# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_gc_43_f
_database_code_depnum_ccdc_archive 'CCDC 1998317'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2021-02-26 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-04-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
b.kauffmann@iecb.u-bordeaux.fr
_chemical_name_common            ?
_chemical_name_systematic        gc43
_chemical_formula_moiety         'C31 H25 F6 N3 Ni O3, C31 H24 F6.099 N3 Ni O3'
_chemical_formula_sum            'C62 H49 F12.10 N6 Ni2 O6'
_chemical_formula_weight         1321.34
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H25 F6 N3 O3 Ni'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0192 0.0096 '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 0.0755 0.0553 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0330 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0936 0.5242 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0517 0.0336 '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                   15.4863(2)
_cell_length_b                   16.5824(3)
_cell_length_c                   22.2267(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5707.82(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36219
_cell_measurement_temperature    130
_cell_measurement_theta_max      73.7090
_cell_measurement_theta_min      2.6330
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41119
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.339
_diffrn_reflns_theta_min         3.325
_diffrn_ambient_temperature      130
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -193.00 -13.00   1.00   10.00    -- -103.00  24.00-144.00  180
  2  ω   -124.00  56.00   1.00    2.00    --  -34.00  60.00 144.00  180
  3  ω   -193.00 -13.00   1.00   10.00    -- -103.00  60.00 144.00  180
  4  ω   -193.00 -36.00   1.00   10.00    -- -103.00  60.00 -72.00  157
  5  ω   -193.00 -13.00   1.00   10.00    -- -103.00  60.00-144.00  180
  6  ω   -124.00  56.00   1.00    2.00    --  -34.00  36.00-180.00  180
  7  ω   -173.00 -83.00   1.00   10.00    -- -103.00  24.00 -36.00   90
  8  ω   -140.00 -34.00   1.00   10.00    -- -103.00  48.00-108.00  106
  9  ω   -193.00-148.00   1.00   10.00    -- -103.00  36.00-180.00   45
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku FRX'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0296346000
_diffrn_orient_matrix_UB_12      0.0450572000
_diffrn_orient_matrix_UB_13      0.0569612000
_diffrn_orient_matrix_UB_21      0.0853467000
_diffrn_orient_matrix_UB_22      -0.0223334000
_diffrn_orient_matrix_UB_23      0.0313664000
_diffrn_orient_matrix_UB_31      0.0415237000
_diffrn_orient_matrix_UB_32      0.0781995000
_diffrn_orient_matrix_UB_33      -0.0239357000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rigaku FRX'
_diffrn_source_type              'Rotating anode (Cu) X-ray Source'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.892
_reflns_number_gt                10922
_reflns_number_total             10949
_reflns_odcompleteness_completeness 98.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.17
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 4598 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(7)
_refine_ls_extinction_coef       0.00094(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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         10949
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.099
_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)+(0.0388P)²+3.5224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F2-C5 \\sim F1-C5
 with sigma of 0.02
 F4-C5 \\sim F3-C5
 with sigma of 0.02
 C5-F6 \\sim C5-F5
 with sigma of 0.02
 F16-C02A \\sim F13-C0AA
 with sigma of 0.02
 F15-C02A \\sim F11-C0AA
 with sigma of 0.02
 C014-C02A \\sim C014-C0AA
 with sigma of 0.02
 F1Z-C02A \\sim F14-C0AA
 with sigma of 0.02
 F16-F15 \\sim F13-F11
 with sigma of 0.04
 F16-C014 \\sim F13-C014
 with sigma of 0.04
 F16-F1Z \\sim F13-F14
 with sigma of 0.04
 F15-C014 \\sim F11-C014
 with sigma of 0.04
 F15-F1Z \\sim F11-F14
 with sigma of 0.04
 C014-F1Z \\sim C014-F14
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C01L
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F4, F2, F6, F3, F1, F5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01L, C5, F4, F2, F6, F3, F1, F5
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 F3, F5, F4, F6, F1, F2, C5
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 F14, F11, C0AA, F13, C02A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F3)=Sof(F1)=Sof(F5)=1-FVAR(1)
 Sof(F4)=Sof(F2)=Sof(F6)=FVAR(1)
 Sof(F13)=Sof(F11)=Sof(F14)=Sof(C0AA)=1-FVAR(2)
 Sof(F16)=Sof(F15)=Sof(F1Z)=Sof(C02A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C01M(H01M), C01R(H01R), C01X(H01X), C013(H013)
5.b Secondary CH2 refined with riding coordinates:
 C00Y(H00A,H00B), C01C(H01H,H01J), C01E(H01A,H01B), C01Q(H01C,H01D), C01W(H01E,
 H01F), C018(H01P,H01Q), C022(H02A,H02E), C023(H02F,H02G), C024(H02H,H02I),
 C026(H02J,H02K)
5.c Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00S(H00S), C00V(H00V), C00X(H00X), C01A(H01G), C01D(H01K),
 C01F(H01L), C01I(H01I), C01J(H01O), C01N(H01N), C01S(H01S), C01T(H01T),
 C01U(H01U), C02B(H02B), C02C(H02C), C02D(H02D), C010(H010), C011(H011),
 C015(H015), C016(H016), C017(H017), C020(H020), C025(H025), C027(H027),
 C028(H028)
;
_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
Ni01 Ni 0.23593(3) 0.75587(3) 0.68937(2) 0.02154(11) Uani 1 1 d . . . . .
Ni02 Ni 0.50801(3) 0.43947(3) 0.49712(2) 0.02296(12) Uani 1 1 d . . . . .
F17 F 0.48595(18) 0.69220(14) 0.82825(12) 0.0641(7) Uani 1 1 d . . . . .
F7 F 0.49052(19) 0.74824(15) 0.66268(12) 0.0674(7) Uani 1 1 d . . . . .
F8 F 0.45490(18) 0.68595(19) 0.58227(15) 0.0792(9) Uani 1 1 d . . . . .
F18 F 0.50494(14) 0.59610(15) 0.89134(9) 0.0506(5) Uani 1 1 d . . . . .
F10 F 0.45680(18) 0.26144(16) 0.36220(10) 0.0453(9) Uani 0.839(8) 1 d . . . A 1
F19 F 0.05645(15) 0.87585(15) 0.57258(9) 0.0515(5) Uani 1 1 d . . . . .
O00C O 0.49176(15) 0.50387(15) 0.66428(9) 0.0365(5) Uani 1 1 d . . . . .
O00D O 0.26649(17) 0.82686(14) 0.52414(9) 0.0380(5) Uani 1 1 d . . . . .
O004 O 0.24887(13) 0.76462(12) 0.77242(8) 0.0272(4) Uani 1 1 d . . . . .
O006 O 0.45980(13) 0.45560(15) 0.57291(9) 0.0326(5) Uani 1 1 d . . . . .
O007 O 0.26987(14) 0.69058(13) 0.85536(8) 0.0273(4) Uani 1 1 d . . . . .
O008 O 0.50721(14) 0.44346(15) 0.32152(9) 0.0340(5) Uani 1 1 d . . . . .
N00E N 0.22354(15) 0.75003(14) 0.60652(10) 0.0238(5) Uani 1 1 d . . . . .
N00G N 0.55400(15) 0.42524(15) 0.42047(10) 0.0232(5) Uani 1 1 d . . . . .
N00H N 0.61328(15) 0.46042(15) 0.53266(10) 0.0229(5) Uani 1 1 d . . . . .
N00I N 0.23984(15) 0.64566(14) 0.70005(9) 0.0207(4) Uani 1 1 d . . . . .
N00K N 0.22176(16) 0.87160(15) 0.68056(11) 0.0269(5) Uani 1 1 d . . . . .
N00L N 0.39699(15) 0.41001(17) 0.46293(11) 0.0278(5) Uani 1 1 d . . . . .
C00M C 0.70189(17) 0.40073(17) 0.45530(12) 0.0227(5) Uani 1 1 d . . . . .
C00O C 0.63882(18) 0.40172(17) 0.40882(12) 0.0225(5) Uani 1 1 d . . . . .
C00Q C 0.13757(19) 0.54537(19) 0.57182(13) 0.0268(6) Uani 1 1 d . . . . .
H00Q H 0.131910 0.494060 0.590415 0.032 Uiso 1 1 calc R U . . .
C00R C 0.76578(17) 0.44588(17) 0.55481(12) 0.0213(5) Uani 1 1 d . . . . .
C00S C 0.77849(19) 0.38925(18) 0.60043(13) 0.0266(6) Uani 1 1 d . . . . .
H00S H 0.737674 0.347297 0.606623 0.032 Uiso 1 1 calc R U . . .
C00T C 0.18880(18) 0.68456(17) 0.57531(12) 0.0238(6) Uani 1 1 d . . . . .
C00U C 0.20634(17) 0.50467(17) 0.68532(12) 0.0220(5) Uani 1 1 d . . . . .
C00V C 0.82556(19) 0.50717(18) 0.54557(14) 0.0264(6) Uani 1 1 d . . . . .
H00V H 0.817203 0.545409 0.514284 0.032 Uiso 1 1 calc R U . . .
C00W C 0.17965(17) 0.60815(16) 0.60337(12) 0.0210(5) Uani 1 1 d . . . . .
C00X C 0.13751(18) 0.48243(18) 0.72258(12) 0.0250(6) Uani 1 1 d . . . . .
H00X H 0.094406 0.520766 0.732912 0.030 Uiso 1 1 calc R U . . .
C00Y C 0.37178(18) 0.60347(19) 0.75259(12) 0.0251(6) Uani 1 1 d . . . . .
H00A H 0.377939 0.562100 0.720767 0.030 Uiso 1 1 calc R U . . .
H00B H 0.402828 0.652398 0.739049 0.030 Uiso 1 1 calc R U . . .
C00Z C 0.68866(17) 0.43711(17) 0.51476(12) 0.0216(5) Uani 1 1 d . . . . .
C01A C 0.78308(19) 0.36540(18) 0.44406(14) 0.0273(6) Uani 1 1 d . . . . .
H01G H 0.824198 0.362978 0.475722 0.033 Uiso 1 1 calc R U . . .
C01B C 0.4667(2) 0.6175(2) 0.84101(16) 0.0394(8) Uani 1 1 d . . . . .
C01C C 0.60989(19) 0.59640(19) 0.57260(13) 0.0282(6) Uani 1 1 d . . . . .
H01H H 0.669947 0.606799 0.559462 0.034 Uiso 1 1 calc R U . . .
H01J H 0.571655 0.607500 0.537876 0.034 Uiso 1 1 calc R U . . .
C01D C 0.89770(19) 0.5119(2) 0.58261(15) 0.0338(7) Uani 1 1 d . . . . .
