# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cp124
_database_code_depnum_ccdc_archive 'CCDC 2455269'
loop_
_audit_author_name
_audit_author_address
'Joshua Buss'
;University of Michigan
United States of America
;
_audit_update_record             
;
2025-05-29 deposited with the CCDC.	2025-07-07 downloaded from the CCDC.
;
_audit_creation_date             2025-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H42 F3 Li N7 Ni O4 S, C F3 O3 S'
_chemical_formula_sum            'C40 H42 F6 Li N7 Ni O7 S2'
_chemical_formula_weight         976.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H39F3N6NiO4S
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   19.08910(10)
_cell_length_b                   19.17890(10)
_cell_length_c                   23.98280(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8780.29(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    70105
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      69.3940
_cell_measurement_theta_min      3.2550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            125929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.530
_diffrn_reflns_theta_min         2.950
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    1.00    --  -20.00   0.00-180.00  180
  2  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  3  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  4  ω    -25.00  43.00   1.00    1.00    --  -20.00  36.00 120.00   68
  5  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00-180.00   45
  6  ω   -173.00-128.00   1.00    5.00    --  -92.00 -36.00 120.00   45
  7  ω   -133.00 -88.00   1.00    5.00    --  -92.00 -36.00 -60.00   45
  8  ω   -104.00 -59.00   1.00    5.00    --  -92.00  36.00  60.00   45
  9  ω   -122.00 -77.00   1.00    5.00    --  -92.00 -72.00  60.00   45
 10  ω   -174.00 -78.00   1.00    5.00    --  -92.00 -72.00-120.00   96
 11  ω    -93.00 -35.00   1.00    5.00    --  -92.00  36.00-120.00   58
 12  ω   -176.00 -77.00   1.00    5.00    --  -92.00 -72.00 -60.00   99
 13  ω   -147.00 -75.00   1.00    5.00    --  -92.00 -72.00-180.00   72
 14  ω   -176.00 -77.00   1.00    5.00    --  -92.00 -72.00 120.00   99
 15  ω   -177.00-116.00   1.00    5.00    --  -92.00 -36.00  60.00   61
 16  ω    -87.00  -9.00   1.00    5.00    --  -92.00  36.00 -60.00   78
 17  ω   -102.00 -14.00   1.00    5.00    --  -92.00  36.00   0.00   88
 18  ω   -102.00 -21.00   1.00    5.00    --  -92.00  72.00 120.00   81
 19  ω   -175.00-104.00   1.00    5.00    --  -92.00 -36.00   0.00   71
 20  ω   -104.00 -52.00   1.00    5.00    --  -92.00  72.00  60.00   52
 21  ω   -109.00 -14.00   1.00    5.00    --  -92.00  72.00-120.00   95
 22  ω   -105.00 -24.00   1.00    5.00    --  -92.00  36.00-120.00   81
 23  ω   -105.00  -2.00   1.00    5.00    --  -92.00  36.00-180.00  103
 24  ω   -106.00  -2.00   1.00    5.00    --  -92.00  72.00 -60.00  104
 25  ω   -106.00  -2.00   1.00    5.00    --  -92.00  72.00 -60.00  104
 26  ω   -107.00 -29.00   1.00    5.00    --  -92.00  72.00   0.00   78
 27  ω   -117.00 -72.00   1.00    5.00    --  -92.00  72.00 180.00   45
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0042331000
_diffrn_orient_matrix_UB_12      0.0388868000
_diffrn_orient_matrix_UB_13      -0.0561007000
_diffrn_orient_matrix_UB_21      0.0806042000
_diffrn_orient_matrix_UB_22      -0.0007808000
_diffrn_orient_matrix_UB_23      0.0035166000
_diffrn_orient_matrix_UB_31      0.0014437000
_diffrn_orient_matrix_UB_32      -0.0702764000
_diffrn_orient_matrix_UB_33      -0.0310575000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                15890
_reflns_number_total             16349
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.373(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         16349
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.052
_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)+(0.0424P)²+1.7916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.627(11)
 0.373(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O15-C81 \\sim O12-C80
 with sigma of 0.02
 F15-F13 \\sim F11-F12
 with sigma of 0.02
 O17-C81 \\sim O14-C80
 with sigma of 0.02
 F14-C81 \\sim F10-C80
 with sigma of 0.02
 F15-C81 \\sim F11-C80
 with sigma of 0.02
 O17-O15 \\sim O14-O12
 with sigma of 0.02
 F15-O15 \\sim F11-O12
 with sigma of 0.02
 O17-O16 \\sim O14-O13
 with sigma of 0.02
 S5-F14 \\sim S4-F10
 with sigma of 0.02
 S5-F15 \\sim S4-F11
 with sigma of 0.02
 F13-C81 \\sim F12-C80
 with sigma of 0.02
 S5-O17 \\sim S4-O14
 with sigma of 0.02
 S5-F13 \\sim S4-F12
 with sigma of 0.02
 S5-O15 \\sim S4-O12
 with sigma of 0.02
 O15-O16 \\sim O12-O13
 with sigma of 0.02
 S5-O16 \\sim S4-O13
 with sigma of 0.02
 S5-C81 \\sim S4-C80
 with sigma of 0.02
 O16-C81 \\sim O13-C80
 with sigma of 0.02
 F14-F15 \\sim F10-F11
 with sigma of 0.02
 F14-F13 \\sim F10-F12
 with sigma of 0.02
 F15-O17 \\sim F11-O14
 with sigma of 0.02
4. Rigid bond restraints
 S5, O17, O15, O16, C81, F13, F14, F15, S4, C80, F12, F10, F11, O14, O12, O13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Rigid body (RIGU) restrains
 O14, S5, O17, O15, O16, C81, F13, F14, F15, C80, S4, F12, F10, F11, O12, O13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C80)=Sof(S4)=Sof(O14)=Sof(O12)=Sof(O13)=Sof(F12)=Sof(F10)=Sof(F11)=1-
 FVAR(1)
 Sof(S5)=Sof(F14)=Sof(F15)=Sof(O17)=Sof(F13)=Sof(O15)=Sof(O16)=Sof(C81)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C65(H65A,H65B), C31(H31A,H31B), C51(H51A,H51B), C52(H52A,
 H52B), C71(H71A,H71B), C25(H25A,H25B), C64(H64A,H64B), C11(H11A,H11B),
 C58(H58A,H58B), C12(H12A,H12B), C18(H18A,H18B)
7.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C43(H43), C57(H57), C36(H36), C30(H30), C17(H17), C73(H73), C56(H56),
 C70(H70), C33(H33), C29(H29), C23(H23), C20(H20), C3(H3), C54(H54), C63(H63),
 C55(H55), C61(H61), C69(H69), C14(H14), C22(H22), C15(H15), C16(H16), C74(H74),
  C34(H34), C60(H60), C67(H67), C35(H35), C76(H76), C45(H45), C21(H21),
 C68(H68), C62(H62), C28(H28), C27(H27), C75(H75)
7.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C79(H79A,H79B,H79C), C50(H50A,H50B,H50C), C8(H8A,H8B,
 H8C), C9(H9A,H9B,H9C), C39(H39A,H39B,H39C), C48(H48A,H48B,H48C), C10(H10A,H10B,
 H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46995(2) 0.65525(2) 0.31804(2) 0.02149(10) Uani 1 1 d . . . . .
Ni2 Ni 0.96764(2) 0.66997(2) 0.18468(2) 0.02197(10) Uani 1 1 d . . . . .
S3 S 0.88234(3) 0.52031(3) 0.18047(3) 0.02324(13) Uani 1 1 d . . . . .
S1 S 0.37998(3) 0.50592(3) 0.33003(3) 0.02425(14) Uani 1 1 d . . . . .
S5 S 1.25013(6) 0.64696(6) 0.08753(5) 0.0273(3) Uani 0.884(3) 1 d D U P A 1
S2 S 0.75848(4) 0.64031(4) 0.43831(3) 0.03428(17) Uani 1 1 d . . . . .
F2 F 0.27808(9) 0.52965(11) 0.40097(8) 0.0418(5) Uani 1 1 d . . . . .
F7 F 0.77492(9) 0.51315(10) 0.11249(8) 0.0377(4) Uani 1 1 d . . . . .
F3 F 0.38129(10) 0.53520(10) 0.43712(7) 0.0381(4) Uani 1 1 d . . . . .
O9 O 0.88165(10) 0.59592(9) 0.17796(9) 0.0256(4) Uani 1 1 d . . . . .
F9 F 0.87452(10) 0.52570(12) 0.07159(8) 0.0458(5) Uani 1 1 d . . . . .
O8 O 1.01911(9) 0.60637(10) 0.23637(8) 0.0240(4) Uani 1 1 d . . . . .
O1 O 0.52582(9) 0.58761(10) 0.27318(8) 0.0234(4) Uani 1 1 d . . . . .
F1 F 0.33614(10) 0.43537(10) 0.41678(8) 0.0442(5) Uani 1 1 d . . . . .
F8 F 0.84660(11) 0.42645(10) 0.10711(10) 0.0498(5) Uani 1 1 d . . . . .
O3 O 0.44740(10) 0.47288(10) 0.33640(9) 0.0291(4) Uani 1 1 d . . . . .
F4 F 0.78574(11) 0.50607(10) 0.44075(9) 0.0481(5) Uani 1 1 d . . . . .
O11 O 0.83686(10) 0.49111(11) 0.22170(9) 0.0326(5) Uani 1 1 d . . . . .
F6 F 0.84475(11) 0.56293(12) 0.38053(9) 0.0502(5) Uani 1 1 d . . . . .
O10 O 0.95100(9) 0.48908(10) 0.17642(9) 0.0272(4) Uani 1 1 d . . . . .
F14 F 1.32487(18) 0.53727(17) 0.11622(13) 0.0475(7) Uani 0.884(3) 1 d D U P A 1
O2 O 0.38311(9) 0.58021(10) 0.32005(9) 0.0261(4) Uani 1 1 d . . . . .
F15 F 1.37836(10) 0.60877(12) 0.06210(10) 0.0433(6) Uani 0.884(3) 1 d D U P A 1
O4 O 0.33049(10) 0.46914(12) 0.29637(9) 0.0336(5) Uani 1 1 d . . . . .
F5 F 0.87065(11) 0.57082(12) 0.46782(10) 0.0555(6) Uani 1 1 d . . . . .
N12 N 1.02771(12) 0.46239(12) 0.29851(10) 0.0261(5) Uani 1 1 d . . . . .
N3 N 0.39764(12) 0.71889(13) 0.35644(10) 0.0253(5) Uani 1 1 d . . . . .
N8 N 0.91507(11) 0.72082(12) 0.24935(10) 0.0232(5) Uani 1 1 d . . . . .
N9 N 0.90197(12) 0.73446(12) 0.13901(10) 0.0248(5) Uani 1 1 d . . . . .
N7 N 0.51450(12) 0.61546(13) 0.38948(10) 0.0267(5) Uani 1 1 d . . . . .
O5 O 0.73204(12) 0.63278(14) 0.49427(10) 0.0453(6) Uani 1 1 d . . . . .
N10 N 1.04322(12) 0.74359(12) 0.19970(10) 0.0246(5) Uani 1 1 d . . . . .
N2 N 0.54544(11) 0.72973(12) 0.30461(10) 0.0240(5) Uani 1 1 d . . . . .
N11 N 1.14912(12) 0.52062(12) 0.24980(10) 0.0245(5) Uani 1 1 d . . . . .
N13 N 1.09952(12) 0.44871(13) 0.15831(10) 0.0267(5) Uani 1 1 d . . . . .
N4 N 0.65352(11) 0.49900(12) 0.27101(10) 0.0233(5) Uani 1 1 d . . . . .
N6 N 0.53413(12) 0.44664(12) 0.21509(10) 0.0256(5) Uani 1 1 d . . . . .
O17 O 1.24841(15) 0.68697(16) 0.03681(13) 0.0342(7) Uani 0.884(3) 1 d D U P A 1
F13 F 1.29865(16) 0.54249(15) 0.02854(14) 0.0602(7) Uani 0.884(3) 1 d D U P A 1
O7 O 0.80423(16) 0.69851(13) 0.42950(11) 0.0523(7) Uani 1 1 d . . . . .
O15 O 1.27779(14) 0.68211(18) 0.13538(11) 0.0426(6) Uani 0.884(3) 1 d D U P A 1
O6 O 0.70716(14) 0.62697(14) 0.39561(11) 0.0503(7) Uani 1 1 d . . . . .
N5 N 0.59106(12) 0.42607(13) 0.35638(10) 0.0273(5) Uani 1 1 d . . . . .
N1 N 0.42327(11) 0.70113(12) 0.24852(10) 0.0232(5) Uani 1 1 d . . . . .
N14 N 1.01439(12) 0.62646(13) 0.11572(10) 0.0273(5) Uani 1 1 d . . . . .
O16 O 1.18809(12) 0.60674(16) 0.09797(13) 0.0443(7) Uani 0.884(3) 1 d D U P A 1
C5 C 0.64489(14) 0.62222(14) 0.15733(12) 0.0255(6) Uani 1 1 d . . . . .
H5 H 0.692886 0.615691 0.148265 0.031 Uiso 1 1 calc R U . . .
C43 C 1.00473(14) 0.68287(15) 0.37538(12) 0.0260(6) Uani 1 1 d . . . . .
H43 H 0.970243 0.704881 0.397871 0.031 Uiso 1 1 calc R U . . .
C41 C 1.03610(14) 0.62909(14) 0.28715(11) 0.0233(5) Uani 1 1 d . . . . .
C19 C 0.34423(14) 0.73764(14) 0.32300(12) 0.0258(6) Uani 1 1 d . . . . .
C6 C 0.62127(14) 0.59993(14) 0.20924(12) 0.0230(5) Uani 1 1 d . . . . .
C24 C 0.67106(14) 0.57046(14) 0.25179(12) 0.0246(6) Uani 1 1 d . . . . .
H24A H 0.718773 0.569917 0.235623 0.030 Uiso 1 1 calc R U . . .
H24B H 0.671900 0.601885 0.284530 0.030 Uiso 1 1 calc R U . . .
C57 C 0.90791(15) 0.75206(15) 0.08529(12) 0.0276(6) Uani 1 1 d . . . . .
H57 H 0.947463 0.735981 0.064979 0.033 Uiso 1 1 calc R U . . .
C44 C 1.07191(14) 0.67205(15) 0.39755(12) 0.0263(6) Uani 1 1 d . . . . .
C1 C 0.54989(14) 0.60880(14) 0.22369(11) 0.0221(5) Uani 1 1 d . . . . .
C53 C 0.84665(14) 0.75810(14) 0.16833(12) 0.0254(6) Uani 1 1 d . . . . .
C77 C 0.84225(14) 0.49532(16) 0.11454(13) 0.0301(6) Uani 1 1 d . . . . .
C59 C 1.02767(14) 0.78660(14) 0.24222(11) 0.0248(5) Uani 1 1 d . . . . .
C36 C 0.47627(14) 0.44747(15) 0.18326(13) 0.0283(6) Uani 1 1 d . . . . .
H36 H 0.432036 0.448902 0.201385 0.034 Uiso 1 1 calc R U . . .
C30 C 0.55881(16) 0.38036(16) 0.39022(12) 0.0298(6) Uani 1 1 d . . . . .
H30 H 0.509075 0.380963 0.391507 0.036 Uiso 1 1 calc R U . . .
C66 C 1.08736(14) 0.46364(14) 0.32834(12) 0.0254(6) Uani 1 1 d . . . . .
C26 C 0.66183(14) 0.42467(15) 0.35492(12) 0.0260(6) Uani 1 1 d . . . . .
C65 C 1.15406(14) 0.46914(15) 0.29501(12) 0.0260(6) Uani 1 1 d . . . . .
H65A H 1.192910 0.482354 0.320226 0.031 Uiso 1 1 calc R U . . .
H65B H 1.165240 0.422950 0.278879 0.031 Uiso 1 1 calc R U . . .
C4 C 0.60146(14) 0.65362(15) 0.11809(12) 0.0257(6) Uani 1 1 d . . . . .
C17 C 0.60962(14) 0.73059(15) 0.32767(12) 0.0263(6) Uani 1 1 d . . . . .
H17 H 0.618906 0.700816 0.358458 0.032 Uiso 1 1 calc R U . . .
C31 C 0.65990(14) 0.44675(15) 0.22645(12) 0.0253(6) Uani 1 1 d . . . . .
H31A H 0.665808 0.400012 0.243333 0.030 Uiso 1 1 calc R U . . .
H31B H 0.702199 0.456892 0.203985 0.030 Uiso 1 1 calc R U . . .
C73 C 1.21386(16) 0.40479(16) 0.13632(15) 0.0348(7) Uani 1 1 d . . . . .
H73 H 1.262972 0.405847 0.142659 0.042 Uiso 1 1 calc R U . . .
C56 C 0.85886(15) 0.79271(16) 0.05809(13) 0.0302(6) Uani 1 1 d . . . . .
H56 H 0.864152 0.803849 0.019727 0.036 Uiso 1 1 calc R U . . .
C70 C 0.96720(15) 0.45491(15) 0.32635(13) 0.0282(6) Uani 1 1 d . . . . .
H70 H 0.924685 0.455125 0.305769 0.034 Uiso 1 1 calc R U . . .
C51 C 0.91371(13) 0.67563(15) 0.30013(11) 0.0242(6) Uani 1 1 d . . . . .
H51A H 0.891042 0.630622 0.291011 0.029 Uiso 1 1 calc R U . . .
H51B H 0.885686 0.698607 0.329608 0.029 Uiso 1 1 calc R U . . .
C33 C 0.60200(15) 0.44486(16) 0.13134(13) 0.0312(6) Uani 1 1 d . . . . .
H33 H 0.646756 0.443871 0.114045 0.037 Uiso 1 1 calc R U . . .
C32 C 0.59656(14) 0.44617(14) 0.18880(13) 0.0252(6) Uani 1 1 d . . . . .
C29 C 0.59339(16) 0.33280(17) 0.42309(13) 0.0339(7) Uani 1 1 d . . . . .
H29 H 0.568147 0.301759 0.446518 0.041 Uiso 1 1 calc R U . . .
C52 C 0.84342(14) 0.73453(15) 0.22834(12) 0.0254(6) Uani 1 1 d . . . . .
H52A H 0.820904 0.771072 0.251340 0.031 Uiso 1 1 calc R U . . .
H52B H 0.814881 0.691573 0.231169 0.031 Uiso 1 1 calc R U . . .
C42 C 0.98696(13) 0.66240(14) 0.32147(12) 0.0239(5) Uani 1 1 d . . . . .
C23 C 0.39619(15) 0.73833(16) 0.41019(13) 0.0288(6) Uani 1 1 d . . . . .
H23 H 0.434136 0.725233 0.433587 0.035 Uiso 1 1 calc R U . . .
C38 C 0.54420(14) 0.58848(15) 0.42451(12) 0.0273(6) Uani 1 1 d . . . . .
C71 C 1.19798(14) 0.50370(15) 0.20484(12) 0.0266(6) Uani 1 1 d . . . . .
H71A H 1.242409 0.486684 0.221225 0.032 Uiso 1 1 calc R U . . .
H71B H 1.208474 0.546581 0.183438 0.032 Uiso 1 1 calc R U . . .
C20 C 0.28787(15) 0.77518(16) 0.34322(13) 0.0302(6) Uani 1 1 d . . . . .
H20 H 0.250362 0.787462 0.319113 0.036 Uiso 1 1 calc R U . . .
C3 C 0.53125(14) 0.66281(14) 0.13346(11) 0.0254(5) Uani 1 1 d . . . . .
H3 H 0.500105 0.684324 0.107792 0.030 Uiso 1 1 calc R U . . .
C54 C 0.79584(15) 0.79988(15) 0.14393(13) 0.0291(6) Uani 1 1 d . . . . .
H54 H 0.757446 0.816649 0.165264 0.035 Uiso 1 1 calc R U . . .
C13 C 0.53280(14) 0.77049(14) 0.26007(11) 0.0239(5) Uani 1 1 d . . . . .
C63 C 1.10914(14) 0.74180(15) 0.18044(13) 0.0273(6) Uani 1 1 d . . . . .
H63 H 1.120481 0.710003 0.151438 0.033 Uiso 1 1 calc R U . . .
C72 C 1.16964(15) 0.44937(15) 0.16590(12) 0.0273(6) Uani 1 1 d . . . . .
C78 C 1.03878(15) 0.60016(16) 0.07821(13) 0.0300(6) Uani 1 1 d . . . . .
C25 C 0.69656(14) 0.47957(15) 0.31908(12) 0.0268(6) Uani 1 1 d . . . . .
H25A H 0.705655 0.521558 0.341971 0.032 Uiso 1 1 calc R U . . .
H25B H 0.742222 0.461660 0.305744 0.032 Uiso 1 1 calc R U . . .
C55 C 0.80196(15) 0.81675(16) 0.08801(13) 0.0309(6) Uani 1 1 d . . . . .
H55 H 0.767311 0.844637 0.070376 0.037 Uiso 1 1 calc R U . . .
C64 C 1.16124(14) 0.59235(14) 0.26997(12) 0.0253(6) Uani 1 1 d . . . . .
H64A H 1.165529 0.623616 0.237301 0.030 Uiso 1 1 calc R U . . .
H64B H 1.206461 0.593520 0.290162 0.030 Uiso 1 1 calc R U . . .
C11 C 0.42984(14) 0.65373(15) 0.19943(11) 0.0254(6) Uani 1 1 d . . . . .
H11A H 0.405483 0.674612 0.167036 0.030 Uiso 1 1 calc R U . . .
H11B H 0.407091 0.608582 0.207947 0.030 Uiso 1 1 calc R U . . .
C61 C 1.14491(15) 0.82963(15) 0.24420(14) 0.0324(7) Uani 1 1 d . . . . .
H61 H 1.179691 0.859852 0.258994 0.039 Uiso 1 1 calc R U . . .
C58 C 0.95159(14) 0.78821(15) 0.25976(12) 0.0258(6) Uani 1 1 d . . . . .
H58A H 0.948830 0.799404 0.299993 0.031 Uiso 1 1 calc R U . . .
H58B H 0.927224 0.825715 0.239062 0.031 Uiso 1 1 calc R U . . .
C69 C 0.96379(16) 0.44690(17) 0.38372(14) 0.0342(7) Uani 1 1 d . . . . .
H69 H 0.920044 0.440336 0.401858 0.041 Uiso 1 1 calc R U . . .
C14 C 0.58353(15) 0.81421(16) 0.23810(13) 0.0299(6) Uani 1 1 d . . . . .
H14 H 0.573584 0.842499 0.206565 0.036 Uiso 1 1 calc R U . . .
C22 C 0.34202(16) 0.77648(16) 0.43294(13) 0.0317(6) Uani 1 1 d . . . . .
H22 H 0.342759 0.789909 0.471058 0.038 Uiso 1 1 calc R U . . .
C7 C 0.62602(15) 0.67952(16) 0.06104(13) 0.0303(6) Uani 1 1 d . . . . .
C15 C 0.64930(15) 0.81597(16) 0.26303(14) 0.0317(6) Uani 1 1 d . . . . .
H15 H 0.684687 0.846182 0.249168 0.038 Uiso 1 1 calc R U . . .
C16 C 0.66252(15) 0.77321(16) 0.30820(13) 0.0313(6) Uani 1 1 d . . . . .
H16 H 0.707252 0.773157 0.325566 0.038 Uiso 1 1 calc R U . . .
C74 C 1.18591(17) 0.35916(18) 0.09782(16) 0.0403(8) Uani 1 1 d . . . . .
H74 H 1.215375 0.328473 0.077412 0.048 Uiso 1 1 calc R U . . .
C34 C 0.54193(16) 0.44500(18) 0.09923(14) 0.0367(7) Uani 1 1 d . . . . .
H34 H 0.544703 0.444186 0.059686 0.044 Uiso 1 1 calc R U . . .
C60 C 1.07721(15) 0.83038(15) 0.26554(13) 0.0295(6) Uani 1 1 d . . . . .
H60 H 1.065212 0.860396 0.295567 0.035 Uiso 1 1 calc R U . . .
C67 C 1.08788(16) 0.45758(17) 0.38597(13) 0.0315(6) Uani 1 1 d . . . . .
H67 H 1.130841 0.459550 0.405902 0.038 Uiso 1 1 calc R U . . .
C37 C 0.34188(15) 0.50148(16) 0.39986(13) 0.0312(6) Uani 1 1 d . . . . .
C12 C 0.45850(15) 0.76929(15) 0.23847(12) 0.0267(6) Uani 1 1 d . . . . .
H12A H 0.431337 0.806714 0.256933 0.032 Uiso 1 1 calc R U . . .
H12B H 0.458869 0.779015 0.197928 0.032 Uiso 1 1 calc R U . . .
C47 C 1.08768(15) 0.69270(16) 0.45785(12) 0.0298(6) Uani 1 1 d . . . . .
C2 C 0.50560(13) 0.64152(14) 0.18494(12) 0.0240(5) Uani 1 1 d . . . . .
C35 C 0.47737(16) 0.44636(17) 0.12596(14) 0.0349(7) Uani 1 1 d . . . . .
H35 H 0.435029 0.446515 0.105141 0.042 Uiso 1 1 calc R U . . .
C18 C 0.34887(14) 0.71256(16) 0.26343(12) 0.0262(6) Uani 1 1 d . . . . .
H18A H 0.322381 0.668497 0.259211 0.031 Uiso 1 1 calc R U . . .
H18B H 0.328006 0.747702 0.238163 0.031 Uiso 1 1 calc R U . . .
C76 C 1.07353(16) 0.40439(16) 0.12052(13) 0.0307(6) Uani 1 1 d . . . . .
H76 H 1.024304 0.404133 0.114678 0.037 Uiso 1 1 calc R U . . .
C45 C 1.12097(14) 0.64166(15) 0.36208(12) 0.0255(6) Uani 1 1 d . . . . .
H45 H 1.167353 0.634984 0.375413 0.031 Uiso 1 1 calc R U . . .
C40 C 0.81778(16) 0.56640(17) 0.43163(14) 0.0358(7) Uani 1 1 d . . . . .
C21 C 0.28634(16) 0.79474(16) 0.39858(13) 0.0329(7) Uani 1 1 d . . . . .
H21 H 0.247765 0.820324 0.413006 0.039 Uiso 1 1 calc R U . . .
C68 C 1.02557(17) 0.44867(17) 0.41408(14) 0.0365(7) Uani 1 1 d . . . . .
H68 H 1.024959 0.443836 0.453499 0.044 Uiso 1 1 calc R U . . .
C46 C 1.10505(14) 0.62056(14) 0.30781(12) 0.0249(6) Uani 1 1 d . . . . .
C62 C 1.16102(15) 0.78444(16) 0.20125(13) 0.0309(6) Uani 1 1 d . . . . .
H62 H 1.207073 0.782781 0.186296 0.037 Uiso 1 1 calc R U . . .
C49 C 1.03605(18) 0.65574(19) 0.49682(13) 0.0387(7) Uani 1 1 d . . . . .
H49A H 0.988128 0.669922 0.487524 0.058 Uiso 1 1 calc R U . . .
H49B H 1.046342 0.668490 0.535529 0.058 Uiso 1 1 calc R U . . .
H49C H 1.040642 0.605156 0.492322 0.058 Uiso 1 1 calc R U . . .
C28 C 0.66615(17) 0.33118(17) 0.42124(14) 0.0361(7) Uani 1 1 d . . . . .
H28 H 0.691845 0.298874 0.443223 0.043 Uiso 1 1 calc R U . . .
C79 C 1.06860(19) 0.5670(2) 0.02891(15) 0.0424(8) Uani 1 1 d . . . . .
H79A H 1.034139 0.567646 -0.001367 0.064 Uiso 1 1 calc R U . . .
H79B H 1.081053 0.518669 0.037675 0.064 Uiso 1 1 calc R U . . .
H79C H 1.110668 0.592457 0.017303 0.064 Uiso 1 1 calc R U . . .
C27 C 0.70010(16) 0.37773(16) 0.38665(13) 0.0321(7) Uani 1 1 d . . . . .
H27 H 0.749798 0.377608 0.384581 0.038 Uiso 1 1 calc R U . . .
C50 C 1.16189(16) 0.67277(19) 0.47597(13) 0.0377(7) Uani 1 1 d . . . . .
H50A H 1.168052 0.622239 0.472415 0.057 Uiso 1 1 calc R U . . .
H50B H 1.169118 0.686582 0.514894 0.057 Uiso 1 1 calc R U . . .
H50C H 1.196032 0.696733 0.452221 0.057 Uiso 1 1 calc R U . . .
C8 C 0.61864(18) 0.75940(17) 0.05906(15) 0.0379(7) Uani 1 1 d . . . . .
H8A H 0.569098 0.772110 0.062425 0.057 Uiso 1 1 calc R U . . .
H8B H 0.637075 0.776822 0.023553 0.057 Uiso 1 1 calc R U . . .
H8C H 0.645056 0.780128 0.089926 0.057 Uiso 1 1 calc R U . . .
C9 C 0.70275(16) 0.66068(18) 0.04950(14) 0.0363(7) Uani 1 1 d . . . . .
H9A H 0.732662 0.681570 0.078202 0.054 Uiso 1 1 calc R U . . .
H9B H 0.716386 0.678562 0.012787 0.054 Uiso 1 1 calc R U . . .
H9C H 0.708230 0.609885 0.050127 0.054 Uiso 1 1 calc R U . . .
C75 C 1.11402(17) 0.35890(17) 0.08945(14) 0.0366(7) Uani 1 1 d . . . . .
H75 H 1.093151 0.328312 0.063087 0.044 Uiso 1 1 calc R U . . .
C39 C 0.58066(18) 0.55400(18) 0.47003(14) 0.0373(7) Uani 1 1 d . . . . .
H39A H 0.592517 0.506231 0.459012 0.056 Uiso 1 1 calc R U . . .
H39B H 0.550344 0.552867 0.503001 0.056 Uiso 1 1 calc R U . . .
H39C H 0.623677 0.579649 0.478773 0.056 Uiso 1 1 calc R U . . .
C48 C 1.07920(18) 0.77191(18) 0.46518(15) 0.0389(7) Uani 1 1 d . . . . .
H48A H 1.111839 0.796209 0.440338 0.058 Uiso 1 1 calc R U . . .
H48B H 1.089288 0.784614 0.503934 0.058 Uiso 1 1 calc R U . . .
H48C H 1.031056 0.785376 0.455933 0.058 Uiso 1 1 calc R U . . .
C10 C 0.58144(19) 0.6472(2) 0.01480(14) 0.0436(8) Uani 1 1 d . . . . .
H10A H 0.587121 0.596449 0.015234 0.065 Uiso 1 1 calc R U . . .
H10B H 0.596547 0.665563 -0.021395 0.065 Uiso 1 1 calc R U . . .
H10C H 0.532073 0.658979 0.020931 0.065 Uiso 1 1 calc R U . . .
C81 C 1.31581(18) 0.5802(2) 0.07282(15) 0.0331(5) Uani 0.884(3) 1 d D U P A 1
Li1 Li 0.5428(2) 0.4928(2) 0.2968(2) 0.0235(9) Uani 1 1 d . . . . .
Li2 Li 1.0428(2) 0.5105(2) 0.2172(2) 0.0243(9) Uani 1 1 d . . . . .
