79 C81 C82 118.1(3) . . ?
C79 C81 H81 120.9 . . ?
C82 C81 H81 120.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C60 B1 C85 113.0(2) . . ?
C60 B1 C76 109.9(2) . . ?
C76 B1 C85 104.4(2) . . ?
C77 B1 C60 103.3(2) . . ?
C77 B1 C85 111.6(2) . . ?
C77 B1 C76 114.8(2) . . ?
F3 C74 F2 98.3(4) . . ?
F3 C74 C73 112.1(5) . . ?
F2 C74 C73 110.7(4) . . ?
F1 C74 F3 116.6(6) . . ?
F1 C74 F2 101.5(5) . . ?
F1 C74 C73 115.4(4) . . ?
C73 C74 F1A 96.4(4) . . ?
F3A C74 C73 118.9(9) . . ?
F3A C74 F1A 66.6(12) . . ?
F2A C74 C73 124.1(8) . . ?
F2A C74 F1A 81.5(12) . . ?
F2A C74 F3A 111.3(13) . . ?
C28 C26 C27 119.4(4) . . ?
C28 C26 C25 118.9(4) . . ?
C25 C26 C27 121.7(4) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.1(4) . . ?
C24 C23 H23 119.0 . . ?
F18 C83 F16 101.2(5) . . ?
F18 C83 C82 115.2(6) . . ?
F16 C83 C82 111.6(5) . . ?
F17 C83 F18 108.2(7) . . ?
F17 C83 F16 100.6(4) . . ?
F17 C83 C82 117.8(3) . . ?
C82 C83 F17A 107.4(5) . . ?
F16A C83 C82 116.8(7) . . ?
F16A C83 F17A 103.8(7) . . ?
F16A C83 F18A 114.0(12) . . ?
F18A C83 C82 109.0(11) . . ?
F18A C83 F17A 105.0(12) . . ?
F6 C71 C70 112.9(5) . . ?
F6 C71 F4 97.7(7) . . ?
C70 C71 F4 106.0(5) . . ?
C70 C71 F5A 105.7(4) . . ?
F5 C71 F6 118.0(7) . . ?
F5 C71 C70 115.8(5) . . ?
F5 C71 F4 103.3(6) . . ?
F6A C71 C70 115.7(6) . . ?
F6A C71 F5A 86.0(8) . . ?
F4A C71 C70 125.1(8) . . ?
F4A C71 F5A 98.1(12) . . ?
F4A C71 F6A 114.6(8) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.5(4) . . ?
C24 C25 H25 119.2 . . ?
C23 C24 C25 118.1(4) . . ?
C23 C24 C29 120.2(5) . . ?
C25 C24 C29 121.7(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Ni1 C14A H14A 121.3 . . ?
C15 C14A Ni1 68.4(2) . . ?
C15 C14A H14A 121.3 . . ?
C13 C14A Ni1 72.4(3) . . ?
C13 C14A C15 116.7(5) . . ?
C13 C14A H14A 121.3 . . ?
Ni1 C14B H14B 120.3 . . ?
C15 C14B Ni1 69.9(2) . . ?
C15 C14B C13 118.0(4) . . ?
C15 C14B H14B 120.3 . . ?
C13 C14B Ni1 69.7(2) . . ?
C13 C14B H14B 120.3 . . ?
C6 C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
C6 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6 C9A H9AA 109.5 . . ?
C6 C9A H9AB 109.5 . . ?
C6 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C6 C8A H8AA 109.5 . . ?
C6 C8A H8AB 109.5 . . ?
C6 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
F3A F1A C74 44.8(8) . . ?
C74 F3A F1A 68.6(12) . . ?
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 O1 1.9055(18) . ?
Ni1 N1 1.913(2) . ?
Ni1 C15 2.010(3) . ?
Ni1 C13 2.009(3) . ?
Ni1 C14A 1.990(5) . ?
Ni1 C14B 2.010(5) . ?
O1 C1 1.299(3) . ?
F6 C71 1.328(10) . ?
F21 C63 1.326(4) . ?
F20 C63 1.344(4) . ?
F19 C63 1.336(4) . ?
F22 C67 1.278(19) . ?
F15 C80 1.426(19) . ?
F23 C67 1.44(3) . ?