H01K H 0.938530 0.553939 0.576831 0.041 Uiso 1 1 calc R U . . .
C01E C 0.1282(2) 0.89129(18) 0.68885(15) 0.0308(6) Uani 1 1 d . . . . .
H01A H 0.115214 0.940902 0.665795 0.037 Uiso 1 1 calc R U . . .
H01B H 0.118246 0.903434 0.731901 0.037 Uiso 1 1 calc R U . . .
C01F C 0.6649(2) 0.37313(18) 0.35136(13) 0.0283(6) Uani 1 1 d . . . . .
H01L H 0.625713 0.376652 0.318574 0.034 Uiso 1 1 calc R U . . .
C01G C 0.49403(19) 0.43452(18) 0.37571(12) 0.0267(6) Uani 1 1 d . . . . .
C01H C 0.26358(17) 0.69751(17) 0.80075(12) 0.0230(5) Uani 1 1 d . . . . .
C01I C 0.2629(2) 0.37014(18) 0.69193(14) 0.0319(6) Uani 1 1 d . . . . .
H01I H 0.305562 0.331468 0.681395 0.038 Uiso 1 1 calc R U . . .
C01J C 0.7453(2) 0.34053(19) 0.34205(14) 0.0318(7) Uani 1 1 d . . . . .
H01O H 0.760529 0.321936 0.303042 0.038 Uiso 1 1 calc R U . . .
C01K C 0.51134(19) 0.4876(2) 0.61233(13) 0.0289(6) Uani 1 1 d . . . . .
C01L C 0.5880(2) 0.6548(2) 0.62195(15) 0.0349(7) Uani 1 1 d . . . . .
C01M C 0.2560(2) 0.89141(18) 0.61869(13) 0.0303(6) Uani 1 1 d . . . . .
H01M H 0.221181 0.936627 0.601384 0.036 Uiso 1 1 calc R U . . .
C01N C 0.1554(2) 0.69343(19) 0.51640(13) 0.0301(6) Uani 1 1 d . . . . .
H01N H 0.162063 0.743568 0.496238 0.036 Uiso 1 1 calc R U . . .
C01O C 0.4642(2) 0.27194(19) 0.46765(14) 0.0312(7) Uani 1 1 d . . . . .
C01P C 0.2490(2) 0.81882(18) 0.57747(13) 0.0281(6) Uani 1 1 d . . . . .
C01Q C 0.2748(2) 0.92289(18) 0.72171(14) 0.0322(6) Uani 1 1 d . . . . .
H01C H 0.272247 0.902507 0.763540 0.039 Uiso 1 1 calc R U . . .
H01D H 0.254706 0.979572 0.721047 0.039 Uiso 1 1 calc R U . . .
C01R C 0.60176(17) 0.50629(19) 0.58893(12) 0.0253(6) Uani 1 1 d . . . . .
H01R H 0.646477 0.490638 0.619217 0.030 Uiso 1 1 calc R U . . .
C01S C 0.1325(2) 0.40412(19) 0.74439(13) 0.0310(7) Uani 1 1 d . . . . .
H01S H 0.085810 0.388927 0.769732 0.037 Uiso 1 1 calc R U . . .
C01T C 0.9105(2) 0.4559(2) 0.62776(15) 0.0370(8) Uani 1 1 d . . . . .
H01T H 0.960053 0.459397 0.652768 0.044 Uiso 1 1 calc R U . . .
C01U C 0.1949(2) 0.34822(19) 0.72940(14) 0.0330(7) Uani 1 1 d . . . . .
H01U H 0.191500 0.294808 0.744676 0.040 Uiso 1 1 calc R U . . .
C01V C 0.0654(2) 0.82665(19) 0.66986(15) 0.0325(7) Uani 1 1 d . . . . .
C01W C 0.3648(2) 0.9158(2) 0.69650(16) 0.0374(7) Uani 1 1 d . . . . .
H01E H 0.391653 0.863828 0.707929 0.045 Uiso 1 1 calc R U . . .
H01F H 0.401915 0.960578 0.710524 0.045 Uiso 1 1 calc R U . . .
C01X C 0.40215(18) 0.4364(2) 0.39861(13) 0.0295(6) Uani 1 1 d . . . . .
H01X H 0.365592 0.400050 0.373300 0.035 Uiso 1 1 calc R U . . .
C01Y C 0.5150(3) 0.6940(2) 0.62225(17) 0.0444(8) Uani 1 1 d . . . . .
C02B C -0.0331(3) 0.7656(3) 0.5976(2) 0.0543(10) Uani 1 1 d . . . . .
H02B H -0.057687 0.764898 0.558422 0.065 Uiso 1 1 calc R U . . .
C02C C -0.0225(3) 0.7112(2) 0.6971(2) 0.0566(11) Uani 1 1 d . . . . .
H02C H -0.040244 0.671820 0.725626 0.068 Uiso 1 1 calc R U . . .
C02D C -0.0575(3) 0.7108(3) 0.6411(3) 0.0614(13) Uani 1 1 d . . . . .
H02D H -0.100104 0.671569 0.631575 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6515(3) 0.6695(3) 0.6694(2) 0.0709(10) Uani 1 1 d D . . . .
C010 C 0.1137(2) 0.6313(2) 0.48766(13) 0.0317(7) Uani 1 1 d . . . . .
H010 H 0.090669 0.639698 0.448533 0.038 Uiso 1 1 calc R U . . .
C011 C 0.8510(2) 0.3947(2) 0.63657(14) 0.0339(7) Uani 1 1 d . . . . .
H011 H 0.860058 0.356272 0.667610 0.041 Uiso 1 1 calc R U . . .
C012 C 0.21112(16) 0.58979(16) 0.66400(12) 0.0200(5) Uani 1 1 d . . . . .
C013 C 0.27500(17) 0.62403(17) 0.76002(11) 0.0218(5) Uani 1 1 d . . . . .
H013 H 0.243119 0.576735 0.776917 0.026 Uiso 1 1 calc R U . . .
C014 C 0.41359(18) 0.5728(2) 0.80933(13) 0.0292(6) Uani 1 1 d D . . . .
C015 C 0.10455(19) 0.5565(2) 0.51486(13) 0.0302(6) Uani 1 1 d . . . . .
H015 H 0.076014 0.513739 0.494574 0.036 Uiso 1 1 calc R U . . .
C016 C 0.8047(2) 0.3342(2) 0.38853(15) 0.0321(7) Uani 1 1 d . . . . .
H016 H 0.859056 0.309043 0.382258 0.039 Uiso 1 1 calc R U . . .
C017 C 0.26874(19) 0.44828(18) 0.66983(12) 0.0260(6) Uani 1 1 d . . . . .
H017 H 0.315231 0.463069 0.644221 0.031 Uiso 1 1 calc R U . . .
C018 C 0.3828(2) 0.3214(2) 0.47185(15) 0.0342(7) Uani 1 1 d . . . . .
H01P H 0.341349 0.301961 0.441151 0.041 Uiso 1 1 calc R U . . .
H01Q H 0.356293 0.312645 0.511871 0.041 Uiso 1 1 calc R U . . .
C019 C 0.4967(3) 0.2427(2) 0.41363(14) 0.0393(7) Uani 1 1 d . . . . .
C020 C 0.5731(3) 0.1998(2) 0.40913(19) 0.0484(10) Uani 1 1 d . . . . .
H020 H 0.592787 0.180886 0.371195 0.058 Uiso 1 1 calc R U . . .
C021 C 0.5137(2) 0.2549(2) 0.51831(14) 0.0343(7) Uani 1 1 d . . . . .
C022 C 0.3496(2) 0.9205(2) 0.62820(16) 0.0400(8) Uani 1 1 d . . . . .
H02A H 0.390705 0.885238 0.606466 0.048 Uiso 1 1 calc R U . . .
H02E H 0.356736 0.976493 0.613621 0.048 Uiso 1 1 calc R U . . .
C023 C 0.3643(2) 0.5229(2) 0.39703(16) 0.0392(8) Uani 1 1 d . . . . .
H02F H 0.408545 0.562264 0.383875 0.047 Uiso 1 1 calc R U . . .
H02G H 0.314417 0.525899 0.369276 0.047 Uiso 1 1 calc R U . . .
C024 C 0.3361(2) 0.5398(2) 0.46202(16) 0.0388(8) Uani 1 1 d . . . . .
H02H H 0.381659 0.568808 0.484549 0.047 Uiso 1 1 calc R U . . .
H02I H 0.282210 0.571979 0.463103 0.047 Uiso 1 1 calc R U . . .
C025 C 0.6198(3) 0.1853(2) 0.4602(2) 0.0467(9) Uani 1 1 d . . . . .
H025 H 0.672337 0.155903 0.457688 0.056 Uiso 1 1 calc R U . . .
C026 C 0.32182(19) 0.4565(2) 0.48723(15) 0.0364(7) Uani 1 1 d . . . . .
H02J H 0.322224 0.457181 0.531767 0.044 Uiso 1 1 calc R U . . .
H02K H 0.266409 0.433595 0.473077 0.044 Uiso 1 1 calc R U . . .
C027 C 0.5914(2) 0.2128(2) 0.51516(18) 0.0424(8) Uani 1 1 d . . . . .
H027 H 0.624370 0.203222 0.550491 0.051 Uiso 1 1 calc R U . . .
C028 C 0.0381(2) 0.7677(2) 0.7132(2) 0.0457(9) Uani 1 1 d . . . . .
H028 H 0.061765 0.767722 0.752600 0.055 Uiso 1 1 calc R U . . .
C029 C 0.0298(2) 0.8222(2) 0.61402(17) 0.0410(8) Uani 1 1 d . . . . .