C80 C 1.2957(12) 0.5535(9) 0.0610(10) 0.051(4) Uani 0.116(3) 1 d D U P A 2
S4 S 1.2783(7) 0.6453(5) 0.0770(4) 0.044(2) Uani 0.116(3) 1 d D U P A 2
O14 O 1.3468(9) 0.6756(10) 0.0758(9) 0.051(4) Uani 0.116(3) 1 d D U P A 2
O12 O 1.2461(12) 0.6429(11) 0.1327(8) 0.053(5) Uani 0.116(3) 1 d D U P A 2
O13 O 1.2321(12) 0.6651(14) 0.0329(10) 0.049(5) Uani 0.116(3) 1 d D U P A 2
F12 F 1.3342(14) 0.5496(12) 0.0151(9) 0.075(5) Uani 0.116(3) 1 d D U P A 2
F10 F 1.2376(10) 0.5171(9) 0.0542(10) 0.071(5) Uani 0.116(3) 1 d D U P A 2
F11 F 1.3333(14) 0.5235(11) 0.1002(9) 0.056(5) Uani 0.116(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.9945(19) . ?
Ni1 O2 2.1958(19) . ?
Ni1 N3 2.060(2) . ?
Ni1 N7 2.059(3) . ?
Ni1 N2 2.054(2) . ?
Ni1 N1 2.085(2) . ?
Ni2 O9 2.1764(19) . ?
Ni2 O8 1.9974(19) . ?
Ni2 N8 2.089(2) . ?
Ni2 N9 2.074(2) . ?
Ni2 N10 2.051(2) . ?
Ni2 N14 2.056(3) . ?
S3 O9 1.4515(19) . ?
S3 O11 1.430(2) . ?
S3 O10 1.4442(19) . ?
S3 C77 1.821(3) . ?
S1 O3 1.443(2) . ?
S1 O2 1.446(2) . ?
S1 O4 1.429(2) . ?
S1 C37 1.828(3) . ?
S5 O17 1.439(3) . ?
S5 O15 1.432(3) . ?
S5 O16 1.435(3) . ?
S5 C81 1.827(4) . ?
S2 O5 1.441(3) . ?
S2 O7 1.433(3) . ?
S2 O6 1.440(2) . ?
S2 C40 1.821(3) . ?
F2 C37 1.333(3) . ?
F7 C77 1.331(3) . ?
F3 C37 1.335(4) . ?
F9 C77 1.334(4) . ?
O8 C41 1.333(3) . ?
O8 Li2 1.949(5) . ?
O1 C1 1.336(3) . ?
O1 Li1 1.931(5) . ?
F1 C37 1.336(4) . ?
F8 C77 1.335(4) . ?
O3 Li1 2.090(5) . ?
F4 C40 1.327(4) . ?
F6 C40 1.331(4) . ?
O10 Li2 2.048(5) . ?
F14 C81 1.338(5) . ?
F15 C81 1.339(4) . ?
F5 C40 1.334(4) . ?
N12 C66 1.345(4) . ?
N12 C70 1.342(4) . ?
N12 Li2 2.177(5) . ?
N3 C19 1.346(4) . ?
N3 C23 1.342(4) . ?
N8 C51 1.495(4) . ?
N8 C52 1.481(3) . ?
N8 C58 1.490(4) . ?
N9 C57 1.337(4) . ?
N9 C53 1.347(4) . ?
N7 C38 1.138(4) . ?
N10 C59 1.345(4) . ?
N10 C63 1.341(4) . ?
N2 C17 1.344(4) . ?
N2 C13 1.345(4) . ?
N11 C65 1.469(4) . ?
N11 C71 1.462(4) . ?
N11 C64 1.476(4) . ?
N11 Li2 2.183(5) . ?
N13 C72 1.351(4) . ?
N13 C76 1.338(4) . ?
N13 Li2 2.137(5) . ?
N4 C24 1.484(4) . ?
N4 C31 1.470(4) . ?
N4 C25 1.464(3) . ?
N4 Li1 2.205(5) . ?
N6 C36 1.343(4) . ?
N6 C32 1.348(4) . ?
N6 Li1 2.156(5) . ?
F13 C81 1.326(5) . ?
N5 C30 1.344(4) . ?
N5 C26 1.352(4) . ?
N5 Li1 2.129(5) . ?
N1 C11 1.493(4) . ?
N1 C12 1.490(4) . ?
N1 C18 1.481(3) . ?
N14 C78 1.132(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(4) . ?
C5 C4 1.391(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.404(4) . ?
C43 C42 1.393(4) . ?
C41 C42 1.402(4) . ?
C41 C46 1.416(4) . ?
C19 C20 1.382(4) . ?
C19 C18 1.510(4) . ?
C6 C24 1.505(4) . ?
C6 C1 1.416(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C57 H57 0.9500 . ?
C57 C56 1.382(4) . ?
C44 C47 1.529(4) . ?
C44 C45 1.393(4) . ?
C1 C2 1.405(4) . ?
C53 C52 1.510(4) . ?
C53 C54 1.388(4) . ?
C59 C58 1.512(4) . ?
C59 C60 1.383(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.375(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.374(4) . ?
C66 C65 1.507(4) . ?
C66 C67 1.387(4) . ?
C26 C25 1.512(4) . ?
C26 C27 1.387(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C4 C3 1.401(4) . ?
C4 C7 1.529(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.381(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.509(4) . ?
C73 H73 0.9500 . ?
C73 C72 1.395(4) . ?
C73 C74 1.379(5) . ?
C56 H56 0.9500 . ?
C56 C55 1.381(4) . ?
C70 H70 0.9500 . ?
C70 C69 1.386(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C42 1.511(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(4) . ?
C33 C34 1.381(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.390(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C22 1.379(4) . ?
C38 C39 1.454(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.500(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.390(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(4) . ?
C13 C14 1.385(4) . ?
C13 C12 1.510(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.378(4) . ?
C78 C79 1.458(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C55 H55 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C46 1.506(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C2 1.506(4) . ?
C61 H61 0.9500 . ?
C61 C60 1.390(4) . ?
C61 C62 1.381(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C69 H69 0.9500 . ?
C69 C68 1.386(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.390(4) . ?
C7 C8 1.539(4) . ?
C7 C9 1.534(4) . ?
C7 C10 1.529(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.387(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(5) . ?
C60 H60 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.378(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C47 C49 1.532(4) . ?
C47 C50 1.530(4) . ?
C47 C48 1.538(5) . ?
C35 H35 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C76 H76 0.9500 . ?
C76 C75 1.383(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(4) . ?
C21 H21 0.9500 . ?
C68 H68 0.9500 . ?
C62 H62 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.380(5) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C27 H27 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C75 H75 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C80 S4 1.833(18) . ?
C80 F12 1.33(2) . ?
C80 F10 1.32(2) . ?
C80 F11 1.32(2) . ?
S4 O14 1.432(18) . ?
S4 O12 1.470(16) . ?
S4 O13 1.428(18) . ?

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 O2 89.39(8) . . ?
O1 Ni1 N3 170.03(9) . . ?
O1 Ni1 N7 89.25(9) . . ?
O1 Ni1 N2 89.58(8) . . ?
O1 Ni1 N1 94.11(8) . . ?
N3 Ni1 O2 82.68(8) . . ?
N3 Ni1 N1 79.69(9) . . ?
N7 Ni1 O2 92.90(8) . . ?
N7 Ni1 N3 97.14(10) . . ?
N7 Ni1 N1 176.42(10) . . ?
N2 Ni1 O2 171.37(8) . . ?
N2 Ni1 N3 97.36(9) . . ?
N2 Ni1 N7 95.65(9) . . ?
N2 Ni1 N1 83.16(9) . . ?
N1 Ni1 O2 88.37(8) . . ?
O8 Ni2 O9 91.06(8) . . ?
O8 Ni2 N8 93.47(8) . . ?
O8 Ni2 N9 171.61(9) . . ?
O8 Ni2 N10 88.02(8) . . ?
O8 Ni2 N14 92.17(9) . . ?
N8 Ni2 O9 89.85(8) . . ?
N9 Ni2 O9 83.92(8) . . ?
N9 Ni2 N8 79.83(9) . . ?
N10 Ni2 O9 173.17(9) . . ?
N10 Ni2 N8 83.46(9) . . ?
N10 Ni2 N9 96.16(9) . . ?
N10 Ni2 N14 96.62(9) . . ?
N14 Ni2 O9 90.17(9) . . ?
N14 Ni2 N8 174.35(9) . . ?
N14 Ni2 N9 94.56(9) . . ?
O9 S3 C77 102.89(13) . . ?
O11 S3 O9 114.48(12) . . ?
O11 S3 O10 115.79(12) . . ?
O11 S3 C77 104.01(13) . . ?
O10 S3 O9 114.82(11) . . ?
O10 S3 C77 102.35(13) . . ?
O3 S1 O2 114.42(12) . . ?
O3 S1 C37 103.74(13) . . ?
O2 S1 C37 102.36(13) . . ?
O4 S1 O3 115.65(12) . . ?
O4 S1 O2 114.85(13) . . ?
O4 S1 C37 103.40(13) . . ?
O17 S5 C81 103.08(19) . . ?
O15 S5 O17 115.8(2) . . ?
O15 S5 O16 114.7(2) . . ?
O15 S5 C81 103.41(17) . . ?
O16 S5 O17 114.53(18) . . ?
O16 S5 C81 102.88(18) . . ?
O5 S2 C40 102.80(16) . . ?
O7 S2 O5 115.39(15) . . ?
O7 S2 O6 116.63(17) . . ?
O7 S2 C40 102.39(16) . . ?
O6 S2 O5 113.96(16) . . ?
O6 S2 C40 102.82(14) . . ?
S3 O9 Ni2 129.94(11) . . ?
C41 O8 Ni2 119.13(17) . . ?
C41 O8 Li2 117.9(2) . . ?
Li2 O8 Ni2 122.95(17) . . ?
C1 O1 Ni1 117.72(16) . . ?
C1 O1 Li1 119.3(2) . . ?
Li1 O1 Ni1 122.95(17) . . ?
S1 O3 Li1 130.45(18) . . ?
S3 O10 Li2 131.39(18) . . ?
S1 O2 Ni1 132.90(11) . . ?
C66 N12 Li2 110.9(2) . . ?
C70 N12 C66 117.8(2) . . ?
C70 N12 Li2 127.3(2) . . ?
C19 N3 Ni1 113.54(19) . . ?
C23 N3 Ni1 127.4(2) . . ?
C23 N3 C19 118.8(2) . . ?
C51 N8 Ni2 110.03(17) . . ?
C52 N8 Ni2 105.90(17) . . ?
C52 N8 C51 111.3(2) . . ?
C52 N8 C58 109.6(2) . . ?
C58 N8 Ni2 107.74(16) . . ?
C58 N8 C51 112.0(2) . . ?
C57 N9 Ni2 127.5(2) . . ?
C57 N9 C53 119.0(2) . . ?
C53 N9 Ni2 113.50(19) . . ?
C38 N7 Ni1 171.3(2) . . ?
C59 N10 Ni2 113.59(18) . . ?
C63 N10 Ni2 125.60(19) . . ?
C63 N10 C59 119.0(2) . . ?
C17 N2 Ni1 125.68(19) . . ?
C17 N2 C13 118.9(2) . . ?
C13 N2 Ni1 113.74(18) . . ?
C65 N11 C64 112.0(2) . . ?
C65 N11 Li2 105.3(2) . . ?
C71 N11 C65 110.7(2) . . ?
C71 N11 C64 110.4(2) . . ?
C71 N11 Li2 108.0(2) . . ?
C64 N11 Li2 110.2(2) . . ?
C72 N13 Li2 114.1(2) . . ?
C76 N13 C72 117.7(3) . . ?
C76 N13 Li2 127.7(2) . . ?
C24 N4 Li1 110.65(19) . . ?
C31 N4 C24 112.6(2) . . ?
C31 N4 Li1 104.3(2) . . ?
C25 N4 C24 110.7(2) . . ?
C25 N4 C31 110.6(2) . . ?
C25 N4 Li1 107.7(2) . . ?
C36 N6 C32 117.5(2) . . ?
C36 N6 Li1 125.1(2) . . ?
C32 N6 Li1 111.1(2) . . ?
C30 N5 C26 117.4(3) . . ?
C30 N5 Li1 126.8(2) . . ?
C26 N5 Li1 115.3(2) . . ?
C11 N1 Ni1 109.74(16) . . ?
C12 N1 Ni1 107.87(16) . . ?
C12 N1 C11 111.6(2) . . ?
C18 N1 Ni1 106.21(17) . . ?
C18 N1 C11 111.2(2) . . ?
C18 N1 C12 110.0(2) . . ?
C78 N14 Ni2 177.3(3) . . ?
C6 C5 H5 118.5 . . ?
C6 C5 C4 123.0(3) . . ?
C4 C5 H5 118.5 . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C42 C43 C44 122.2(3) . . ?
O8 C41 C42 121.5(2) . . ?
O8 C41 C46 120.5(2) . . ?
C42 C41 C46 118.0(2) . . ?
N3 C19 C20 121.3(3) . . ?
N3 C19 C18 115.7(2) . . ?
C20 C19 C18 122.9(3) . . ?
C5 C6 C24 121.2(2) . . ?
C5 C6 C1 119.6(3) . . ?
C1 C6 C24 119.1(2) . . ?
N4 C24 C6 114.5(2) . . ?
N4 C24 H24A 108.6 . . ?
N4 C24 H24B 108.6 . . ?
C6 C24 H24A 108.6 . . ?
C6 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N9 C57 H57 118.7 . . ?
N9 C57 C56 122.7(3) . . ?
C56 C57 H57 118.7 . . ?
C43 C44 C47 120.0(3) . . ?
C45 C44 C43 116.4(3) . . ?
C45 C44 C47 123.6(2) . . ?
O1 C1 C6 120.8(2) . . ?
O1 C1 C2 121.1(2) . . ?
C2 C1 C6 118.1(2) . . ?
N9 C53 C52 115.4(2) . . ?
N9 C53 C54 121.5(3) . . ?
C54 C53 C52 123.1(3) . . ?
F7 C77 S3 111.7(2) . . ?
F7 C77 F9 107.8(2) . . ?
F7 C77 F8 108.0(2) . . ?
F9 C77 S3 111.2(2) . . ?
F9 C77 F8 107.5(3) . . ?
F8 C77 S3 110.5(2) . . ?
N10 C59 C58 115.8(2) . . ?
N10 C59 C60 121.9(3) . . ?
C60 C59 C58 122.1(3) . . ?
N6 C36 H36 118.1 . . ?
N6 C36 C35 123.7(3) . . ?
C35 C36 H36 118.1 . . ?
N5 C30 H30 118.0 . . ?
N5 C30 C29 124.0(3) . . ?
C29 C30 H30 118.0 . . ?
N12 C66 C65 115.7(2) . . ?
N12 C66 C67 122.3(3) . . ?
C67 C66 C65 121.9(3) . . ?
N5 C26 C25 116.1(2) . . ?
N5 C26 C27 121.7(3) . . ?
C27 C26 C25 122.2(3) . . ?
N11 C65 C66 112.6(2) . . ?
N11 C65 H65A 109.1 . . ?
N11 C65 H65B 109.1 . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C5 C4 C3 116.5(3) . . ?
C5 C4 C7 124.3(2) . . ?
C3 C4 C7 119.2(3) . . ?
N2 C17 H17 118.8 . . ?
N2 C17 C16 122.3(3) . . ?
C16 C17 H17 118.8 . . ?
N4 C31 H31A 109.2 . . ?
N4 C31 H31B 109.2 . . ?
N4 C31 C32 111.9(2) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C74 C73 C72 119.7(3) . . ?
C57 C56 H56 120.8 . . ?
C55 C56 C57 118.4(3) . . ?
C55 C56 H56 120.8 . . ?
N12 C70 H70 118.4 . . ?
N12 C70 C69 123.1(3) . . ?
C69 C70 H70 118.4 . . ?
N8 C51 H51A 109.5 . . ?
N8 C51 H51B 109.5 . . ?
N8 C51 C42 110.9(2) . . ?
H51A C51 H51B 108.0 . . ?
C42 C51 H51A 109.5 . . ?
C42 C51 H51B 109.5 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C34 C33 C32 119.6(3) . . ?
N6 C32 C31 115.4(2) . . ?
N6 C32 C33 122.2(3) . . ?
C33 C32 C31 122.4(2) . . ?
C30 C29 H29 120.8 . . ?
C30 C29 C28 118.5(3) . . ?
C28 C29 H29 120.8 . . ?
N8 C52 C53 109.9(2) . . ?
N8 C52 H52A 109.7 . . ?
N8 C52 H52B 109.7 . . ?
C53 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 C51 119.5(2) . . ?
C41 C42 C51 119.8(2) . . ?
N3 C23 H23 118.6 . . ?
N3 C23 C22 122.9(3) . . ?
C22 C23 H23 118.6 . . ?
N7 C38 C39 178.7(3) . . ?
N11 C71 H71A 109.1 . . ?
N11 C71 H71B 109.1 . . ?
N11 C71 C72 112.5(2) . . ?
H71A C71 H71B 107.8 . . ?
C72 C71 H71A 109.1 . . ?
C72 C71 H71B 109.1 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C4 C3 H3 118.9 . . ?
C2 C3 C4 122.3(3) . . ?
C2 C3 H3 118.9 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.0(3) . . ?
C55 C54 H54 120.5 . . ?
N2 C13 C14 121.9(3) . . ?
N2 C13 C12 115.6(2) . . ?
C14 C13 C12 122.4(2) . . ?
N10 C63 H63 118.8 . . ?
N10 C63 C62 122.3(3) . . ?
C62 C63 H63 118.8 . . ?
N13 C72 C73 121.7(3) . . ?
N13 C72 C71 116.6(2) . . ?
C73 C72 C71 121.6(3) . . ?
N14 C78 C79 178.4(3) . . ?
N4 C25 C26 112.3(2) . . ?
N4 C25 H25A 109.2 . . ?
N4 C25 H25B 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C56 C55 C54 119.4(3) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
N11 C64 H64A 108.5 . . ?
N11 C64 H64B 108.5 . . ?
N11 C64 C46 114.9(2) . . ?
H64A C64 H64B 107.5 . . ?
C46 C64 H64A 108.5 . . ?
C46 C64 H64B 108.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 C2 110.9(2) . . ?
H11A C11 H11B 108.0 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C62 C61 C60 119.2(3) . . ?
N8 C58 C59 112.6(2) . . ?
N8 C58 H58A 109.1 . . ?
N8 C58 H58B 109.1 . . ?
C59 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C70 C69 H69 120.7 . . ?
C70 C69 C68 118.6(3) . . ?
C68 C69 H69 120.7 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C23 C22 H22 120.9 . . ?
C23 C22 C21 118.2(3) . . ?
C21 C22 H22 120.9 . . ?
C4 C7 C8 108.8(2) . . ?
C4 C7 C9 112.2(3) . . ?
C9 C7 C8 108.4(3) . . ?
C10 C7 C4 110.3(2) . . ?
C10 C7 C8 109.3(3) . . ?
C10 C7 C9 107.8(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C73 C74 H74 120.6 . . ?
C73 C74 C75 118.8(3) . . ?
C75 C74 H74 120.6 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(3) . . ?
C35 C34 H34 120.7 . . ?
C59 C60 C61 118.7(3) . . ?
C59 C60 H60 120.6 . . ?
C61 C60 H60 120.6 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.5(3) . . ?
C68 C67 H67 120.3 . . ?
F2 C37 S1 111.3(2) . . ?
F2 C37 F3 107.8(3) . . ?
F2 C37 F1 107.7(2) . . ?
F3 C37 S1 111.5(2) . . ?
F3 C37 F1 107.6(2) . . ?
F1 C37 S1 110.8(2) . . ?
N1 C12 C13 112.4(2) . . ?
N1 C12 H12A 109.1 . . ?
N1 C12 H12B 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C44 C47 C49 109.3(2) . . ?
C44 C47 C50 112.7(3) . . ?
C44 C47 C48 110.1(3) . . ?
C49 C47 C48 108.6(3) . . ?
C50 C47 C49 107.9(3) . . ?
C50 C47 C48 108.2(3) . . ?
C1 C2 C11 119.7(2) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 C11 119.9(2) . . ?
C36 C35 C34 118.4(3) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
N1 C18 C19 109.4(2) . . ?
N1 C18 H18A 109.8 . . ?
N1 C18 H18B 109.8 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
N13 C76 H76 118.0 . . ?
N13 C76 C75 123.9(3) . . ?
C75 C76 H76 118.0 . . ?
C44 C45 H45 118.5 . . ?
C44 C45 C46 123.0(3) . . ?
C46 C45 H45 118.5 . . ?
F4 C40 S2 112.2(2) . . ?
F4 C40 F6 106.7(3) . . ?
F4 C40 F5 107.3(3) . . ?
F6 C40 S2 111.1(2) . . ?
F6 C40 F5 108.0(3) . . ?
F5 C40 S2 111.3(2) . . ?
C20 C21 C22 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C69 C68 H68 120.6 . . ?
C67 C68 C69 118.7(3) . . ?
C67 C68 H68 120.6 . . ?
C41 C46 C64 119.5(3) . . ?
C45 C46 C41 119.7(3) . . ?
C45 C46 C64 120.7(2) . . ?
C63 C62 C61 118.9(3) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C29 C28 H28 120.9 . . ?
C27 C28 C29 118.3(3) . . ?
C27 C28 H28 120.9 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C74 C75 H75 120.9 . . ?
C76 C75 C74 118.2(3) . . ?
C76 C75 H75 120.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F14 C81 S5 111.7(3) . . ?
F14 C81 F15 106.6(3) . . ?
F15 C81 S5 111.2(3) . . ?
F13 C81 S5 111.5(3) . . ?
F13 C81 F14 108.7(4) . . ?
F13 C81 F15 106.9(3) . . ?
O1 Li1 O3 99.2(2) . . ?
O1 Li1 N4 91.63(19) . . ?
O1 Li1 N6 96.2(2) . . ?
O1 Li1 N5 146.7(3) . . ?
O3 Li1 N4 166.5(3) . . ?
O3 Li1 N6 105.7(2) . . ?
O3 Li1 N5 87.79(19) . . ?
N6 Li1 N4 80.85(17) . . ?
N5 Li1 N4 78.78(17) . . ?
N5 Li1 N6 113.3(2) . . ?
O8 Li2 O10 95.9(2) . . ?
O8 Li2 N12 99.1(2) . . ?
O8 Li2 N11 92.7(2) . . ?
O8 Li2 N13 142.8(3) . . ?
O10 Li2 N12 103.2(2) . . ?
O10 Li2 N11 169.7(3) . . ?
O10 Li2 N13 90.4(2) . . ?
N12 Li2 N11 80.78(17) . . ?
N13 Li2 N12 115.1(2) . . ?
N13 Li2 N11 79.36(17) . . ?
F12 C80 S4 109.3(15) . . ?
F10 C80 S4 112.4(15) . . ?
F10 C80 F12 109(2) . . ?
F11 C80 S4 111.7(15) . . ?
F11 C80 F12 105.4(18) . . ?
F11 C80 F10 108.3(19) . . ?
O14 S4 C80 102.6(11) . . ?
O14 S4 O12 114.4(14) . . ?
O14 S4 O13 116.2(13) . . ?
O12 S4 C80 103.6(11) . . ?
O13 S4 C80 102.2(14) . . ?
O13 S4 O12 115.0(16) . . ?

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 C6 129.8(2) . . . . ?
Ni1 O1 C1 C2 -49.1(3) . . . . ?
Ni1 N3 C19 C20 174.3(2) . . . . ?
Ni1 N3 C19 C18 -3.3(3) . . . . ?
Ni1 N3 C23 C22 -174.3(2) . . . . ?
Ni1 N2 C17 C16 166.0(2) . . . . ?
Ni1 N2 C13 C14 -167.3(2) . . . . ?
Ni1 N2 C13 C12 17.0(3) . . . . ?
Ni1 N1 C11 C2 -62.0(2) . . . . ?
Ni1 N1 C12 C13 26.6(3) . . . . ?
Ni1 N1 C18 C19 40.4(3) . . . . ?
Ni2 O8 C41 C42 48.1(3) . . . . ?
Ni2 O8 C41 C46 -131.4(2) . . . . ?
Ni2 N8 C51 C42 63.3(2) . . . . ?
Ni2 N8 C52 C53 -41.2(2) . . . . ?
Ni2 N8 C58 C59 -25.3(3) . . . . ?
Ni2 N9 C57 C56 176.5(2) . . . . ?
Ni2 N9 C53 C52 0.9(3) . . . . ?
Ni2 N9 C53 C54 -177.7(2) . . . . ?
Ni2 N10 C59 C58 -17.4(3) . . . . ?
Ni2 N10 C59 C60 167.2(2) . . . . ?
Ni2 N10 C63 C62 -166.0(2) . . . . ?
O9 S3 O10 Li2 48.6(3) . . . . ?
O9 S3 C77 F7 -67.3(2) . . . . ?
O9 S3 C77 F9 53.2(2) . . . . ?
O9 S3 C77 F8 172.4(2) . . . . ?
O8 C41 C42 C43 177.0(2) . . . . ?
O8 C41 C42 C51 -2.4(4) . . . . ?
O8 C41 C46 C64 6.3(4) . . . . ?
O8 C41 C46 C45 -176.9(2) . . . . ?
O1 C1 C2 C3 -179.5(2) . . . . ?
O1 C1 C2 C11 0.6(4) . . . . ?
O3 S1 O2 Ni1 -4.8(2) . . . . ?
O3 S1 C37 F2 -179.3(2) . . . . ?
O3 S1 C37 F3 60.3(2) . . . . ?
O3 S1 C37 F1 -59.5(2) . . . . ?
O11 S3 O9 Ni2 124.59(16) . . . . ?
O11 S3 O10 Li2 -88.3(3) . . . . ?
O11 S3 C77 F7 52.4(2) . . . . ?
O11 S3 C77 F9 172.9(2) . . . . ?
O11 S3 C77 F8 -67.9(2) . . . . ?
O10 S3 O9 Ni2 -12.9(2) . . . . ?
O10 S3 C77 F7 173.3(2) . . . . ?
O10 S3 C77 F9 -66.2(2) . . . . ?
O10 S3 C77 F8 53.0(2) . . . . ?
O2 S1 O3 Li1 -36.1(3) . . . . ?
O2 S1 C37 F2 61.4(2) . . . . ?
O2 S1 C37 F3 -59.0(2) . . . . ?
O2 S1 C37 F1 -178.83(19) . . . . ?
O4 S1 O3 Li1 100.8(2) . . . . ?
O4 S1 O2 Ni1 -142.05(16) . . . . ?
O4 S1 C37 F2 -58.3(2) . . . . ?
O4 S1 C37 F3 -178.6(2) . . . . ?
O4 S1 C37 F1 61.5(2) . . . . ?
N12 C66 C65 N11 43.7(3) . . . . ?
N12 C66 C67 C68 1.2(5) . . . . ?
N12 C70 C69 C68 1.9(5) . . . . ?
N3 C19 C20 C21 0.8(5) . . . . ?
N3 C19 C18 N1 -25.6(3) . . . . ?
N3 C23 C22 C21 0.7(5) . . . . ?
N8 C51 C42 C43 120.5(3) . . . . ?
N8 C51 C42 C41 -60.2(3) . . . . ?
N9 C57 C56 C55 0.9(5) . . . . ?
N9 C53 C52 N8 27.8(3) . . . . ?
N9 C53 C54 C55 0.8(4) . . . . ?
O5 S2 C40 F4 57.4(3) . . . . ?
O5 S2 C40 F6 176.7(2) . . . . ?
O5 S2 C40 F5 -62.8(3) . . . . ?
N10 C59 C58 N8 29.4(3) . . . . ?
N10 C59 C60 C61 0.0(4) . . . . ?
N10 C63 C62 C61 1.3(4) . . . . ?
N2 C17 C16 C15 -0.7(4) . . . . ?
N2 C13 C14 C15 -0.2(4) . . . . ?
N2 C13 C12 N1 -29.9(3) . . . . ?
N11 C71 C72 N13 31.8(4) . . . . ?
N11 C71 C72 C73 -152.2(3) . . . . ?
N11 C64 C46 C41 -62.9(3) . . . . ?
N11 C64 C46 C45 120.4(3) . . . . ?
N13 C76 C75 C74 -0.1(5) . . . . ?
N4 C31 C32 N6 -46.4(3) . . . . ?
N4 C31 C32 C33 133.9(3) . . . . ?
N6 C36 C35 C34 -0.7(5) . . . . ?
O17 S5 C81 F14 179.8(3) . . . . ?
O17 S5 C81 F15 60.9(3) . . . . ?
O17 S5 C81 F13 -58.3(3) . . . . ?
O7 S2 C40 F4 177.4(2) . . . . ?
O7 S2 C40 F6 -63.3(2) . . . . ?
O7 S2 C40 F5 57.2(3) . . . . ?
O15 S5 C81 F14 58.8(4) . . . . ?
O15 S5 C81 F15 -60.1(3) . . . . ?
O15 S5 C81 F13 -179.3(3) . . . . ?
O6 S2 C40 F4 -61.2(3) . . . . ?
O6 S2 C40 F6 58.1(3) . . . . ?
O6 S2 C40 F5 178.6(2) . . . . ?
N5 C30 C29 C28 -0.4(5) . . . . ?
N5 C26 C25 N4 -31.1(3) . . . . ?
N5 C26 C27 C28 -0.6(5) . . . . ?
N1 C11 C2 C1 62.4(3) . . . . ?
N1 C11 C2 C3 -117.5(3) . . . . ?
O16 S5 C81 F14 -60.8(3) . . . . ?
O16 S5 C81 F15 -179.8(3) . . . . ?
O16 S5 C81 F13 61.0(3) . . . . ?
C5 C6 C24 N4 -122.6(3) . . . . ?
C5 C6 C1 O1 179.7(2) . . . . ?
C5 C6 C1 C2 -1.3(4) . . . . ?
C5 C4 C3 C2 -0.4(4) . . . . ?
C5 C4 C7 C8 -114.5(3) . . . . ?
C5 C4 C7 C9 5.5(4) . . . . ?
C5 C4 C7 C10 125.6(3) . . . . ?
C43 C44 C47 C49 56.3(4) . . . . ?
C43 C44 C47 C50 176.2(3) . . . . ?
C43 C44 C47 C48 -62.9(3) . . . . ?
C43 C44 C45 C46 -2.0(4) . . . . ?
C19 N3 C23 C22 0.4(4) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C6 C5 C4 C3 0.6(4) . . . . ?
C6 C5 C4 C7 179.2(3) . . . . ?
C6 C1 C2 C3 1.6(4) . . . . ?
C6 C1 C2 C11 -178.3(2) . . . . ?
C24 N4 C31 C32 -80.4(3) . . . . ?
C24 N4 C25 C26 155.0(2) . . . . ?
C24 C6 C1 O1 -3.9(4) . . . . ?
C24 C6 C1 C2 175.0(2) . . . . ?
C57 N9 C53 C52 178.9(2) . . . . ?
C57 N9 C53 C54 0.3(4) . . . . ?
C57 C56 C55 C54 0.3(4) . . . . ?
C44 C43 C42 C41 0.7(4) . . . . ?