F11 C92 1.339(4) . ?
N2 C12 1.305(3) . ?
N2 C38 1.430(3) . ?
N2 H2 0.88(4) . ?
F3 C74 1.321(8) . ?
F24 C67 1.36(2) . ?
F12 C92 1.334(4) . ?
F9 C88 1.333(11) . ?
F7 C88 1.46(2) . ?
N1 C3 1.295(3) . ?
N1 C16 1.445(3) . ?
F8 C88 1.376(16) . ?
F10 C92 1.321(4) . ?
F18 C83 1.366(11) . ?
C12 H12 0.9500 . ?
C12 C11 1.415(4) . ?
C11 C1 1.438(4) . ?
C11 C10 1.408(4) . ?
F13 C80 1.424(12) . ?
C43 C44 1.487(4) . ?
C43 C38 1.406(4) . ?
C43 C42 1.396(4) . ?
C50 H50 0.9500 . ?
C50 C44 1.393(4) . ?
C50 C49 1.383(4) . ?
C44 C45 1.403(4) . ?
F2 C74 1.417(6) . ?
F14 C80 1.253(12) . ?
C30 C17 1.484(4) . ?
C30 C31 1.399(4) . ?
C30 C37 1.406(4) . ?
C38 C39 1.408(4) . ?
C39 C40 1.387(4) . ?
C39 C52 1.499(4) . ?
C17 C16 1.404(4) . ?
C17 C18 1.396(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.384(4) . ?
C1 C2 1.422(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.439(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(4) . ?
C61 C60 1.403(4) . ?
C49 C51 1.509(4) . ?
C49 C48 1.397(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(4) . ?
C10 H10 0.9500 . ?
C10 C5 1.379(4) . ?
C62 C64 1.390(4) . ?
C62 C63 1.494(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(4) . ?
C16 C21 1.410(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(4) . ?
C57 C59 1.386(4) . ?
C57 C56 1.394(4) . ?
C57 C58 1.505(4) . ?
C59 H59 0.9500 . ?
C59 C52 1.399(4) . ?
C86 H86 0.9500 . ?
C86 C87 1.400(4) . ?
C86 C85 1.386(4) . ?
C37 H37 0.9500 . ?
C37 C35 1.387(4) . ?
C52 C53 1.390(4) . ?
C2 C4 1.394(4) . ?
C32 C33 1.509(4) . ?
C32 C34 1.388(4) . ?
C66 H66 0.9500 . ?
C66 C60 1.398(4) . ?
C66 C65 1.393(4) . ?
F1 C74 1.293(6) . ?
C91 H91 0.9500 . ?
C91 C85 1.402(4) . ?
C91 C90 1.393(4) . ?
C87 C89 1.386(4) . ?
C87 C88 1.487(5) . ?
C41 H41 0.9500 . ?
C21 C20 1.392(4) . ?
C21 C22 1.491(4) . ?
C15 H15A 0.9500 . ?
C15 H15B 0.9500 . ?
C15 H15C 0.9500 . ?
C15 H15D 0.9500 . ?
C15 C14A 1.518(7) . ?
C15 C14B 1.379(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.380(5) . ?
C60 B1 1.640(4) . ?
C85 B1 1.647(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(4) . ?
C13 H13A 0.9500 . ?
C13 H13B 0.9500 . ?
C13 H13C 0.9500 . ?
C13 H13D 0.9500 . ?
C13 C14A 1.265(7) . ?
C13 C14B 1.391(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C76 C75 1.393(4) . ?
C76 C69 1.404(4) . ?
C76 B1 1.644(4) . ?
C90 C92 1.492(4) . ?
C5 C6 1.536(4) . ?
C46 C48 1.393(4) . ?
C46 C47 1.503(4) . ?
C65 C67 1.491(4) . ?
C56 H56 0.9500 . ?
C56 C54 1.388(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.382(4) . ?
C72 C70 1.368(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(4) . ?
C78 H78 0.9500 . ?
C78 C77 1.396(4) . ?
C78 C79 1.388(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C19 H19 0.9500 . ?
C77 C84 1.406(4) . ?
C77 B1 1.632(4) . ?
C54 C55 1.511(4) . ?
C75 H75 0.9500 . ?
C75 C73 1.396(4) . ?