F4 F 0.6278(7) 0.7143(6) 0.7151(3) 0.108(3) Uani 0.551(10) 1 d D . P B 1
F16 F 0.4536(8) 0.4497(9) 0.8533(6) 0.053(3) Uani 0.611(6) 1 d D . P C 1
F15 F 0.3365(4) 0.4558(3) 0.8007(2) 0.0501(14) Uani 0.611(6) 1 d D . P C 1
F2 F 0.6987(8) 0.6108(8) 0.6841(5) 0.088(2) Uani 0.551(10) 1 d D . P B 1
F1Z F 0.3419(2) 0.5066(3) 0.88891(17) 0.0509(12) Uani 0.611(6) 1 d D . P C 1
F6 F 0.7126(6) 0.7276(5) 0.6414(5) 0.115(2) Uani 0.551(10) 1 d D . P B 1
C02A C 0.3871(4) 0.4970(4) 0.8368(3) 0.0288(16) Uani 0.611(6) 1 d D . P C 1
F3 F 0.6080(5) 0.6471(9) 0.7273(3) 0.104(3) Uani 0.449(10) 1 d D . P B 2
F13 F 0.4505(15) 0.4560(17) 0.8664(9) 0.055(5) Uani 0.389(6) 1 d D . P C 2
F11 F 0.4269(4) 0.4345(4) 0.7734(3) 0.0541(19) Uani 0.389(6) 1 d D . P C 2
F1 F 0.7165(8) 0.6154(9) 0.6687(6) 0.075(2) Uani 0.449(10) 1 d D . P B 2
F14 F 0.3240(5) 0.4592(6) 0.8312(6) 0.075(4) Uani 0.389(6) 1 d D . P C 2
F9 F 0.4973(7) 0.2834(6) 0.5679(4) 0.060(4) Uani 0.260(9) 1 d . . . D 2
F5 F 0.6819(7) 0.7330(6) 0.6822(6) 0.109(3) Uani 0.449(10) 1 d D . P B 2
C0AA C 0.4069(9) 0.4825(8) 0.8193(5) 0.042(3) Uani 0.389(6) 1 d D . P C 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
Ni01 O004 1.8624(19) . ?
Ni01 N00E 1.854(2) . ?
Ni01 N00I 1.844(2) . ?
Ni01 N00K 1.942(3) . ?
Ni02 O006 1.862(2) . ?
Ni02 N00G 1.862(2) . ?
Ni02 N00H 1.845(2) . ?
Ni02 N00L 1.942(2) . ?
F17 C01B 1.306(4) . ?
F7 C01Y 1.326(4) . ?
F8 C01Y 1.294(5) . ?
F18 C01B 1.314(4) . ?
F10 C019 1.336(4) . ?
F19 C029 1.345(4) . ?
O00C C01K 1.224(4) . ?
O00D C01P 1.223(4) . ?
O004 C01H 1.299(3) . ?
O006 C01K 1.298(4) . ?
O007 C01H 1.223(3) . ?
O008 C01G 1.230(3) . ?
N00E C00T 1.396(4) . ?
N00E C01P 1.369(4) . ?
N00G C00O 1.394(4) . ?
N00G C01G 1.370(4) . ?
N00H C00Z 1.292(4) . ?
N00H C01R 1.475(4) . ?
N00I C012 1.303(4) . ?
N00I C013 1.484(3) . ?
N00K C01E 1.496(4) . ?
N00K C01M 1.510(4) . ?
N00K C01Q 1.495(4) . ?
N00L C01X 1.497(4) . ?
N00L C018 1.500(4) . ?
N00L C026 1.498(4) . ?
C00M C00O 1.422(4) . ?
C00M C00Z 1.467(4) . ?
C00M C01A 1.409(4) . ?
C00O C01F 1.421(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00W 1.414(4) . ?
C00Q C015 1.378(4) . ?
C00R C00S 1.396(4) . ?
C00R C00V 1.390(4) . ?
C00R C00Z 1.497(4) . ?
C00S H00S 0.9500 . ?
C00S C011 1.384(4) . ?
C00T C00W 1.419(4) . ?
C00T C01N 1.415(4) . ?
C00U C00X 1.399(4) . ?
C00U C012 1.491(4) . ?
C00U C017 1.388(4) . ?
C00V H00V 0.9500 . ?
C00V C01D 1.390(4) . ?
C00W C012 1.465(4) . ?
C00X H00X 0.9500 . ?
C00X C01S 1.388(4) . ?
C00Y H00A 0.9900 . ?
C00Y H00B 0.9900 . ?
C00Y C013 1.546(4) . ?
C00Y C014 1.506(4) . ?
C01A H01G 0.9500 . ?
C01A C016 1.379(4) . ?
C01B C014 1.312(5) . ?
C01C H01H 0.9900 . ?
C01C H01J 0.9900 . ?
C01C C01L 1.502(4) . ?
C01C C01R 1.543(4) . ?
C01D H01K 0.9500 . ?
C01D C01T 1.381(5) . ?
C01E H01A 0.9900 . ?
C01E H01B 0.9900 . ?
C01E C01V 1.508(4) . ?
C01F H01L 0.9500 . ?
C01F C01J 1.373(4) . ?
C01G C01X 1.512(4) . ?
C01H C013 1.528(4) . ?
C01I H01I 0.9500 . ?
C01I C01U 1.391(5) . ?
C01I C017 1.389(4) . ?
C01J H01O 0.9500 . ?
C01J C016 1.387(5) . ?
C01K C01R 1.526(4) . ?
C01L C01Y 1.305(5) . ?
C01L C5 1.462(5) . ?
C01M H01M 1.0000 . ?
C01M C01P 1.517(4) . ?
C01M C022 1.543(5) . ?
C01N H01N 0.9500 . ?
C01N C010 1.374(5) . ?
C01O C018 1.506(5) . ?
C01O C019 1.390(5) . ?
C01O C021 1.391(4) . ?
C01Q H01C 0.9900 . ?
C01Q H01D 0.9900 . ?
C01Q C01W 1.507(5) . ?
C01R H01R 1.0000 . ?
C01S H01S 0.9500 . ?
C01S C01U 1.381(5) . ?
C01T H01T 0.9500 . ?
C01T C011 1.384(5) . ?
C01U H01U 0.9500 . ?
C01V C028 1.436(5) . ?
C01V C029 1.360(5) . ?
C01W H01E 0.9900 . ?
C01W H01F 0.9900 . ?
C01W C022 1.538(5) . ?
C01X H01X 1.0000 . ?
C01X C023 1.551(5) . ?
C02B H02B 0.9500 . ?
C02B C02D 1.380(7) . ?
C02B C029 1.402(6) . ?
C02C H02C 0.9500 . ?
C02C C02D 1.358(7) . ?
C02C C028 1.373(6) . ?
C02D H02D 0.9500 . ?
C5 F4 1.311(7) . ?
C5 F2 1.261(11) . ?
C5 F6 1.486(10) . ?
C5 F3 1.500(10) . ?
C5 F1 1.349(11) . ?
C5 F5 1.188(10) . ?
C010 H010 0.9500 . ?
C010 C015 1.386(5) . ?
C011 H011 0.9500 . ?
C013 H013 1.0000 . ?
C014 C02A 1.457(7) . ?
C014 C0AA 1.517(14) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H01P 0.9900 . ?
C018 H01Q 0.9900 . ?
C019 C020 1.384(6) . ?
C020 H020 0.9500 . ?
C020 C025 1.367(6) . ?
C021 C027 1.393(5) . ?
C021 F9 1.226(10) . ?
C022 H02A 0.9900 . ?
C022 H02E 0.9900 . ?
C023 H02F 0.9900 . ?
C023 H02G 0.9900 . ?
C023 C024 1.535(5) . ?
C024 H02H 0.9900 . ?
C024 H02I 0.9900 . ?
C024 C026 1.507(5) . ?
C025 H025 0.9500 . ?
C025 C027 1.377(6) . ?
C026 H02J 0.9900 . ?
C026 H02K 0.9900 . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
F16 C02A 1.345(10) . ?
F15 C02A 1.312(9) . ?
F1Z C02A 1.362(9) . ?
F13 C0AA 1.321(17) . ?
F11 C0AA 1.331(13) . ?
F14 C0AA 1.367(14) . ?

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
O004 Ni01 N00K 92.02(10) . . ?
N00E Ni01 O004 178.50(10) . . ?
N00E Ni01 N00K 86.54(10) . . ?
N00I Ni01 O004 86.91(9) . . ?
N00I Ni01 N00E 94.56(10) . . ?
N00I Ni01 N00K 175.13(11) . . ?
O006 Ni02 N00L 92.01(10) . . ?
N00G Ni02 O006 178.44(11) . . ?
N00G Ni02 N00L 87.06(10) . . ?
N00H Ni02 O006 86.56(10) . . ?
N00H Ni02 N00G 94.45(10) . . ?
N00H Ni02 N00L 175.81(11) . . ?
C01H O004 Ni01 115.64(17) . . ?
C01K O006 Ni02 115.01(18) . . ?
C00T N00E Ni01 125.03(18) . . ?
C01P N00E Ni01 113.28(19) . . ?
C01P N00E C00T 121.6(2) . . ?
C00O N00G Ni02 124.46(18) . . ?
C01G N00G Ni02 113.02(18) . . ?
C01G N00G C00O 122.4(2) . . ?
C00Z N00H Ni02 127.6(2) . . ?
C00Z N00H C01R 121.6(2) . . ?
C01R N00H Ni02 110.70(17) . . ?
C012 N00I Ni01 127.90(19) . . ?
C012 N00I C013 120.4(2) . . ?
C013 N00I Ni01 111.54(17) . . ?
C01E N00K Ni01 108.22(18) . . ?
C01E N00K C01M 113.8(2) . . ?
C01M N00K Ni01 105.51(18) . . ?
C01Q N00K Ni01 116.02(19) . . ?
C01Q N00K C01E 109.4(2) . . ?
C01Q N00K C01M 103.9(2) . . ?
C01X N00L Ni02 104.65(17) . . ?
C01X N00L C018 114.9(2) . . ?
C01X N00L C026 103.6(2) . . ?
C018 N00L Ni02 108.97(19) . . ?
C026 N00L Ni02 114.7(2) . . ?
C026 N00L C018 110.1(2) . . ?
C00O C00M C00Z 123.6(2) . . ?
C01A C00M C00O 119.3(3) . . ?
C01A C00M C00Z 117.1(2) . . ?
N00G C00O C00M 121.0(2) . . ?
N00G C00O C01F 121.9(3) . . ?
C01F C00O C00M 117.0(3) . . ?
C00W C00Q H00Q 119.1 . . ?
C015 C00Q H00Q 119.1 . . ?
C015 C00Q C00W 121.8(3) . . ?
C00S C00R C00Z 118.6(2) . . ?
C00V C00R C00S 120.3(3) . . ?
C00V C00R C00Z 121.0(2) . . ?
C00R C00S H00S 120.3 . . ?
C011 C00S C00R 119.5(3) . . ?
C011 C00S H00S 120.3 . . ?
N00E C00T C00W 121.0(2) . . ?
N00E C00T C01N 121.3(3) . . ?
C01N C00T C00W 117.6(3) . . ?
C00X C00U C012 118.4(2) . . ?
C017 C00U C00X 120.0(3) . . ?
C017 C00U C012 121.6(2) . . ?
C00R C00V H00V 120.4 . . ?
C01D C00V C00R 119.3(3) . . ?
C01D C00V H00V 120.4 . . ?
C00Q C00W C00T 119.0(3) . . ?
C00Q C00W C012 117.2(2) . . ?
C00T C00W C012 123.8(2) . . ?
C00U C00X H00X 120.1 . . ?