C44 C43 C42 C51 -180.0(3) . . . . ?
C44 C45 C46 C41 -0.8(4) . . . . ?
C44 C45 C46 C64 175.9(3) . . . . ?
C1 C6 C24 N4 61.1(3) . . . . ?
C53 N9 C57 C56 -1.2(4) . . . . ?
C53 C54 C55 C56 -1.1(4) . . . . ?
C77 S3 O9 Ni2 -123.26(16) . . . . ?
C77 S3 O10 Li2 159.3(2) . . . . ?
C59 N10 C63 C62 -2.6(4) . . . . ?
C36 N6 C32 C31 178.8(2) . . . . ?
C36 N6 C32 C33 -1.5(4) . . . . ?
C30 N5 C26 C25 -176.5(3) . . . . ?
C30 N5 C26 C27 0.5(4) . . . . ?
C30 C29 C28 C27 0.3(5) . . . . ?
C66 N12 C70 C69 -1.5(4) . . . . ?
C66 C67 C68 C69 -0.8(5) . . . . ?
C26 N5 C30 C29 0.0(4) . . . . ?
C65 N11 C71 C72 82.0(3) . . . . ?
C65 N11 C64 C46 -68.0(3) . . . . ?
C65 C66 C67 C68 -176.3(3) . . . . ?
C4 C5 C6 C24 -176.0(3) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C3 C2 C1 -0.7(4) . . . . ?
C4 C3 C2 C11 179.1(3) . . . . ?
C17 N2 C13 C14 -1.3(4) . . . . ?
C17 N2 C13 C12 -177.0(2) . . . . ?
C31 N4 C24 C6 65.8(3) . . . . ?
C31 N4 C25 C26 -79.5(3) . . . . ?
C73 C74 C75 C76 -0.4(5) . . . . ?
C70 N12 C66 C65 177.6(2) . . . . ?
C70 N12 C66 C67 -0.1(4) . . . . ?
C70 C69 C68 C67 -0.7(5) . . . . ?
C51 N8 C52 C53 -160.8(2) . . . . ?
C51 N8 C58 C59 95.8(3) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C32 N6 C36 C35 1.4(4) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C29 C28 C27 C26 0.1(5) . . . . ?
C52 N8 C51 C42 -179.6(2) . . . . ?
C52 N8 C58 C59 -140.1(2) . . . . ?
C52 C53 C54 C55 -177.7(3) . . . . ?
C42 C43 C44 C47 -177.4(3) . . . . ?
C42 C43 C44 C45 2.0(4) . . . . ?
C42 C41 C46 C64 -173.2(2) . . . . ?
C42 C41 C46 C45 3.5(4) . . . . ?
C23 N3 C19 C20 -1.2(4) . . . . ?
C23 N3 C19 C18 -178.8(3) . . . . ?
C23 C22 C21 C20 -1.1(5) . . . . ?
C71 N11 C65 C66 -154.4(2) . . . . ?
C71 N11 C64 C46 168.1(2) . . . . ?
C20 C19 C18 N1 156.8(3) . . . . ?
C3 C4 C7 C8 64.0(3) . . . . ?
C3 C4 C7 C9 -176.0(3) . . . . ?
C3 C4 C7 C10 -55.8(4) . . . . ?
C54 C53 C52 N8 -153.7(3) . . . . ?
C13 N2 C17 C16 1.8(4) . . . . ?
C13 C14 C15 C16 1.2(4) . . . . ?
C63 N10 C59 C58 177.2(2) . . . . ?
C63 N10 C59 C60 1.9(4) . . . . ?
C72 N13 C76 C75 0.8(5) . . . . ?
C72 C73 C74 C75 0.1(5) . . . . ?
C25 N4 C24 C6 -169.8(2) . . . . ?
C25 N4 C31 C32 155.1(2) . . . . ?
C25 C26 C27 C28 176.2(3) . . . . ?
C64 N11 C65 C66 81.9(3) . . . . ?
C64 N11 C71 C72 -153.4(2) . . . . ?
C11 N1 C12 C13 -94.0(3) . . . . ?
C11 N1 C18 C19 159.7(2) . . . . ?
C58 N8 C51 C42 -56.5(3) . . . . ?
C58 N8 C52 C53 74.8(3) . . . . ?
C58 C59 C60 C61 -175.0(3) . . . . ?
C14 C13 C12 N1 154.4(3) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C7 C4 C3 C2 -179.0(3) . . . . ?
C74 C73 C72 N13 0.7(5) . . . . ?
C74 C73 C72 C71 -175.1(3) . . . . ?
C34 C33 C32 N6 0.9(5) . . . . ?
C34 C33 C32 C31 -179.4(3) . . . . ?
C60 C59 C58 N8 -155.3(3) . . . . ?
C60 C61 C62 C63 0.6(4) . . . . ?
C67 C66 C65 N11 -138.7(3) . . . . ?
C37 S1 O3 Li1 -146.7(2) . . . . ?
C37 S1 O2 Ni1 106.68(17) . . . . ?
C12 N1 C11 C2 57.5(3) . . . . ?
C12 N1 C18 C19 -76.1(3) . . . . ?
C12 C13 C14 C15 175.2(3) . . . . ?
C47 C44 C45 C46 177.4(3) . . . . ?
C18 N1 C11 C2 -179.2(2) . . . . ?
C18 N1 C12 C13 142.1(2) . . . . ?
C18 C19 C20 C21 178.2(3) . . . . ?
C76 N13 C72 C73 -1.1(4) . . . . ?
C76 N13 C72 C71 174.9(3) . . . . ?
C45 C44 C47 C49 -123.0(3) . . . . ?
C45 C44 C47 C50 -3.1(4) . . . . ?
C45 C44 C47 C48 117.7(3) . . . . ?
C46 C41 C42 C43 -3.5(4) . . . . ?
C46 C41 C42 C51 177.2(2) . . . . ?
C62 C61 C60 C59 -1.2(4) . . . . ?
C27 C26 C25 N4 152.0(3) . . . . ?
Li1 O1 C1 C6 -52.8(3) . . . . ?
Li1 O1 C1 C2 128.3(3) . . . . ?
Li1 N4 C24 C6 -50.5(3) . . . . ?
Li1 N4 C31 C32 39.6(3) . . . . ?
Li1 N4 C25 C26 33.9(3) . . . . ?
Li1 N6 C36 C35 150.8(3) . . . . ?
Li1 N6 C32 C31 25.3(3) . . . . ?
Li1 N6 C32 C33 -155.0(3) . . . . ?
Li1 N5 C30 C29 171.9(3) . . . . ?
Li1 N5 C26 C25 10.7(3) . . . . ?
Li1 N5 C26 C27 -172.4(3) . . . . ?
Li2 O8 C41 C42 -129.5(3) . . . . ?
Li2 O8 C41 C46 50.9(3) . . . . ?
Li2 N12 C66 C65 -23.5(3) . . . . ?
Li2 N12 C66 C67 158.9(3) . . . . ?
Li2 N12 C70 C69 -156.6(3) . . . . ?
Li2 N11 C65 C66 -37.9(3) . . . . ?
Li2 N11 C71 C72 -32.8(3) . . . . ?
Li2 N11 C64 C46 48.9(3) . . . . ?
Li2 N13 C72 C73 171.1(3) . . . . ?
Li2 N13 C72 C71 -12.8(3) . . . . ?
Li2 N13 C76 C75 -170.2(3) . . . . ?
F12 C80 S4 O14 -52(2) . . . . ?
F12 C80 S4 O12 -171(2) . . . . ?
F12 C80 S4 O13 69(2) . . . . ?
F10 C80 S4 O14 -173.3(18) . . . . ?
F10 C80 S4 O12 67(2) . . . . ?
F10 C80 S4 O13 -53(2) . . . . ?
F11 C80 S4 O14 64.7(19) . . . . ?
F11 C80 S4 O12 -55(2) . . . . ?
F11 C80 S4 O13 -174.5(19) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.248
_oxdiff_exptl_absorpt_empirical_full_min 0.568
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.627(11)
2 0.373(11)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cp199
_database_code_depnum_ccdc_archive 'CCDC 2455271'
loop_
_audit_author_name
_audit_author_address
'Joshua Buss'
;University of Michigan
United States of America
;
_audit_update_record             
;
2025-05-29 deposited with the CCDC.	2025-07-07 downloaded from the CCDC.
;
_audit_creation_date             2025-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H45 Co N6 Ni O5, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C43 H48 Co F3 N7 Ni O8 S'
_chemical_formula_weight         997.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H45CoF6N7NiO9S2
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'
Co Co -2.3653 3.6143 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.48850(10)
_cell_length_b                   21.9395(2)
_cell_length_c                   19.6735(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.2680(10)
_cell_angle_gamma                90
_cell_volume                     4500.05(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19986
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      69.2150
_cell_measurement_theta_min      3.0130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.459
_exptl_absorpt_correction_T_max  0.51754
_exptl_absorpt_correction_T_min  0.47851
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.045
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64845
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.344
_diffrn_reflns_theta_min         3.027
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    1.00    --  -20.00   0.00-180.00  180
  2  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  3  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  4  ω    -25.00  43.00   1.00    1.00    --  -20.00  36.00 120.00   68
  5  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00-180.00   45
  6  ω   -173.00-128.00   1.00    8.00    --  -92.00 -36.00 120.00   45
  7  ω   -133.00 -88.00   1.00    8.00    --  -92.00 -36.00 -60.00   45
  8  ω   -104.00 -59.00   1.00    8.00    --  -92.00  36.00  60.00   45
  9  ω   -122.00 -77.00   1.00    8.00    --  -92.00 -72.00  60.00   45
 10  ω   -174.00 -78.00   1.00    8.00    --  -92.00 -72.00-120.00   96
 11  ω    -93.00 -35.00   1.00    8.00    --  -92.00  36.00-120.00   58
 12  ω   -176.00 -77.00   1.00    8.00    --  -92.00 -72.00 -60.00   99
 13  ω   -147.00 -75.00   1.00    8.00    --  -92.00 -72.00-180.00   72
 14  ω   -176.00 -77.00   1.00    8.00    --  -92.00 -72.00 120.00   99
 15  ω   -177.00-116.00   1.00    8.00    --  -92.00 -36.00  60.00   61
 16  ω    -87.00  -9.00   1.00    8.00    --  -92.00  36.00 -60.00   78
 17  ω   -102.00 -14.00   1.00    8.00    --  -92.00  36.00   0.00   88
 18  ω   -102.00 -21.00   1.00    8.00    --  -92.00  72.00 120.00   81
 19  ω   -175.00-104.00   1.00    8.00    --  -92.00 -36.00   0.00   71
 20  ω   -104.00 -52.00   1.00    8.00    --  -92.00  72.00  60.00   52
 21  ω   -109.00 -14.00   1.00    8.00    --  -92.00  72.00-120.00   95
 22  ω   -105.00 -24.00   1.00    8.00    --  -92.00  36.00-120.00   81
 23  ω   -105.00  -2.00   1.00    8.00    --  -92.00  36.00-180.00  103
 24  ω   -106.00  -2.00   1.00    8.00    --  -92.00  72.00 -60.00  104
 25  ω   -106.00  -2.00   1.00    8.00    --  -92.00  72.00 -60.00  104
 26  ω   -107.00 -29.00   1.00    8.00    --  -92.00  72.00   0.00   78
 27  ω   -117.00 -72.00   1.00    8.00    --  -92.00  72.00 180.00   45
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1460985000
_diffrn_orient_matrix_UB_12      0.0046079000
_diffrn_orient_matrix_UB_13      -0.0194320000
_diffrn_orient_matrix_UB_21      0.0198427000
_diffrn_orient_matrix_UB_22      -0.0052877000
_diffrn_orient_matrix_UB_23      -0.0762525000
_diffrn_orient_matrix_UB_31      -0.0111771000
_diffrn_orient_matrix_UB_32      -0.0697865000
_diffrn_orient_matrix_UB_33      0.0045201000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7056
_reflns_number_total             8257
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.060
_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)+(0.0447P)²+6.4019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C11(H11A,H11B), C25(H25A,H25B), C12(H12A,H12B), C31(H31A,
 H31B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C17(H17), C3(H3), C14(H14), C16(H16), C15(H15), C27(H27), C36(H36),
 C33(H33), C30(H30), C23(H23), C20(H20), C35(H35), C29(H29), C22(H22), C34(H34),
  C28(H28), C21(H21)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.34443(5) 0.69776(2) 0.45920(2) 0.02299(13) Uani 1 1 d . . . . .
Co1 Co 0.27989(5) 0.76843(2) 0.30382(2) 0.02475(13) Uani 1 1 d . . . . .
S1 S 0.75294(8) 0.56870(3) 0.24053(4) 0.03193(18) Uani 1 1 d . . . . .
O1 O 0.38354(19) 0.76524(9) 0.39545(10) 0.0255(4) Uani 1 1 d . . . . .
O4 O 0.1507(2) 0.69974(9) 0.44139(10) 0.0287(4) Uani 1 1 d . . . . .
F3 F 0.8317(2) 0.64840(10) 0.15413(11) 0.0511(5) Uani 1 1 d . . . . .
O3 O 0.2829(2) 0.67765(9) 0.28379(10) 0.0299(5) Uani 1 1 d . . . . .
O2 O 0.3590(2) 0.63213(9) 0.38297(10) 0.0305(5) Uani 1 1 d . . . . .
F1 F 0.9418(2) 0.56579(11) 0.16360(11) 0.0557(6) Uani 1 1 d . . . . .
O5 O 0.1111(2) 0.76395(10) 0.35233(11) 0.0332(5) Uani 1 1 d . . . . .
O8 O 0.8241(2) 0.52372(10) 0.28226(11) 0.0386(5) Uani 1 1 d . . . . .
F2 F 0.9652(2) 0.63272(11) 0.24393(12) 0.0591(6) Uani 1 1 d . . . . .
N1 N 0.5435(2) 0.69090(11) 0.49748(12) 0.0251(5) Uani 1 1 d . . . . .
N3 N 0.3531(2) 0.76539(11) 0.53644(12) 0.0256(5) Uani 1 1 d . . . . .
N2 N 0.3466(2) 0.62191(11) 0.52495(11) 0.0251(5) Uani 1 1 d . . . . .
N4 N 0.2808(2) 0.86616(11) 0.30584(11) 0.0257(5) Uani 1 1 d . . . . .
O6 O 0.6672(2) 0.54438(11) 0.18502(12) 0.0436(6) Uani 1 1 d . . . . .
N5 N 0.4533(2) 0.78614(11) 0.25965(12) 0.0264(5) Uani 1 1 d . . . . .
O7 O 0.7017(3) 0.61750(11) 0.27806(14) 0.0490(6) Uani 1 1 d . . . . .
N6 N 0.1475(2) 0.78923(11) 0.21887(12) 0.0281(5) Uani 1 1 d . . . . .
C37 C 0.3231(3) 0.63210(13) 0.31926(14) 0.0270(6) Uani 1 1 d . . . . .
C32 C 0.0982(3) 0.84600(14) 0.22107(15) 0.0287(6) Uani 1 1 d . . . . .
C39 C 0.0759(3) 0.72862(13) 0.39763(15) 0.0272(6) Uani 1 1 d . . . . .
C5 C 0.5528(3) 0.90967(14) 0.41901(14) 0.0279(6) Uani 1 1 d . . . . .
H5 H 0.536092 0.951965 0.412708 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4528(3) 0.86860(13) 0.40299(14) 0.0257(6) Uani 1 1 d . . . . .
C13 C 0.4617(3) 0.59463(14) 0.53652(14) 0.0274(6) Uani 1 1 d . . . . .
C1 C 0.4773(3) 0.80581(13) 0.41221(14) 0.0245(6) Uani 1 1 d . . . . .
C24 C 0.3200(3) 0.88938(14) 0.37641(14) 0.0271(6) Uani 1 1 d . . . . .
H24A H 0.258376 0.874761 0.407435 0.032 Uiso 1 1 calc R U . . .
H24B H 0.317362 0.934489 0.376077 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4714(3) 0.77476(14) 0.56876(14) 0.0274(6) Uani 1 1 d . . . . .
C17 C 0.2466(3) 0.59762(14) 0.55242(14) 0.0278(6) Uani 1 1 d . . . . .
H17 H 0.165713 0.617398 0.545046 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6767(3) 0.89127(14) 0.44396(14) 0.0275(6) Uani 1 1 d . . . . .
C3 C 0.6964(3) 0.82896(14) 0.45442(14) 0.0271(6) Uani 1 1 d . . . . .
H3 H 0.778838 0.815195 0.472970 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5994(3) 0.78619(13) 0.43860(14) 0.0250(6) Uani 1 1 d . . . . .
C26 C 0.4811(3) 0.84595(13) 0.25492(14) 0.0258(6) Uani 1 1 d . . . . .
C14 C 0.4795(3) 0.54120(14) 0.57485(15) 0.0300(6) Uani 1 1 d . . . . .
H14 H 0.561471 0.522402 0.582121 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6245(3) 0.71891(14) 0.44829(15) 0.0278(6) Uani 1 1 d . . . . .
H11A H 0.607505 0.698096 0.403574 0.033 Uiso 1 1 calc R U . . .
H11B H 0.715994 0.712651 0.465092 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3699(3) 0.88900(13) 0.25766(15) 0.0275(6) Uani 1 1 d . . . . .
H25A H 0.402453 0.929729 0.272678 0.033 Uiso 1 1 calc R U . . .
H25B H 0.323128 0.893214 0.211405 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5691(3) 0.62499(14) 0.50430(16) 0.0299(6) Uani 1 1 d . . . . .
H12A H 0.651366 0.618220 0.533064 0.036 Uiso 1 1 calc R U . . .
H12B H 0.576054 0.607054 0.458676 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7842(3) 0.93806(15) 0.45794(16) 0.0324(7) Uani 1 1 d . . . . .
C31 C 0.1478(3) 0.88432(14) 0.28219(15) 0.0300(6) Uani 1 1 d . . . . .
H31A H 0.145273 0.927981 0.269418 0.036 Uiso 1 1 calc R U . . .
H31B H 0.092707 0.878424 0.319464 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2570(3) 0.54470(14) 0.59120(14) 0.0310(7) Uani 1 1 d . . . . .
H16 H 0.184457 0.528444 0.609858 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3744(3) 0.51610(14) 0.60220(15) 0.0312(7) Uani 1 1 d . . . . .
H15 H 0.383561 0.479570 0.628208 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6036(3) 0.86617(15) 0.24651(15) 0.0316(7) Uani 1 1 d . . . . .
H27 H 0.620591 0.908452 0.242251 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1040(3) 0.75207(15) 0.16792(15) 0.0321(7) Uani 1 1 d . . . . .
H36 H 0.138481 0.712087 0.166908 0.039 Uiso 1 1 calc R U . . .
C33 C 0.0053(3) 0.86648(15) 0.17080(16) 0.0330(7) Uani 1 1 d . . . . .
H33 H -0.027220 0.906797 0.172488 0.040 Uiso 1 1 calc R U . . .
C30 C 0.5483(3) 0.74559(14) 0.25732(14) 0.0288(6) Uani 1 1 d . . . . .
H30 H 0.528946 0.703506 0.261012 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2651(3) 0.80962(14) 0.53933(15) 0.0301(7) Uani 1 1 d . . . . .
H23 H 0.181674 0.803590 0.516249 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5624(3) 0.72185(14) 0.56489(15) 0.0287(6) Uani 1 1 d . . . . .
H18A H 0.651784 0.736802 0.573101 0.034 Uiso 1 1 calc R U . . .
H18B H 0.548921 0.692119 0.601290 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5051(3) 0.82814(14) 0.60396(15) 0.0316(7) Uani 1 1 d . . . . .
H20 H 0.589612 0.833744 0.625756 0.038 Uiso 1 1 calc R U . . .
C35 C 0.0107(3) 0.76937(16) 0.11664(16) 0.0349(7) Uani 1 1 d . . . . .
H35 H -0.018410 0.741814 0.081040 0.042 Uiso 1 1 calc R U . . .
C29 C 0.6729(3) 0.76206(15) 0.24981(16) 0.0345(7) Uani 1 1 d . . . . .
H29 H 0.737895 0.732080 0.248349 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2912(3) 0.86368(15) 0.57464(16) 0.0347(7) Uani 1 1 d . . . . .
H22 H 0.226428 0.893673 0.576710 0.042 Uiso 1 1 calc R U . . .
C34 C -0.0397(3) 0.82763(16) 0.11801(16) 0.0347(7) Uani 1 1 d . . . . .
H34 H -0.104017 0.840754 0.083356 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7008(3) 0.82373(16) 0.24442(16) 0.0365(7) Uani 1 1 d . . . . .
H28 H 0.785743 0.836605 0.239356 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7466(3) 0.98472(15) 0.51086(17) 0.0376(8) Uani 1 1 d . . . . .
H8A H 0.666698 1.005115 0.493047 0.056 Uiso 1 1 calc R U . . .
H8B H 0.814944 1.015064 0.519619 0.056 Uiso 1 1 calc R U . . .
H8C H 0.734105 0.963643 0.553557 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9121(3) 0.90865(16) 0.48527(19) 0.0398(8) Uani 1 1 d . . . . .
H9A H 0.902594 0.887654 0.528389 0.060 Uiso 1 1 calc R U . . .
H9B H 0.978095 0.940269 0.493119 0.060 Uiso 1 1 calc R U . . .
H9C H 0.937524 0.879221 0.451772 0.060 Uiso 1 1 calc R U . . .
C21 C 0.4135(4) 0.87296(15) 0.60676(16) 0.0373(8) Uani 1 1 d . . . . .
H21 H 0.434439 0.909914 0.630583 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8037(4) 0.97108(15) 0.39084(17) 0.0393(8) Uani 1 1 d . . . . .
H10A H 0.826985 0.941346 0.357137 0.059 Uiso 1 1 calc R U . . .
H10B H 0.872494 1.001229 0.399480 0.059 Uiso 1 1 calc R U . . .
H10C H 0.724006 0.991700 0.373176 0.059 Uiso 1 1 calc R U . . .
C38 C 0.3312(4) 0.57280(15) 0.28207(17) 0.0413(8) Uani 1 1 d . . . . .
H38A H 0.267935 0.572490 0.241558 0.062 Uiso 1 1 calc R U . . .
H38B H 0.313597 0.539092 0.312364 0.062 Uiso 1 1 calc R U . . .
H38C H 0.417461 0.568053 0.267969 0.062 Uiso 1 1 calc R U . . .
C41 C 0.8789(4) 0.60548(16) 0.19873(17) 0.0398(8) Uani 1 1 d . . . . .
C40 C -0.0637(3) 0.71770(17) 0.39769(18) 0.0396(8) Uani 1 1 d . . . . .
H40A H -0.091432 0.686119 0.364053 0.059 Uiso 1 1 calc R U . . .
H40B H -0.110696 0.755516 0.385813 0.059 Uiso 1 1 calc R U . . .
H40C H -0.081302 0.704248 0.443252 0.059 Uiso 1 1 calc R U . . .
C42 C 0.1117(4) 0.50578(19) 0.4229(2) 0.0509(10) Uani 1 1 d . . . . .
N7 N 0.1635(5) 0.46091(19) 0.4353(2) 0.0848(15) Uani 1 1 d . . . . .
C43 C 0.0456(4) 0.56189(18) 0.4074(2) 0.0556(11) Uani 1 1 d . . . . .
H43A H -0.002049 0.559322 0.361803 0.083 Uiso 1 1 calc R U . . .
H43B H 0.107854 0.595289 0.408400 0.083 Uiso 1 1 calc R U . . .
H43C H -0.014205 0.569520 0.441384 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.0113(19) . ?
Ni1 O4 2.025(2) . ?
Ni1 O2 2.097(2) . ?
Ni1 N1 2.146(2) . ?
Ni1 N3 2.119(2) . ?
Ni1 N2 2.106(2) . ?
Co1 O1 2.002(2) . ?
Co1 O3 2.031(2) . ?
Co1 O5 2.104(2) . ?
Co1 N4 2.145(3) . ?
Co1 N5 2.136(2) . ?
Co1 N6 2.103(3) . ?
S1 O8 1.439(2) . ?
S1 O6 1.439(3) . ?
S1 O7 1.438(2) . ?
S1 C41 1.819(4) . ?
O1 C1 1.341(3) . ?
O4 C39 1.269(4) . ?
F3 C41 1.344(4) . ?
O3 C37 1.265(4) . ?
O2 C37 1.269(4) . ?
F1 C41 1.331(4) . ?
O5 C39 1.266(4) . ?
F2 C41 1.339(4) . ?
N1 C11 1.489(4) . ?
N1 C12 1.474(4) . ?
N1 C18 1.484(4) . ?
N3 C19 1.347(4) . ?
N3 C23 1.344(4) . ?
N2 C13 1.344(4) . ?
N2 C17 1.342(4) . ?
N4 C24 1.494(4) . ?
N4 C25 1.489(4) . ?
N4 C31 1.476(4) . ?
N5 C26 1.350(4) . ?
N5 C30 1.340(4) . ?
N6 C32 1.351(4) . ?
N6 C36 1.333(4) . ?
C37 C38 1.500(4) . ?
C32 C31 1.512(4) . ?
C32 C33 1.385(4) . ?
C39 C40 1.484(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C5 C4 1.397(5) . ?
C6 C1 1.409(4) . ?
C6 C24 1.504(4) . ?
C13 C14 1.395(4) . ?
C13 C12 1.507(4) . ?
C1 C2 1.397(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C19 C18 1.510(4) . ?
C19 C20 1.386(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.387(4) . ?
C4 C3 1.394(4) . ?
C4 C7 1.528(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.394(4) . ?
C2 C11 1.508(4) . ?
C26 C25 1.506(4) . ?
C26 C27 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C7 C8 1.542(4) . ?
C7 C9 1.533(5) . ?
C7 C10 1.539(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C15 1.378(5) . ?
C15 H15 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.385(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.379(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.387(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.380(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.385(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.391(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.382(5) . ?
C34 H34 0.9500 . ?
C28 H28 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 H21 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 N7 1.138(5) . ?
C42 C43 1.429(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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 O4 98.37(8) . . ?
O1 Ni1 O2 91.36(8) . . ?
O1 Ni1 N1 90.78(9) . . ?
O1 Ni1 N3 86.33(8) . . ?
O1 Ni1 N2 167.21(9) . . ?
O4 Ni1 O2 92.36(9) . . ?
O4 Ni1 N1 169.08(9) . . ?
O4 Ni1 N3 94.16(9) . . ?
O4 Ni1 N2 93.82(9) . . ?
O2 Ni1 N1 93.38(9) . . ?
O2 Ni1 N3 173.34(9) . . ?
O2 Ni1 N2 84.26(8) . . ?
N3 Ni1 N1 80.42(9) . . ?
N2 Ni1 N1 77.53(9) . . ?
N2 Ni1 N3 96.66(9) . . ?
O1 Co1 O3 97.00(8) . . ?
O1 Co1 O5 89.49(8) . . ?
O1 Co1 N4 91.00(8) . . ?
O1 Co1 N5 88.27(9) . . ?
O1 Co1 N6 165.85(9) . . ?
O3 Co1 O5 94.24(9) . . ?
O3 Co1 N4 169.69(9) . . ?
O3 Co1 N5 93.86(9) . . ?
O3 Co1 N6 94.68(9) . . ?
O5 Co1 N4 92.32(9) . . ?
O5 Co1 N5 171.80(9) . . ?
N5 Co1 N4 79.84(9) . . ?
N6 Co1 O5 81.69(9) . . ?
N6 Co1 N4 78.40(9) . . ?
N6 Co1 N5 98.91(9) . . ?
O8 S1 C41 101.82(16) . . ?
O6 S1 O8 114.89(14) . . ?
O6 S1 C41 104.22(15) . . ?
O7 S1 O8 114.68(15) . . ?
O7 S1 O6 115.35(17) . . ?
O7 S1 C41 103.43(16) . . ?
Co1 O1 Ni1 117.35(9) . . ?
C1 O1 Ni1 121.97(17) . . ?
C1 O1 Co1 120.66(16) . . ?
C39 O4 Ni1 131.48(19) . . ?
C37 O3 Co1 132.78(19) . . ?
C37 O2 Ni1 132.09(19) . . ?
C39 O5 Co1 132.3(2) . . ?
C11 N1 Ni1 110.21(17) . . ?
C12 N1 Ni1 105.16(18) . . ?
C12 N1 C11 110.6(2) . . ?
C12 N1 C18 111.2(2) . . ?
C18 N1 Ni1 108.16(17) . . ?
C18 N1 C11 111.2(2) . . ?
C19 N3 Ni1 114.23(19) . . ?
C23 N3 Ni1 124.1(2) . . ?
C23 N3 C19 118.1(3) . . ?
C13 N2 Ni1 113.90(19) . . ?
C17 N2 Ni1 127.2(2) . . ?
C17 N2 C13 118.8(3) . . ?
C24 N4 Co1 111.00(17) . . ?
C25 N4 Co1 109.04(17) . . ?
C25 N4 C24 110.4(2) . . ?
C31 N4 Co1 105.19(18) . . ?
C31 N4 C24 110.9(2) . . ?
C31 N4 C25 110.3(2) . . ?
C26 N5 Co1 113.88(19) . . ?
C30 N5 Co1 124.3(2) . . ?
C30 N5 C26 118.4(3) . . ?
C32 N6 Co1 113.3(2) . . ?
C36 N6 Co1 127.4(2) . . ?
C36 N6 C32 119.1(3) . . ?
O3 C37 O2 126.1(3) . . ?
O3 C37 C38 116.7(3) . . ?
O2 C37 C38 117.1(3) . . ?
N6 C32 C31 116.0(3) . . ?
N6 C32 C33 121.2(3) . . ?
C33 C32 C31 122.8(3) . . ?
O4 C39 C40 117.1(3) . . ?
O5 C39 O4 125.3(3) . . ?
O5 C39 C40 117.6(3) . . ?
C6 C5 H5 118.6 . . ?
C6 C5 C4 122.8(3) . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C24 121.9(3) . . ?
C1 C6 C24 119.3(3) . . ?
N2 C13 C14 122.0(3) . . ?
N2 C13 C12 115.5(3) . . ?
C14 C13 C12 122.5(3) . . ?
O1 C1 C6 119.9(3) . . ?
O1 C1 C2 120.3(3) . . ?
C2 C1 C6 119.7(3) . . ?
N4 C24 C6 111.8(2) . . ?
N4 C24 H24A 109.3 . . ?
N4 C24 H24B 109.3 . . ?
C6 C24 H24A 109.3 . . ?
C6 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
N3 C19 C18 114.4(3) . . ?
N3 C19 C20 122.4(3) . . ?
C20 C19 C18 123.2(3) . . ?
N2 C17 H17 118.8 . . ?
N2 C17 C16 122.4(3) . . ?
C16 C17 H17 118.8 . . ?
C5 C4 C7 120.6(3) . . ?
C3 C4 C5 116.9(3) . . ?
C3 C4 C7 122.5(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 C4 122.3(3) . . ?
C2 C3 H3 118.9 . . ?
C1 C2 C11 119.3(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C11 121.2(3) . . ?
N5 C26 C25 115.7(3) . . ?
N5 C26 C27 122.0(3) . . ?
C27 C26 C25 122.3(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 H14 120.8 . . ?