C22 C28 1.403(4) . ?
C22 C23 1.379(5) . ?
C35 C34 1.393(4) . ?
C35 C36 1.515(4) . ?
F16 C83 1.456(9) . ?
C34 H34 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.392(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C84 H84 0.9500 . ?
C84 C82 1.382(4) . ?
C79 C80 1.496(5) . ?
C79 C81 1.376(5) . ?
C48 H48 0.9500 . ?
C73 C74 1.476(5) . ?
C70 C71 1.489(5) . ?
F17 C83 1.276(6) . ?
F5 C71 1.207(9) . ?
C67 F24A 1.22(3) . ?
C67 F23A 1.394(16) . ?
C67 F22A 1.329(15) . ?
C6 C7 1.631(7) . ?
C6 C9 1.524(7) . ?
C6 C8 1.476(6) . ?
C6 C7A 1.402(11) . ?
C6 C9A 1.716(10) . ?
C6 C8A 1.492(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C26 1.395(5) . ?
C82 C81 1.400(5) . ?
C82 C83 1.485(5) . ?
C80 F14A 1.481(19) . ?
C80 F15A 1.15(3) . ?
C80 F13A 1.220(19) . ?
C88 F7A 1.10(3) . ?
C88 F9A 1.35(2) . ?
C88 F8A 1.26(2) . ?
C81 H81 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
F4 C71 1.522(8) . ?
C74 F1A 1.770(12) . ?
C74 F3A 1.34(2) . ?
C74 F2A 1.142(13) . ?
C26 C27 1.517(6) . ?
C26 C25 1.400(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(5) . ?
C83 F16A 1.148(8) . ?
C83 F17A 1.499(9) . ?
C83 F18A 1.259(19) . ?
C71 F5A 1.675(13) . ?
C71 F6A 1.353(13) . ?
C71 F4A 1.100(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.390(7) . ?
C24 C29 1.514(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C14A H14A 1.0000 . ?
C14B H14B 1.0000 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
F1A F3A 1.74(3) . ?
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 O1 C1 C11 168.93(17) . . . . ?
Ni1 O1 C1 C2 -11.2(3) . . . . ?
Ni1 N1 C3 C2 2.8(4) . . . . ?
Ni1 N1 C16 C17 -59.6(3) . . . . ?
Ni1 N1 C16 C21 117.8(2) . . . . ?
Ni1 C15 C14A C13 55.7(4) . . . . ?
Ni1 C15 C14B C13 -52.3(3) . . . . ?
Ni1 C13 C14A C15 -53.7(3) . . . . ?
Ni1 C13 C14B C15 52.4(3) . . . . ?
O1 C1 C2 C3 -5.0(4) . . . . ?
O1 C1 C2 C4 177.9(2) . . . . ?
N2 C12 C11 C1 -1.1(4) . . . . ?
N2 C12 C11 C10 177.6(2) . . . . ?
N2 C38 C39 C40 -178.0(2) . . . . ?
N2 C38 C39 C52 -0.1(4) . . . . ?
N1 C3 C2 C1 9.6(4) . . . . ?
N1 C3 C2 C4 -173.2(3) . . . . ?
N1 C16 C21 C20 -176.5(2) . . . . ?
N1 C16 C21 C22 5.2(4) . . . . ?
C12 N2 C38 C43 138.0(3) . . . . ?
C12 N2 C38 C39 -43.5(4) . . . . ?
C12 C11 C1 O1 -0.1(4) . . . . ?
C12 C11 C1 C2 180.0(2) . . . . ?
C12 C11 C10 C5 -178.1(2) . . . . ?
C11 C1 C2 C3 174.9(2) . . . . ?
C11 C1 C2 C4 -2.3(4) . . . . ?
C11 C10 C5 C4 -1.5(4) . . . . ?
C11 C10 C5 C6 179.4(3) . . . . ?
C43 C44 C45 C46 -177.5(2) . . . . ?
C43 C38 C39 C40 0.5(4) . . . . ?
C43 C38 C39 C52 178.4(2) . . . . ?
C43 C42 C41 C40 -0.8(4) . . . . ?
C50 C44 C45 C46 -1.1(4) . . . . ?
C50 C49 C48 C46 -0.7(4) . . . . ?
C44 C43 C38 N2 -4.0(4) . . . . ?