C01S C00X C00U 119.7(3) . . ?
C01S C00X H00X 120.1 . . ?
H00A C00Y H00B 107.7 . . ?
C013 C00Y H00A 108.8 . . ?
C013 C00Y H00B 108.8 . . ?
C014 C00Y H00A 108.8 . . ?
C014 C00Y H00B 108.8 . . ?
C014 C00Y C013 113.7(2) . . ?
N00H C00Z C00M 121.8(2) . . ?
N00H C00Z C00R 120.6(2) . . ?
C00M C00Z C00R 117.7(2) . . ?
C00M C01A H01G 119.0 . . ?
C016 C01A C00M 122.1(3) . . ?
C016 C01A H01G 119.0 . . ?
F17 C01B F18 109.8(3) . . ?
F17 C01B C014 124.2(3) . . ?
C014 C01B F18 125.9(3) . . ?
H01H C01C H01J 107.4 . . ?
C01L C01C H01H 108.3 . . ?
C01L C01C H01J 108.3 . . ?
C01L C01C C01R 115.7(3) . . ?
C01R C01C H01H 108.3 . . ?
C01R C01C H01J 108.3 . . ?
C00V C01D H01K 119.8 . . ?
C01T C01D C00V 120.5(3) . . ?
C01T C01D H01K 119.8 . . ?
N00K C01E H01A 108.3 . . ?
N00K C01E H01B 108.3 . . ?
N00K C01E C01V 115.8(2) . . ?
H01A C01E H01B 107.4 . . ?
C01V C01E H01A 108.3 . . ?
C01V C01E H01B 108.3 . . ?
C00O C01F H01L 119.2 . . ?
C01J C01F C00O 121.6(3) . . ?
C01J C01F H01L 119.2 . . ?
O008 C01G N00G 127.7(3) . . ?
O008 C01G C01X 118.9(3) . . ?
N00G C01G C01X 113.3(2) . . ?
O004 C01H C013 114.6(2) . . ?
O007 C01H O004 125.2(3) . . ?
O007 C01H C013 120.2(3) . . ?
C01U C01I H01I 119.8 . . ?
C017 C01I H01I 119.8 . . ?
C017 C01I C01U 120.3(3) . . ?
C01F C01J H01O 119.4 . . ?
C01F C01J C016 121.2(3) . . ?
C016 C01J H01O 119.4 . . ?
O00C C01K O006 125.1(3) . . ?
O00C C01K C01R 120.3(3) . . ?
O006 C01K C01R 114.7(2) . . ?
C01Y C01L C01C 121.4(3) . . ?
C01Y C01L C5 119.7(4) . . ?
C5 C01L C01C 118.9(3) . . ?
N00K C01M H01M 108.9 . . ?
N00K C01M C01P 110.7(2) . . ?
N00K C01M C022 105.8(2) . . ?
C01P C01M H01M 108.9 . . ?
C01P C01M C022 113.4(3) . . ?
C022 C01M H01M 108.9 . . ?
C00T C01N H01N 119.2 . . ?
C010 C01N C00T 121.6(3) . . ?
C010 C01N H01N 119.2 . . ?
C019 C01O C018 123.2(3) . . ?
C019 C01O C021 115.4(3) . . ?
C021 C01O C018 121.4(3) . . ?
O00D C01P N00E 127.7(3) . . ?
O00D C01P C01M 118.9(3) . . ?
N00E C01P C01M 113.4(2) . . ?
N00K C01Q H01C 111.0 . . ?
N00K C01Q H01D 111.0 . . ?
N00K C01Q C01W 103.6(2) . . ?
H01C C01Q H01D 109.0 . . ?
C01W C01Q H01C 111.0 . . ?
C01W C01Q H01D 111.0 . . ?
N00H C01R C01C 106.9(2) . . ?
N00H C01R C01K 107.2(2) . . ?
N00H C01R H01R 110.7 . . ?
C01C C01R H01R 110.7 . . ?
C01K C01R C01C 110.6(2) . . ?
C01K C01R H01R 110.7 . . ?
C00X C01S H01S 119.9 . . ?
C01U C01S C00X 120.3(3) . . ?
C01U C01S H01S 119.9 . . ?
C01D C01T H01T 120.0 . . ?
C01D C01T C011 120.0(3) . . ?
C011 C01T H01T 120.0 . . ?
C01I C01U H01U 120.0 . . ?
C01S C01U C01I 120.0(3) . . ?
C01S C01U H01U 120.0 . . ?
C028 C01V C01E 119.1(3) . . ?
C029 C01V C01E 123.8(3) . . ?
C029 C01V C028 117.1(3) . . ?
C01Q C01W H01E 111.2 . . ?
C01Q C01W H01F 111.2 . . ?
C01Q C01W C022 102.8(3) . . ?
H01E C01W H01F 109.1 . . ?
C022 C01W H01E 111.2 . . ?
C022 C01W H01F 111.2 . . ?
N00L C01X C01G 111.5(2) . . ?
N00L C01X H01X 109.3 . . ?
N00L C01X C023 105.8(3) . . ?
C01G C01X H01X 109.3 . . ?
C01G C01X C023 111.5(3) . . ?
C023 C01X H01X 109.3 . . ?
F8 C01Y F7 109.3(3) . . ?
F8 C01Y C01L 124.6(3) . . ?
C01L C01Y F7 126.1(4) . . ?
C02D C02B H02B 121.7 . . ?
C02D C02B C029 116.7(4) . . ?
C029 C02B H02B 121.7 . . ?
C02D C02C H02C 119.5 . . ?
C02D C02C C028 120.9(4) . . ?
C028 C02C H02C 119.5 . . ?
C02B C02D H02D 119.0 . . ?
C02C C02D C02B 122.0(4) . . ?
C02C C02D H02D 119.0 . . ?
C01L C5 F6 103.6(5) . . ?
C01L C5 F3 106.0(5) . . ?
F4 C5 C01L 117.7(5) . . ?
F4 C5 F6 97.8(7) . . ?
F2 C5 C01L 116.6(8) . . ?
F2 C5 F4 113.4(7) . . ?
F2 C5 F6 103.9(8) . . ?
F1 C5 C01L 112.5(7) . . ?
F1 C5 F3 100.4(8) . . ?
F5 C5 C01L 126.0(8) . . ?
F5 C5 F3 101.0(8) . . ?
F5 C5 F1 107.3(9) . . ?
C01N C010 H010 119.5 . . ?
C01N C010 C015 121.0(3) . . ?
C015 C010 H010 119.5 . . ?
C00S C011 H011 119.8 . . ?
C01T C011 C00S 120.4(3) . . ?
C01T C011 H011 119.8 . . ?
N00I C012 C00U 119.6(2) . . ?
N00I C012 C00W 122.1(2) . . ?
C00W C012 C00U 118.2(2) . . ?
N00I C013 C00Y 108.2(2) . . ?
N00I C013 C01H 107.3(2) . . ?
N00I C013 H013 110.2 . . ?
C00Y C013 H013 110.2 . . ?
C01H C013 C00Y 110.6(2) . . ?
C01H C013 H013 110.2 . . ?
C00Y C014 C0AA 115.2(5) . . ?
C01B C014 C00Y 121.9(3) . . ?
C01B C014 C02A 116.1(4) . . ?
C01B C014 C0AA 121.4(6) . . ?
C02A C014 C00Y 121.4(4) . . ?
C00Q C015 C010 118.9(3) . . ?
C00Q C015 H015 120.6 . . ?
C010 C015 H015 120.6 . . ?
C01A C016 C01J 118.5(3) . . ?
C01A C016 H016 120.8 . . ?
C01J C016 H016 120.8 . . ?
C00U C017 C01I 119.7(3) . . ?
C00U C017 H017 120.1 . . ?
C01I C017 H017 120.1 . . ?
N00L C018 C01O 113.7(2) . . ?
N00L C018 H01P 108.8 . . ?
N00L C018 H01Q 108.8 . . ?
C01O C018 H01P 108.8 . . ?
C01O C018 H01Q 108.8 . . ?
H01P C018 H01Q 107.7 . . ?
F10 C019 C01O 119.3(3) . . ?
F10 C019 C020 116.9(3) . . ?
C020 C019 C01O 123.5(3) . . ?
C019 C020 H020 120.6 . . ?
C025 C020 C019 118.9(3) . . ?
C025 C020 H020 120.6 . . ?
C01O C021 C027 122.5(3) . . ?
F9 C021 C01O 122.4(5) . . ?
F9 C021 C027 114.6(5) . . ?
C01M C022 H02A 110.7 . . ?
C01M C022 H02E 110.7 . . ?
C01W C022 C01M 105.2(3) . . ?
C01W C022 H02A 110.7 . . ?
C01W C022 H02E 110.7 . . ?
H02A C022 H02E 108.8 . . ?
C01X C023 H02F 110.8 . . ?
C01X C023 H02G 110.8 . . ?
H02F C023 H02G 108.9 . . ?
C024 C023 C01X 104.8(3) . . ?
C024 C023 H02F 110.8 . . ?
C024 C023 H02G 110.8 . . ?
C023 C024 H02H 111.2 . . ?
C023 C024 H02I 111.2 . . ?
H02H C024 H02I 109.1 . . ?
C026 C024 C023 103.0(3) . . ?
C026 C024 H02H 111.2 . . ?
C026 C024 H02I 111.2 . . ?
C020 C025 H025 119.7 . . ?
C020 C025 C027 120.6(4) . . ?
C027 C025 H025 119.7 . . ?
N00L C026 C024 103.0(2) . . ?
N00L C026 H02J 111.2 . . ?
N00L C026 H02K 111.2 . . ?
C024 C026 H02J 111.2 . . ?
C024 C026 H02K 111.2 . . ?
H02J C026 H02K 109.1 . . ?
C021 C027 H027 120.4 . . ?
C025 C027 C021 119.1(4) . . ?
C025 C027 H027 120.4 . . ?
C01V C028 H028 120.3 . . ?
C02C C028 C01V 119.5(4) . . ?
C02C C028 H028 120.3 . . ?
F19 C029 C01V 117.7(3) . . ?
F19 C029 C02B 118.5(4) . . ?
C01V C029 C02B 123.8(4) . . ?
F16 C02A C014 113.6(8) . . ?
F16 C02A F1Z 103.3(8) . . ?
F15 C02A C014 111.1(5) . . ?
F15 C02A F16 108.7(10) . . ?
F15 C02A F1Z 105.9(6) . . ?
F1Z C02A C014 113.6(6) . . ?
F13 C0AA C014 114.1(16) . . ?
F13 C0AA F11 106.9(14) . . ?
F13 C0AA F14 103.5(16) . . ?
F11 C0AA C014 117.6(9) . . ?