N1 C11 C2 112.5(2) . . ?
N1 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
C2 C11 H11A 109.1 . . ?
C2 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N4 C25 C26 110.8(2) . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N1 C12 C13 109.5(2) . . ?
N1 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C4 C7 C8 109.2(3) . . ?
C4 C7 C9 112.4(3) . . ?
C4 C7 C10 109.1(3) . . ?
C9 C7 C8 108.8(3) . . ?
C9 C7 C10 107.8(3) . . ?
C10 C7 C8 109.5(3) . . ?
N4 C31 C32 109.4(2) . . ?
N4 C31 H31A 109.8 . . ?
N4 C31 H31B 109.8 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C17 C16 H16 120.6 . . ?
C15 C16 C17 118.9(3) . . ?
C15 C16 H16 120.6 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 H27 120.5 . . ?
N6 C36 H36 118.7 . . ?
N6 C36 C35 122.6(3) . . ?
C35 C36 H36 118.7 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
N5 C30 H30 118.4 . . ?
N5 C30 C29 123.1(3) . . ?
C29 C30 H30 118.4 . . ?
N3 C23 H23 118.7 . . ?
N3 C23 C22 122.7(3) . . ?
C22 C23 H23 118.7 . . ?
N1 C18 C19 111.9(2) . . ?
N1 C18 H18A 109.2 . . ?
N1 C18 H18B 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C36 C35 H35 120.6 . . ?
C36 C35 C34 118.8(3) . . ?
C34 C35 H35 120.6 . . ?
C30 C29 H29 120.9 . . ?
C30 C29 C28 118.2(3) . . ?
C28 C29 H29 120.9 . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.5(3) . . ?
C21 C22 H22 120.7 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.6 . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C20 C21 C22 119.5(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F3 C41 S1 111.8(2) . . ?
F1 C41 S1 111.7(2) . . ?
F1 C41 F3 106.7(3) . . ?
F1 C41 F2 107.4(3) . . ?
F2 C41 S1 111.7(2) . . ?
F2 C41 F3 107.2(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C42 C43 179.5(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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 C6 -131.7(2) . . . . ?
Ni1 O1 C1 C2 48.5(3) . . . . ?
Ni1 O4 C39 O5 1.2(5) . . . . ?
Ni1 O4 C39 C40 178.2(2) . . . . ?
Ni1 O2 C37 O3 10.6(5) . . . . ?
Ni1 O2 C37 C38 -170.6(2) . . . . ?
Ni1 N1 C11 C2 62.9(3) . . . . ?
Ni1 N1 C12 C13 -44.2(3) . . . . ?
Ni1 N1 C18 C19 -31.9(3) . . . . ?
Ni1 N3 C19 C18 -22.6(3) . . . . ?
Ni1 N3 C19 C20 158.9(2) . . . . ?
Ni1 N3 C23 C22 -158.0(2) . . . . ?
Ni1 N2 C13 C14 -175.4(2) . . . . ?
Ni1 N2 C13 C12 3.5(3) . . . . ?
Ni1 N2 C17 C16 175.1(2) . . . . ?
Co1 O1 C1 C6 50.1(3) . . . . ?
Co1 O1 C1 C2 -129.6(2) . . . . ?
Co1 O3 C37 O2 10.2(5) . . . . ?
Co1 O3 C37 C38 -168.7(2) . . . . ?
Co1 O5 C39 O4 25.5(5) . . . . ?
Co1 O5 C39 C40 -151.4(2) . . . . ?
Co1 N4 C24 C6 60.4(3) . . . . ?
Co1 N4 C25 C26 -33.0(3) . . . . ?
Co1 N4 C31 C32 -43.7(2) . . . . ?
Co1 N5 C26 C25 -20.2(3) . . . . ?
Co1 N5 C26 C27 161.2(2) . . . . ?
Co1 N5 C30 C29 -158.2(2) . . . . ?
Co1 N6 C32 C31 1.2(3) . . . . ?
Co1 N6 C32 C33 -177.1(2) . . . . ?
Co1 N6 C36 C35 175.8(2) . . . . ?
O1 C1 C2 C3 178.7(2) . . . . ?
O1 C1 C2 C11 -0.3(4) . . . . ?
O8 S1 C41 F3 177.4(2) . . . . ?
O8 S1 C41 F1 57.8(3) . . . . ?
O8 S1 C41 F2 -62.5(3) . . . . ?
N3 C19 C18 N1 37.2(3) . . . . ?
N3 C19 C20 C21 0.9(4) . . . . ?
N3 C23 C22 C21 1.6(5) . . . . ?
N2 C13 C14 C15 -0.6(4) . . . . ?
N2 C13 C12 N1 28.5(3) . . . . ?
N2 C17 C16 C15 0.3(4) . . . . ?
O6 S1 C41 F3 57.6(3) . . . . ?
O6 S1 C41 F1 -61.9(3) . . . . ?
O6 S1 C41 F2 177.7(2) . . . . ?
N5 C26 C25 N4 36.2(3) . . . . ?
N5 C26 C27 C28 -1.4(4) . . . . ?
N5 C30 C29 C28 0.0(5) . . . . ?
O7 S1 C41 F3 -63.4(3) . . . . ?
O7 S1 C41 F1 177.1(2) . . . . ?
O7 S1 C41 F2 56.7(3) . . . . ?
N6 C32 C31 N4 29.8(3) . . . . ?
N6 C32 C33 C34 1.3(4) . . . . ?
N6 C36 C35 C34 0.0(5) . . . . ?
C32 N6 C36 C35 0.6(4) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C5 C6 C1 O1 -178.2(2) . . . . ?
C5 C6 C1 C2 1.6(4) . . . . ?
C5 C6 C24 N4 117.1(3) . . . . ?
C5 C4 C3 C2 2.3(4) . . . . ?
C5 C4 C7 C8 59.0(4) . . . . ?
C5 C4 C7 C9 179.8(3) . . . . ?
C5 C4 C7 C10 -60.7(4) . . . . ?
C6 C5 C4 C3 -1.8(4) . . . . ?
C6 C5 C4 C7 177.5(3) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C6 C1 C2 C11 180.0(2) . . . . ?
C13 N2 C17 C16 -1.3(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C1 C6 C24 N4 -63.0(3) . . . . ?
C1 C2 C11 N1 -61.6(3) . . . . ?
C24 N4 C25 C26 89.2(3) . . . . ?
C24 N4 C31 C32 -163.8(2) . . . . ?
C24 C6 C1 O1 1.9(4) . . . . ?
C24 C6 C1 C2 -178.3(2) . . . . ?
C19 N3 C23 C22 -0.7(4) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C17 N2 C13 C14 1.5(4) . . . . ?
C17 N2 C13 C12 -179.6(3) . . . . ?
C17 C16 C15 C14 0.6(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 C24 179.8(3) . . . . ?
C4 C3 C2 C1 -0.9(4) . . . . ?
C4 C3 C2 C11 178.0(3) . . . . ?
C3 C4 C7 C8 -121.7(3) . . . . ?
C3 C4 C7 C9 -0.9(4) . . . . ?
C3 C4 C7 C10 118.6(3) . . . . ?
C3 C2 C11 N1 119.5(3) . . . . ?
C26 N5 C30 C29 -0.5(4) . . . . ?
C26 C27 C28 C29 0.9(5) . . . . ?
C14 C13 C12 N1 -152.6(3) . . . . ?
C11 N1 C12 C13 -163.2(2) . . . . ?
C11 N1 C18 C19 89.3(3) . . . . ?
C25 N4 C24 C6 -60.6(3) . . . . ?
C25 N4 C31 C32 73.7(3) . . . . ?
C25 C26 C27 C28 -179.9(3) . . . . ?
C12 N1 C11 C2 178.8(2) . . . . ?
C12 N1 C18 C19 -146.9(2) . . . . ?
C12 C13 C14 C15 -179.4(3) . . . . ?
C7 C4 C3 C2 -177.0(3) . . . . ?
C31 N4 C24 C6 177.0(2) . . . . ?
C31 N4 C25 C26 -148.0(2) . . . . ?
C31 C32 C33 C34 -176.9(3) . . . . ?
C27 C26 C25 N4 -145.2(3) . . . . ?
C36 N6 C32 C31 177.1(3) . . . . ?
C36 N6 C32 C33 -1.3(4) . . . . ?
C36 C35 C34 C33 0.0(5) . . . . ?
C33 C32 C31 N4 -151.9(3) . . . . ?
C30 N5 C26 C25 179.8(2) . . . . ?
C30 N5 C26 C27 1.2(4) . . . . ?
C30 C29 C28 C27 -0.2(5) . . . . ?
C23 N3 C19 C18 177.9(2) . . . . ?
C23 N3 C19 C20 -0.5(4) . . . . ?
C23 C22 C21 C20 -1.2(5) . . . . ?
C18 N1 C11 C2 -57.0(3) . . . . ?
C18 N1 C12 C13 72.7(3) . . . . ?
C18 C19 C20 C21 -177.5(3) . . . . ?
C20 C19 C18 N1 -144.3(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.023
_oxdiff_exptl_absorpt_empirical_full_min 0.589
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cp142
_database_code_depnum_ccdc_archive 'CCDC 2455270'
loop_
_audit_author_name
_audit_author_address
'Joshua Buss'
;University of Michigan
United States of America
;
_audit_update_record             
;
2025-05-29 deposited with the CCDC.	2025-07-07 downloaded from the CCDC.
;
_audit_creation_date             2025-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H45 Cu N7 Ni O3, 2(C F3 O3 S)'
_chemical_formula_sum            'C42 H45 Cu F6 N7 Ni O9 S2'
_chemical_formula_weight         1092.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H53CuF3N6NiO8S
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'
Cu Cu -1.9646 0.5888 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.31330(10)
_cell_length_b                   21.67310(10)
_cell_length_c                   16.49550(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.1000(10)
_cell_angle_gamma                90
_cell_volume                     4732.67(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46651
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      69.2770
_cell_measurement_theta_min      3.3590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            70462
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.434
_diffrn_reflns_theta_min         3.379
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    1.00    --  -20.00   0.00-180.00  180
  2  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  3  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  4  ω    -25.00  43.00   1.00    1.00    --  -20.00  36.00 120.00   68
  5  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00-180.00   45
  6  ω   -173.00-128.00   1.00    3.00    --  -92.00 -36.00 120.00   45
  7  ω   -133.00 -88.00   1.00    3.00    --  -92.00 -36.00 -60.00   45
  8  ω   -104.00 -59.00   1.00    3.00    --  -92.00  36.00  60.00   45
  9  ω   -122.00 -77.00   1.00    3.00    --  -92.00 -72.00  60.00   45
 10  ω   -174.00 -78.00   1.00    3.00    --  -92.00 -72.00-120.00   96
 11  ω    -93.00 -35.00   1.00    3.00    --  -92.00  36.00-120.00   58
 12  ω   -176.00 -77.00   1.00    3.00    --  -92.00 -72.00 -60.00   99
 13  ω   -147.00 -75.00   1.00    3.00    --  -92.00 -72.00-180.00   72
 14  ω   -176.00 -77.00   1.00    3.00    --  -92.00 -72.00 120.00   99
 15  ω   -177.00-116.00   1.00    3.00    --  -92.00 -36.00  60.00   61
 16  ω    -87.00  -9.00   1.00    3.00    --  -92.00  36.00 -60.00   78
 17  ω   -102.00 -14.00   1.00    3.00    --  -92.00  36.00   0.00   88
 18  ω   -102.00 -21.00   1.00    3.00    --  -92.00  72.00 120.00   81
 19  ω   -175.00-104.00   1.00    3.00    --  -92.00 -36.00   0.00   71
 20  ω   -104.00 -52.00   1.00    3.00    --  -92.00  72.00  60.00   52
 21  ω   -109.00 -14.00   1.00    3.00    --  -92.00  72.00-120.00   95
 22  ω   -105.00 -24.00   1.00    3.00    --  -92.00  36.00-120.00   81
 23  ω   -105.00  -2.00   1.00    3.00    --  -92.00  36.00-180.00  103
 24  ω   -106.00  -2.00   1.00    3.00    --  -92.00  72.00 -60.00  104
 25  ω   -106.00  -2.00   1.00    3.00    --  -92.00  72.00 -60.00  104
 26  ω   -107.00 -29.00   1.00    3.00    --  -92.00  72.00   0.00   78
 27  ω   -117.00 -72.00   1.00    3.00    --  -92.00  72.00 180.00   45
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0855008000
_diffrn_orient_matrix_UB_12      -0.0165648000
_diffrn_orient_matrix_UB_13      0.0521954000
_diffrn_orient_matrix_UB_21      0.0530575000
_diffrn_orient_matrix_UB_22      -0.0614986000
_diffrn_orient_matrix_UB_23      0.0241124000
_diffrn_orient_matrix_UB_31      0.0584920000
_diffrn_orient_matrix_UB_32      0.0315741000
_diffrn_orient_matrix_UB_33      0.0742413000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8567
_reflns_number_total             8802
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.689
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00088(5)
_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   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.047
_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)+(0.0560P)²+5.9387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C18(H18A,H18B), C24(H24A,H24B), C25(H25A,
 H25B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34),
  C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.96914(2) 0.74520(2) 0.22728(2) 0.01886(10) Uani 1 1 d . . . . .
Ni1 Ni 1.06359(3) 0.81455(2) 0.40788(2) 0.01720(10) Uani 1 1 d . . . . .
O1 O 0.98652(11) 0.74613(6) 0.34520(9) 0.0189(3) Uani 1 1 d . . . . .
O2 O 0.97713(11) 0.87855(6) 0.33844(9) 0.0217(3) Uani 1 1 d . . . . .
O3 O 0.94804(13) 0.83330(7) 0.21538(9) 0.0257(3) Uani 1 1 d . . . . .
N1 N 0.96211(13) 0.81373(8) 0.49674(10) 0.0190(4) Uani 1 1 d . . . . .
N2 N 1.11765(14) 0.88876(8) 0.47759(11) 0.0213(4) Uani 1 1 d . . . . .
N3 N 1.13461(14) 0.74631(8) 0.48299(11) 0.0215(4) Uani 1 1 d . . . . .
N4 N 0.99371(13) 0.65104(8) 0.22381(10) 0.0193(3) Uani 1 1 d . . . . .
N5 N 0.80970(14) 0.71412(8) 0.21753(11) 0.0219(4) Uani 1 1 d . . . . .
N6 N 1.01430(14) 0.74039(8) 0.11535(11) 0.0222(4) Uani 1 1 d . . . . .
N7 N 1.17480(14) 0.81439(8) 0.32865(12) 0.0249(4) Uani 1 1 d . . . . .
C1 C 0.93961(15) 0.70204(9) 0.38529(12) 0.0186(4) Uani 1 1 d . . . . .
C2 C 0.87697(15) 0.71816(9) 0.44450(12) 0.0194(4) Uani 1 1 d . . . . .
C3 C 0.82803(16) 0.67156(10) 0.48396(13) 0.0220(4) Uani 1 1 d . . . . .
H3 H 0.785269 0.682794 0.524122 0.026 Uiso 1 1 calc R U . . .
C4 C 0.83983(16) 0.60934(10) 0.46640(13) 0.0224(4) Uani 1 1 d . . . . .
C5 C 0.90462(16) 0.59461(10) 0.40791(13) 0.0218(4) Uani 1 1 d . . . . .
H5 H 0.914948 0.552456 0.395350 0.026 Uiso 1 1 calc R U . . .
C6 C 0.95432(16) 0.63962(9) 0.36763(12) 0.0194(4) Uani 1 1 d . . . . .
C7 C 0.78354(18) 0.55761(10) 0.50662(14) 0.0273(5) Uani 1 1 d . . . . .
C8 C 0.7163(2) 0.58183(12) 0.56884(18) 0.0416(6) Uani 1 1 d . . . . .
H8A H 0.677751 0.547586 0.588990 0.062 Uiso 1 1 calc R U . . .
H8B H 0.669493 0.612688 0.542986 0.062 Uiso 1 1 calc R U . . .
H8C H 0.758315 0.600781 0.614529 0.062 Uiso 1 1 calc R U . . .
C9 C 0.86068(19) 0.51245(11) 0.54971(15) 0.0328(5) Uani 1 1 d . . . . .
H9A H 0.824934 0.479541 0.575579 0.049 Uiso 1 1 calc R U . . .
H9B H 0.904760 0.534577 0.591340 0.049 Uiso 1 1 calc R U . . .
H9C H 0.901514 0.494436 0.509675 0.049 Uiso 1 1 calc R U . . .
C10 C 0.71566(19) 0.52339(11) 0.44007(16) 0.0326(5) Uani 1 1 d . . . . .
H10A H 0.756694 0.508462 0.398200 0.049 Uiso 1 1 calc R U . . .
H10B H 0.663658 0.551595 0.415240 0.049 Uiso 1 1 calc R U . . .
H10C H 0.683336 0.488300 0.464328 0.049 Uiso 1 1 calc R U . . .
C11 C 0.86380(16) 0.78528(9) 0.46508(13) 0.0205(4) Uani 1 1 d . . . . .
H11A H 0.835126 0.807727 0.415689 0.025 Uiso 1 1 calc R U . . .
H11B H 0.815702 0.788948 0.506661 0.025 Uiso 1 1 calc R U . . .
C12 C 0.94869(17) 0.87961(9) 0.51742(13) 0.0222(4) Uani 1 1 d . . . . .
H12A H 0.918608 0.882895 0.569620 0.027 Uiso 1 1 calc R U . . .
H12B H 0.902383 0.899674 0.474390 0.027 Uiso 1 1 calc R U . . .
C13 C 1.05014(17) 0.91150(9) 0.52467(13) 0.0216(4) Uani 1 1 d . . . . .
C14 C 1.07262(18) 0.96171(10) 0.57555(13) 0.0261(5) Uani 1 1 d . . . . .
H14 H 1.024013 0.976975 0.608700 0.031 Uiso 1 1 calc R U . . .
C15 C 1.16648(19) 0.98931(10) 0.57752(14) 0.0285(5) Uani 1 1 d . . . . .
H15 H 1.183223 1.023558 0.612292 0.034 Uiso 1 1 calc R U . . .
C16 C 1.23583(18) 0.96645(11) 0.52818(14) 0.0288(5) Uani 1 1 d . . . . .
H16 H 1.300446 0.984998 0.527874 0.035 Uiso 1 1 calc R U . . .
C17 C 1.20870(17) 0.91593(10) 0.47936(14) 0.0255(5) Uani 1 1 d . . . . .
H17 H 1.256205 0.899829 0.445807 0.031 Uiso 1 1 calc R U . . .
C18 C 1.00989(17) 0.77986(10) 0.56943(12) 0.0222(4) Uani 1 1 d . . . . .
H18A H 0.956660 0.759663 0.597616 0.027 Uiso 1 1 calc R U . . .
H18B H 1.045786 0.809576 0.607823 0.027 Uiso 1 1 calc R U . . .
C19 C 1.08336(16) 0.73179(10) 0.54626(13) 0.0216(4) Uani 1 1 d . . . . .
C20 C 1.10044(19) 0.67770(10) 0.59014(14) 0.0281(5) Uani 1 1 d . . . . .
H20 H 1.061986 0.668217 0.633843 0.034 Uiso 1 1 calc R U . . .
C21 C 1.1745(2) 0.63763(11) 0.56929(15) 0.0327(5) Uani 1 1 d . . . . .
H21 H 1.187975 0.600356 0.598761 0.039 Uiso 1 1 calc R U . . .
C22 C 1.22872(18) 0.65260(11) 0.50499(15) 0.0307(5) Uani 1 1 d . . . . .
H22 H 1.280491 0.626079 0.490027 0.037 Uiso 1 1 calc R U . . .
C23 C 1.20615(17) 0.70689(10) 0.46289(14) 0.0264(5) Uani 1 1 d . . . . .
H23 H 1.242498 0.716755 0.418065 0.032 Uiso 1 1 calc R U . . .
C24 C 1.02609(16) 0.62393(9) 0.30603(13) 0.0213(4) Uani 1 1 d . . . . .
H24A H 1.094271 0.639494 0.325656 0.026 Uiso 1 1 calc R U . . .
H24B H 1.030417 0.578509 0.301007 0.026 Uiso 1 1 calc R U . . .
C25 C 0.89801(16) 0.62188(10) 0.18716(13) 0.0217(4) Uani 1 1 d . . . . .
H25A H 0.898438 0.577532 0.201556 0.026 Uiso 1 1 calc R U . . .
H25B H 0.893720 0.625185 0.127032 0.026 Uiso 1 1 calc R U . . .
C26 C 0.80706(16) 0.65228(10) 0.21682(12) 0.0217(4) Uani 1 1 d . . . . .
C27 C 0.72742(17) 0.61857(11) 0.24137(14) 0.0261(5) Uani 1 1 d . . . . .
H27 H 0.728802 0.574749 0.241031 0.031 Uiso 1 1 calc R U . . .
C28 C 0.64576(17) 0.64998(12) 0.26643(14) 0.0308(5) Uani 1 1 d . . . . .
H28 H 0.590079 0.628069 0.283811 0.037 Uiso 1 1 calc R U . . .
C29 C 0.64641(17) 0.71398(12) 0.26578(14) 0.0297(5) Uani 1 1 d . . . . .
H29 H 0.590352 0.736576 0.281243 0.036 Uiso 1 1 calc R U . . .
C30 C 0.72995(17) 0.74437(11) 0.24227(13) 0.0263(5) Uani 1 1 d . . . . .
H30 H 0.731146 0.788186 0.243605 0.032 Uiso 1 1 calc R U . . .
C31 C 1.07442(16) 0.64233(10) 0.16940(13) 0.0227(4) Uani 1 1 d . . . . .
H31A H 1.072295 0.599536 0.148305 0.027 Uiso 1 1 calc R U . . .
H31B H 1.141269 0.649106 0.200524 0.027 Uiso 1 1 calc R U . . .
C32 C 1.06011(16) 0.68700(10) 0.09934(13) 0.0224(4) Uani 1 1 d . . . . .
C33 C 1.09441(18) 0.67582(11) 0.02448(14) 0.0285(5) Uani 1 1 d . . . . .
H33 H 1.126670 0.637934 0.014277 0.034 Uiso 1 1 calc R U . . .
C34 C 1.0810(2) 0.72071(12) -0.03533(15) 0.0340(5) Uani 1 1 d . . . . .
H34 H 1.104576 0.714119 -0.086995 0.041 Uiso 1 1 calc R U . . .
C35 C 1.0328(2) 0.77536(12) -0.01928(15) 0.0324(5) Uani 1 1 d . . . . .
H35 H 1.022196 0.806460 -0.059870 0.039 Uiso 1 1 calc R U . . .
C36 C 1.00052(18) 0.78382(11) 0.05685(14) 0.0264(5) Uani 1 1 d . . . . .
H36 H 0.967705 0.821278 0.068208 0.032 Uiso 1 1 calc R U . . .
C37 C 0.94447(16) 0.87799(9) 0.26443(13) 0.0209(4) Uani 1 1 d . . . . .
C38 C 0.89390(18) 0.93559(10) 0.22803(14) 0.0276(5) Uani 1 1 d . . . . .
H38A H 0.821785 0.934532 0.235203 0.041 Uiso 1 1 calc R U . . .
H38B H 0.902194 0.937545 0.169764 0.041 Uiso 1 1 calc R U . . .
H38C H 0.924940 0.972028 0.255538 0.041 Uiso 1 1 calc R U . . .
C39 C 1.23770(19) 0.80775(11) 0.28781(15) 0.0306(5) Uani 1 1 d . . . . .
C40 C 1.3202(3) 0.79891(16) 0.2369(2) 0.0558(9) Uani 1 1 d . . . . .
H40A H 1.295177 0.806021 0.179641 0.084 Uiso 1 1 calc R U . . .
H40B H 1.345948 0.756647 0.243524 0.084 Uiso 1 1 calc R U . . .
H40C H 1.374687 0.828141 0.253513 0.084 Uiso 1 1 calc R U . . .
S1 S 1.36534(5) 0.62422(4) 0.27910(4) 0.04024(17) Uani 1 1 d . . . . .
F1 F 1.26676(12) 0.56001(8) 0.16079(9) 0.0441(4) Uani 1 1 d . . . . .
F2 F 1.25910(16) 0.52313(11) 0.27981(12) 0.0685(6) Uani 1 1 d . . . . .
F3 F 1.39584(15) 0.51397(10) 0.22126(16) 0.0706(6) Uani 1 1 d . . . . .
O4 O 1.41367(14) 0.65238(10) 0.21474(12) 0.0432(5) Uani 1 1 d . . . . .
O5 O 1.43108(17) 0.60508(13) 0.34945(13) 0.0623(7) Uani 1 1 d . . . . .
O6 O 1.27417(14) 0.65614(12) 0.29681(13) 0.0549(6) Uani 1 1 d . . . . .
C41 C 1.3194(2) 0.55099(14) 0.23385(18) 0.0417(6) Uani 1 1 d . . . . .
S2 S 0.90623(5) 0.41468(3) 0.19008(3) 0.02901(14) Uani 1 1 d . . . . .
F4 F 0.98868(13) 0.49589(7) 0.09819(10) 0.0440(4) Uani 1 1 d . . . . .
F5 F 1.05348(11) 0.40504(7) 0.09644(11) 0.0428(4) Uani 1 1 d . . . . .
F6 F 1.08721(14) 0.46371(9) 0.20060(12) 0.0600(5) Uani 1 1 d . . . . .
O7 O 0.83293(13) 0.40419(8) 0.12111(11) 0.0337(4) Uani 1 1 d . . . . .
O8 O 0.88063(17) 0.46304(9) 0.24436(12) 0.0476(5) Uani 1 1 d . . . . .
O9 O 0.94788(16) 0.35914(9) 0.22846(11) 0.0423(4) Uani 1 1 d . . . . .
C42 C 1.01433(19) 0.44617(11) 0.14429(16) 0.0325(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cu1 O1 1.9344(14) . ?
Cu1 O3 1.9369(15) . ?
Cu1 N4 2.0685(17) . ?
Cu1 N5 2.2165(19) . ?
Cu1 N6 2.0043(18) . ?
Ni1 O1 2.0238(14) . ?
Ni1 O2 2.0690(15) . ?
Ni1 N1 2.0965(18) . ?
Ni1 N2 2.0617(18) . ?
Ni1 N3 2.0899(18) . ?
Ni1 N7 2.076(2) . ?
O1 C1 1.352(2) . ?
O2 C37 1.252(3) . ?
O3 C37 1.266(3) . ?
N1 C11 1.490(3) . ?
N1 C12 1.483(2) . ?
N1 C18 1.490(3) . ?
N2 C13 1.342(3) . ?
N2 C17 1.345(3) . ?
N3 C19 1.344(3) . ?
N3 C23 1.347(3) . ?
N4 C24 1.499(3) . ?
N4 C25 1.491(3) . ?
N4 C31 1.483(3) . ?
N5 C26 1.341(3) . ?
N5 C30 1.348(3) . ?
N6 C32 1.347(3) . ?
N6 C36 1.346(3) . ?
N7 C39 1.138(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.402(3) . ?
C2 C3 1.399(3) . ?
C2 C11 1.508(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C4 C5 1.398(3) . ?
C4 C7 1.538(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 C24 1.506(3) . ?
C7 C8 1.525(3) . ?
C7 C9 1.537(3) . ?
C7 C10 1.537(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.511(3) . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.506(3) . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.505(3) . ?
C26 C27 1.383(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.504(3) . ?
C32 C33 1.383(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.512(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.464(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
S1 O4 1.435(2) . ?
S1 O5 1.438(2) . ?
S1 O6 1.453(2) . ?
S1 C41 1.831(3) . ?
F1 C41 1.342(3) . ?
F2 C41 1.309(3) . ?
F3 C41 1.330(3) . ?
S2 O7 1.4361(19) . ?
S2 O8 1.4428(19) . ?
S2 O9 1.4431(19) . ?
S2 C42 1.827(3) . ?
F4 C42 1.342(3) . ?
F5 C42 1.333(3) . ?
F6 C42 1.326(3) . ?

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 Cu1 O3 95.30(6) . . ?
O1 Cu1 N4 92.05(6) . . ?
O1 Cu1 N5 95.02(6) . . ?
O1 Cu1 N6 155.69(7) . . ?
O3 Cu1 N4 172.48(7) . . ?
O3 Cu1 N5 99.49(7) . . ?
O3 Cu1 N6 90.71(7) . . ?
N4 Cu1 N5 81.44(7) . . ?
N6 Cu1 N4 81.92(7) . . ?
N6 Cu1 N5 107.22(7) . . ?
O1 Ni1 O2 89.22(6) . . ?
O1 Ni1 N1 91.24(6) . . ?
O1 Ni1 N2 169.91(7) . . ?
O1 Ni1 N3 87.54(6) . . ?
O1 Ni1 N7 91.94(7) . . ?
O2 Ni1 N1 91.77(6) . . ?
O2 Ni1 N3 173.07(7) . . ?
O2 Ni1 N7 92.56(7) . . ?
N2 Ni1 O2 85.79(6) . . ?
N2 Ni1 N1 80.18(7) . . ?
N2 Ni1 N3 96.45(7) . . ?
N2 Ni1 N7 97.03(7) . . ?
N3 Ni1 N1 82.18(7) . . ?
N7 Ni1 N1 174.67(7) . . ?
N7 Ni1 N3 93.67(7) . . ?
Cu1 O1 Ni1 121.42(7) . . ?
C1 O1 Cu1 118.19(12) . . ?
C1 O1 Ni1 120.22(12) . . ?
C37 O2 Ni1 130.44(14) . . ?
C37 O3 Cu1 134.76(14) . . ?
C11 N1 Ni1 111.45(12) . . ?
C12 N1 Ni1 104.77(12) . . ?
C12 N1 C11 110.86(16) . . ?
C12 N1 C18 109.93(16) . . ?
C18 N1 Ni1 108.37(13) . . ?
C18 N1 C11 111.24(16) . . ?
C13 N2 Ni1 113.17(14) . . ?
C13 N2 C17 118.94(19) . . ?
C17 N2 Ni1 127.88(15) . . ?
C19 N3 Ni1 113.02(14) . . ?
C19 N3 C23 118.27(19) . . ?
C23 N3 Ni1 126.16(16) . . ?
C24 N4 Cu1 113.14(12) . . ?
C25 N4 Cu1 107.37(12) . . ?
C25 N4 C24 110.60(16) . . ?
C31 N4 Cu1 105.61(13) . . ?
C31 N4 C24 109.90(16) . . ?
C31 N4 C25 110.08(16) . . ?
C26 N5 Cu1 109.18(14) . . ?
C26 N5 C30 117.9(2) . . ?
C30 N5 Cu1 127.55(15) . . ?
C32 N6 Cu1 114.30(14) . . ?
C36 N6 Cu1 126.34(15) . . ?
C36 N6 C32 119.34(19) . . ?
C39 N7 Ni1 172.45(19) . . ?
O1 C1 C2 120.49(18) . . ?
O1 C1 C6 119.89(18) . . ?
C2 C1 C6 119.62(19) . . ?
C1 C2 C3 119.19(19) . . ?
C1 C2 C11 119.45(18) . . ?
C3 C2 C11 121.36(19) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(2) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 117.16(19) . . ?
C3 C4 C7 123.1(2) . . ?