C44 C43 C38 C39 177.5(2) . . . . ?
C44 C43 C42 C41 -177.3(2) . . . . ?
C44 C50 C49 C51 179.3(3) . . . . ?
C44 C50 C49 C48 -0.4(4) . . . . ?
C44 C45 C46 C48 0.1(4) . . . . ?
C44 C45 C46 C47 179.3(3) . . . . ?
C30 C17 C16 N1 1.4(4) . . . . ?
C30 C17 C16 C21 -176.0(2) . . . . ?
C30 C17 C18 C19 175.2(3) . . . . ?
C30 C31 C32 C33 -174.9(3) . . . . ?
C30 C31 C32 C34 4.1(4) . . . . ?
C30 C37 C35 C34 1.0(5) . . . . ?
C30 C37 C35 C36 179.4(3) . . . . ?
C38 N2 C12 C11 175.8(2) . . . . ?
C38 C43 C44 C50 137.8(3) . . . . ?
C38 C43 C44 C45 -45.9(4) . . . . ?
C38 C43 C42 C41 2.4(4) . . . . ?
C38 C39 C40 C41 1.2(4) . . . . ?
C38 C39 C52 C59 -54.7(4) . . . . ?
C38 C39 C52 C53 129.1(3) . . . . ?
C39 C40 C41 C42 -1.0(4) . . . . ?
C39 C52 C53 C54 177.2(3) . . . . ?
C17 C30 C31 C32 172.6(3) . . . . ?
C17 C30 C37 C35 -175.4(3) . . . . ?
C17 C16 C21 C20 0.9(4) . . . . ?
C17 C16 C21 C22 -177.4(3) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C42 C43 C44 C50 -42.5(3) . . . . ?
C42 C43 C44 C45 133.8(3) . . . . ?
C42 C43 C38 N2 176.3(2) . . . . ?
C42 C43 C38 C39 -2.2(4) . . . . ?
C1 C11 C10 C5 0.6(4) . . . . ?
C1 C2 C4 C5 1.4(4) . . . . ?
C3 N1 C16 C17 120.5(3) . . . . ?
C3 N1 C16 C21 -62.0(3) . . . . ?
C3 C2 C4 C5 -176.0(3) . . . . ?
C61 C62 C64 C65 0.8(4) . . . . ?
C61 C62 C63 F21 35.5(4) . . . . ?
C61 C62 C63 F20 155.7(3) . . . . ?
C61 C62 C63 F19 -84.6(3) . . . . ?
C61 C60 B1 C85 -168.9(2) . . . . ?
C61 C60 B1 C76 -52.7(3) . . . . ?
C61 C60 B1 C77 70.3(3) . . . . ?
C49 C50 C44 C43 177.7(2) . . . . ?
C49 C50 C44 C45 1.3(4) . . . . ?
C31 C30 C17 C16 -39.8(4) . . . . ?
C31 C30 C17 C18 143.9(3) . . . . ?
C31 C30 C37 C35 2.0(4) . . . . ?
C31 C32 C34 C35 -1.0(5) . . . . ?
C10 C11 C1 O1 -178.8(2) . . . . ?
C10 C11 C1 C2 1.3(3) . . . . ?
C10 C5 C6 C7 -116.6(4) . . . . ?
C10 C5 C6 C9 -2.8(6) . . . . ?
C10 C5 C6 C8 125.7(5) . . . . ?
C10 C5 C6 C7A -44.8(10) . . . . ?
C10 C5 C6 C9A 69.5(5) . . . . ?
C10 C5 C6 C8A 177.1(6) . . . . ?
C62 C61 C60 C66 -0.9(4) . . . . ?
C62 C61 C60 B1 -176.0(3) . . . . ?
C62 C64 C65 C66 -1.0(4) . . . . ?
C62 C64 C65 C67 175.9(3) . . . . ?
C40 C39 C52 C59 123.2(3) . . . . ?
C40 C39 C52 C53 -53.0(3) . . . . ?
C16 N1 C3 C2 -177.3(3) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C16 C21 C20 C19 -1.2(4) . . . . ?
C16 C21 C22 C28 -54.3(4) . . . . ?
C16 C21 C22 C23 125.1(4) . . . . ?