F11 C0AA F14 101.4(11) . . ?
F14 C0AA C014 111.8(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni01 O004 C01H O007 -176.4(2) . . . . ?
Ni01 O004 C01H C013 4.8(3) . . . . ?
Ni01 N00E C00T C00W -16.1(4) . . . . ?
Ni01 N00E C00T C01N 159.0(2) . . . . ?
Ni01 N00E C01P O00D 162.3(3) . . . . ?
Ni01 N00E C01P C01M -17.2(3) . . . . ?
Ni01 N00I C012 C00U -169.30(19) . . . . ?
Ni01 N00I C012 C00W 8.1(4) . . . . ?
Ni01 N00I C013 C00Y -97.9(2) . . . . ?
Ni01 N00I C013 C01H 21.4(2) . . . . ?
Ni01 N00K C01E C01V -30.4(3) . . . . ?
Ni01 N00K C01M C01P 26.1(3) . . . . ?
Ni01 N00K C01M C022 -97.2(2) . . . . ?
Ni01 N00K C01Q C01W 73.5(3) . . . . ?
Ni02 O006 C01K O00C 179.1(3) . . . . ?
Ni02 O006 C01K C01R 0.3(3) . . . . ?
Ni02 N00G C00O C00M -11.6(4) . . . . ?
Ni02 N00G C00O C01F 164.5(2) . . . . ?
Ni02 N00G C01G O008 165.5(3) . . . . ?
Ni02 N00G C01G C01X -12.3(3) . . . . ?
Ni02 N00H C00Z C00M 11.2(4) . . . . ?
Ni02 N00H C00Z C00R -168.3(2) . . . . ?
Ni02 N00H C01R C01C -93.3(2) . . . . ?
Ni02 N00H C01R C01K 25.3(3) . . . . ?
Ni02 N00L C01X C01G 28.8(3) . . . . ?
Ni02 N00L C01X C023 -92.6(2) . . . . ?
Ni02 N00L C018 C01O -34.9(3) . . . . ?
Ni02 N00L C026 C024 69.6(3) . . . . ?
F17 C01B C014 C00Y 2.6(5) . . . . ?
F17 C01B C014 C02A -168.3(5) . . . . ?
F17 C01B C014 C0AA 168.2(6) . . . . ?
F18 C01B C014 C00Y 178.9(3) . . . . ?
F18 C01B C014 C02A 8.0(6) . . . . ?
F18 C01B C014 C0AA -15.5(8) . . . . ?
F10 C019 C020 C025 174.5(3) . . . . ?
O00C C01K C01R N00H 164.5(3) . . . . ?
O00C C01K C01R C01C -79.4(4) . . . . ?
O004 Ni01 N00I C012 158.8(2) . . . . ?
O004 Ni01 N00I C013 -16.35(17) . . . . ?
O004 C01H C013 N00I -16.9(3) . . . . ?
O004 C01H C013 C00Y 100.9(3) . . . . ?
O006 Ni02 N00H C00Z 155.6(3) . . . . ?
O006 Ni02 N00H C01R -21.5(2) . . . . ?
O006 C01K C01R N00H -16.7(4) . . . . ?
O006 C01K C01R C01C 99.5(3) . . . . ?
O007 C01H C013 N00I 164.2(2) . . . . ?
O007 C01H C013 C00Y -77.9(3) . . . . ?
O008 C01G C01X N00L 169.8(3) . . . . ?
O008 C01G C01X C023 -72.2(4) . . . . ?
N00E Ni01 N00I C012 -21.5(2) . . . . ?
N00E Ni01 N00I C013 163.37(17) . . . . ?
N00E C00T C00W C00Q 174.7(3) . . . . ?
N00E C00T C00W C012 -5.0(4) . . . . ?
N00E C00T C01N C010 -173.6(3) . . . . ?
N00G Ni02 N00H C00Z -25.6(3) . . . . ?
N00G Ni02 N00H C01R 157.3(2) . . . . ?
N00G C00O C01F C01J -171.6(3) . . . . ?
N00G C01G C01X N00L -12.3(4) . . . . ?
N00G C01G C01X C023 105.7(3) . . . . ?
N00H Ni02 O006 C01K 12.3(2) . . . . ?
N00H Ni02 N00G C00O 25.1(2) . . . . ?
N00H Ni02 N00G C01G -159.4(2) . . . . ?
N00I Ni01 O004 C01H 6.7(2) . . . . ?
N00I Ni01 N00E C00T 25.0(2) . . . . ?
N00I Ni01 N00E C01P -157.5(2) . . . . ?
N00K Ni01 O004 C01H -178.1(2) . . . . ?
N00K Ni01 N00E C00T -150.2(2) . . . . ?
N00K Ni01 N00E C01P 27.3(2) . . . . ?
N00K C01E C01V C028 90.6(3) . . . . ?
N00K C01E C01V C029 -92.1(4) . . . . ?
N00K C01M C01P O00D 173.3(3) . . . . ?
N00K C01M C01P N00E -7.2(4) . . . . ?
N00K C01M C022 C01W 0.0(3) . . . . ?
N00K C01Q C01W C022 41.3(3) . . . . ?
N00L Ni02 O006 C01K -171.6(2) . . . . ?
N00L Ni02 N00G C00O -151.0(2) . . . . ?
N00L Ni02 N00G C01G 24.5(2) . . . . ?
N00L C01X C023 C024 -2.1(3) . . . . ?
C00M C00O C01F C01J 4.6(4) . . . . ?
C00M C01A C016 C01J 2.1(5) . . . . ?
C00O N00G C01G O008 -18.9(5) . . . . ?
C00O N00G C01G C01X 163.3(3) . . . . ?
C00O C00M C00Z N00H 12.2(4) . . . . ?
C00O C00M C00Z C00R -168.3(3) . . . . ?
C00O C00M C01A C016 2.5(4) . . . . ?
C00O C01F C01J C016 -0.1(5) . . . . ?
C00Q C00W C012 N00I -170.3(3) . . . . ?
C00Q C00W C012 C00U 7.2(4) . . . . ?
C00R C00S C011 C01T 0.2(5) . . . . ?
C00R C00V C01D C01T 0.6(5) . . . . ?
C00S C00R C00V C01D -0.6(4) . . . . ?
C00S C00R C00Z N00H 79.4(4) . . . . ?
C00S C00R C00Z C00M -100.1(3) . . . . ?
C00T N00E C01P O00D -20.1(5) . . . . ?
C00T N00E C01P C01M 160.5(3) . . . . ?
C00T C00W C012 N00I 9.4(4) . . . . ?
C00T C00W C012 C00U -173.1(3) . . . . ?
C00T C01N C010 C015 -1.7(5) . . . . ?
C00U C00X C01S C01U -0.1(5) . . . . ?
C00V C00R C00S C011 0.2(4) . . . . ?
C00V C00R C00Z N00H -103.0(3) . . . . ?
C00V C00R C00Z C00M 77.5(3) . . . . ?
C00V C01D C01T C011 -0.3(5) . . . . ?
C00W C00Q C015 C010 0.6(4) . . . . ?
C00W C00T C01N C010 1.6(4) . . . . ?
C00X C00U C012 N00I 78.6(3) . . . . ?
C00X C00U C012 C00W -99.0(3) . . . . ?
C00X C00U C017 C01I -0.6(4) . . . . ?
C00X C01S C01U C01I -0.5(5) . . . . ?
C00Y C014 C02A F16 134.2(9) . . . . ?
C00Y C014 C02A F15 11.2(8) . . . . ?
C00Y C014 C02A F1Z -108.1(5) . . . . ?
C00Y C014 C0AA F13 174.3(13) . . . . ?
C00Y C014 C0AA F11 47.9(12) . . . . ?
C00Y C014 C0AA F14 -68.8(11) . . . . ?
C00Z N00H C01R C01C 89.4(3) . . . . ?
C00Z N00H C01R C01K -152.0(3) . . . . ?
C00Z C00M C00O N00G -11.5(4) . . . . ?
C00Z C00M C00O C01F 172.3(3) . . . . ?
C00Z C00M C01A C016 -175.6(3) . . . . ?
C00Z C00R C00S C011 177.8(3) . . . . ?
C00Z C00R C00V C01D -178.1(3) . . . . ?
C01A C00M C00O N00G 170.6(3) . . . . ?
C01A C00M C00O C01F -5.7(4) . . . . ?
C01A C00M C00Z N00H -169.8(3) . . . . ?
C01A C00M C00Z C00R 9.7(4) . . . . ?
C01B C014 C02A F16 -54.9(11) . . . . ?
C01B C014 C02A F15 -177.9(5) . . . . ?
C01B C014 C02A F1Z 62.8(6) . . . . ?
C01B C014 C0AA F13 7.8(16) . . . . ?
C01B C014 C0AA F11 -118.6(9) . . . . ?
C01B C014 C0AA F14 124.7(10) . . . . ?
C01C C01L C01Y F7 -178.1(3) . . . . ?
C01C C01L C01Y F8 1.5(6) . . . . ?
C01C C01L C5 F4 -173.3(7) . . . . ?
C01C C01L C5 F2 -33.3(9) . . . . ?
C01C C01L C5 F6 80.2(6) . . . . ?
C01C C01L C5 F3 -121.2(7) . . . . ?
C01C C01L C5 F1 -12.5(9) . . . . ?
C01C C01L C5 F5 121.9(9) . . . . ?
C01D C01T C011 C00S -0.1(5) . . . . ?
C01E N00K C01M C01P -92.4(3) . . . . ?
C01E N00K C01M C022 144.3(3) . . . . ?
C01E N00K C01Q C01W -163.8(3) . . . . ?
C01E C01V C028 C02C 176.6(3) . . . . ?
C01E C01V C029 F19 4.2(5) . . . . ?
C01E C01V C029 C02B -175.4(3) . . . . ?
C01F C01J C016 C01A -3.4(5) . . . . ?
C01G N00G C00O C00M 173.4(3) . . . . ?
C01G N00G C00O C01F -10.6(4) . . . . ?
C01G C01X C023 C024 -123.4(3) . . . . ?
C01L C01C C01R N00H 171.8(2) . . . . ?
C01L C01C C01R C01K 55.5(3) . . . . ?
C01M N00K C01E C01V 86.5(3) . . . . ?
C01M N00K C01Q C01W -41.8(3) . . . . ?
C01N C00T C00W C00Q -0.5(4) . . . . ?
C01N C00T C00W C012 179.8(3) . . . . ?
C01N C010 C015 C00Q 0.5(5) . . . . ?
C01O C019 C020 C025 -0.1(5) . . . . ?
C01O C021 C027 C025 -1.5(5) . . . . ?