C5 C4 C7 119.75(19) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.06(19) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C24 118.09(18) . . ?
C5 C6 C1 119.66(19) . . ?
C5 C6 C24 122.24(19) . . ?
C8 C7 C4 112.80(19) . . ?
C8 C7 C9 108.6(2) . . ?
C8 C7 C10 107.7(2) . . ?
C9 C7 C4 109.36(19) . . ?
C10 C7 C4 108.68(19) . . ?
C10 C7 C9 109.65(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C2 111.05(16) . . ?
N1 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C2 C11 H11A 109.4 . . ?
C2 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N1 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
N1 C12 C13 109.28(17) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
N2 C13 C12 115.73(18) . . ?
N2 C13 C14 121.5(2) . . ?
C14 C13 C12 122.7(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 H16 120.8 . . ?
N2 C17 C16 122.5(2) . . ?
N2 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
N1 C18 H18A 109.3 . . ?
N1 C18 H18B 109.3 . . ?
N1 C18 C19 111.72(17) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
N3 C19 C18 115.62(18) . . ?
N3 C19 C20 122.4(2) . . ?
C20 C19 C18 121.9(2) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.9(2) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.1(2) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(2) . . ?
C23 C22 H22 120.6 . . ?
N3 C23 C22 122.5(2) . . ?
N3 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
N4 C24 C6 112.32(16) . . ?
N4 C24 H24A 109.1 . . ?
N4 C24 H24B 109.1 . . ?
C6 C24 H24A 109.1 . . ?
C6 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
N4 C25 H25A 109.3 . . ?
N4 C25 H25B 109.3 . . ?
N4 C25 C26 111.40(16) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
N5 C26 C25 114.77(19) . . ?
N5 C26 C27 123.1(2) . . ?
C27 C26 C25 122.2(2) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.6(2) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(2) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(2) . . ?
C30 C29 H29 120.5 . . ?
N5 C30 C29 122.4(2) . . ?
N5 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
N4 C31 H31A 109.7 . . ?
N4 C31 H31B 109.7 . . ?
N4 C31 C32 110.01(17) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
N6 C32 C31 115.17(18) . . ?
N6 C32 C33 121.7(2) . . ?
C33 C32 C31 123.1(2) . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 118.9(2) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.5(2) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.8(2) . . ?
C36 C35 H35 120.6 . . ?
N6 C36 C35 121.8(2) . . ?
N6 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
O2 C37 O3 126.72(19) . . ?
O2 C37 C38 118.24(18) . . ?
O3 C37 C38 115.03(19) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C39 C40 178.7(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 S1 O5 115.94(13) . . ?
O4 S1 O6 113.33(14) . . ?
O4 S1 C41 102.93(13) . . ?
O5 S1 O6 115.13(14) . . ?
O5 S1 C41 103.13(15) . . ?
O6 S1 C41 104.14(13) . . ?
F1 C41 S1 111.1(2) . . ?
F2 C41 S1 111.3(2) . . ?
F2 C41 F1 107.1(2) . . ?
F2 C41 F3 109.8(3) . . ?
F3 C41 S1 111.0(2) . . ?
F3 C41 F1 106.4(2) . . ?
O7 S2 O8 114.91(12) . . ?
O7 S2 O9 114.37(11) . . ?
O7 S2 C42 103.32(11) . . ?
O8 S2 O9 116.03(12) . . ?
O8 S2 C42 103.50(12) . . ?
O9 S2 C42 102.13(12) . . ?
F4 C42 S2 111.72(18) . . ?
F5 C42 S2 111.69(16) . . ?
F5 C42 F4 107.1(2) . . ?
F6 C42 S2 111.56(18) . . ?
F6 C42 F4 106.9(2) . . ?
F6 C42 F5 107.7(2) . . ?

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
Cu1 O1 C1 C2 -126.39(17) . . . . ?
Cu1 O1 C1 C6 53.9(2) . . . . ?
Cu1 O3 C37 O2 17.8(4) . . . . ?
Cu1 O3 C37 C38 -161.43(16) . . . . ?
Cu1 N4 C24 C6 53.6(2) . . . . ?
Cu1 N4 C25 C26 -39.60(19) . . . . ?
Cu1 N4 C31 C32 -37.98(19) . . . . ?
Cu1 N5 C26 C25 -24.8(2) . . . . ?
Cu1 N5 C26 C27 155.11(17) . . . . ?
Cu1 N5 C30 C29 -151.85(17) . . . . ?
Cu1 N6 C32 C31 -3.3(2) . . . . ?
Cu1 N6 C32 C33 178.98(17) . . . . ?
Cu1 N6 C36 C35 -178.56(18) . . . . ?
Ni1 O1 C1 C2 49.0(2) . . . . ?
Ni1 O1 C1 C6 -130.65(16) . . . . ?
Ni1 O2 C37 O3 8.5(3) . . . . ?
Ni1 O2 C37 C38 -172.30(14) . . . . ?
Ni1 N1 C11 C2 64.10(18) . . . . ?
Ni1 N1 C12 C13 -42.78(18) . . . . ?
Ni1 N1 C18 C19 -28.8(2) . . . . ?
Ni1 N2 C13 C12 -0.6(2) . . . . ?
Ni1 N2 C13 C14 -179.66(16) . . . . ?
Ni1 N2 C17 C16 178.96(16) . . . . ?
Ni1 N3 C19 C18 -21.3(2) . . . . ?
Ni1 N3 C19 C20 161.98(17) . . . . ?
Ni1 N3 C23 C22 -160.85(17) . . . . ?
O1 C1 C2 C3 178.89(18) . . . . ?
O1 C1 C2 C11 -1.5(3) . . . . ?
O1 C1 C6 C5 -178.88(18) . . . . ?
O1 C1 C6 C24 2.4(3) . . . . ?
N1 C12 C13 N2 30.3(2) . . . . ?
N1 C12 C13 C14 -150.65(19) . . . . ?
N1 C18 C19 N3 34.3(3) . . . . ?
N1 C18 C19 C20 -148.9(2) . . . . ?
N2 C13 C14 C15 0.4(3) . . . . ?
N3 C19 C20 C21 1.4(3) . . . . ?
N4 C25 C26 N5 44.7(2) . . . . ?
N4 C25 C26 C27 -135.2(2) . . . . ?
N4 C31 C32 N6 28.8(3) . . . . ?
N4 C31 C32 C33 -153.6(2) . . . . ?
N5 C26 C27 C28 1.2(3) . . . . ?
N6 C32 C33 C34 -0.1(3) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C11 N1 -60.8(2) . . . . ?
C1 C6 C24 N4 -60.5(2) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
C2 C1 C6 C24 -177.32(18) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 C7 -177.5(2) . . . . ?
C3 C2 C11 N1 118.8(2) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C3 C4 C7 C8 -1.5(3) . . . . ?
C3 C4 C7 C9 -122.5(2) . . . . ?
C3 C4 C7 C10 117.8(2) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C24 178.51(19) . . . . ?
C5 C4 C7 C8 180.0(2) . . . . ?
C5 C4 C7 C9 59.0(3) . . . . ?
C5 C4 C7 C10 -60.7(3) . . . . ?
C5 C6 C24 N4 120.8(2) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C6 C1 C2 C11 178.19(18) . . . . ?
C7 C4 C5 C6 177.58(19) . . . . ?
C11 N1 C12 C13 -163.13(17) . . . . ?
C11 N1 C18 C19 94.0(2) . . . . ?
C11 C2 C3 C4 -179.4(2) . . . . ?
C12 N1 C11 C2 -179.62(17) . . . . ?
C12 N1 C18 C19 -142.79(18) . . . . ?
C12 C13 C14 C15 -178.6(2) . . . . ?
C13 N2 C17 C16 0.2(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C16 C17 N2 0.6(3) . . . . ?
C17 N2 C13 C12 178.30(18) . . . . ?
C17 N2 C13 C14 -0.8(3) . . . . ?
C18 N1 C11 C2 -57.0(2) . . . . ?
C18 N1 C12 C13 73.5(2) . . . . ?
C18 C19 C20 C21 -175.1(2) . . . . ?
C19 N3 C23 C22 -0.3(3) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 N3 1.2(3) . . . . ?
C23 N3 C19 C18 175.71(19) . . . . ?
C23 N3 C19 C20 -1.1(3) . . . . ?
C24 N4 C25 C26 84.3(2) . . . . ?
C24 N4 C31 C32 -160.32(17) . . . . ?
C25 N4 C24 C6 -66.9(2) . . . . ?
C25 N4 C31 C32 77.6(2) . . . . ?
C25 C26 C27 C28 -178.8(2) . . . . ?
C26 N5 C30 C29 -0.7(3) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C30 -1.8(3) . . . . ?
C28 C29 C30 N5 2.1(3) . . . . ?
C30 N5 C26 C25 179.03(18) . . . . ?
C30 N5 C26 C27 -1.0(3) . . . . ?
C31 N4 C24 C6 171.41(17) . . . . ?
C31 N4 C25 C26 -154.09(17) . . . . ?
C31 C32 C33 C34 -177.6(2) . . . . ?
C32 N6 C36 C35 -0.5(3) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C34 C35 C36 N6 -0.2(4) . . . . ?
C36 N6 C32 C31 178.38(19) . . . . ?
C36 N6 C32 C33 0.7(3) . . . . ?
O4 S1 C41 F1 -50.8(2) . . . . ?
O4 S1 C41 F2 -170.0(2) . . . . ?
O4 S1 C41 F3 67.4(2) . . . . ?
O5 S1 C41 F1 -171.78(19) . . . . ?
O5 S1 C41 F2 69.0(2) . . . . ?
O5 S1 C41 F3 -53.6(2) . . . . ?
O6 S1 C41 F1 67.7(2) . . . . ?
O6 S1 C41 F2 -51.5(2) . . . . ?
O6 S1 C41 F3 -174.1(2) . . . . ?
O7 S2 C42 F4 55.06(19) . . . . ?
O7 S2 C42 F5 -64.8(2) . . . . ?
O7 S2 C42 F6 174.61(18) . . . . ?
O8 S2 C42 F4 -65.1(2) . . . . ?
O8 S2 C42 F5 175.04(18) . . . . ?
O8 S2 C42 F6 54.5(2) . . . . ?
O9 S2 C42 F4 174.05(17) . . . . ?
O9 S2 C42 F5 54.2(2) . . . . ?
O9 S2 C42 F6 -66.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.108
_oxdiff_exptl_absorpt_empirical_full_min 0.658
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hll3157
_database_code_depnum_ccdc_archive 'CCDC 2455272'
loop_
_audit_author_name
_audit_author_address
'Joshua Buss'
;University of Michigan
United States of America
;
_audit_update_record             
;
2025-05-29 deposited with the CCDC.	2025-07-07 downloaded from the CCDC.
;
_audit_creation_date             2025-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H45 N6 Ni2 O5, C32 H12 B F24, 0.75[C4H10O]'
_chemical_formula_sum            'C75 H64.50 B F24 N6 Ni2 O5.75'
_chemical_formula_weight         1726.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         C72H57BF24N6Ni2O5
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9520(2)
_cell_length_b                   17.1844(3)
_cell_length_c                   35.8757(4)
_cell_angle_alpha                80.2090(10)
_cell_angle_beta                 80.1190(10)
_cell_angle_gamma                75.3510(10)
_cell_volume                     7543.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36757
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      69.3270
_cell_measurement_theta_min      2.6710
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3518
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            112794
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.569
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    1.00    --  -20.00   0.00-180.00  180
  2  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  3  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  4  ω    -25.00  43.00   1.00    1.00    --  -20.00  36.00 120.00   68
  5  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00-180.00   45
  6  ω   -173.00-128.00   1.00    3.00    --  -92.00 -36.00 120.00   45
  7  ω   -133.00 -88.00   1.00    3.00    --  -92.00 -36.00 -60.00   45
  8  ω   -104.00 -59.00   1.00    3.00    --  -92.00  36.00  60.00   45
  9  ω   -122.00 -77.00   1.00    3.00    --  -92.00 -72.00  60.00   45
 10  ω   -174.00 -78.00   1.00    3.00    --  -92.00 -72.00-120.00   96
 11  ω    -93.00 -35.00   1.00    3.00    --  -92.00  36.00-120.00   58
 12  ω   -176.00 -77.00   1.00    3.00    --  -92.00 -72.00 -60.00   99
 13  ω   -147.00 -75.00   1.00    3.00    --  -92.00 -72.00-180.00   72
 14  ω   -176.00 -77.00   1.00    3.00    --  -92.00 -72.00 120.00   99
 15  ω   -177.00-116.00   1.00    3.00    --  -92.00 -36.00  60.00   61
 16  ω    -87.00  -9.00   1.00    3.00    --  -92.00  36.00 -60.00   78
 17  ω   -102.00 -14.00   1.00    3.00    --  -92.00  36.00   0.00   88
 18  ω   -102.00 -21.00   1.00    3.00    --  -92.00  72.00 120.00   81
 19  ω   -175.00-104.00   1.00    3.00    --  -92.00 -36.00   0.00   71
 20  ω   -104.00 -52.00   1.00    3.00    --  -92.00  72.00  60.00   52
 21  ω   -109.00 -14.00   1.00    3.00    --  -92.00  72.00-120.00   95
 22  ω   -105.00 -24.00   1.00    3.00    --  -92.00  36.00-120.00   81
 23  ω   -105.00  -2.00   1.00    3.00    --  -92.00  36.00-180.00  103
 24  ω   -106.00  -2.00   1.00    3.00    --  -92.00  72.00 -60.00  104
 25  ω   -106.00  -2.00   1.00    3.00    --  -92.00  72.00 -60.00  104
 26  ω   -107.00 -29.00   1.00    3.00    --  -92.00  72.00   0.00   78
 27  ω   -117.00 -72.00   1.00    3.00    --  -92.00  72.00 180.00   45
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0816637000
_diffrn_orient_matrix_UB_12      0.0514727000
_diffrn_orient_matrix_UB_13      -0.0184613000
_diffrn_orient_matrix_UB_21      -0.0931835000
_diffrn_orient_matrix_UB_22      0.0716355000
_diffrn_orient_matrix_UB_23      -0.0109569000
_diffrn_orient_matrix_UB_31      -0.0064975000
_diffrn_orient_matrix_UB_32      0.0309732000
_diffrn_orient_matrix_UB_33      0.0383825000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22981
_reflns_number_total             27204
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2075
_refine_ls_number_reflns         27204
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+4.2504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F58-C144 \\sim F54-C144
 with sigma of 0.02
 F56-C144 \\sim F55-C144
 with sigma of 0.02
 F57-C144 \\sim F52-C144
 with sigma of 0.02
 F43-C136 \\sim F46-C136
 with sigma of 0.02
 F45-C136 \\sim F48-C136
 with sigma of 0.02
 F44-C136 \\sim F47-C136
 with sigma of 0.02
 F23-C112 \\sim F27-C112
 with sigma of 0.02
 F22-C112 \\sim F26-C112
 with sigma of 0.02
 F24-C112 \\sim F25-C112
 with sigma of 0.02
3. Rigid bond restraints
 F58, F56, F57, C144, F55, F54, F52, C141
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F43, F45, F44, C136, F47, F48, F46, C131
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F23, F22, F24, C112, F25, F27, F26, C110
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
F58 \\sim F56 \\sim F57 \\sim C144 \\sim F55 \\sim F54 \\sim F52 \\sim C141:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
F43 \\sim F45 \\sim F44 \\sim C136 \\sim F47 \\sim F48 \\sim F46 \\sim C131:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
F23 \\sim F22 \\sim F24 \\sim C112 \\sim F25 \\sim F27 \\sim F26 \\sim C110:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
5. Others
 Sof(F55)=Sof(F54)=Sof(F52)=1-FVAR(1)
 Sof(F58)=Sof(F56)=Sof(F57)=FVAR(1)
 Sof(F47)=Sof(F48)=Sof(F46)=1-FVAR(2)
 Sof(F43)=Sof(F45)=Sof(F44)=FVAR(2)
 Sof(F25)=Sof(F27)=Sof(F26)=1-FVAR(3)
 Sof(F23)=Sof(F22)=Sof(F24)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C52(H52A,H52B), C71(H71A,H71B), C11(H11A,H11B), C64(H64A,
 H64B), C12(H12A,H12B), C18(H18A,H18B), C51(H51A,H51B), C65(H65A,H65B),
 C25(H25A,H25B), C31(H31A,H31B), C24(H24A,H24B)
6.b Aromatic/amide H refined with riding coordinates:
 C86(H86), C84(H84), C82(H82), C94(H94), C98(H98), C109(H109), C102(H102),
 C140(H140), C43(H43), C100(H100), C45(H45), C106(H106), C134(H134), C90(H90),
 C70(H70), C60(H60), C61(H61), C63(H63), C122(H122), C114(H114), C142(H142),
 C138(H138), C118(H118), C92(H92), C76(H76), C62(H62), C108(H108), C126(H126),
 C57(H57), C14(H14), C116(H116), C17(H17), C56(H56), C29(H29), C3(H3),
 C130(H130), C27(H27), C30(H30), C54(H54), C67(H67), C69(H69), C16(H16),
 C124(H124), C5(H5), C55(H55), C23(H23), C73(H73), C15(H15), C68(H68), C28(H28),
  C20(H20), C132(H132), C33(H33), C75(H75), C74(H74), C36(H36), C22(H22),
 C21(H21), C35(H35), C34(H34)
6.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,
 H80C), C48(H48A,H48B,H48C), C38(H38A,H38B,H38C), C9(H9A,H9B,H9C), C40(H40A,
 H40B,H40C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni4 Ni -0.59756(3) 1.22139(2) 0.66770(2) 0.02052(9) Uani 1 1 d . . . . .
Ni3 Ni -0.32889(3) 1.17369(2) 0.63789(2) 0.02081(9) Uani 1 1 d . . . . .
Ni1 Ni -0.33340(3) 1.39555(2) 0.81598(2) 0.02240(9) Uani 1 1 d . . . . .
Ni2 Ni -0.32182(3) 1.20261(2) 0.86231(2) 0.02520(9) Uani 1 1 d . . . . .
F4 F -0.97060(9) 2.00383(7) 0.55812(3) 0.0232(3) Uani 1 1 d . . . . .
F5 F -0.83350(10) 1.92592(7) 0.58220(4) 0.0249(3) Uani 1 1 d . . . . .
F16 F -1.30904(10) 1.85838(8) 0.61731(4) 0.0286(3) Uani 1 1 d . . . . .
F6 F -0.82547(10) 1.95972(7) 0.52125(4) 0.0257(3) Uani 1 1 d . . . . .
F1 F -1.11805(11) 1.73843(8) 0.48433(4) 0.0293(3) Uani 1 1 d . . . . .
F7 F -0.83957(10) 1.53575(8) 0.47872(4) 0.0298(3) Uani 1 1 d . . . . .
F17 F -1.35661(11) 1.87556(8) 0.67633(4) 0.0322(3) Uani 1 1 d . . . . .
F18 F -1.40954(10) 1.78621(8) 0.65375(4) 0.0329(3) Uani 1 1 d . . . . .
F13 F -1.05544(11) 1.64247(9) 0.76620(4) 0.0348(3) Uani 1 1 d . . . . .
F2 F -1.02128(11) 1.81567(9) 0.45017(4) 0.0358(3) Uani 1 1 d . . . . .
F50 F -0.71163(11) 0.44628(9) 0.91475(4) 0.0358(3) Uani 1 1 d . . . . .
F14 F -1.09470(12) 1.53876(8) 0.75128(4) 0.0351(3) Uani 1 1 d . . . . .
F3 F -1.16919(11) 1.86751(8) 0.48302(4) 0.0350(3) Uani 1 1 d . . . . .
O6 O -0.47879(11) 1.18997(8) 0.62494(4) 0.0195(3) Uani 1 1 d . . . . .
F9 F -0.71320(11) 1.45528(9) 0.50691(4) 0.0408(4) Uani 1 1 d . . . . .
F28 F -0.39236(11) 0.84441(10) 0.76452(4) 0.0409(4) Uani 1 1 d . . . . .
F30 F -0.49535(13) 0.79983(10) 0.73697(4) 0.0407(4) Uani 1 1 d . . . . .
O1 O -0.32797(11) 1.31882(9) 0.86500(4) 0.0224(3) Uani 1 1 d . . . . .
F15 F -1.22094(11) 1.63568(10) 0.77208(4) 0.0386(4) Uani 1 1 d . . . . .
F35 F -1.16435(11) 0.81926(10) 0.77054(5) 0.0430(4) Uani 1 1 d . . . . .
F21 F -0.51718(12) 1.56886(10) 0.56639(4) 0.0429(4) Uani 1 1 d . . . . .
O10 O -0.53855(11) 1.31619(9) 0.67483(4) 0.0228(3) Uani 1 1 d . . . . .
O7 O -0.36083(11) 1.09297(9) 0.68535(4) 0.0238(3) Uani 1 1 d . . . . .
O9 O -0.35932(11) 1.26443(9) 0.66991(4) 0.0234(3) Uani 1 1 d . . . . .
F19 F -0.52852(11) 1.47644(8) 0.61401(5) 0.0421(4) Uani 1 1 d . . . . .
F34 F -1.04851(12) 0.81704(10) 0.72019(5) 0.0428(4) Uani 1 1 d . . . . .
F12 F -1.09238(13) 1.33911(9) 0.59555(5) 0.0444(4) Uani 1 1 d . . . . .
O8 O -0.52736(11) 1.15014(9) 0.71168(4) 0.0230(3) Uani 1 1 d . . . . .
F20 F -0.44322(10) 1.56739(10) 0.61535(5) 0.0451(4) Uani 1 1 d . . . . .
F41 F -0.94702(13) 0.88474(11) 1.00291(4) 0.0482(4) Uani 1 1 d . . . . .
F29 F -0.55007(12) 0.91605(9) 0.75625(5) 0.0453(4) Uani 1 1 d . . . . .
F42 F -0.80209(12) 0.88611(11) 0.96483(5) 0.0478(4) Uani 1 1 d . . . . .
O2 O -0.46650(13) 1.35872(9) 0.80712(5) 0.0282(4) Uani 1 1 d . . . . .
O3 O -0.43969(13) 1.22537(9) 0.82889(5) 0.0298(4) Uani 1 1 d . . . . .
F37 F -0.78290(13) 1.03514(9) 0.78243(6) 0.0520(5) Uani 1 1 d . . . . .
F38 F -0.90137(15) 1.08478(10) 0.74559(5) 0.0515(4) Uani 1 1 d . . . . .
F36 F -1.15697(12) 0.92925(9) 0.73239(5) 0.0476(4) Uani 1 1 d . . . . .
F8 F -0.83536(16) 1.40876(10) 0.49031(5) 0.0570(5) Uani 1 1 d . . . . .
O4 O -0.23404(14) 1.32180(10) 0.78074(5) 0.0324(4) Uani 1 1 d . . . . .
F39 F -0.94153(16) 1.09014(10) 0.80560(5) 0.0575(5) Uani 1 1 d . . . . .
F40 F -0.94653(16) 0.97028(9) 0.95179(5) 0.0588(5) Uani 1 1 d . . . . .
O5 O -0.20319(14) 1.19943(10) 0.81594(5) 0.0353(4) Uani 1 1 d . . . . .
F49 F -0.87563(12) 0.45076(12) 0.91501(5) 0.0668(6) Uani 1 1 d . . . . .
F10 F -1.19170(13) 1.44043(10) 0.62038(6) 0.0639(6) Uani 1 1 d . . . . .
F11 F -1.06345(17) 1.36251(12) 0.64869(5) 0.0639(6) Uani 1 1 d . . . . .
F31 F -0.48257(15) 0.66710(11) 0.92479(5) 0.0566(5) Uani 1 1 d . . . . .
N7 N -0.27163(13) 1.08281(10) 0.60097(5) 0.0190(4) Uani 1 1 d . . . . .
N9 N -0.29694(13) 1.24907(10) 0.58674(5) 0.0197(4) Uani 1 1 d . . . . .
N11 N -0.66084(13) 1.13010(11) 0.65424(5) 0.0215(4) Uani 1 1 d . . . . .
N10 N -0.69650(13) 1.29352(10) 0.62665(5) 0.0192(4) Uani 1 1 d . . . . .
F51 F -0.7555(2) 0.37172(9) 0.88157(5) 0.0694(6) Uani 1 1 d . . . . .
F58 F -0.8434(7) 0.5777(9) 0.7330(3) 0.068(3) Uani 0.413(16) 1 d D U P A 1
F23 F -0.7750(6) 1.8508(3) 0.66502(15) 0.0463(13) Uani 0.653(15) 1 d D U P B 1
N5 N -0.42954(15) 1.20408(11) 0.91353(5) 0.0240(4) Uani 1 1 d . . . . .
N8 N -0.16637(13) 1.13112(11) 0.64654(5) 0.0209(4) Uani 1 1 d . . . . .
N2 N -0.36734(14) 1.48733(11) 0.77091(5) 0.0223(4) Uani 1 1 d . . . . .
N1 N -0.42588(13) 1.49359(11) 0.84532(5) 0.0202(4) Uani 1 1 d . . . . .
N12 N -0.73738(14) 1.27015(11) 0.70341(5) 0.0221(4) Uani 1 1 d . . . . .
N4 N -0.20830(14) 1.16373(11) 0.90189(5) 0.0248(4) Uani 1 1 d . . . . .
N3 N -0.20907(14) 1.43860(11) 0.82985(5) 0.0225(4) Uani 1 1 d . . . . .
F32 F -0.51251(19) 0.79379(12) 0.92552(6) 0.0763(7) Uani 1 1 d . . . . .
F33 F -0.36987(14) 0.73041(16) 0.89424(5) 0.0762(7) Uani 1 1 d . . . . .
N6 N -0.28510(16) 1.07703(12) 0.86206(6) 0.0301(4) Uani 1 1 d . . . . .
F22 F -0.7941(5) 1.7717(3) 0.71570(13) 0.0472(12) Uani 0.653(15) 1 d D U P B 1
F43 F -1.1412(10) 0.6793(9) 0.9880(2) 0.076(3) Uani 0.553(17) 1 d D U P C 1
F24 F -0.6375(5) 1.7816(5) 0.6891(3) 0.072(2) Uani 0.653(15) 1 d D U P B 1
C81 C -0.95234(15) 1.72907(12) 0.57510(6) 0.0175(4) Uani 1 1 d . . . . .
F56 F -0.7443(14) 0.4630(4) 0.7466(3) 0.076(3) Uani 0.413(16) 1 d D U P A 1
C83 C -1.02365(15) 1.80165(12) 0.51682(6) 0.0186(4) Uani 1 1 d . . . . .
C86 C -0.91390(15) 1.79714(12) 0.57662(6) 0.0177(4) Uani 1 1 d . . . . .
H86 H -0.874683 1.796553 0.596780 0.021 Uiso 1 1 calc R U . . .
C88 C -0.88977(16) 1.93764(12) 0.55301(6) 0.0183(4) Uani 1 1 d . . . . .
C46 C -0.56787(16) 1.24882(12) 0.57051(6) 0.0196(4) Uani 1 1 d . . . . .
C105 C -0.83004(16) 1.64668(12) 0.62681(6) 0.0184(4) Uani 1 1 d . . . . .
C84 C -0.98655(15) 1.86891(12) 0.51937(6) 0.0176(4) Uani 1 1 d . . . . .
H84 H -0.998669 1.915876 0.500957 0.021 Uiso 1 1 calc R U . . .
C82 C -1.00752(15) 1.73309(12) 0.54430(6) 0.0183(4) Uani 1 1 d . . . . .
H82 H -1.034791 1.687995 0.541993 0.022 Uiso 1 1 calc R U . . .
C94 C -0.88291(16) 1.55047(12) 0.55900(6) 0.0203(4) Uani 1 1 d . . . . .
H94 H -0.836373 1.584228 0.546177 0.024 Uiso 1 1 calc R U . . .
C41 C -0.49457(15) 1.18646(12) 0.58966(6) 0.0183(4) Uani 1 1 d . . . . .
C101 C -1.22625(16) 1.75590(12) 0.66305(6) 0.0200(4) Uani 1 1 d . . . . .
C58 C -0.21218(16) 1.11888(12) 0.56586(6) 0.0198(4) Uani 1 1 d . . . . .
H58A H -0.213179 1.090331 0.544218 0.024 Uiso 1 1 calc R U . . .
H58B H -0.136170 1.111714 0.569569 0.024 Uiso 1 1 calc R U . . .
C113 C -0.69658(17) 0.75968(12) 0.84223(6) 0.0211(4) Uani 1 1 d . . . . .
C52 C -0.19856(16) 1.01746(12) 0.62284(6) 0.0208(4) Uani 1 1 d . . . . .
H52A H -0.154488 0.978282 0.605767 0.025 Uiso 1 1 calc R U . . .
H52B H -0.241220 0.988029 0.643408 0.025 Uiso 1 1 calc R U . . .
C42 C -0.43771(16) 1.12024(12) 0.57030(6) 0.0196(4) Uani 1 1 d . . . . .
C87 C -1.08189(17) 1.80486(12) 0.48385(6) 0.0215(4) Uani 1 1 d . . . . .
C110 C -0.72869(17) 1.71218(13) 0.65881(6) 0.0210(4) Uani 1 1 d . U . . .
C85 C -0.93103(15) 1.86587(12) 0.54961(6) 0.0173(4) Uani 1 1 d . . . . .
C98 C -1.04595(16) 1.63973(12) 0.68117(6) 0.0199(4) Uani 1 1 d . . . . .
H98 H -0.984679 1.599305 0.688012 0.024 Uiso 1 1 calc R U . . .
C109 C -0.82531(16) 1.70135(12) 0.65103(6) 0.0193(4) Uani 1 1 d . . . . .
H109 H -0.890882 1.732292 0.662615 0.023 Uiso 1 1 calc R U . . .
C93 C -0.88622(17) 1.48374(12) 0.54272(6) 0.0224(4) Uani 1 1 d . . . . .
C59 C -0.26229(15) 1.20835(13) 0.55656(6) 0.0199(4) Uani 1 1 d . . . . .
C13 C -0.45536(17) 1.54595(13) 0.77996(6) 0.0230(5) Uani 1 1 d . . . . .
C97 C -1.04581(16) 1.67634(12) 0.64314(6) 0.0189(4) Uani 1 1 d . . . . .
C102 C -1.13967(16) 1.73453(12) 0.63504(6) 0.0194(4) Uani 1 1 d . . . . .
H102 H -1.144186 1.760182 0.609545 0.023 Uiso 1 1 calc R U . . .
C89 C -0.94545(16) 1.57053(12) 0.59372(6) 0.0198(4) Uani 1 1 d . . . . .
C79 C -0.44434(17) 1.31641(13) 0.67930(6) 0.0213(4) Uani 1 1 d . . . . .
C140 C -0.77460(16) 0.49341(13) 0.82215(7) 0.0229(5) Uani 1 1 d . . . . .
H140 H -0.763085 0.438955 0.817367 0.028 Uiso 1 1 calc R U . . .
C71 C -0.75701(17) 1.36456(13) 0.64558(6) 0.0219(4) Uani 1 1 d . . . . .
H71A H -0.817077 1.395205 0.631369 0.026 Uiso 1 1 calc R U . . .
H71B H -0.708957 1.401038 0.645743 0.026 Uiso 1 1 calc R U . . .