C45 C46 C48 C49 0.9(4) . . . . ?
C57 C59 C52 C39 -176.9(2) . . . . ?
C57 C59 C52 C53 -0.7(4) . . . . ?
C57 C56 C54 C53 -0.3(5) . . . . ?
C57 C56 C54 C55 179.0(3) . . . . ?
C59 C57 C56 C54 0.4(4) . . . . ?
C59 C52 C53 C54 0.9(4) . . . . ?
C86 C87 C89 C90 -0.1(4) . . . . ?
C86 C87 C88 F9 -155.7(7) . . . . ?
C86 C87 C88 F7 -40.3(7) . . . . ?
C86 C87 C88 F8 84.8(10) . . . . ?
C86 C87 C88 F7A -38.4(16) . . . . ?
C86 C87 C88 F9A -170(2) . . . . ?
C86 C87 C88 F8A 72(2) . . . . ?
C86 C85 B1 C60 -131.1(3) . . . . ?
C86 C85 B1 C76 109.5(3) . . . . ?
C86 C85 B1 C77 -15.1(4) . . . . ?
C37 C30 C17 C16 137.4(3) . . . . ?
C37 C30 C17 C18 -38.9(4) . . . . ?
C37 C30 C31 C32 -4.6(4) . . . . ?
C37 C35 C34 C32 -1.6(5) . . . . ?
C52 C39 C40 C41 -176.8(2) . . . . ?
C52 C53 C54 C56 -0.4(5) . . . . ?
C52 C53 C54 C55 -179.7(3) . . . . ?
C2 C4 C5 C10 0.6(4) . . . . ?
C2 C4 C5 C6 179.6(3) . . . . ?
C66 C60 B1 C85 16.4(4) . . . . ?
C66 C60 B1 C76 132.7(3) . . . . ?
C66 C60 B1 C77 -104.4(3) . . . . ?
C66 C65 C67 F22 -33.4(18) . . . . ?
C66 C65 C67 F23 86.3(18) . . . . ?
C66 C65 C67 F24 -156(2) . . . . ?
C66 C65 C67 F24A 102.4(15) . . . . ?
C66 C65 C67 F23A -20.0(11) . . . . ?
C66 C65 C67 F22A -138.3(10) . . . . ?
C91 C85 B1 C60 53.4(3) . . . . ?
C91 C85 B1 C76 -66.0(3) . . . . ?
C91 C85 B1 C77 169.4(2) . . . . ?
C91 C90 C92 F11 165.6(3) . . . . ?
C91 C90 C92 F12 -74.9(4) . . . . ?
C91 C90 C92 F10 45.7(4) . . . . ?
C87 C86 C85 C91 -0.1(4) . . . . ?
C87 C86 C85 B1 -175.7(3) . . . . ?
C87 C89 C90 C91 -0.6(4) . . . . ?
C87 C89 C90 C92 -179.6(3) . . . . ?
C21 C20 C19 C18 0.3(4) . . . . ?
C21 C22 C28 C26 177.6(4) . . . . ?
C21 C22 C23 C24 -178.5(5) . . . . ?
C89 C87 C88 F9 26.4(8) . . . . ?
C89 C87 C88 F7 141.8(7) . . . . ?
C89 C87 C88 F8 -93.1(10) . . . . ?
C89 C87 C88 F7A 143.7(15) . . . . ?
C89 C87 C88 F9A 12(2) . . . . ?
C89 C87 C88 F8A -106(2) . . . . ?
C89 C90 C92 F11 -15.5(4) . . . . ?
C89 C90 C92 F12 104.0(3) . . . . ?
C89 C90 C92 F10 -135.3(3) . . . . ?
C60 C61 C62 C64 0.2(4) . . . . ?
C60 C61 C62 C63 176.2(3) . . . . ?
C60 C66 C65 C64 0.3(4) . . . . ?
C60 C66 C65 C67 -176.5(3) . . . . ?
C85 C86 C87 C89 0.4(4) . . . . ?
C85 C86 C87 C88 -177.5(3) . . . . ?
C85 C91 C90 C89 1.0(4) . . . . ?
C85 C91 C90 C92 180.0(3) . . . . ?
C64 C62 C63 F21 -148.5(3) . . . . ?
C64 C62 C63 F20 -28.2(4) . . . . ?