C01P N00E C00T C00W 166.6(3) . . . . ?
C01P N00E C00T C01N -18.4(4) . . . . ?
C01P C01M C022 C01W -121.5(3) . . . . ?
C01Q N00K C01E C01V -157.7(3) . . . . ?
C01Q N00K C01M C01P 148.6(3) . . . . ?
C01Q N00K C01M C022 25.4(3) . . . . ?
C01Q C01W C022 C01M -25.0(3) . . . . ?
C01R N00H C00Z C00M -172.0(3) . . . . ?
C01R N00H C00Z C00R 8.5(4) . . . . ?
C01R C01C C01L C01Y -103.9(4) . . . . ?
C01R C01C C01L C5 78.1(5) . . . . ?
C01U C01I C017 C00U 0.0(5) . . . . ?
C01X N00L C018 C01O 82.1(3) . . . . ?
C01X N00L C026 C024 -43.8(3) . . . . ?
C01X C023 C024 C026 -24.3(3) . . . . ?
C01Y C01L C5 F4 8.8(10) . . . . ?
C01Y C01L C5 F2 148.8(7) . . . . ?
C01Y C01L C5 F6 -97.7(6) . . . . ?
C01Y C01L C5 F3 60.8(8) . . . . ?
C01Y C01L C5 F1 169.6(8) . . . . ?
C01Y C01L C5 F5 -56.1(11) . . . . ?
C02D C02B C029 F19 178.9(3) . . . . ?
C02D C02B C029 C01V -1.5(6) . . . . ?
C02D C02C C028 C01V -0.6(5) . . . . ?
C5 C01L C01Y F7 -0.2(7) . . . . ?
C5 C01L C01Y F8 179.4(4) . . . . ?
C012 N00I C013 C00Y 86.5(3) . . . . ?
C012 N00I C013 C01H -154.2(2) . . . . ?
C012 C00U C00X C01S -178.4(3) . . . . ?
C012 C00U C017 C01I 178.4(3) . . . . ?
C013 N00I C012 C00U 5.5(4) . . . . ?
C013 N00I C012 C00W -177.1(2) . . . . ?
C013 C00Y C014 C01B -106.0(3) . . . . ?
C013 C00Y C014 C02A 64.4(5) . . . . ?
C013 C00Y C014 C0AA 87.6(6) . . . . ?
C014 C00Y C013 N00I -174.5(2) . . . . ?
C014 C00Y C013 C01H 68.2(3) . . . . ?
C015 C00Q C00W C00T -0.6(4) . . . . ?
C015 C00Q C00W C012 179.1(3) . . . . ?
C017 C00U C00X C01S 0.7(4) . . . . ?
C017 C00U C012 N00I -100.5(3) . . . . ?
C017 C00U C012 C00W 82.0(3) . . . . ?
C017 C01I C01U C01S 0.5(5) . . . . ?
C018 N00L C01X C01G -90.6(3) . . . . ?
C018 N00L C01X C023 148.0(3) . . . . ?
C018 N00L C026 C024 -167.1(3) . . . . ?
C018 C01O C019 F10 2.9(5) . . . . ?
C018 C01O C019 C020 177.5(3) . . . . ?
C018 C01O C021 C027 -176.7(3) . . . . ?
C018 C01O C021 F9 -5.1(7) . . . . ?
C019 C01O C018 N00L -86.6(4) . . . . ?
C019 C01O C021 C027 1.3(5) . . . . ?
C019 C01O C021 F9 172.9(6) . . . . ?
C019 C020 C025 C027 -0.1(6) . . . . ?
C020 C025 C027 C021 0.8(6) . . . . ?
C021 C01O C018 N00L 91.1(4) . . . . ?
C021 C01O C019 F10 -175.0(3) . . . . ?
C021 C01O C019 C020 -0.4(5) . . . . ?
C022 C01M C01P O00D -68.0(4) . . . . ?
C022 C01M C01P N00E 111.5(3) . . . . ?
C023 C024 C026 N00L 42.0(3) . . . . ?
C026 N00L C01X C01G 149.3(3) . . . . ?
C026 N00L C01X C023 27.9(3) . . . . ?
C026 N00L C018 C01O -161.4(3) . . . . ?
C028 C01V C029 F19 -178.4(3) . . . . ?
C028 C01V C029 C02B 2.1(5) . . . . ?
C028 C02C C02D C02B 1.2(6) . . . . ?
C029 C01V C028 C02C -1.0(5) . . . . ?
C029 C02B C02D C02C -0.2(6) . . . . ?
F9 C021 C027 C025 -173.7(6) . . . . ?

_olex2_submission_original_sample_id gc43
_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 1.612
_oxdiff_exptl_absorpt_empirical_full_min 0.696
####################################################################### 
# 
# 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_gc_x1
_database_code_depnum_ccdc_archive 'CCDC 2144790'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2022-01-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
b.kauffmann@iecb.u-bordeaux.fr
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H8 F6 O2'
_chemical_formula_sum            'C8 H8 F6 O2'
_chemical_formula_weight         250.14
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I 1 a 1'
_space_group_name_Hall           'I -2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   6.2917(4)
_cell_length_b                   16.6360(10)
_cell_length_c                   9.1660(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.361(8)
_cell_angle_gamma                90
_cell_volume                     937.15(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1512
_cell_measurement_temperature    145
_cell_measurement_theta_max      72.2770
_cell_measurement_theta_min      5.3360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1849
_diffrn_reflns_point_group_measured_fraction_full 0.624
_diffrn_reflns_point_group_measured_fraction_max 0.609
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.400
_diffrn_reflns_theta_min         5.318
_diffrn_ambient_temperature      145
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -126.00 -15.00   1.00    1.00    --  -36.30  55.00-120.00  111
  2  ω   -104.00 -28.00   1.00    1.00    --  -36.30  28.00-150.00   76
  3  ω   -126.00 -86.00   1.00    1.00    --  -36.30  55.00-180.00   40
  4  ω     26.00  51.00   1.00    1.00    --  -36.30  55.00-120.00   25
  5  ω    -42.00  52.00   1.00    1.00    --  -36.30  55.00-180.00   94
  6  ω   -159.00-132.00   1.00    2.00    -- -110.00   9.00-180.00   27
  7  ω    -57.00 -21.00   1.00    2.00    -- -110.00  55.00-156.20   36
  8  ω   -178.00-140.00   1.00    2.00    -- -110.00  55.00-156.20   38
  9  ω    -90.00 -61.00   1.00    2.00    -- -110.00  55.00-156.20   29
 10  ω    -74.00 -48.00   1.00    2.00    -- -110.00   9.00-120.00   26
 11  ω   -198.00 -22.00   1.00    2.00    -- -110.00  55.00-105.99  176
 12  ω   -158.00 -78.00   1.00    2.00    -- -110.00   9.00-120.00   80
 13  ω   -133.00 -96.00   1.00    2.00    -- -110.00  55.00-156.20   37
 14  ω    -93.00 -22.00   1.00    2.00    -- -110.00  54.00 -54.60   71
 15  ω   -111.00 -65.00   1.00    2.00    -- -110.00   9.00-180.00   46
 16  ω   -161.00-114.00   1.00    2.00    -- -110.00  54.00 -54.60   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku FRX'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0621070000
_diffrn_orient_matrix_UB_12      0.0884831000
_diffrn_orient_matrix_UB_13      -0.0370412000
_diffrn_orient_matrix_UB_21      -0.2420413000
_diffrn_orient_matrix_UB_22      -0.0236507000
_diffrn_orient_matrix_UB_23      -0.0402080000
_diffrn_orient_matrix_UB_31      -0.0174820000
_diffrn_orient_matrix_UB_32      0.0141751000
_diffrn_orient_matrix_UB_33      0.1631022000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.247
_reflns_Friedel_fraction_full    0.259
_reflns_Friedel_fraction_max     0.243
_reflns_number_gt                1113
_reflns_number_total             1125
_reflns_odcompleteness_completeness 98.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1125
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1369P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C014(H014), C015(H015)
2.b Secondary CH2 refined with riding coordinates:
 C006(H00A,H00B), C011(H01A,H01B), C016(H01C,H01D)
;
_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
O001 O 0.9300(4) 0.97059(16) 0.3170(3) 0.0215(6) Uani 1 1 d . . . . .
F002 F 0.9181(5) 1.17267(14) 0.6938(3) 0.0283(6) Uani 1 1 d . . . . .
F003 F 1.4490(5) 1.1728(2) 0.6060(4) 0.0417(8) Uani 1 1 d . . . . .
F004 F 1.3074(4) 1.20624(15) 0.3808(3) 0.0307(6) Uani 1 1 d . . . . .
O005 O 0.7594(4) 0.99778(14) 0.0829(3) 0.0209(7) Uani 1 1 d . . . . .
C006 C 0.8868(5) 1.14453(19) 0.3809(4) 0.0171(8) Uani 1 1 d . . . . .
H00A H 0.760339 1.122410 0.411281 0.020 Uiso 1 1 calc R U . . .
H00B H 0.868204 1.202355 0.372755 0.020 Uiso 1 1 calc R U . . .
F007 F 0.9013(5) 1.04612(16) 0.6433(3) 0.0372(7) Uani 1 1 d . . . . .
F008 F 1.1941(5) 1.26174(15) 0.5616(4) 0.0349(7) Uani 1 1 d . . . . .
F009 F 1.2012(5) 1.09807(19) 0.7634(3) 0.0376(7) Uani 1 1 d . . . . .
C010 C 1.2616(7) 1.1914(2) 0.5143(5) 0.0226(8) Uani 1 1 d . . . . .
C011 C 0.7073(7) 1.0691(2) -0.0104(5) 0.0238(8) Uani 1 1 d . . . . .
H01A H 0.563636 1.064479 -0.074480 0.029 Uiso 1 1 calc R U . . .
H01B H 0.812941 1.076788 -0.072243 0.029 Uiso 1 1 calc R U . . .
C012 C 1.0300(6) 1.1112(2) 0.6523(5) 0.0219(8) Uani 1 1 d . . . . .
C013 C 0.8694(6) 1.0202(2) 0.2207(4) 0.0176(7) Uani 1 1 d . . . . .
C014 C 0.8984(6) 1.11083(18) 0.2297(4) 0.0161(7) Uani 1 1 d . . . . .
H014 H 1.039508 1.124718 0.207550 0.019 Uiso 1 1 calc R U . . .
C015 C 1.0930(6) 1.1256(2) 0.5032(4) 0.0177(7) Uani 1 1 d . . . . .
H015 H 1.157096 1.075804 0.474794 0.021 Uiso 1 1 calc R U . . .
C016 C 0.7154(7) 1.1383(2) 0.0986(5) 0.0217(8) Uani 1 1 d . . . . .