C43 C -0.45155(16) 1.11912(12) 0.53309(6) 0.0194(4) Uani 1 1 d . . . . .
H43 H -0.411831 1.074158 0.520523 0.023 Uiso 1 1 calc R U . . .
C77 C -0.43360(17) 1.10547(13) 0.71300(6) 0.0221(5) Uani 1 1 d . . . . .
C100 C -1.22395(16) 1.71952(13) 0.70068(6) 0.0211(4) Uani 1 1 d . . . . .
H100 H -1.282774 1.734481 0.719888 0.025 Uiso 1 1 calc R U . . .
C45 C -0.57991(16) 1.24547(13) 0.53313(6) 0.0210(4) Uani 1 1 d . . . . .
H45 H -0.629638 1.288327 0.520721 0.025 Uiso 1 1 calc R U . . .
C44 C -0.52206(16) 1.18184(13) 0.51306(6) 0.0204(4) Uani 1 1 d . . . . .
C139 C -0.78639(16) 0.51168(13) 0.85890(6) 0.0218(5) Uani 1 1 d . . . . .
C106 C -0.73095(16) 1.59857(12) 0.61314(6) 0.0202(4) Uani 1 1 d . . . . .
H106 H -0.729748 1.558545 0.597669 0.024 Uiso 1 1 calc R U . . .
C11 C -0.47212(16) 1.46142(13) 0.88410(6) 0.0219(4) Uani 1 1 d . . . . .
H11A H -0.516794 1.423905 0.881806 0.026 Uiso 1 1 calc R U . . .
H11B H -0.519030 1.506839 0.897029 0.026 Uiso 1 1 calc R U . . .
C134 C -0.87120(17) 0.81913(13) 0.90939(6) 0.0235(5) Uani 1 1 d . . . . .
H134 H -0.814346 0.846038 0.900130 0.028 Uiso 1 1 calc R U . . .
C107 C -0.63351(16) 1.60777(13) 0.62162(6) 0.0215(5) Uani 1 1 d . . . . .
C99 C -1.13277(16) 1.66055(13) 0.70927(6) 0.0206(4) Uani 1 1 d . . . . .
C64 C -0.62914(16) 1.31957(12) 0.59107(6) 0.0205(4) Uani 1 1 d . . . . .
H64A H -0.577545 1.347370 0.597514 0.025 Uiso 1 1 calc R U . . .
H64B H -0.675941 1.358849 0.573952 0.025 Uiso 1 1 calc R U . . .
C66 C -0.71766(16) 1.15514(13) 0.62487(6) 0.0210(4) Uani 1 1 d . . . . .
C90 C -1.01181(16) 1.51805(12) 0.61072(6) 0.0211(4) Uani 1 1 d . . . . .
H90 H -1.056096 1.528630 0.634156 0.025 Uiso 1 1 calc R U . . .
C91 C -1.01546(16) 1.45065(12) 0.59456(6) 0.0219(5) Uani 1 1 d . . . . .
C70 C -0.61583(17) 1.05059(13) 0.66199(7) 0.0256(5) Uani 1 1 d . . . . .
H70 H -0.576291 1.032893 0.683073 0.031 Uiso 1 1 calc R U . . .
C117 C -0.54007(17) 0.80177(13) 0.80321(7) 0.0242(5) Uani 1 1 d . . . . .
C60 C -0.27107(16) 1.24632(13) 0.51946(6) 0.0238(5) Uani 1 1 d . . . . .
H60 H -0.246130 1.216250 0.498474 0.029 Uiso 1 1 calc R U . . .
C53 C -0.12628(16) 1.05415(13) 0.63985(6) 0.0222(5) Uani 1 1 d . . . . .
C137 C -0.81030(16) 0.65701(13) 0.83676(6) 0.0212(4) Uani 1 1 d . . . . .
C1 C -0.31516(16) 1.34549(13) 0.89606(6) 0.0217(4) Uani 1 1 d . . . . .
C61 C -0.31680(17) 1.32877(14) 0.51356(7) 0.0258(5) Uani 1 1 d . . . . .
H61 H -0.324658 1.356035 0.488491 0.031 Uiso 1 1 calc R U . . .
C12 C -0.50951(16) 1.53419(13) 0.82049(6) 0.0237(5) Uani 1 1 d . . . . .
H12A H -0.548264 1.587358 0.828610 0.028 Uiso 1 1 calc R U . . .
H12B H -0.562339 1.500449 0.822404 0.028 Uiso 1 1 calc R U . . .
C63 C -0.33966(16) 1.32904(13) 0.58087(7) 0.0228(5) Uani 1 1 d . . . . .
H63 H -0.363011 1.357972 0.602277 0.027 Uiso 1 1 calc R U . . .
C18 C -0.35698(16) 1.54907(13) 0.84754(6) 0.0218(4) Uani 1 1 d . . . . .
H18A H -0.382092 1.574382 0.871289 0.026 Uiso 1 1 calc R U . . .
H18B H -0.364158 1.592909 0.825678 0.026 Uiso 1 1 calc R U . . .
C122 C -0.96405(16) 0.81183(13) 0.79528(6) 0.0224(5) Uani 1 1 d . . . . .
H122 H -0.981941 0.760585 0.798401 0.027 Uiso 1 1 calc R U . . .
C37 C -0.48630(17) 1.29006(13) 0.81013(6) 0.0239(5) Uani 1 1 d . . . . .
C114 C -0.63665(17) 0.74021(13) 0.87282(7) 0.0237(5) Uani 1 1 d . . . . .
H114 H -0.667823 0.718221 0.896970 0.028 Uiso 1 1 calc R U . . .
C72 C -0.80090(17) 1.33640(13) 0.68608(6) 0.0231(5) Uani 1 1 d . . . . .
C142 C -0.79735(16) 0.63680(13) 0.79975(6) 0.0211(4) Uani 1 1 d . . . . .
H142 H -0.800453 0.679053 0.778829 0.025 Uiso 1 1 calc R U . . .
C138 C -0.80338(16) 0.59139(13) 0.86605(6) 0.0217(4) Uani 1 1 d . . . . .
H138 H -0.810539 0.601622 0.891682 0.026 Uiso 1 1 calc R U . . .
C104 C -1.32451(17) 1.81871(13) 0.65283(6) 0.0237(5) Uani 1 1 d . . . . .
C95 C -0.81963(19) 1.47019(13) 0.50502(7) 0.0274(5) Uani 1 1 d . . . . .
C26 C -0.38090(17) 1.18514(13) 0.94506(6) 0.0246(5) Uani 1 1 d . . . . .
C118 C -0.64332(17) 0.78918(13) 0.80722(6) 0.0226(5) Uani 1 1 d . . . . .
H118 H -0.679575 0.801025 0.785333 0.027 Uiso 1 1 calc R U . . .
C129 C -0.88964(17) 0.76542(13) 0.88752(6) 0.0230(5) Uani 1 1 d . . . . .
C103 C -1.12610(17) 1.62007(14) 0.74941(6) 0.0260(5) Uani 1 1 d . . . . .
C2 C -0.38339(16) 1.41700(13) 0.90774(6) 0.0218(5) Uani 1 1 d . . . . .
C92 C -0.95266(17) 1.43227(13) 0.56049(6) 0.0235(5) Uani 1 1 d . . . . .
H92 H -0.954861 1.386109 0.549624 0.028 Uiso 1 1 calc R U . . .
C76 C -0.77065(18) 1.24148(14) 0.73931(6) 0.0261(5) Uani 1 1 d . . . . .
H76 H -0.725970 1.194989 0.751630 0.031 Uiso 1 1 calc R U . . .
C123 C -1.01672(17) 0.87611(14) 0.77052(7) 0.0254(5) Uani 1 1 d . . . . .
C51 C -0.36067(16) 1.05279(12) 0.59123(6) 0.0200(4) Uani 1 1 d . . . . .
H51A H -0.400248 1.029887 0.614948 0.024 Uiso 1 1 calc R U . . .
H51B H -0.330115 1.008947 0.575057 0.024 Uiso 1 1 calc R U . . .
C121 C -0.88581(16) 0.82143(13) 0.81547(6) 0.0213(4) Uani 1 1 d . . . . .
C62 C -0.35093(17) 1.37084(13) 0.54487(7) 0.0266(5) Uani 1 1 d . . . . .
H62 H -0.381579 1.427553 0.541568 0.032 Uiso 1 1 calc R U . . .
C141 C -0.78007(16) 0.55695(13) 0.79244(6) 0.0216(4) Uani 1 1 d . U . . .
C112 C -0.73087(17) 1.77652(14) 0.68205(6) 0.0263(5) Uani 1 1 d D U . . .
C65 C -0.76882(16) 1.24518(13) 0.61904(6) 0.0217(4) Uani 1 1 d . . . . .
H65A H -0.785078 1.261482 0.592459 0.026 Uiso 1 1 calc R U . . .
H65B H -0.837536 1.256523 0.636364 0.026 Uiso 1 1 calc R U . . .
C108 C -0.63097(17) 1.66516(13) 0.64374(6) 0.0223(5) Uani 1 1 d . . . . .
H108 H -0.564471 1.672530 0.648598 0.027 Uiso 1 1 calc R U . . .
C126 C -0.86600(17) 0.89911(13) 0.81030(6) 0.0230(5) Uani 1 1 d . . . . .
H126 H -0.816126 0.908914 0.824503 0.028 Uiso 1 1 calc R U . . .
C57 C -0.10623(17) 1.16924(14) 0.66024(6) 0.0250(5) Uani 1 1 d . . . . .
H57 H -0.134822 1.224118 0.664478 0.030 Uiso 1 1 calc R U . . .
C47 C -0.52877(17) 1.18054(13) 0.47092(6) 0.0231(5) Uani 1 1 d . . . . .
C6 C -0.23099(17) 1.30400(14) 0.91741(6) 0.0238(5) Uani 1 1 d . . . . .
F57 F -0.6808(9) 0.5633(8) 0.7299(3) 0.060(2) Uani 0.413(16) 1 d D U P A 1
C19 C -0.24051(16) 1.50572(13) 0.84708(6) 0.0224(5) Uani 1 1 d . . . . .
C133 C -0.93306(18) 0.83489(14) 0.94436(7) 0.0276(5) Uani 1 1 d . . . . .
C25 C -0.26505(18) 1.13846(14) 0.93951(6) 0.0269(5) Uani 1 1 d . . . . .
H25A H -0.227471 1.146997 0.959765 0.032 Uiso 1 1 calc R U . . .
H25B H -0.262723 1.079789 0.942044 0.032 Uiso 1 1 calc R U . . .
C119 C -0.49409(17) 0.83987(14) 0.76553(7) 0.0271(5) Uani 1 1 d . . . . .
C14 C -0.49089(18) 1.61177(14) 0.75354(7) 0.0281(5) Uani 1 1 d . . . . .
H14 H -0.553154 1.652442 0.760269 0.034 Uiso 1 1 calc R U . . .
C115 C -0.53222(18) 0.75212(13) 0.86895(7) 0.0263(5) Uani 1 1 d . . . . .
C116 C -0.48320(17) 0.78365(13) 0.83419(7) 0.0259(5) Uani 1 1 d . . . . .
H116 H -0.412735 0.792573 0.831688 0.031 Uiso 1 1 calc R U . . .
C17 C -0.31355(19) 1.49313(14) 0.73570(6) 0.0262(5) Uani 1 1 d . . . . .
H17 H -0.251797 1.451585 0.729531 0.031 Uiso 1 1 calc R U . . .
C144 C -0.76580(18) 0.53886(14) 0.75236(7) 0.0268(5) Uani 1 1 d D U . . .
C56 C -0.00296(18) 1.13120(16) 0.66850(7) 0.0294(5) Uani 1 1 d . . . . .
H56 H 0.038882 1.159738 0.677935 0.035 Uiso 1 1 calc R U . . .
C125 C -0.91640(18) 0.96267(13) 0.78518(7) 0.0256(5) Uani 1 1 d . . . . .
C29 C -0.59302(19) 1.26242(14) 0.95091(7) 0.0309(5) Uani 1 1 d . . . . .
H29 H -0.667228 1.288769 0.952235 0.037 Uiso 1 1 calc R U . . .
C3 C -0.36505(17) 1.44758(14) 0.93870(6) 0.0250(5) Uani 1 1 d . . . . .
H3 H -0.411508 1.496636 0.945844 0.030 Uiso 1 1 calc R U . . .
C130 C -0.97734(17) 0.73031(14) 0.90233(7) 0.0267(5) Uani 1 1 d . . . . .
H130 H -0.995182 0.695094 0.887974 0.032 Uiso 1 1 calc R U . . .
C127 C -1.09631(19) 0.86087(15) 0.74858(7) 0.0310(5) Uani 1 1 d . . . . .
C27 C -0.43421(19) 1.20481(15) 0.98025(7) 0.0296(5) Uani 1 1 d . . . . .
H27 H -0.397324 1.191785 1.002011 0.036 Uiso 1 1 calc R U . . .
C30 C -0.53409(17) 1.24206(13) 0.91663(7) 0.0263(5) Uani 1 1 d . . . . .
H30 H -0.568954 1.255484 0.894378 0.032 Uiso 1 1 calc R U . . .
C54 C -0.02429(17) 1.01182(14) 0.64806(6) 0.0261(5) Uani 1 1 d . . . . .
H54 H 0.002359 0.956885 0.643651 0.031 Uiso 1 1 calc R U . . .
C111 C -0.53101(17) 1.55566(14) 0.60450(7) 0.0277(5) Uani 1 1 d . . . . .
C67 C -0.72942(17) 1.10185(15) 0.60185(7) 0.0284(5) Uani 1 1 d . . . . .
H67 H -0.769958 1.121012 0.581081 0.034 Uiso 1 1 calc R U . . .
C69 C -0.62466(18) 0.99396(14) 0.64070(7) 0.0307(5) Uani 1 1 d . . . . .
H69 H -0.592796 0.938079 0.647132 0.037 Uiso 1 1 calc R U . . .
C16 C -0.3444(2) 1.55750(14) 0.70780(7) 0.0292(5) Uani 1 1 d . . . . .
H16 H -0.304667 1.560223 0.682945 0.035 Uiso 1 1 calc R U . . .
C124 C -0.99267(17) 0.95155(13) 0.76500(7) 0.0257(5) Uani 1 1 d . . . . .
H124 H -1.027490 0.994650 0.747837 0.031 Uiso 1 1 calc R U . . .
C5 C -0.21597(18) 1.33595(14) 0.94845(6) 0.0264(5) Uani 1 1 d . . . . .
H5 H -0.159311 1.307164 0.962669 0.032 Uiso 1 1 calc R U . . .
C55 C 0.03768(17) 1.05093(15) 0.66272(6) 0.0293(5) Uani 1 1 d . . . . .
H55 H 0.107291 1.023055 0.668751 0.035 Uiso 1 1 calc R U . . .
C4 C -0.28060(18) 1.40888(14) 0.95985(6) 0.0265(5) Uani 1 1 d . . . . .
C50 C -0.61794(19) 1.24985(14) 0.45555(7) 0.0290(5) Uani 1 1 d . . . . .
H50A H -0.619550 1.246535 0.428666 0.043 Uiso 1 1 calc R U . . .
H50B H -0.603587 1.302049 0.457831 0.043 Uiso 1 1 calc R U . . .
H50C H -0.687626 1.245216 0.470358 0.043 Uiso 1 1 calc R U . . .
C128 C -0.88663(19) 1.04261(14) 0.77989(7) 0.0299(5) Uani 1 1 d . . . . .
C143 C -0.78240(18) 0.44548(14) 0.89213(7) 0.0266(5) Uani 1 1 d . . . . .
C96 C -1.09003(19) 1.39842(15) 0.61458(7) 0.0304(5) Uani 1 1 d . . . . .
C23 C -0.10537(17) 1.39791(15) 0.82833(7) 0.0279(5) Uani 1 1 d . . . . .
H23 H -0.083095 1.349386 0.816851 0.033 Uiso 1 1 calc R U . . .
C32 C -0.1890(2) 1.03952(14) 0.87375(7) 0.0305(5) Uani 1 1 d . . . . .
C73 C -0.89876(19) 1.37512(15) 0.70414(7) 0.0301(5) Uani 1 1 d . . . . .
H73 H -0.941770 1.421882 0.691350 0.036 Uiso 1 1 calc R U . . .
C49 C -0.5508(2) 1.09999(14) 0.46531(7) 0.0297(5) Uani 1 1 d . . . . .
H49A H -0.619519 1.093496 0.480336 0.045 Uiso 1 1 calc R U . . .
H49B H -0.492715 1.055000 0.473788 0.045 Uiso 1 1 calc R U . . .
H49C H -0.554217 1.100002 0.438236 0.045 Uiso 1 1 calc R U . . .
C78 C -0.4076(2) 1.06444(15) 0.75217(7) 0.0329(6) Uani 1 1 d . . . . .
H78A H -0.358231 1.011324 0.749906 0.049 Uiso 1 1 calc R U . . .
H78B H -0.474110 1.057257 0.768606 0.049 Uiso 1 1 calc R U . . .
H78C H -0.373513 1.098161 0.763347 0.049 Uiso 1 1 calc R U . . .
C31 C -0.13103(19) 1.09325(14) 0.88680(7) 0.0305(5) Uani 1 1 d . . . . .
H31A H -0.087826 1.061811 0.906933 0.037 Uiso 1 1 calc R U . . .
H31B H -0.081205 1.112543 0.865105 0.037 Uiso 1 1 calc R U . . .
C15 C -0.4343(2) 1.61754(14) 0.71706(7) 0.0305(5) Uani 1 1 d . . . . .
H15 H -0.457193 1.662496 0.698559 0.037 Uiso 1 1 calc R U . . .
C24 C -0.15439(17) 1.22938(14) 0.90359(7) 0.0260(5) Uani 1 1 d . . . . .
H24A H -0.117680 1.244774 0.877819 0.031 Uiso 1 1 calc R U . . .
H24B H -0.098651 1.208488 0.920844 0.031 Uiso 1 1 calc R U . . .
C80 C -0.43020(19) 1.38510(15) 0.69752(7) 0.0300(5) Uani 1 1 d . . . . .
H80A H -0.498908 1.425147 0.700651 0.045 Uiso 1 1 calc R U . . .
H80B H -0.375987 1.410899 0.681206 0.045 Uiso 1 1 calc R U . . .
H80C H -0.406507 1.363954 0.722560 0.045 Uiso 1 1 calc R U . . .
C68 C -0.68117(19) 1.02000(15) 0.60951(8) 0.0335(6) Uani 1 1 d . . . . .
H68 H -0.686674 0.982473 0.593737 0.040 Uiso 1 1 calc R U . . .
C28 C -0.54235(19) 1.24386(15) 0.98324(7) 0.0329(5) Uani 1 1 d . . . . .
H28 H -0.580968 1.257618 1.007123 0.039 Uiso 1 1 calc R U . . .
C135 C -0.9083(2) 0.89325(15) 0.96592(7) 0.0325(5) Uani 1 1 d . . . . .
C39 C -0.20071(18) 1.24563(14) 0.78488(7) 0.0278(5) Uani 1 1 d . . . . .
C48 C -0.42055(18) 1.18961(16) 0.44709(7) 0.0309(5) Uani 1 1 d . . . . .
H48A H -0.423847 1.188078 0.420144 0.046 Uiso 1 1 calc R U . . .
H48B H -0.362627 1.145033 0.456007 0.046 Uiso 1 1 calc R U . . .
H48C H -0.406337 1.241505 0.449959 0.046 Uiso 1 1 calc R U . . .
C38 C -0.57567(19) 1.28256(15) 0.78959(7) 0.0304(5) Uani 1 1 d . . . . .
H38A H -0.633206 1.265800 0.808311 0.046 Uiso 1 1 calc R U . . .
H38B H -0.546966 1.241927 0.772029 0.046 Uiso 1 1 calc R U . . .
H38C H -0.604598 1.335100 0.775147 0.046 Uiso 1 1 calc R U . . .
C20 C -0.16964(19) 1.53529(16) 0.86251(8) 0.0339(6) Uani 1 1 d . . . . .
H20 H -0.194132 1.582839 0.874712 0.041 Uiso 1 1 calc R U . . .
C132 C -1.01744(19) 0.79715(15) 0.95892(7) 0.0323(5) Uani 1 1 d . . . . .
H132 H -1.058835 0.806712 0.982948 0.039 Uiso 1 1 calc R U . . .
C131 C -1.03918(19) 0.74508(15) 0.93721(7) 0.0316(5) Uani 1 1 d . U . . .
C120 C -0.47540(19) 0.73694(16) 0.90314(7) 0.0340(6) Uani 1 1 d . . . . .
C7 C -0.2577(2) 1.44335(16) 0.99335(7) 0.0343(6) Uani 1 1 d . . . . .
B1 B -0.94289(18) 1.65286(14) 0.61026(7) 0.0195(5) Uani 1 1 d . . . . .
F45 F -1.2294(4) 0.7629(4) 0.9477(3) 0.0735(18) Uani 0.553(17) 1 d D U P C 1
C33 C -0.1463(2) 0.95729(15) 0.87221(8) 0.0388(6) Uani 1 1 d . . . . .
H33 H -0.079245 0.931475 0.881015 0.047 Uiso 1 1 calc R U . . .
C75 C -0.8677(2) 1.27699(16) 0.75914(7) 0.0351(6) Uani 1 1 d . . . . .
H75 H -0.889136 1.255397 0.784662 0.042 Uiso 1 1 calc R U . . .
C74 C -0.9331(2) 1.34471(16) 0.74113(7) 0.0368(6) Uani 1 1 d . . . . .
H74 H -1.000559 1.369848 0.754034 0.044 Uiso 1 1 calc R U . . .
C36 C -0.3396(2) 1.03415(15) 0.84839(8) 0.0366(6) Uani 1 1 d . . . . .
H36 H -0.407457 1.060719 0.840388 0.044 Uiso 1 1 calc R U . . .
C22 C -0.03046(19) 1.42427(17) 0.84285(8) 0.0380(6) Uani 1 1 d . . . . .
H22 H 0.042454 1.394637 0.841220 0.046 Uiso 1 1 calc R U . . .
F44 F -1.1406(7) 0.6506(6) 0.93169(19) 0.066(2) Uani 0.553(17) 1 d D U P C 1
C9 C -0.3224(2) 1.53064(16) 0.99563(8) 0.0420(6) Uani 1 1 d . . . . .
H9A H -0.308927 1.564029 0.971095 0.063 Uiso 1 1 calc R U . . .
H9B H -0.300352 1.552424 1.015761 0.063 Uiso 1 1 calc R U . . .
H9C H -0.399360 1.531375 1.001476 0.063 Uiso 1 1 calc R U . . .
B2 B -0.82110(19) 0.74975(15) 0.84550(7) 0.0211(5) Uani 1 1 d . . . . .
C21 C -0.0629(2) 1.49459(18) 0.85988(9) 0.0431(7) Uani 1 1 d . . . . .
H21 H -0.012283 1.514510 0.869622 0.052 Uiso 1 1 calc R U . . .
C35 C -0.3005(3) 0.95243(17) 0.84548(8) 0.0455(7) Uani 1 1 d . . . . .
H35 H -0.340236 0.923526 0.835252 0.055 Uiso 1 1 calc R U . . .
C34 C -0.2024(3) 0.91344(16) 0.85774(9) 0.0461(7) Uani 1 1 d . . . . .
H34 H -0.174137 0.857226 0.856220 0.055 Uiso 1 1 calc R U . . .
C136 C -1.1304(2) 0.7048(2) 0.95159(8) 0.0461(7) Uani 1 1 d D U . . .
C40 C -0.1553(2) 1.20822(17) 0.74891(8) 0.0431(7) Uani 1 1 d . . . . .
H40A H -0.212256 1.217005 0.732827 0.065 Uiso 1 1 calc R U . . .
H40B H -0.126564 1.149835 0.755373 0.065 Uiso 1 1 calc R U . . .
H40C H -0.097345 1.233396 0.735043 0.065 Uiso 1 1 calc R U . . .
C10 C -0.2902(3) 1.3904(2) 1.03051(8) 0.0601(10) Uani 1 1 d . . . . .
H10A H -0.365427 1.387705 1.031907 0.090 Uiso 1 1 calc R U . . .
H10B H -0.281861 1.414233 1.052464 0.090 Uiso 1 1 calc R U . . .
H10C H -0.243837 1.335591 1.030816 0.090 Uiso 1 1 calc R U . . .
C8 C -0.1389(3) 1.4433(2) 0.98974(11) 0.0595(9) Uani 1 1 d . . . . .
H8A H -0.095930 1.387310 0.990919 0.089 Uiso 1 1 calc R U . . .
H8B H -0.126751 1.468393 1.010682 0.089 Uiso 1 1 calc R U . . .
H8C H -0.117465 1.474144 0.965283 0.089 Uiso 1 1 calc R U . . .
F55 F -0.8014(9) 0.4732(5) 0.75170(19) 0.069(2) Uani 0.587(16) 1 d D U P A 2
F54 F -0.8228(7) 0.5957(3) 0.7304(2) 0.0566(18) Uani 0.587(16) 1 d D U P A 2
F52 F -0.6667(4) 0.5247(9) 0.7378(3) 0.087(3) Uani 0.587(16) 1 d D U P A 2
F47 F -1.0916(9) 0.6213(4) 0.9482(4) 0.080(3) Uani 0.447(17) 1 d D U P C 2
F48 F -1.2079(9) 0.7286(9) 0.9348(3) 0.089(4) Uani 0.447(17) 1 d D U P C 2
F46 F -1.1556(13) 0.6994(11) 0.9885(3) 0.075(3) Uani 0.447(17) 1 d D U P C 2
F25 F -0.7333(18) 1.7493(8) 0.71868(18) 0.072(4) Uani 0.347(15) 1 d D U P B 2
F27 F -0.6352(9) 1.7974(8) 0.6752(4) 0.046(2) Uani 0.347(15) 1 d D U P B 2
F26 F -0.8038(9) 1.8422(8) 0.6759(5) 0.066(4) Uani 0.347(15) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni4 O6 2.0157(15) . ?
Ni4 O10 2.0351(16) . ?
Ni4 O8 2.0218(14) . ?
Ni4 N11 2.0999(19) . ?
Ni4 N10 2.1379(16) . ?
Ni4 N12 2.1032(19) . ?
Ni3 O6 2.0136(14) . ?
Ni3 O7 2.0589(15) . ?
Ni3 O9 2.0124(16) . ?
Ni3 N7 2.1270(19) . ?
Ni3 N9 2.1020(17) . ?
Ni3 N8 2.1048(17) . ?
Ni1 O1 2.0107(14) . ?
Ni1 O2 2.0694(16) . ?
Ni1 O4 2.0056(17) . ?
Ni1 N2 2.0789(17) . ?
Ni1 N1 2.1287(19) . ?
Ni1 N3 2.0954(19) . ?
Ni2 O1 1.9966(16) . ?
Ni2 O3 2.0217(16) . ?
Ni2 O5 2.0597(17) . ?
Ni2 N5 2.108(2) . ?
Ni2 N4 2.1264(18) . ?
Ni2 N6 2.090(2) . ?
F4 C88 1.351(2) . ?
F5 C88 1.336(2) . ?
F16 C104 1.347(2) . ?
F6 C88 1.350(2) . ?
F1 C87 1.336(3) . ?
F7 C95 1.342(2) . ?
F17 C104 1.339(3) . ?
F18 C104 1.348(3) . ?
F13 C103 1.340(3) . ?
F2 C87 1.335(3) . ?
F50 C143 1.328(3) . ?
F14 C103 1.346(3) . ?
F3 C87 1.350(2) . ?
O6 C41 1.330(3) . ?
F9 C95 1.348(3) . ?
F28 C119 1.333(3) . ?
F30 C119 1.332(3) . ?
O1 C1 1.325(3) . ?
F15 C103 1.344(3) . ?
F35 C127 1.341(3) . ?
F21 C111 1.336(3) . ?
O10 C79 1.259(3) . ?
O7 C77 1.252(3) . ?
O9 C79 1.266(3) . ?
F19 C111 1.340(3) . ?
F34 C127 1.340(3) . ?
F12 C96 1.329(3) . ?
O8 C77 1.266(3) . ?
F20 C111 1.334(3) . ?
F41 C135 1.333(3) . ?
F29 C119 1.343(3) . ?
F42 C135 1.345(3) . ?
O2 C37 1.253(3) . ?
O3 C37 1.265(3) . ?
F37 C128 1.334(3) . ?
F38 C128 1.335(3) . ?
F36 C127 1.339(3) . ?
F8 C95 1.330(3) . ?
O4 C39 1.262(3) . ?
F39 C128 1.327(3) . ?
F40 C135 1.334(3) . ?
O5 C39 1.254(3) . ?
F49 C143 1.330(3) . ?
F10 C96 1.332(3) . ?
F11 C96 1.333(3) . ?
F31 C120 1.329(3) . ?
N7 C58 1.485(3) . ?
N7 C52 1.480(2) . ?
N7 C51 1.490(3) . ?
N9 C59 1.340(3) . ?
N9 C63 1.340(3) . ?
N11 C66 1.338(3) . ?
N11 C70 1.345(3) . ?
N10 C71 1.477(3) . ?
N10 C64 1.487(3) . ?
N10 C65 1.483(3) . ?
F51 C143 1.329(3) . ?
F58 C144 1.297(7) . ?
F23 C112 1.347(5) . ?
N5 C26 1.341(3) . ?
N5 C30 1.341(3) . ?
N8 C53 1.340(3) . ?
N8 C57 1.333(3) . ?
N2 C13 1.350(3) . ?
N2 C17 1.334(3) . ?
N1 C11 1.490(3) . ?
N1 C12 1.480(2) . ?
N1 C18 1.481(3) . ?
N12 C72 1.349(3) . ?
N12 C76 1.337(3) . ?
N4 C25 1.474(3) . ?
N4 C31 1.478(3) . ?
N4 C24 1.483(3) . ?
N3 C19 1.341(3) . ?
N3 C23 1.345(3) . ?
F32 C120 1.314(3) . ?
F33 C120 1.329(3) . ?
N6 C32 1.350(3) . ?
N6 C36 1.337(3) . ?
F22 C112 1.340(4) . ?
F43 C136 1.300(8) . ?
F24 C112 1.303(6) . ?
C81 C86 1.394(3) . ?
C81 C82 1.399(3) . ?
C81 B1 1.652(3) . ?
F56 C144 1.308(7) . ?
C83 C84 1.381(3) . ?
C83 C82 1.398(3) . ?
C83 C87 1.495(3) . ?
C86 H86 0.9500 . ?
C86 C85 1.391(3) . ?
C88 C85 1.493(3) . ?
C46 C41 1.407(3) . ?
C46 C45 1.389(3) . ?
C46 C64 1.506(3) . ?
C105 C109 1.402(3) . ?
C105 C106 1.399(3) . ?
C105 B1 1.643(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.388(3) . ?
C82 H82 0.9500 . ?
C94 H94 0.9500 . ?
C94 C93 1.385(3) . ?
C94 C89 1.409(3) . ?
C41 C42 1.410(3) . ?
C101 C102 1.390(3) . ?
C101 C100 1.390(3) . ?
C101 C104 1.500(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.514(3) . ?
C113 C114 1.398(3) . ?
C113 C118 1.405(3) . ?