C64 C62 C63 F19 91.5(3) . . . . ?
C64 C65 C67 F22 149.7(18) . . . . ?
C64 C65 C67 F23 -90.6(18) . . . . ?
C64 C65 C67 F24 27(2) . . . . ?
C64 C65 C67 F24A -74.5(15) . . . . ?
C64 C65 C67 F23A 163.1(11) . . . . ?
C64 C65 C67 F22A 44.8(11) . . . . ?
C18 C17 C16 N1 177.7(2) . . . . ?
C18 C17 C16 C21 0.3(4) . . . . ?
C4 C5 C6 C7 64.4(4) . . . . ?
C4 C5 C6 C9 178.2(4) . . . . ?
C4 C5 C6 C8 -53.3(5) . . . . ?
C4 C5 C6 C7A 136.2(9) . . . . ?
C4 C5 C6 C9A -109.5(5) . . . . ?
C4 C5 C6 C8A -1.9(7) . . . . ?
C76 C75 C73 C72 -1.6(4) . . . . ?
C76 C75 C73 C74 -179.2(3) . . . . ?
C76 C69 C70 C72 -2.9(5) . . . . ?
C76 C69 C70 C71 176.8(3) . . . . ?
C90 C91 C85 C86 -0.6(4) . . . . ?
C90 C91 C85 B1 175.2(3) . . . . ?
C65 C66 C60 C61 0.6(4) . . . . ?
C65 C66 C60 B1 175.4(3) . . . . ?
C56 C57 C59 C52 0.1(4) . . . . ?
C72 C73 C74 F3 9.4(7) . . . . ?
C72 C73 C74 F2 -99.3(4) . . . . ?
C72 C73 C74 F1 146.1(5) . . . . ?
C72 C73 C74 F1A 91.1(5) . . . . ?
C72 C73 C74 F3A 24.3(14) . . . . ?
C72 C73 C74 F2A 175.1(15) . . . . ?
C72 C70 C71 F6 -145.8(6) . . . . ?
C72 C70 C71 F5 73.8(9) . . . . ?
C72 C70 C71 F4 -40.0(7) . . . . ?
C72 C70 C71 F5A 123.8(7) . . . . ?
C72 C70 C71 F6A -143.0(8) . . . . ?
C72 C70 C71 F4A 11.7(18) . . . . ?
C20 C21 C22 C28 127.4(3) . . . . ?
C20 C21 C22 C23 -53.3(5) . . . . ?
C78 C77 C84 C82 -1.0(4) . . . . ?
C78 C77 B1 C60 -107.2(3) . . . . ?
C78 C77 B1 C85 131.0(3) . . . . ?
C78 C77 B1 C76 12.5(4) . . . . ?
C78 C79 C80 F15 69.0(9) . . . . ?
C78 C79 C80 F13 -38.5(10) . . . . ?
C78 C79 C80 F14 -158.3(13) . . . . ?
C78 C79 C80 F14A 177.1(12) . . . . ?
C78 C79 C80 F15A 70.7(13) . . . . ?
C78 C79 C80 F13A -68(2) . . . . ?
C78 C79 C81 C82 -0.4(5) . . . . ?
C63 C62 C64 C65 -175.2(3) . . . . ?
C51 C49 C48 C46 179.6(3) . . . . ?
C33 C32 C34 C35 178.0(3) . . . . ?
C77 C78 C79 C80 -179.5(3) . . . . ?
C77 C78 C79 C81 -1.0(5) . . . . ?
C77 C84 C82 C81 -0.3(5) . . . . ?
C77 C84 C82 C83 -179.8(3) . . . . ?
C75 C76 C69 C70 2.8(4) . . . . ?
C75 C76 B1 C60 -27.8(3) . . . . ?
C75 C76 B1 C85 93.7(3) . . . . ?
C75 C76 B1 C77 -143.7(3) . . . . ?
C75 C73 C74 F3 -173.1(5) . . . . ?
C75 C73 C74 F2 78.3(4) . . . . ?
C75 C73 C74 F1 -36.4(6) . . . . ?
C75 C73 C74 F1A -91.3(5) . . . . ?
C75 C73 C74 F3A -158.1(13) . . . . ?
C75 C73 C74 F2A -7.3(16) . . . . ?