H01C H 0.578138 1.144454 0.129546 0.026 Uiso 1 1 calc R U . . .
H01D H 0.752049 1.188511 0.056076 0.026 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
O001 C013 1.209(5) . ?
F002 C012 1.343(4) . ?
F003 C010 1.330(5) . ?
F004 C010 1.339(5) . ?
O005 C011 1.458(5) . ?
O005 C013 1.357(4) . ?
C006 H00A 0.9700 . ?
C006 H00B 0.9700 . ?
C006 C014 1.511(5) . ?
C006 C015 1.555(4) . ?
F007 C012 1.343(4) . ?
F008 C010 1.348(5) . ?
F009 C012 1.333(5) . ?
C010 C015 1.513(5) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C011 C016 1.518(5) . ?
C012 C015 1.521(5) . ?
C013 C014 1.518(4) . ?
C014 H014 0.9800 . ?
C014 C016 1.545(5) . ?
C015 H015 0.9800 . ?
C016 H01C 0.9700 . ?
C016 H01D 0.9700 . ?

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
C013 O005 C011 109.1(3) . . ?
H00A C006 H00B 107.8 . . ?
C014 C006 H00A 109.0 . . ?
C014 C006 H00B 109.0 . . ?
C014 C006 C015 112.9(3) . . ?
C015 C006 H00A 109.0 . . ?
C015 C006 H00B 109.0 . . ?
F003 C010 F004 106.6(3) . . ?
F003 C010 F008 107.2(4) . . ?
F003 C010 C015 112.8(3) . . ?
F004 C010 F008 106.2(3) . . ?
F004 C010 C015 110.9(3) . . ?
F008 C010 C015 112.7(3) . . ?
O005 C011 H01A 110.7 . . ?
O005 C011 H01B 110.7 . . ?
O005 C011 C016 105.1(3) . . ?
H01A C011 H01B 108.8 . . ?
C016 C011 H01A 110.7 . . ?
C016 C011 H01B 110.7 . . ?
F002 C012 F007 106.6(3) . . ?
F002 C012 C015 112.8(3) . . ?
F007 C012 C015 110.0(3) . . ?
F009 C012 F002 107.2(3) . . ?
F009 C012 F007 107.0(3) . . ?
F009 C012 C015 112.9(3) . . ?
O001 C013 O005 120.7(3) . . ?
O001 C013 C014 128.5(3) . . ?
O005 C013 C014 110.8(3) . . ?
C006 C014 C013 112.9(3) . . ?
C006 C014 H014 109.1 . . ?
C006 C014 C016 115.4(3) . . ?
C013 C014 H014 109.1 . . ?
C013 C014 C016 101.0(3) . . ?
C016 C014 H014 109.1 . . ?
C006 C015 H015 107.9 . . ?
C010 C015 C006 111.5(3) . . ?
C010 C015 C012 111.6(3) . . ?
C010 C015 H015 107.9 . . ?
C012 C015 C006 110.0(3) . . ?
C012 C015 H015 107.9 . . ?
C011 C016 C014 101.6(3) . . ?
C011 C016 H01C 111.4 . . ?
C011 C016 H01D 111.4 . . ?
C014 C016 H01C 111.4 . . ?
C014 C016 H01D 111.4 . . ?
H01C C016 H01D 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C013 C014 C006 -35.2(5) . . . . ?
O001 C013 C014 C016 -159.0(4) . . . . ?
F002 C012 C015 C006 -55.5(4) . . . . ?
F002 C012 C015 C010 68.7(4) . . . . ?
F003 C010 C015 C006 -173.0(3) . . . . ?
F003 C010 C015 C012 63.6(4) . . . . ?
F004 C010 C015 C006 -53.5(4) . . . . ?
F004 C010 C015 C012 -176.9(3) . . . . ?
O005 C011 C016 C014 33.8(4) . . . . ?
O005 C013 C014 C006 144.7(3) . . . . ?
O005 C013 C014 C016 20.9(4) . . . . ?
C006 C014 C016 C011 -154.3(3) . . . . ?
F007 C012 C015 C006 63.3(4) . . . . ?
F007 C012 C015 C010 -172.4(3) . . . . ?
F008 C010 C015 C006 65.4(4) . . . . ?
F008 C010 C015 C012 -58.0(4) . . . . ?
F009 C012 C015 C006 -177.2(3) . . . . ?
F009 C012 C015 C010 -52.9(4) . . . . ?
C011 O005 C013 O001 -179.8(3) . . . . ?
C011 O005 C013 C014 0.3(4) . . . . ?
C013 O005 C011 C016 -22.1(4) . . . . ?
C013 C014 C016 C011 -32.2(4) . . . . ?
C014 C006 C015 C010 91.1(3) . . . . ?
C014 C006 C015 C012 -144.6(3) . . . . ?
C015 C006 C014 C013 73.4(4) . . . . ?
C015 C006 C014 C016 -171.1(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
;
_oxdiff_exptl_absorpt_empirical_full_max 5.283
_oxdiff_exptl_absorpt_empirical_full_min 0.396
####################################################################### 
# 
# 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_gc_79b1_f2_ap_a
_database_code_depnum_ccdc_archive 'CCDC 1998318'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2021-02-26 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-04-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
b.kauffmann@iecb.u-bordeaux.fr
_chemical_name_common            ?
_chemical_name_systematic        gc79b1f2
_chemical_formula_moiety         'C31 H25 F7 N3 Ni O3'
_chemical_formula_sum            'C31 H25 F7 N3 Ni O3'
_chemical_formula_weight         679.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
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      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                   11.02050(10)
_cell_length_b                   13.91850(10)
_cell_length_c                   19.0776(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2926.29(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20111
_cell_measurement_temperature    130
_cell_measurement_theta_max      73.6070
_cell_measurement_theta_min      2.3130
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.987
_diffrn_reflns_theta_min         3.931
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku FRX'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                5836
_reflns_number_total             5879
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 2478 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(12)
_refine_ls_extinction_coef       0.00249(16)
_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   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.039
_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)+(0.0417P)²+1.7095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: F0D(0.75) F1(0.25)
3.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00U(H00U), C010(H010)
3.b Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C00Y(H00C,H00D), C00Z(H00E,H00F), C014(H01A,H01B), C016(H01C,
 H01D)
3.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00L(H00L), C00P(H00P), C00S(H00S), C00W(H00W),
 C00X(H00X), C012(H012), C013(H013), C015(H015), C018(H018), C019(H019)
;
_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
Ni01 Ni 0.71274(4) 0.56570(3) 0.44939(2) 0.02075(13) Uani 1 1 d . . . . .
F002 F 0.18457(17) 0.55439(15) 0.32169(10) 0.0423(5) Uani 1 1 d . . . . .
F003 F 0.17146(17) 0.41649(14) 0.42548(10) 0.0401(4) Uani 1 1 d . . . . .
F004 F 0.30556(18) 0.30616(13) 0.42185(12) 0.0474(5) Uani 1 1 d . . . . .
O5 O 0.59204(18) 0.36687(15) 0.32599(10) 0.0277(4) Uani 1 1 d . . . . .
O006 O 0.71338(19) 0.47322(14) 0.37886(10) 0.0277(4) Uani 1 1 d . . . . .
F007 F 0.35192(18) 0.56448(18) 0.26511(10) 0.0493(5) Uani 1 1 d . . . . .
O008 O 0.75700(19) 0.82537(14) 0.51983(11) 0.0301(4) Uani 1 1 d . . . . .
F009 F 0.2257(2) 0.45260(16) 0.24064(10) 0.0527(5) Uani 1 1 d . . . . .
F00A F 0.1788(2) 0.32213(19) 0.33710(11) 0.0561(6) Uani 1 1 d . . . . .
N0B N 0.5772(2) 0.50418(16) 0.48390(11) 0.0210(4) Uani 1 1 d . . . . .
N00C N 0.7094(2) 0.66198(15) 0.51612(11) 0.0212(4) Uani 1 1 d . . . . .
F0D F 1.0047(2) 0.70583(19) 0.56859(14) 0.0409(6) Uani 0.75 1 d . . P A 1
N00E N 0.8617(2) 0.62410(17) 0.41583(12) 0.0251(5) Uani 1 1 d . . . . .
C00F C 0.6606(2) 0.65174(19) 0.58362(13) 0.0212(5) Uani 1 1 d . . . . .
C00G C 0.6145(2) 0.42406(19) 0.37328(13) 0.0229(5) Uani 1 1 d . . . . .
C00H C 0.5509(2) 0.5577(2) 0.67086(14) 0.0264(5) Uani 1 1 d . . . . .
H00H H 0.501783 0.503848 0.682255 0.032 Uiso 1 1 calc R U . . .
C00I C 0.5194(2) 0.4423(2) 0.43047(13) 0.0217(5) Uani 1 1 d . . . . .
H00I H 0.492432 0.380282 0.451827 0.026 Uiso 1 1 calc R U . . .
C00J C 0.6921(2) 0.7157(2) 0.63801(14) 0.0256(6) Uani 1 1 d . . . . .
H00J H 0.738568 0.771348 0.627408 0.031 Uiso 1 1 calc R U . . .
C00K C 0.5853(2) 0.5727(2) 0.60026(13) 0.0212(5) Uani 1 1 d . . . . .
C00L C 0.3196(3) 0.4696(2) 0.57569(14) 0.0261(6) Uani 1 1 d . . . . .
H00L H 0.299769 0.534389 0.565005 0.031 Uiso 1 1 calc R U . . .
C00M C 0.5372(2) 0.50561(18) 0.54818(14) 0.0210(5) Uani 1 1 d . . . . .
C00N C 0.4392(2) 0.4377(2) 0.56978(13) 0.0235(5) Uani 1 1 d . . . . .
C00O C 0.7664(2) 0.7444(2) 0.49498(14) 0.0238(5) Uani 1 1 d . . . . .
C00P C 0.6567(3) 0.6990(2) 0.70657(14) 0.0282(6) Uani 1 1 d . . . . .
H00P H 0.680288 0.742527 0.742404 0.034 Uiso 1 1 calc R U . . .
C00Q C 0.4102(2) 0.49721(19) 0.39981(13) 0.0220(5) Uani 1 1 d . . . . .
H00A H 0.439809 0.556454 0.376733 0.026 Uiso 1 1 calc R U . . .
H00B H 0.355818 0.516604 0.438606 0.026 Uiso 1 1 calc R U . . .
C00R C 0.2740(3) 0.5022(2) 0.29357(15) 0.0310(6) Uani 1 1 d . . . . .
C00S C 0.5868(3) 0.6191(2) 0.72347(14) 0.0290(6) Uani 1 1 d . . . . .