C113 B2 1.647(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.507(3) . ?
C42 C43 1.381(3) . ?
C42 C51 1.510(3) . ?
C110 C109 1.391(3) . ?
C110 C112 1.486(3) . ?
C110 C108 1.394(3) . ?
C98 H98 0.9500 . ?
C98 C97 1.402(3) . ?
C98 C99 1.392(3) . ?
C109 H109 0.9500 . ?
C93 C95 1.494(3) . ?
C93 C92 1.391(3) . ?
C59 C60 1.389(3) . ?
C13 C12 1.506(3) . ?
C13 C14 1.383(3) . ?
C97 C102 1.403(3) . ?
C97 B1 1.638(3) . ?
C102 H102 0.9500 . ?
C89 C90 1.396(3) . ?
C89 B1 1.634(3) . ?
C79 C80 1.506(3) . ?
C140 H140 0.9500 . ?
C140 C139 1.381(3) . ?
C140 C141 1.387(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.512(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.406(3) . ?
C77 C78 1.513(3) . ?
C100 H100 0.9500 . ?
C100 C99 1.389(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.394(3) . ?
C44 C47 1.533(3) . ?
C139 C138 1.392(3) . ?
C139 C143 1.499(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.400(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C2 1.515(3) . ?
C134 H134 0.9500 . ?
C134 C129 1.395(3) . ?
C134 C133 1.396(3) . ?
C107 C108 1.376(3) . ?
C107 C111 1.499(3) . ?
C99 C103 1.495(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 C65 1.515(3) . ?
C66 C67 1.384(3) . ?
C90 H90 0.9500 . ?
C90 C91 1.395(3) . ?
C91 C92 1.384(3) . ?
C91 C96 1.495(3) . ?
C70 H70 0.9500 . ?
C70 C69 1.372(4) . ?
C117 C118 1.388(3) . ?
C117 C119 1.494(3) . ?
C117 C116 1.386(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(3) . ?
C53 C54 1.391(3) . ?
C137 C142 1.401(3) . ?
C137 C138 1.401(3) . ?
C137 B2 1.643(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.411(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C63 H63 0.9500 . ?
C63 C62 1.379(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.503(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.403(3) . ?
C122 C121 1.399(3) . ?
C37 C38 1.517(3) . ?
C114 H114 0.9500 . ?
C114 C115 1.399(3) . ?
C72 C73 1.381(3) . ?
C142 H142 0.9500 . ?
C142 C141 1.396(3) . ?
C138 H138 0.9500 . ?
C26 C25 1.509(3) . ?
C26 C27 1.383(3) . ?
C118 H118 0.9500 . ?
C129 C130 1.402(3) . ?
C129 B2 1.640(3) . ?
C2 C3 1.385(3) . ?
C92 H92 0.9500 . ?
C76 H76 0.9500 . ?
C76 C75 1.382(3) . ?
C123 C127 1.495(3) . ?
C123 C124 1.383(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C121 C126 1.398(3) . ?
C121 B2 1.648(3) . ?
C62 H62 0.9500 . ?
C141 C144 1.493(3) . ?
C112 F25 1.316(7) . ?
C112 F27 1.348(9) . ?
C112 F26 1.289(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C108 H108 0.9500 . ?
C126 H126 0.9500 . ?
C126 C125 1.392(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.390(3) . ?
C47 C50 1.535(3) . ?
C47 C49 1.534(3) . ?
C47 C48 1.541(3) . ?
C6 C5 1.384(3) . ?
C6 C24 1.510(3) . ?
F57 C144 1.362(7) . ?
C19 C20 1.383(3) . ?
C133 C135 1.489(4) . ?
C133 C132 1.391(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C115 C116 1.387(3) . ?
C115 C120 1.489(3) . ?
C116 H116 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.386(3) . ?
C144 F55 1.327(5) . ?
C144 F54 1.300(5) . ?
C144 F52 1.278(6) . ?
C56 H56 0.9500 . ?
C56 C55 1.384(4) . ?
C125 C124 1.387(3) . ?
C125 C128 1.492(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(4) . ?
C29 C28 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(3) . ?
C130 H130 0.9500 . ?
C130 C131 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C30 H30 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.382(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(3) . ?
C69 H69 0.9500 . ?
C69 C68 1.390(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(4) . ?
C124 H124 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.402(3) . ?
C55 H55 0.9500 . ?
C4 C7 1.528(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.376(4) . ?
C32 C31 1.501(4) . ?
C32 C33 1.388(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.383(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C15 H15 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C68 H68 0.9500 . ?
C28 H28 0.9500 . ?
C39 C40 1.502(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.377(4) . ?
C132 H132 0.9500 . ?
C132 C131 1.388(4) . ?
C131 C136 1.491(4) . ?
C7 C9 1.530(4) . ?
C7 C10 1.539(4) . ?
C7 C8 1.522(4) . ?
F45 C136 1.424(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(4) . ?
C75 H75 0.9500 . ?
C75 C74 1.387(4) . ?
C74 H74 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.382(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(4) . ?
F44 C136 1.311(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 H21 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.384(4) . ?
C34 H34 0.9500 . ?
C136 F47 1.414(7) . ?
C136 F48 1.206(8) . ?
C136 F46 1.302(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
O6 Ni4 O10 92.08(6) . . ?
O6 Ni4 O8 98.60(6) . . ?
O6 Ni4 N11 84.98(7) . . ?
O6 Ni4 N10 89.51(6) . . ?
O6 Ni4 N12 168.29(6) . . ?
O10 Ni4 N11 173.67(7) . . ?
O10 Ni4 N10 93.02(6) . . ?
O10 Ni4 N12 87.27(7) . . ?
O8 Ni4 O10 91.78(6) . . ?
O8 Ni4 N11 94.20(7) . . ?
O8 Ni4 N10 170.42(6) . . ?
O8 Ni4 N12 93.11(6) . . ?
N11 Ni4 N10 81.38(7) . . ?
N11 Ni4 N12 94.47(7) . . ?
N12 Ni4 N10 78.85(7) . . ?
O6 Ni3 O7 90.94(6) . . ?
O6 Ni3 N7 90.00(6) . . ?
O6 Ni3 N9 87.38(6) . . ?
O6 Ni3 N8 166.81(7) . . ?
O7 Ni3 N7 94.21(6) . . ?
O7 Ni3 N9 175.38(7) . . ?
O7 Ni3 N8 85.79(6) . . ?
O9 Ni3 O6 97.74(6) . . ?
O9 Ni3 O7 91.17(6) . . ?
O9 Ni3 N7 170.51(7) . . ?
O9 Ni3 N9 93.32(7) . . ?
O9 Ni3 N8 95.11(7) . . ?
N9 Ni3 N7 81.49(7) . . ?
N9 Ni3 N8 94.89(7) . . ?
N8 Ni3 N7 77.53(7) . . ?
O1 Ni1 O2 88.95(6) . . ?
O1 Ni1 N2 168.60(7) . . ?
O1 Ni1 N1 91.42(6) . . ?
O1 Ni1 N3 88.77(6) . . ?
O2 Ni1 N2 86.70(7) . . ?
O2 Ni1 N1 94.29(7) . . ?
O2 Ni1 N3 173.89(7) . . ?
O4 Ni1 O1 99.07(6) . . ?
O4 Ni1 O2 92.20(7) . . ?
O4 Ni1 N2 91.63(7) . . ?
O4 Ni1 N1 167.76(7) . . ?
O4 Ni1 N3 93.76(8) . . ?
N2 Ni1 N1 78.42(7) . . ?
N2 Ni1 N3 94.48(7) . . ?
N3 Ni1 N1 80.10(7) . . ?
O1 Ni2 O3 95.71(6) . . ?
O1 Ni2 O5 91.84(7) . . ?
O1 Ni2 N5 87.14(7) . . ?
O1 Ni2 N4 91.11(7) . . ?
O1 Ni2 N6 168.89(7) . . ?
O3 Ni2 O5 92.47(7) . . ?
O3 Ni2 N5 93.88(7) . . ?
O3 Ni2 N4 171.23(7) . . ?
O3 Ni2 N6 94.56(7) . . ?
O5 Ni2 N5 173.64(7) . . ?
O5 Ni2 N4 92.83(7) . . ?
O5 Ni2 N6 83.46(8) . . ?
N5 Ni2 N4 80.92(7) . . ?
N6 Ni2 N5 96.41(8) . . ?
N6 Ni2 N4 79.11(8) . . ?
Ni3 O6 Ni4 114.65(7) . . ?
C41 O6 Ni4 124.44(12) . . ?
C41 O6 Ni3 120.66(12) . . ?
Ni2 O1 Ni1 117.51(8) . . ?
C1 O1 Ni1 118.49(13) . . ?
C1 O1 Ni2 123.44(12) . . ?
C79 O10 Ni4 128.73(14) . . ?
C77 O7 Ni3 127.56(13) . . ?
C79 O9 Ni3 132.32(14) . . ?
C77 O8 Ni4 131.23(14) . . ?
C37 O2 Ni1 132.28(14) . . ?
C37 O3 Ni2 131.79(15) . . ?
C39 O4 Ni1 130.73(15) . . ?
C39 O5 Ni2 129.72(15) . . ?
C58 N7 Ni3 107.36(13) . . ?
C58 N7 C51 110.43(16) . . ?
C52 N7 Ni3 104.00(13) . . ?
C52 N7 C58 111.45(15) . . ?
C52 N7 C51 111.18(16) . . ?
C51 N7 Ni3 112.22(12) . . ?
C59 N9 Ni3 113.03(13) . . ?
C59 N9 C63 118.94(18) . . ?
C63 N9 Ni3 124.23(15) . . ?
C66 N11 Ni4 112.94(14) . . ?
C66 N11 C70 118.8(2) . . ?
C70 N11 Ni4 122.91(14) . . ?
C71 N10 Ni4 103.96(12) . . ?
C71 N10 C64 110.33(16) . . ?
C71 N10 C65 111.84(16) . . ?
C64 N10 Ni4 110.71(12) . . ?
C65 N10 Ni4 108.31(12) . . ?
C65 N10 C64 111.43(17) . . ?
C26 N5 Ni2 113.82(15) . . ?
C30 N5 Ni2 125.02(15) . . ?
C30 N5 C26 118.4(2) . . ?
C53 N8 Ni3 112.67(14) . . ?
C57 N8 Ni3 127.56(15) . . ?
C57 N8 C53 119.53(18) . . ?
C13 N2 Ni1 113.07(14) . . ?
C17 N2 Ni1 127.68(15) . . ?
C17 N2 C13 119.25(18) . . ?
C11 N1 Ni1 109.68(13) . . ?
C12 N1 Ni1 103.19(13) . . ?
C12 N1 C11 112.63(16) . . ?
C12 N1 C18 110.36(16) . . ?
C18 N1 Ni1 109.48(13) . . ?
C18 N1 C11 111.19(17) . . ?
C72 N12 Ni4 113.33(14) . . ?
C76 N12 Ni4 128.03(15) . . ?
C76 N12 C72 118.57(19) . . ?
C25 N4 Ni2 108.46(13) . . ?
C25 N4 C31 110.51(17) . . ?
C25 N4 C24 111.43(19) . . ?
C31 N4 Ni2 104.15(14) . . ?
C31 N4 C24 111.38(18) . . ?
C24 N4 Ni2 110.64(12) . . ?
C19 N3 Ni1 115.52(13) . . ?
C19 N3 C23 118.5(2) . . ?
C23 N3 Ni1 125.06(17) . . ?
C32 N6 Ni2 112.98(17) . . ?
C36 N6 Ni2 127.42(16) . . ?
C36 N6 C32 119.2(2) . . ?
C86 C81 C82 116.10(18) . . ?
C86 C81 B1 120.91(18) . . ?
C82 C81 B1 122.72(19) . . ?
C84 C83 C82 120.97(19) . . ?
C84 C83 C87 117.76(17) . . ?
C82 C83 C87 121.27(19) . . ?
C81 C86 H86 118.9 . . ?
C85 C86 C81 122.25(19) . . ?
C85 C86 H86 118.9 . . ?
F4 C88 C85 111.82(16) . . ?
F5 C88 F4 106.29(17) . . ?
F5 C88 F6 106.80(16) . . ?
F5 C88 C85 113.52(16) . . ?
F6 C88 F4 105.51(15) . . ?
F6 C88 C85 112.36(17) . . ?
C41 C46 C64 118.41(19) . . ?
C45 C46 C41 120.04(19) . . ?
C45 C46 C64 121.52(17) . . ?
C109 C105 B1 120.09(18) . . ?
C106 C105 C109 115.57(19) . . ?
C106 C105 B1 123.4(2) . . ?
C83 C84 H84 121.0 . . ?
C83 C84 C85 118.05(18) . . ?
C85 C84 H84 121.0 . . ?
C81 C82 H82 119.1 . . ?
C83 C82 C81 121.8(2) . . ?
C83 C82 H82 119.1 . . ?
C93 C94 H94 118.5 . . ?
C93 C94 C89 123.0(2) . . ?
C89 C94 H94 118.5 . . ?
O6 C41 C46 121.03(19) . . ?
O6 C41 C42 120.83(17) . . ?
C46 C41 C42 118.14(19) . . ?
C102 C101 C104 120.03(18) . . ?
C100 C101 C102 121.05(18) . . ?
C100 C101 C104 118.92(19) . . ?
N7 C58 H58A 109.5 . . ?
N7 C58 H58B 109.5 . . ?
N7 C58 C59 110.93(16) . . ?
H58A C58 H58B 108.0 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C114 C113 C118 115.4(2) . . ?
C114 C113 B2 124.07(19) . . ?
C118 C113 B2 120.52(18) . . ?
N7 C52 H52A 109.8 . . ?
N7 C52 H52B 109.8 . . ?
N7 C52 C53 109.23(17) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
C41 C42 C51 117.92(19) . . ?
C43 C42 C41 120.15(18) . . ?
C43 C42 C51 121.91(19) . . ?
F1 C87 F3 105.86(17) . . ?
F1 C87 C83 113.75(16) . . ?
F2 C87 F1 106.76(18) . . ?
F2 C87 F3 105.53(16) . . ?
F2 C87 C83 112.74(17) . . ?
F3 C87 C83 111.61(18) . . ?
C109 C110 C112 119.20(19) . . ?
C109 C110 C108 120.2(2) . . ?
C108 C110 C112 120.54(19) . . ?
C86 C85 C88 120.00(18) . . ?
C84 C85 C86 120.8(2) . . ?
C84 C85 C88 119.19(17) . . ?
C97 C98 H98 118.9 . . ?
C99 C98 H98 118.9 . . ?
C99 C98 C97 122.28(18) . . ?
C105 C109 H109 118.6 . . ?
C110 C109 C105 122.8(2) . . ?
C110 C109 H109 118.6 . . ?
C94 C93 C95 118.35(19) . . ?
C94 C93 C92 120.7(2) . . ?
C92 C93 C95 120.9(2) . . ?
N9 C59 C58 115.22(18) . . ?
N9 C59 C60 121.95(19) . . ?
C60 C59 C58 122.8(2) . . ?
N2 C13 C12 115.08(17) . . ?
N2 C13 C14 121.4(2) . . ?
C14 C13 C12 123.5(2) . . ?
C98 C97 C102 115.67(19) . . ?
C98 C97 B1 122.25(17) . . ?
C102 C97 B1 122.08(17) . . ?
C101 C102 C97 122.24(19) . . ?
C101 C102 H102 118.9 . . ?
C97 C102 H102 118.9 . . ?
C94 C89 B1 120.59(18) . . ?
C90 C89 C94 115.0(2) . . ?
C90 C89 B1 124.31(19) . . ?
O10 C79 O9 126.5(2) . . ?
O10 C79 C80 117.39(19) . . ?
O9 C79 C80 116.14(19) . . ?
C139 C140 H140 121.0 . . ?
C139 C140 C141 118.0(2) . . ?
C141 C140 H140 121.0 . . ?
N10 C71 H71A 109.8 . . ?
N10 C71 H71B 109.8 . . ?
N10 C71 C72 109.52(17) . . ?
H71A C71 H71B 108.2 . . ?
C72 C71 H71A 109.8 . . ?
C72 C71 H71B 109.8 . . ?
C42 C43 H43 118.7 . . ?
C42 C43 C44 122.6(2) . . ?
C44 C43 H43 118.7 . . ?
O7 C77 O8 126.48(19) . . ?
O7 C77 C78 117.45(18) . . ?
O8 C77 C78 116.06(19) . . ?
C101 C100 H100 121.1 . . ?
C99 C100 C101 117.8(2) . . ?
C99 C100 H100 121.1 . . ?
C46 C45 H45 118.6 . . ?
C46 C45 C44 122.75(18) . . ?
C44 C45 H45 118.6 . . ?
C43 C44 C47 120.57(19) . . ?
C45 C44 C43 116.25(19) . . ?
C45 C44 C47 123.12(18) . . ?
C140 C139 C138 121.20(19) . . ?
C140 C139 C143 120.3(2) . . ?
C138 C139 C143 118.5(2) . . ?
C105 C106 H106 119.1 . . ?
C105 C106 C107 121.8(2) . . ?
C107 C106 H106 119.1 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 C2 110.64(16) . . ?
H11A C11 H11B 108.1 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C129 C134 H134 118.7 . . ?
C129 C134 C133 122.6(2) . . ?
C133 C134 H134 118.7 . . ?
C106 C107 C111 118.1(2) . . ?
C108 C107 C106 121.3(2) . . ?
C108 C107 C111 120.58(19) . . ?
C98 C99 C103 119.22(18) . . ?
C100 C99 C98 120.95(19) . . ?
C100 C99 C103 119.81(19) . . ?
N10 C64 C46 111.87(17) . . ?
N10 C64 H64A 109.2 . . ?
N10 C64 H64B 109.2 . . ?
C46 C64 H64A 109.2 . . ?
C46 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
N11 C66 C65 115.3(2) . . ?
N11 C66 C67 121.9(2) . . ?
C67 C66 C65 122.77(19) . . ?
C89 C90 H90 118.8 . . ?
C91 C90 C89 122.4(2) . . ?
C91 C90 H90 118.8 . . ?
C90 C91 C96 118.6(2) . . ?
C92 C91 C90 121.3(2) . . ?
C92 C91 C96 120.1(2) . . ?
N11 C70 H70 118.7 . . ?
N11 C70 C69 122.7(2) . . ?
C69 C70 H70 118.7 . . ?
C118 C117 C119 118.7(2) . . ?
C116 C117 C118 120.6(2) . . ?
C116 C117 C119 120.6(2) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 C59 118.9(2) . . ?
C61 C60 H60 120.5 . . ?
N8 C53 C52 115.58(17) . . ?
N8 C53 C54 121.5(2) . . ?
C54 C53 C52 122.9(2) . . ?
C142 C137 B2 122.91(18) . . ?
C138 C137 C142 115.4(2) . . ?
C138 C137 B2 121.4(2) . . ?
O1 C1 C2 120.45(18) . . ?
O1 C1 C6 120.9(2) . . ?
C2 C1 C6 118.7(2) . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.9(2) . . ?
C62 C61 H61 120.6 . . ?
N1 C12 C13 108.44(17) . . ?
N1 C12 H12A 110.0 . . ?
N1 C12 H12B 110.0 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N9 C63 H63 118.8 . . ?
N9 C63 C62 122.4(2) . . ?
C62 C63 H63 118.8 . . ?
N1 C18 H18A 109.2 . . ?
N1 C18 H18B 109.2 . . ?
N1 C18 C19 112.06(17) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C123 C122 H122 119.2 . . ?
C121 C122 H122 119.2 . . ?
C121 C122 C123 121.5(2) . . ?
O2 C37 O3 126.7(2) . . ?
O2 C37 C38 117.58(18) . . ?
O3 C37 C38 115.7(2) . . ?
C113 C114 H114 119.0 . . ?
C113 C114 C115 122.0(2) . . ?
C115 C114 H114 119.0 . . ?
N12 C72 C71 114.99(18) . . ?
N12 C72 C73 122.2(2) . . ?
C73 C72 C71 122.81(19) . . ?
C137 C142 H142 118.7 . . ?
C141 C142 C137 122.52(19) . . ?
C141 C142 H142 118.7 . . ?
C139 C138 C137 122.3(2) . . ?
C139 C138 H138 118.9 . . ?
C137 C138 H138 118.9 . . ?
F16 C104 F18 105.80(17) . . ?
F16 C104 C101 112.48(17) . . ?
F17 C104 F16 106.35(17) . . ?
F17 C104 F18 106.40(17) . . ?
F17 C104 C101 112.94(18) . . ?
F18 C104 C101 112.34(17) . . ?
F7 C95 F9 105.10(18) . . ?
F7 C95 C93 111.98(18) . . ?
F9 C95 C93 112.35(19) . . ?
F8 C95 F7 106.36(19) . . ?
F8 C95 F9 106.76(19) . . ?
F8 C95 C93 113.69(19) . . ?
N5 C26 C25 115.0(2) . . ?
N5 C26 C27 122.3(2) . . ?
C27 C26 C25 122.6(2) . . ?
C113 C118 H118 118.6 . . ?
C117 C118 C113 122.9(2) . . ?
C117 C118 H118 118.6 . . ?
C134 C129 C130 115.5(2) . . ?
C134 C129 B2 122.9(2) . . ?
C130 C129 B2 121.4(2) . . ?
F13 C103 F14 105.94(17) . . ?
F13 C103 F15 106.36(19) . . ?
F13 C103 C99 113.03(18) . . ?
F14 C103 C99 112.0(2) . . ?
F15 C103 F14 106.23(18) . . ?
F15 C103 C99 112.78(17) . . ?
C1 C2 C11 117.9(2) . . ?
C3 C2 C11 121.8(2) . . ?
C3 C2 C1 120.17(19) . . ?
C93 C92 H92 121.2 . . ?
C91 C92 C93 117.7(2) . . ?
C91 C92 H92 121.2 . . ?
N12 C76 H76 118.8 . . ?
N12 C76 C75 122.4(2) . . ?
C75 C76 H76 118.8 . . ?
C122 C123 C127 118.8(2) . . ?
C124 C123 C122 121.1(2) . . ?
C124 C123 C127 120.03(19) . . ?
N7 C51 C42 111.19(16) . . ?
N7 C51 H51A 109.4 . . ?
N7 C51 H51B 109.4 . . ?
C42 C51 H51A 109.4 . . ?
C42 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C122 C121 B2 124.80(19) . . ?
C126 C121 C122 116.01(19) . . ?
C126 C121 B2 119.13(19) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 C61 118.9(2) . . ?
C63 C62 H62 120.5 . . ?
C140 C141 C142 120.6(2) . . ?
C140 C141 C144 119.2(2) . . ?
C142 C141 C144 120.22(19) . . ?
F23 C112 C110 111.6(3) . . ?
F22 C112 F23 102.5(3) . . ?
F22 C112 C110 113.7(3) . . ?
F24 C112 F23 105.2(5) . . ?
F24 C112 F22 106.9(4) . . ?
F24 C112 C110 115.8(4) . . ?
F25 C112 C110 112.4(4) . . ?
F25 C112 F27 99.7(8) . . ?
F27 C112 C110 110.0(6) . . ?
F26 C112 C110 114.8(6) . . ?
F26 C112 F25 111.7(7) . . ?
F26 C112 F27 107.1(8) . . ?
N10 C65 C66 111.19(16) . . ?
N10 C65 H65A 109.4 . . ?
N10 C65 H65B 109.4 . . ?
C66 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C110 C108 H108 120.9 . . ?
C107 C108 C110 118.2(2) . . ?
C107 C108 H108 120.9 . . ?
C121 C126 H126 118.7 . . ?
C125 C126 C121 122.7(2) . . ?
C125 C126 H126 118.7 . . ?
N8 C57 H57 119.0 . . ?
N8 C57 C56 122.1(2) . . ?
C56 C57 H57 119.0 . . ?
C44 C47 C50 112.25(18) . . ?
C44 C47 C49 110.55(18) . . ?
C44 C47 C48 108.97(18) . . ?
C50 C47 C48 108.14(18) . . ?
C49 C47 C50 108.17(18) . . ?
C49 C47 C48 108.7(2) . . ?
C1 C6 C24 118.4(2) . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C24 121.92(19) . . ?
N3 C19 C18 116.13(19) . . ?
N3 C19 C20 122.3(2) . . ?
C20 C19 C18 121.5(2) . . ?
C134 C133 C135 119.2(2) . . ?
C132 C133 C134 120.7(2) . . ?
C132 C133 C135 120.1(2) . . ?
N4 C25 C26 112.07(17) . . ?
N4 C25 H25A 109.2 . . ?
N4 C25 H25B 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
F28 C119 F29 106.30(19) . . ?
F28 C119 C117 113.16(19) . . ?
F30 C119 F28 106.63(19) . . ?
F30 C119 F29 105.80(19) . . ?
F30 C119 C117 112.51(19) . . ?
F29 C119 C117 111.91(18) . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C114 C115 C120 119.9(2) . . ?
C116 C115 C114 121.0(2) . . ?
C116 C115 C120 119.0(2) . . ?
C117 C116 C115 118.0(2) . . ?
C117 C116 H116 121.0 . . ?
C115 C116 H116 121.0 . . ?
N2 C17 H17 118.8 . . ?
N2 C17 C16 122.5(2) . . ?
C16 C17 H17 118.8 . . ?
F58 C144 F56 107.0(7) . . ?
F58 C144 C141 114.9(5) . . ?
F58 C144 F57 100.4(6) . . ?
F56 C144 C141 118.4(4) . . ?
F56 C144 F57 100.4(6) . . ?
F57 C144 C141 113.4(5) . . ?
F55 C144 C141 109.9(3) . . ?
F54 C144 C141 112.9(4) . . ?
F54 C144 F55 104.5(5) . . ?
F52 C144 C141 111.7(4) . . ?
F52 C144 F55 107.3(5) . . ?
F52 C144 F54 110.2(6) . . ?
C57 C56 H56 120.7 . . ?
C55 C56 C57 118.7(2) . . ?
C55 C56 H56 120.7 . . ?
C126 C125 C128 119.3(2) . . ?
C124 C125 C126 120.4(2) . . ?
C124 C125 C128 120.38(19) . . ?
C30 C29 H29 120.5 . . ?
C30 C29 C28 118.9(2) . . ?
C28 C29 H29 120.5 . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.4(2) . . ?
C4 C3 H3 118.8 . . ?
C129 C130 H130 118.7 . . ?
C131 C130 C129 122.5(2) . . ?
C131 C130 H130 118.7 . . ?
F35 C127 C123 112.3(2) . . ?
F34 C127 F35 105.9(2) . . ?
F34 C127 C123 112.24(19) . . ?
F36 C127 F35 106.69(18) . . ?
F36 C127 F34 106.2(2) . . ?
F36 C127 C123 113.0(2) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 118.9(2) . . ?
C28 C27 H27 120.5 . . ?
N5 C30 C29 122.5(2) . . ?
N5 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.0(2) . . ?
C55 C54 H54 120.5 . . ?
F21 C111 F19 106.1(2) . . ?
F21 C111 C107 112.43(17) . . ?
F19 C111 C107 112.01(19) . . ?
F20 C111 F21 106.13(19) . . ?
F20 C111 F19 106.41(17) . . ?
F20 C111 C107 113.2(2) . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 119.1(2) . . ?
C68 C67 H67 120.5 . . ?
C70 C69 H69 120.7 . . ?
C70 C69 C68 118.7(2) . . ?
C68 C69 H69 120.7 . . ?
C17 C16 H16 120.8 . . ?
C15 C16 C17 118.3(2) . . ?
C15 C16 H16 120.8 . . ?
C123 C124 C125 118.29(19) . . ?
C123 C124 H124 120.9 . . ?
C125 C124 H124 120.9 . . ?
C6 C5 H5 118.5 . . ?
C6 C5 C4 123.0(2) . . ?
C4 C5 H5 118.5 . . ?
C56 C55 H55 120.4 . . ?
C54 C55 C56 119.2(2) . . ?
C54 C55 H55 120.4 . . ?
C3 C4 C5 116.2(2) . . ?
C3 C4 C7 122.9(2) . . ?
C5 C4 C7 120.9(2) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F37 C128 F38 104.9(2) . . ?
F37 C128 C125 112.64(18) . . ?
F38 C128 C125 112.8(2) . . ?
F39 C128 F37 105.8(2) . . ?
F39 C128 F38 106.88(19) . . ?
F39 C128 C125 113.2(2) . . ?
F50 C143 F49 104.7(2) . . ?
F50 C143 F51 105.93(18) . . ?
F50 C143 C139 112.93(18) . . ?
F49 C143 C139 113.06(18) . . ?
F51 C143 F49 106.7(2) . . ?
F51 C143 C139 112.9(2) . . ?
F12 C96 F10 105.4(2) . . ?
F12 C96 F11 106.0(2) . . ?
F12 C96 C91 113.7(2) . . ?
F10 C96 F11 106.7(2) . . ?
F10 C96 C91 112.30(19) . . ?
F11 C96 C91 112.11(19) . . ?
N3 C23 H23 118.9 . . ?
N3 C23 C22 122.2(2) . . ?
C22 C23 H23 118.9 . . ?
N6 C32 C31 115.5(2) . . ?
N6 C32 C33 121.3(3) . . ?
C33 C32 C31 123.2(2) . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C74 118.9(2) . . ?
C74 C73 H73 120.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N4 C31 C32 110.80(19) . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
N4 C24 C6 113.28(18) . . ?
N4 C24 H24A 108.9 . . ?
N4 C24 H24B 108.9 . . ?
C6 C24 H24A 108.9 . . ?
C6 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C67 C68 C69 118.8(2) . . ?
C67 C68 H68 120.6 . . ?
C69 C68 H68 120.6 . . ?
C29 C28 C27 118.9(2) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
F41 C135 F42 105.16(19) . . ?
F41 C135 F40 107.2(2) . . ?
F41 C135 C133 113.6(2) . . ?
F42 C135 C133 113.1(2) . . ?
F40 C135 F42 104.9(2) . . ?
F40 C135 C133 112.26(19) . . ?
O4 C39 C40 116.0(2) . . ?
O5 C39 O4 125.9(2) . . ?
O5 C39 C40 118.1(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C133 C132 H132 121.1 . . ?
C131 C132 C133 117.8(2) . . ?
C131 C132 H132 121.1 . . ?
C130 C131 C136 119.8(2) . . ?
C132 C131 C130 120.9(2) . . ?
C132 C131 C136 119.3(2) . . ?
F31 C120 F33 103.6(2) . . ?
F31 C120 C115 113.0(2) . . ?
F32 C120 F31 106.4(2) . . ?
F32 C120 F33 107.5(2) . . ?
F32 C120 C115 112.8(2) . . ?
F33 C120 C115 112.9(2) . . ?
C4 C7 C9 111.9(2) . . ?
C4 C7 C10 108.3(2) . . ?
C9 C7 C10 108.3(2) . . ?
C8 C7 C4 110.8(2) . . ?
C8 C7 C9 107.8(2) . . ?
C8 C7 C10 109.7(3) . . ?
C105 B1 C81 106.11(16) . . ?
C97 B1 C81 107.43(16) . . ?
C97 B1 C105 110.14(18) . . ?
C89 B1 C81 108.95(17) . . ?
C89 B1 C105 113.18(17) . . ?