C22 C21 C20 C19 177.1(3) . . . . ?
C22 C28 C26 C27 -176.7(5) . . . . ?
C22 C28 C26 C25 2.2(7) . . . . ?
C22 C23 C24 C25 -0.4(9) . . . . ?
C22 C23 C24 C29 178.6(7) . . . . ?
C69 C76 C75 C73 -0.5(4) . . . . ?
C69 C76 B1 C60 160.2(3) . . . . ?
C69 C76 B1 C85 -78.3(3) . . . . ?
C69 C76 B1 C77 44.3(4) . . . . ?
C69 C70 C71 F6 34.4(8) . . . . ?
C69 C70 C71 F5 -106.0(9) . . . . ?
C69 C70 C71 F4 140.2(6) . . . . ?
C69 C70 C71 F5A -55.9(7) . . . . ?
C69 C70 C71 F6A 37.2(9) . . . . ?
C69 C70 C71 F4A -168.1(17) . . . . ?
C58 C57 C59 C52 178.0(3) . . . . ?
C58 C57 C56 C54 -177.5(3) . . . . ?
C84 C77 B1 C60 65.8(3) . . . . ?
C84 C77 B1 C85 -55.9(3) . . . . ?
C84 C77 B1 C76 -174.5(2) . . . . ?
C84 C82 C81 C79 1.1(5) . . . . ?
C84 C82 C83 F18 -118.6(6) . . . . ?
C84 C82 C83 F16 126.8(5) . . . . ?
C84 C82 C83 F17 11.1(8) . . . . ?
C84 C82 C83 F16A 87.0(12) . . . . ?
C84 C82 C83 F17A -28.9(9) . . . . ?
C84 C82 C83 F18A -142.1(14) . . . . ?
C79 C78 C77 C84 1.7(4) . . . . ?
C79 C78 C77 B1 174.8(3) . . . . ?
C73 C72 C70 C69 0.7(5) . . . . ?
C73 C72 C70 C71 -179.1(3) . . . . ?
C73 C74 F1A F3A -118.7(10) . . . . ?
C73 C74 F3A F1A 84.3(10) . . . . ?
C70 C72 C73 C75 1.5(4) . . . . ?
C70 C72 C73 C74 179.1(3) . . . . ?
C47 C46 C48 C49 -178.4(3) . . . . ?
C28 C22 C23 C24 0.9(7) . . . . ?
C28 C26 C25 C24 -1.7(9) . . . . ?
C80 C79 C81 C82 178.1(3) . . . . ?
C88 C87 C89 C90 177.8(3) . . . . ?
C81 C79 C80 F15 -109.5(8) . . . . ?
C81 C79 C80 F13 143.0(10) . . . . ?
C81 C79 C80 F14 23.1(13) . . . . ?
C81 C79 C80 F14A -1.4(13) . . . . ?
C81 C79 C80 F15A -107.8(13) . . . . ?
C81 C79 C80 F13A 114(2) . . . . ?
C81 C82 C83 F18 61.9(7) . . . . ?
C81 C82 C83 F16 -52.7(5) . . . . ?
C81 C82 C83 F17 -168.4(7) . . . . ?
C81 C82 C83 F16A -92.4(12) . . . . ?
C81 C82 C83 F17A 151.7(9) . . . . ?
C81 C82 C83 F18A 38.4(15) . . . . ?
C36 C35 C34 C32 -179.9(3) . . . . ?
B1 C76 C75 C73 -173.1(3) . . . . ?
B1 C76 C69 C70 175.2(3) . . . . ?
B1 C77 C84 C82 -174.8(3) . . . . ?
C26 C25 C24 C23 0.8(10) . . . . ?
C26 C25 C24 C29 -178.2(7) . . . . ?
C23 C22 C28 C26 -1.8(6) . . . . ?
C83 C82 C81 C79 -179.5(3) . . . . ?
C27 C26 C25 C24 177.1(6) . . . . ?
F2A C74 F1A F3A 117.7(13) . . . . ?
F2A C74 F3A F1A -70.0(14) . . . . ?
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 -0.146 0.000 0.000 659.4 158.3 ?
2 0.168 0.314 0.518 8.9 1.1 ?
3 0.832 0.686 0.482 8.9 1.1 ?