C89 B1 C97 110.76(17) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(2) . . ?
C34 C33 H33 120.4 . . ?
C76 C75 H75 120.6 . . ?
C76 C75 C74 118.8(2) . . ?
C74 C75 H75 120.6 . . ?
C73 C74 C75 119.1(2) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
N6 C36 H36 118.9 . . ?
N6 C36 C35 122.2(2) . . ?
C35 C36 H36 118.9 . . ?
C23 C22 H22 120.5 . . ?
C23 C22 C21 119.0(2) . . ?
C21 C22 H22 120.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C113 B2 C121 109.05(17) . . ?
C137 B2 C113 105.44(17) . . ?
C137 B2 C121 114.33(18) . . ?
C129 B2 C113 112.13(18) . . ?
C129 B2 C137 111.72(18) . . ?
C129 B2 C121 104.31(16) . . ?
C20 C21 C22 119.1(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C36 C35 H35 120.6 . . ?
C36 C35 C34 118.9(3) . . ?
C34 C35 H35 120.6 . . ?
C33 C34 C35 119.2(2) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
F43 C136 C131 115.3(6) . . ?
F43 C136 F45 102.0(6) . . ?
F43 C136 F44 111.5(7) . . ?
F45 C136 C131 109.2(4) . . ?
F44 C136 C131 116.4(3) . . ?
F44 C136 F45 100.2(4) . . ?
F47 C136 C131 107.5(4) . . ?
F48 C136 C131 115.9(5) . . ?
F48 C136 F47 106.8(6) . . ?
F48 C136 F46 112.9(9) . . ?
F46 C136 C131 113.0(8) . . ?
F46 C136 F47 98.9(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
Ni4 O6 C41 C46 45.2(2) . . . . ?
Ni4 O6 C41 C42 -135.22(16) . . . . ?
Ni4 O10 C79 O9 21.4(3) . . . . ?
Ni4 O10 C79 C80 -158.73(15) . . . . ?
Ni4 O8 C77 O7 -2.7(3) . . . . ?
Ni4 O8 C77 C78 176.34(16) . . . . ?
Ni4 N11 C66 C65 -27.0(2) . . . . ?
Ni4 N11 C66 C67 153.67(17) . . . . ?
Ni4 N11 C70 C69 -151.64(18) . . . . ?
Ni4 N10 C71 C72 -46.32(18) . . . . ?
Ni4 N10 C64 C46 66.64(19) . . . . ?
Ni4 N10 C65 C66 -28.7(2) . . . . ?
Ni4 N12 C72 C71 -2.8(2) . . . . ?
Ni4 N12 C72 C73 177.00(19) . . . . ?
Ni4 N12 C76 C75 -176.43(19) . . . . ?
Ni3 O6 C41 C46 -128.89(17) . . . . ?
Ni3 O6 C41 C42 50.7(2) . . . . ?
Ni3 O7 C77 O8 35.0(3) . . . . ?
Ni3 O7 C77 C78 -144.02(17) . . . . ?
Ni3 O9 C79 O10 11.3(3) . . . . ?
Ni3 O9 C79 C80 -168.52(15) . . . . ?
Ni3 N7 C58 C59 -33.58(19) . . . . ?
Ni3 N7 C52 C53 -45.88(18) . . . . ?
Ni3 N7 C51 C42 61.71(19) . . . . ?
Ni3 N9 C59 C58 -22.8(2) . . . . ?
Ni3 N9 C59 C60 157.84(16) . . . . ?
Ni3 N9 C63 C62 -155.38(17) . . . . ?
Ni3 N8 C53 C52 7.6(2) . . . . ?
Ni3 N8 C53 C54 -172.64(17) . . . . ?
Ni3 N8 C57 C56 172.89(16) . . . . ?
Ni1 O1 C1 C2 52.6(2) . . . . ?
Ni1 O1 C1 C6 -125.62(18) . . . . ?
Ni1 O2 C37 O3 19.7(4) . . . . ?
Ni1 O2 C37 C38 -160.74(16) . . . . ?
Ni1 O4 C39 O5 -17.6(4) . . . . ?
Ni1 O4 C39 C40 161.78(19) . . . . ?
Ni1 N2 C13 C12 1.0(2) . . . . ?
Ni1 N2 C13 C14 -179.58(17) . . . . ?
Ni1 N2 C17 C16 179.69(17) . . . . ?
Ni1 N1 C11 C2 62.9(2) . . . . ?
Ni1 N1 C12 C13 -48.08(18) . . . . ?
Ni1 N1 C18 C19 -27.7(2) . . . . ?
Ni1 N3 C19 C18 -10.9(2) . . . . ?
Ni1 N3 C19 C20 171.22(18) . . . . ?
Ni1 N3 C23 C22 -170.62(18) . . . . ?
Ni2 O1 C1 C2 -136.24(17) . . . . ?
Ni2 O1 C1 C6 45.6(3) . . . . ?
Ni2 O3 C37 O2 2.1(4) . . . . ?
Ni2 O3 C37 C38 -177.46(16) . . . . ?
Ni2 O5 C39 O4 40.4(4) . . . . ?
Ni2 O5 C39 C40 -138.9(2) . . . . ?
Ni2 N5 C26 C25 -21.0(2) . . . . ?
Ni2 N5 C26 C27 160.92(19) . . . . ?
Ni2 N5 C30 C29 -159.89(18) . . . . ?
Ni2 N4 C25 C26 -30.4(2) . . . . ?
Ni2 N4 C31 C32 -43.0(2) . . . . ?
Ni2 N4 C24 C6 62.4(2) . . . . ?
Ni2 N6 C32 C31 3.6(3) . . . . ?
Ni2 N6 C32 C33 -174.06(19) . . . . ?
Ni2 N6 C36 C35 171.8(2) . . . . ?
F4 C88 C85 C86 -117.11(19) . . . . ?
F4 C88 C85 C84 62.7(2) . . . . ?
F5 C88 C85 C86 3.1(3) . . . . ?
F5 C88 C85 C84 -177.04(17) . . . . ?
F6 C88 C85 C86 124.46(19) . . . . ?
F6 C88 C85 C84 -55.7(2) . . . . ?
O6 C41 C42 C43 -177.23(18) . . . . ?
O6 C41 C42 C51 1.5(3) . . . . ?
O1 C1 C2 C11 0.8(3) . . . . ?
O1 C1 C2 C3 -175.55(19) . . . . ?
O1 C1 C6 C5 176.3(2) . . . . ?
O1 C1 C6 C24 1.2(3) . . . . ?
N7 C58 C59 N9 38.9(2) . . . . ?
N7 C58 C59 C60 -141.7(2) . . . . ?
N7 C52 C53 N8 26.8(3) . . . . ?
N7 C52 C53 C54 -152.9(2) . . . . ?
N9 C59 C60 C61 0.2(3) . . . . ?
N9 C63 C62 C61 -0.1(3) . . . . ?
N11 C66 C65 N10 38.3(2) . . . . ?
N11 C66 C67 C68 0.2(3) . . . . ?
N11 C70 C69 C68 0.9(4) . . . . ?
N10 C71 C72 N12 34.4(3) . . . . ?
N10 C71 C72 C73 -145.4(2) . . . . ?
N5 C26 C25 N4 35.2(3) . . . . ?
N5 C26 C27 C28 1.5(4) . . . . ?
N8 C53 C54 C55 -1.4(3) . . . . ?
N8 C57 C56 C55 -0.8(3) . . . . ?
N2 C13 C12 N1 33.1(3) . . . . ?
N2 C13 C14 C15 -0.3(3) . . . . ?
N2 C17 C16 C15 0.0(4) . . . . ?
N1 C11 C2 C1 -65.7(3) . . . . ?
N1 C11 C2 C3 110.6(2) . . . . ?
N1 C18 C19 N3 26.3(3) . . . . ?
N1 C18 C19 C20 -155.8(2) . . . . ?
N12 C72 C73 C74 -0.4(4) . . . . ?
N12 C76 C75 C74 0.2(4) . . . . ?
N3 C19 C20 C21 0.4(4) . . . . ?
N3 C23 C22 C21 0.5(4) . . . . ?
N6 C32 C31 N4 27.8(3) . . . . ?
N6 C32 C33 C34 1.3(4) . . . . ?
N6 C36 C35 C34 1.1(4) . . . . ?
C81 C86 C85 C88 178.89(18) . . . . ?
C81 C86 C85 C84 -0.9(3) . . . . ?
C83 C84 C85 C86 -0.3(3) . . . . ?
C83 C84 C85 C88 179.85(18) . . . . ?
C86 C81 C82 C83 -0.4(3) . . . . ?
C86 C81 B1 C105 -34.1(3) . . . . ?
C86 C81 B1 C97 83.6(2) . . . . ?
C86 C81 B1 C89 -156.32(18) . . . . ?
C46 C41 C42 C43 2.4(3) . . . . ?
C46 C41 C42 C51 -178.91(18) . . . . ?
C46 C45 C44 C43 1.5(3) . . . . ?
C46 C45 C44 C47 -175.5(2) . . . . ?
C105 C106 C107 C108 -0.3(3) . . . . ?
C105 C106 C107 C111 -177.73(18) . . . . ?
C84 C83 C82 C81 -0.8(3) . . . . ?
C84 C83 C87 F1 -177.87(18) . . . . ?
C84 C83 C87 F2 60.4(3) . . . . ?
C84 C83 C87 F3 -58.2(3) . . . . ?
C82 C81 C86 C85 1.3(3) . . . . ?
C82 C81 B1 C105 152.13(19) . . . . ?
C82 C81 B1 C97 -90.1(2) . . . . ?
C82 C81 B1 C89 30.0(3) . . . . ?
C82 C83 C84 C85 1.2(3) . . . . ?
C82 C83 C87 F1 1.9(3) . . . . ?
C82 C83 C87 F2 -119.9(2) . . . . ?
C82 C83 C87 F3 121.6(2) . . . . ?
C94 C93 C95 F7 -54.0(3) . . . . ?
C94 C93 C95 F9 64.0(2) . . . . ?
C94 C93 C95 F8 -174.57(19) . . . . ?
C94 C93 C92 C91 0.6(3) . . . . ?
C94 C89 C90 C91 0.2(3) . . . . ?
C94 C89 B1 C81 45.4(2) . . . . ?
C94 C89 B1 C105 -72.4(2) . . . . ?
C94 C89 B1 C97 163.33(17) . . . . ?
C41 C46 C45 C44 0.2(3) . . . . ?
C41 C46 C64 N10 -60.2(2) . . . . ?
C41 C42 C43 C44 -0.7(3) . . . . ?
C41 C42 C51 N7 -62.7(2) . . . . ?
C101 C100 C99 C98 1.1(3) . . . . ?
C101 C100 C99 C103 179.6(2) . . . . ?
C58 N7 C52 C53 69.5(2) . . . . ?
C58 N7 C51 C42 -58.0(2) . . . . ?
C58 C59 C60 C61 -179.13(19) . . . . ?
C113 C114 C115 C116 -0.3(3) . . . . ?
C113 C114 C115 C120 174.8(2) . . . . ?
C52 N7 C58 C59 -146.85(18) . . . . ?
C52 N7 C51 C42 177.72(17) . . . . ?
C52 C53 C54 C55 178.3(2) . . . . ?
C42 C43 C44 C45 -1.3(3) . . . . ?
C42 C43 C44 C47 175.8(2) . . . . ?
C87 C83 C84 C85 -179.08(18) . . . . ?
C87 C83 C82 C81 179.43(19) . . . . ?
C98 C97 C102 C101 1.4(3) . . . . ?
C98 C97 B1 C81 -158.98(19) . . . . ?
C98 C97 B1 C105 -43.8(3) . . . . ?
C98 C97 B1 C89 82.1(2) . . . . ?
C98 C99 C103 F13 69.6(3) . . . . ?
C98 C99 C103 F14 -50.0(3) . . . . ?
C98 C99 C103 F15 -169.7(2) . . . . ?
C109 C105 C106 C107 -3.2(3) . . . . ?
C109 C105 B1 C81 78.0(2) . . . . ?
C109 C105 B1 C97 -38.0(2) . . . . ?
C109 C105 B1 C89 -162.58(18) . . . . ?
C109 C110 C112 F23 -61.6(4) . . . . ?
C109 C110 C112 F22 53.8(4) . . . . ?
C109 C110 C112 F24 178.2(6) . . . . ?
C109 C110 C112 F25 92.0(11) . . . . ?
C109 C110 C112 F27 -157.9(6) . . . . ?
C109 C110 C112 F26 -37.1(10) . . . . ?
C109 C110 C108 C107 -0.8(3) . . . . ?
C93 C94 C89 C90 -0.1(3) . . . . ?
C93 C94 C89 B1 -176.60(18) . . . . ?
C59 N9 C63 C62 1.1(3) . . . . ?
C59 C60 C61 C62 0.9(3) . . . . ?
C13 N2 C17 C16 0.1(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C97 C98 C99 C100 -0.2(3) . . . . ?
C97 C98 C99 C103 -178.7(2) . . . . ?
C102 C101 C100 C99 -0.6(3) . . . . ?
C102 C101 C104 F16 -10.9(3) . . . . ?
C102 C101 C104 F17 -131.3(2) . . . . ?
C102 C101 C104 F18 108.4(2) . . . . ?
C102 C97 B1 C81 21.0(3) . . . . ?
C102 C97 B1 C105 136.1(2) . . . . ?
C102 C97 B1 C89 -97.9(2) . . . . ?
C89 C94 C93 C95 177.60(18) . . . . ?
C89 C94 C93 C92 -0.3(3) . . . . ?
C89 C90 C91 C92 0.0(3) . . . . ?
C89 C90 C91 C96 -179.24(18) . . . . ?
C140 C139 C138 C137 0.5(3) . . . . ?
C140 C139 C143 F50 127.0(2) . . . . ?
C140 C139 C143 F49 -114.4(2) . . . . ?
C140 C139 C143 F51 6.9(3) . . . . ?
C140 C141 C144 F58 125.4(8) . . . . ?
C140 C141 C144 F56 -2.7(10) . . . . ?
C140 C141 C144 F57 -119.9(7) . . . . ?
C140 C141 C144 F55 30.6(6) . . . . ?
C140 C141 C144 F54 146.9(5) . . . . ?
C140 C141 C144 F52 -88.3(8) . . . . ?
C71 N10 C64 C46 -178.82(16) . . . . ?
C71 N10 C65 C66 -142.68(17) . . . . ?
C71 C72 C73 C74 179.4(2) . . . . ?
C43 C42 C51 N7 115.9(2) . . . . ?
C43 C44 C47 C50 174.5(2) . . . . ?
C43 C44 C47 C49 53.6(3) . . . . ?
C43 C44 C47 C48 -65.8(3) . . . . ?
C100 C101 C102 C97 -0.6(3) . . . . ?
C100 C101 C104 F16 169.5(2) . . . . ?
C100 C101 C104 F17 49.1(3) . . . . ?
C100 C101 C104 F18 -71.2(3) . . . . ?
C100 C99 C103 F13 -108.9(2) . . . . ?
C100 C99 C103 F14 131.5(2) . . . . ?
C100 C99 C103 F15 11.8(3) . . . . ?
C45 C46 C41 O6 177.43(18) . . . . ?
C45 C46 C41 C42 -2.2(3) . . . . ?
C45 C46 C64 N10 121.8(2) . . . . ?
C45 C44 C47 C50 -8.7(3) . . . . ?
C45 C44 C47 C49 -129.5(2) . . . . ?
C45 C44 C47 C48 111.1(2) . . . . ?
C139 C140 C141 C142 -0.2(3) . . . . ?
C139 C140 C141 C144 179.00(19) . . . . ?
C106 C105 C109 C110 4.8(3) . . . . ?
C106 C105 B1 C81 -90.5(2) . . . . ?
C106 C105 B1 C97 153.51(18) . . . . ?
C106 C105 B1 C89 28.9(3) . . . . ?
C106 C107 C108 C110 2.4(3) . . . . ?
C106 C107 C111 F21 61.7(3) . . . . ?
C106 C107 C111 F19 -57.7(3) . . . . ?
C106 C107 C111 F20 -177.99(19) . . . . ?
C11 N1 C12 C13 -166.27(18) . . . . ?
C11 N1 C18 C19 93.6(2) . . . . ?
C11 C2 C3 C4 -177.3(2) . . . . ?
C134 C129 C130 C131 -2.7(3) . . . . ?
C134 C129 B2 C113 31.5(3) . . . . ?
C134 C129 B2 C137 149.59(19) . . . . ?
C134 C129 B2 C121 -86.4(2) . . . . ?
C134 C133 C135 F41 -159.93(19) . . . . ?
C134 C133 C135 F42 -40.2(3) . . . . ?
C134 C133 C135 F40 78.3(3) . . . . ?
C134 C133 C132 C131 -1.4(3) . . . . ?
C99 C98 C97 C102 -1.0(3) . . . . ?
C99 C98 C97 B1 179.0(2) . . . . ?
C64 N10 C71 C72 -165.05(17) . . . . ?
C64 N10 C65 C66 93.30(19) . . . . ?
C64 C46 C41 O6 -0.6(3) . . . . ?
C64 C46 C41 C42 179.79(18) . . . . ?
C64 C46 C45 C44 178.2(2) . . . . ?
C66 N11 C70 C69 0.8(3) . . . . ?
C66 C67 C68 C69 1.5(3) . . . . ?
C90 C89 B1 C81 -130.78(19) . . . . ?
C90 C89 B1 C105 111.4(2) . . . . ?
C90 C89 B1 C97 -12.8(3) . . . . ?
C90 C91 C92 C93 -0.5(3) . . . . ?
C90 C91 C96 F12 175.85(19) . . . . ?
C90 C91 C96 F10 56.2(3) . . . . ?
C90 C91 C96 F11 -63.9(3) . . . . ?
C70 N11 C66 C65 177.92(18) . . . . ?
C70 N11 C66 C67 -1.4(3) . . . . ?
C70 C69 C68 C67 -2.1(4) . . . . ?
C60 C61 C62 C63 -0.9(3) . . . . ?
C53 N8 C57 C56 -1.1(3) . . . . ?
C53 C54 C55 C56 -0.6(3) . . . . ?
C137 C142 C141 C140 -0.2(3) . . . . ?
C137 C142 C141 C144 -179.43(19) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C1 C6 C5 C4 -0.4(3) . . . . ?
C1 C6 C24 N4 -60.8(3) . . . . ?
C12 N1 C11 C2 177.26(18) . . . . ?
C12 N1 C18 C19 -140.66(18) . . . . ?
C12 C13 C14 C15 179.0(2) . . . . ?
C63 N9 C59 C58 178.20(18) . . . . ?
C63 N9 C59 C60 -1.1(3) . . . . ?
C18 N1 C11 C2 -58.3(2) . . . . ?
C18 N1 C12 C13 68.8(2) . . . . ?
C18 C19 C20 C21 -177.4(2) . . . . ?
C122 C123 C127 F35 46.1(3) . . . . ?
C122 C123 C127 F34 -73.1(3) . . . . ?
C122 C123 C127 F36 166.8(2) . . . . ?
C122 C123 C124 C125 -1.2(3) . . . . ?
C122 C121 C126 C125 -3.2(3) . . . . ?
C122 C121 B2 C113 144.6(2) . . . . ?
C122 C121 B2 C137 26.9(3) . . . . ?
C122 C121 B2 C129 -95.4(2) . . . . ?
C114 C113 C118 C117 -2.7(3) . . . . ?
C114 C113 B2 C137 -89.3(2) . . . . ?
C114 C113 B2 C129 32.4(3) . . . . ?
C114 C113 B2 C121 147.4(2) . . . . ?
C114 C115 C116 C117 -1.1(3) . . . . ?
C114 C115 C120 F31 46.7(3) . . . . ?
C114 C115 C120 F32 -74.0(3) . . . . ?
C114 C115 C120 F33 163.8(2) . . . . ?
C72 N12 C76 C75 0.3(3) . . . . ?
C72 C73 C74 C75 0.9(4) . . . . ?
C142 C137 C138 C139 -0.9(3) . . . . ?
C142 C137 B2 C113 -85.0(2) . . . . ?
C142 C137 B2 C129 152.98(18) . . . . ?
C142 C137 B2 C121 34.8(3) . . . . ?
C142 C141 C144 F58 -55.4(8) . . . . ?
C142 C141 C144 F56 176.5(9) . . . . ?
C142 C141 C144 F57 59.4(7) . . . . ?
C142 C141 C144 F55 -150.2(6) . . . . ?
C142 C141 C144 F54 -33.9(5) . . . . ?
C142 C141 C144 F52 90.9(8) . . . . ?
C138 C139 C143 F50 -53.7(3) . . . . ?
C138 C139 C143 F49 64.9(3) . . . . ?
C138 C139 C143 F51 -173.9(2) . . . . ?
C138 C137 C142 C141 0.8(3) . . . . ?
C138 C137 B2 C113 88.9(2) . . . . ?
C138 C137 B2 C129 -33.1(3) . . . . ?
C138 C137 B2 C121 -151.28(19) . . . . ?
C104 C101 C102 C97 179.8(2) . . . . ?
C104 C101 C100 C99 178.9(2) . . . . ?
C95 C93 C92 C91 -177.27(19) . . . . ?
C26 N5 C30 C29 0.2(3) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C118 C113 C114 C115 2.2(3) . . . . ?
C118 C113 B2 C137 90.6(2) . . . . ?
C118 C113 B2 C129 -147.63(19) . . . . ?
C118 C113 B2 C121 -32.6(3) . . . . ?
C118 C117 C119 F28 -176.2(2) . . . . ?
C118 C117 C119 F30 -55.3(3) . . . . ?
C118 C117 C119 F29 63.7(3) . . . . ?
C118 C117 C116 C115 0.5(3) . . . . ?
C129 C134 C133 C135 -179.85(19) . . . . ?
C129 C134 C133 C132 -0.3(3) . . . . ?
C129 C130 C131 C132 1.1(3) . . . . ?
C129 C130 C131 C136 -179.1(2) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
C2 C1 C6 C24 -176.98(19) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C2 C3 C4 C7 178.2(2) . . . . ?
C92 C93 C95 F7 123.9(2) . . . . ?
C92 C93 C95 F9 -118.0(2) . . . . ?
C92 C93 C95 F8 3.4(3) . . . . ?
C92 C91 C96 F12 -3.4(3) . . . . ?
C92 C91 C96 F10 -123.1(2) . . . . ?
C92 C91 C96 F11 116.8(2) . . . . ?
C76 N12 C72 C71 180.0(2) . . . . ?
C76 N12 C72 C73 -0.2(3) . . . . ?
C76 C75 C74 C73 -0.8(4) . . . . ?
C123 C122 C121 C126 1.8(3) . . . . ?
C123 C122 C121 B2 179.2(2) . . . . ?
C51 N7 C58 C59 89.1(2) . . . . ?
C51 N7 C52 C53 -166.85(17) . . . . ?
C51 C42 C43 C44 -179.29(19) . . . . ?
C121 C122 C123 C127 177.5(2) . . . . ?
C121 C122 C123 C124 0.3(3) . . . . ?
C121 C126 C125 C124 2.4(4) . . . . ?
C121 C126 C125 C128 -177.0(2) . . . . ?
C141 C140 C139 C138 0.1(3) . . . . ?
C141 C140 C139 C143 179.32(18) . . . . ?
C112 C110 C109 C105 174.65(18) . . . . ?
C112 C110 C108 C107 -178.40(19) . . . . ?
C65 N10 C71 C72 70.3(2) . . . . ?
C65 N10 C64 C46 -54.0(2) . . . . ?
C65 C66 C67 C68 -179.0(2) . . . . ?
C108 C110 C109 C105 -3.0(3) . . . . ?
C108 C110 C112 F23 116.0(4) . . . . ?
C108 C110 C112 F22 -128.6(4) . . . . ?
C108 C110 C112 F24 -4.2(6) . . . . ?
C108 C110 C112 F25 -90.4(11) . . . . ?
C108 C110 C112 F27 19.7(6) . . . . ?
C108 C110 C112 F26 140.5(10) . . . . ?
C108 C107 C111 F21 -115.7(2) . . . . ?
C108 C107 C111 F19 124.9(2) . . . . ?
C108 C107 C111 F20 4.6(3) . . . . ?
C126 C121 B2 C113 -38.1(3) . . . . ?
C126 C121 B2 C137 -155.8(2) . . . . ?
C126 C121 B2 C129 81.9(2) . . . . ?
C126 C125 C124 C123 -0.1(3) . . . . ?
C126 C125 C128 F37 34.1(3) . . . . ?
C126 C125 C128 F38 152.7(2) . . . . ?
C126 C125 C128 F39 -85.8(3) . . . . ?
C57 N8 C53 C52 -177.52(19) . . . . ?
C57 N8 C53 C54 2.2(3) . . . . ?
C57 C56 C55 C54 1.6(3) . . . . ?
C6 C1 C2 C11 179.02(19) . . . . ?
C6 C1 C2 C3 2.7(3) . . . . ?
C6 C5 C4 C3 2.0(3) . . . . ?
C6 C5 C4 C7 -177.4(2) . . . . ?
C19 N3 C23 C22 -1.9(3) . . . . ?
C19 C20 C21 C22 -1.8(4) . . . . ?
C133 C134 C129 C130 2.3(3) . . . . ?
C133 C134 C129 B2 177.05(18) . . . . ?
C133 C132 C131 C130 1.0(3) . . . . ?
C133 C132 C131 C136 -178.8(2) . . . . ?
C25 N4 C31 C32 73.3(2) . . . . ?
C25 N4 C24 C6 -58.3(2) . . . . ?
C25 C26 C27 C28 -176.4(2) . . . . ?
C119 C117 C118 C113 -174.9(2) . . . . ?
C119 C117 C116 C115 176.8(2) . . . . ?
C14 C13 C12 N1 -146.3(2) . . . . ?
C116 C117 C118 C113 1.4(3) . . . . ?
C116 C117 C119 F28 7.4(3) . . . . ?
C116 C117 C119 F30 128.4(2) . . . . ?
C116 C117 C119 F29 -112.6(2) . . . . ?
C116 C115 C120 F31 -138.0(2) . . . . ?
C116 C115 C120 F32 101.3(3) . . . . ?
C116 C115 C120 F33 -20.9(3) . . . . ?
C17 N2 C13 C12 -179.36(19) . . . . ?
C17 N2 C13 C14 0.0(3) . . . . ?
C17 C16 C15 C14 -0.2(3) . . . . ?
C3 C4 C7 C9 -11.1(3) . . . . ?
C3 C4 C7 C10 108.2(3) . . . . ?
C3 C4 C7 C8 -131.4(3) . . . . ?
C130 C129 B2 C113 -154.05(19) . . . . ?
C130 C129 B2 C137 -35.9(3) . . . . ?
C130 C129 B2 C121 88.1(2) . . . . ?
C130 C131 C136 F43 139.9(8) . . . . ?
C130 C131 C136 F45 -106.0(5) . . . . ?
C130 C131 C136 F44 6.5(7) . . . . ?
C130 C131 C136 F47 48.6(8) . . . . ?
C130 C131 C136 F48 -70.7(10) . . . . ?
C130 C131 C136 F46 156.6(9) . . . . ?
C127 C123 C124 C125 -178.4(2) . . . . ?
C27 C26 C25 N4 -146.7(2) . . . . ?
C30 N5 C26 C25 176.8(2) . . . . ?
C30 N5 C26 C27 -1.3(3) . . . . ?
C30 C29 C28 C27 -0.5(4) . . . . ?
C111 C107 C108 C110 179.73(19) . . . . ?
C67 C66 C65 N10 -142.4(2) . . . . ?
C124 C123 C127 F35 -136.7(2) . . . . ?
C124 C123 C127 F34 104.1(3) . . . . ?
C124 C123 C127 F36 -15.9(3) . . . . ?
C124 C125 C128 F37 -145.2(2) . . . . ?
C124 C125 C128 F38 -26.7(3) . . . . ?
C124 C125 C128 F39 94.8(3) . . . . ?
C5 C6 C24 N4 124.3(2) . . . . ?
C5 C4 C7 C9 168.3(2) . . . . ?
C5 C4 C7 C10 -72.4(3) . . . . ?
C5 C4 C7 C8 48.0(3) . . . . ?
C128 C125 C124 C123 179.3(2) . . . . ?
C143 C139 C138 C137 -178.75(19) . . . . ?
C96 C91 C92 C93 178.81(19) . . . . ?
C23 N3 C19 C18 179.39(18) . . . . ?
C23 N3 C19 C20 1.5(3) . . . . ?
C23 C22 C21 C20 1.3(4) . . . . ?
C32 N6 C36 C35 -0.5(4) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C31 N4 C25 C26 -144.0(2) . . . . ?
C31 N4 C24 C6 177.77(18) . . . . ?
C31 C32 C33 C34 -176.3(3) . . . . ?
C24 N4 C25 C26 91.6(2) . . . . ?
C24 N4 C31 C32 -162.31(18) . . . . ?
C24 C6 C5 C4 174.5(2) . . . . ?
C28 C29 C30 N5 0.7(4) . . . . ?
C135 C133 C132 C131 178.2(2) . . . . ?
C132 C133 C135 F41 20.5(3) . . . . ?
C132 C133 C135 F42 140.3(2) . . . . ?
C132 C133 C135 F40 -101.3(3) . . . . ?
C132 C131 C136 F43 -40.3(8) . . . . ?
C132 C131 C136 F45 73.8(5) . . . . ?
C132 C131 C136 F44 -173.7(6) . . . . ?
C132 C131 C136 F47 -131.6(8) . . . . ?
C132 C131 C136 F48 109.1(10) . . . . ?
C132 C131 C136 F46 -23.6(9) . . . . ?
C120 C115 C116 C117 -176.3(2) . . . . ?
B1 C81 C86 C85 -172.85(18) . . . . ?
B1 C81 C82 C83 173.61(19) . . . . ?
B1 C105 C109 C110 -164.52(18) . . . . ?
B1 C105 C106 C107 165.78(18) . . . . ?
B1 C97 C102 C101 -178.6(2) . . . . ?
B1 C89 C90 C91 176.59(18) . . . . ?
C33 C32 C31 N4 -154.5(2) . . . . ?
C36 N6 C32 C31 177.0(2) . . . . ?
C36 N6 C32 C33 -0.7(4) . . . . ?
C36 C35 C34 C33 -0.5(4) . . . . ?
B2 C113 C114 C115 -177.9(2) . . . . ?
B2 C113 C118 C117 177.4(2) . . . . ?
B2 C137 C142 C141 175.02(19) . . . . ?
B2 C137 C138 C139 -175.25(19) . . . . ?
B2 C129 C130 C131 -177.5(2) . . . . ?
B2 C121 C126 C125 179.3(2) . . . . ?

_smtbx_masks_special_details     ?
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 0.500 0.000 1.000 653.0 126.3 '3 Et2O'
2 0.152 0.292 0.159 20.9 0.0 ?
3 -0.152 0.708 0.841 20.9 0.0 ?
4 0.243 0.372 0.401 22.5 0.0 ?
5 0.258 0.936 0.719 13.0 0.0 ?
6 0.500 0.500 0.500 7.2 0.0 ?
7 0.757 0.628 0.599 22.5 0.0 ?
8 0.742 0.064 0.281 13.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.909
_oxdiff_exptl_absorpt_empirical_full_min 0.579