H00S H 0.564080 0.607046 0.770698 0.035 Uiso 1 1 calc R U . . .
C00T C 0.2481(3) 0.3711(2) 0.38245(16) 0.0310(6) Uani 1 1 d . . . . .
C00U C 0.8469(3) 0.7289(2) 0.43171(15) 0.0259(6) Uani 1 1 d . . . . .
H00U H 0.928521 0.757371 0.441324 0.031 Uiso 1 1 calc R U . . .
C00V C 0.9491(2) 0.5535(2) 0.52710(16) 0.0305(6) Uani 1 1 d . . . . .
C00W C 0.4680(3) 0.3427(2) 0.58550(15) 0.0335(7) Uani 1 1 d . . . . .
H00W H 0.549302 0.320690 0.581399 0.040 Uiso 1 1 calc R U . . .
C00X C 0.2296(3) 0.4064(2) 0.59722(15) 0.0345(7) Uani 1 1 d . . . . .
H00X H 0.147986 0.427909 0.600824 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.8777(3) 0.6205(2) 0.33783(15) 0.0331(7) Uani 1 1 d . . . . .
H00C H 0.862534 0.555094 0.319471 0.040 Uiso 1 1 calc R U . . .
H00D H 0.960241 0.641183 0.324050 0.040 Uiso 1 1 calc R U . . .
C00Z C 0.7948(3) 0.7743(2) 0.36352(15) 0.0323(6) Uani 1 1 d . . . . .
H00E H 0.714721 0.804019 0.372462 0.039 Uiso 1 1 calc R U . . .
H00F H 0.850537 0.823867 0.344890 0.039 Uiso 1 1 calc R U . . .
C010 C 0.3369(2) 0.4378(2) 0.34621(13) 0.0255(5) Uani 1 1 d . . . . .
H010 H 0.395769 0.396808 0.319782 0.031 Uiso 1 1 calc R U . . .
C011 C 0.9714(3) 0.6177(2) 0.58110(19) 0.0393(7) Uani 1 1 d . . . . .
C012 C 0.3774(4) 0.2803(2) 0.60716(17) 0.0420(8) Uani 1 1 d . . . . .
H012 H 0.396723 0.215410 0.617773 0.050 Uiso 1 1 calc R U . . .
C013 C 0.2582(3) 0.3122(3) 0.61345(16) 0.0416(8) Uani 1 1 d . . . . .
H013 H 0.196557 0.269405 0.628864 0.050 Uiso 1 1 calc R U . . .
C014 C 0.9686(2) 0.5778(2) 0.45098(17) 0.0321(6) Uani 1 1 d . . . . .
H01A H 1.039087 0.621644 0.447259 0.038 Uiso 1 1 calc R U . . .
H01B H 0.989178 0.518131 0.425389 0.038 Uiso 1 1 calc R U . . .
C015 C 0.9502(4) 0.5963(3) 0.65128(19) 0.0495(10) Uani 1 1 d . . . . .
H015 H 0.967625 0.642106 0.686769 0.059 Uiso 1 1 calc R U . . .
C016 C 0.7831(3) 0.6904(2) 0.31213(15) 0.0370(7) Uani 1 1 d . . . . .
H01C H 0.700947 0.661742 0.314018 0.044 Uiso 1 1 calc R U . . .
H01D H 0.800342 0.711173 0.263513 0.044 Uiso 1 1 calc R U . . .
C017 C 0.9035(3) 0.4642(2) 0.54723(19) 0.0370(7) Uani 1 1 d . . . . .
C018 C 0.8807(3) 0.4415(3) 0.61696(19) 0.0469(8) Uani 1 1 d . . . . .
H018 H 0.849145 0.380161 0.629009 0.056 Uiso 1 1 calc R U . . .
C019 C 0.9040(3) 0.5081(3) 0.6684(2) 0.0516(10) Uani 1 1 d . . . . .
H019 H 0.887948 0.492850 0.716029 0.062 Uiso 1 1 calc R U . . .
F1 F 0.8721(6) 0.4039(4) 0.5050(3) 0.0254(13) Uani 0.25 1 d . . 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
Ni01 O006 1.8620(19) . ?
Ni01 N0B 1.843(2) . ?
Ni01 N00C 1.849(2) . ?
Ni01 N00E 1.940(2) . ?
F002 C00R 1.337(4) . ?
F003 C00T 1.337(4) . ?
F004 C00T 1.335(4) . ?
O5 C00G 1.228(3) . ?
O006 C00G 1.291(3) . ?
F007 C00R 1.335(4) . ?
O008 C00O 1.227(3) . ?
F009 C00R 1.334(3) . ?
F00A C00T 1.340(3) . ?
N0B C00I 1.479(3) . ?
N0B C00M 1.303(3) . ?
N00C C00F 1.402(3) . ?
N00C C00O 1.369(3) . ?
F0D C011 1.302(4) . ?
N00E C00U 1.499(4) . ?
N00E C00Y 1.499(3) . ?
N00E C014 1.501(4) . ?
C00F C00J 1.411(4) . ?
C00F C00K 1.415(4) . ?
C00G C00I 1.533(4) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.414(4) . ?
C00H C00S 1.376(4) . ?
C00I H00I 1.0000 . ?
C00I C00Q 1.541(3) . ?
C00J H00J 0.9500 . ?
C00J C00P 1.385(4) . ?
C00K C00M 1.462(4) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.396(4) . ?
C00L C00X 1.388(4) . ?
C00M C00N 1.493(4) . ?
C00N C00W 1.393(4) . ?
C00O C00U 1.513(4) . ?
C00P H00P 0.9500 . ?
C00P C00S 1.391(4) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C00Q C010 1.544(3) . ?
C00R C010 1.514(4) . ?
C00S H00S 0.9500 . ?
C00T C010 1.515(4) . ?
C00U H00U 1.0000 . ?
C00U C00Z 1.555(4) . ?
C00V C011 1.386(5) . ?
C00V C014 1.507(4) . ?
C00V C017 1.395(5) . ?
C00W H00W 0.9500 . ?
C00W C012 1.386(5) . ?
C00X H00X 0.9500 . ?
C00X C013 1.383(5) . ?
C00Y H00C 0.9900 . ?
C00Y H00D 0.9900 . ?
C00Y C016 1.507(5) . ?
C00Z H00E 0.9900 . ?
C00Z H00F 0.9900 . ?
C00Z C016 1.530(4) . ?
C010 H010 1.0000 . ?
C011 C015 1.391(6) . ?
C012 H012 0.9500 . ?
C012 C013 1.392(6) . ?
C013 H013 0.9500 . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C015 H015 0.9500 . ?
C015 C019 1.368(6) . ?
C016 H01C 0.9900 . ?
C016 H01D 0.9900 . ?
C017 C018 1.390(5) . ?
C017 F1 1.214(7) . ?
C018 H018 0.9500 . ?
C018 C019 1.374(6) . ?
C019 H019 0.9500 . ?

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
O006 Ni01 N00E 92.75(9) . . ?
N0B Ni01 O006 86.56(9) . . ?
N0B Ni01 N00C 94.27(10) . . ?
N0B Ni01 N00E 176.33(10) . . ?
N00C Ni01 O006 177.10(9) . . ?
N00C Ni01 N00E 86.59(10) . . ?
C00G O006 Ni01 115.00(17) . . ?
C00I N0B Ni01 111.92(16) . . ?
C00M N0B Ni01 127.10(19) . . ?
C00M N0B C00I 120.8(2) . . ?
C00F N00C Ni01 124.49(18) . . ?
C00O N00C Ni01 113.29(17) . . ?
C00O N00C C00F 122.1(2) . . ?
C00U N00E Ni01 104.42(16) . . ?
C00U N00E C00Y 104.2(2) . . ?
C00U N00E C014 114.4(2) . . ?
C00Y N00E Ni01 114.39(19) . . ?
C00Y N00E C014 109.7(2) . . ?
C014 N00E Ni01 109.69(17) . . ?
N00C C00F C00J 121.1(2) . . ?
N00C C00F C00K 120.7(2) . . ?
C00J C00F C00K 118.1(2) . . ?
O5 C00G O006 125.0(2) . . ?
O5 C00G C00I 119.5(2) . . ?
O006 C00G C00I 115.5(2) . . ?
C00K C00H H00H 119.1 . . ?
C00S C00H H00H 119.1 . . ?
C00S C00H C00K 121.8(3) . . ?
N0B C00I C00G 107.0(2) . . ?
N0B C00I H00I 110.5 . . ?
N0B C00I C00Q 108.0(2) . . ?
C00G C00I H00I 110.5 . . ?
C00G C00I C00Q 110.2(2) . . ?
C00Q C00I H00I 110.5 . . ?
C00F C00J H00J 119.4 . . ?
C00P C00J C00F 121.3(3) . . ?
C00P C00J H00J 119.4 . . ?
C00F C00K C00M 123.8(2) . . ?
C00H C00K C00F 119.0(2) . . ?
C00H C00K C00M 117.1(3) . . ?
C00N C00L H00L 120.1 . . ?
C00X C00L H00L 120.1 . . ?
C00X C00L C00N 119.9(3) . . ?
N0B C00M C00K 121.8(2) . . ?
N0B C00M C00N 119.7(2) . . ?
C00K C00M C00N 118.6(2) . . ?
C00L C00N C00M 120.3(2) . . ?
C00W C00N C00L 119.9(3) . . ?
C00W C00N C00M 119.7(3) . . ?
O008 C00O N00C 128.1(3) . . ?
O008 C00O C00U 119.2(2) . . ?
N00C C00O C00U 112.6(2) . . ?
C00J C00P H00P 119.7 . . ?
C00J C00P C00S 120.6(3) . . ?
C00S C00P H00P 119.7 . . ?
C00I C00Q H00A 108.9 . . ?
C00I C00Q H00B 108.9 . . ?
C00I C00Q C010 113.2(2) . . ?
H00A C00Q H00B 107.7 . . ?
C010 C00Q H00A 108.9 . . ?
C010 C00Q H00B 108.9 . . ?
F002 C00R C010 113.1(2) . . ?
F007 C00R F002 106.5(3) . . ?
F007 C00R C010 111.1(2) . . ?
F009 C00R F002 106.9(2) . . ?
F009 C00R F007 106.5(2) . . ?
F009 C00R C010 112.2(3) . . ?
C00H C00S C00P 119.1(3) . . ?
C00H C00S H00S 120.4 . . ?
C00P C00S H00S 120.4 . . ?
F003 C00T F00A 106.1(2) . . ?
F003 C00T C010 113.5(2) . . ?
F004 C00T F003 105.9(3) . . ?
F004 C00T F00A 106.8(3) . . ?
F004 C00T C010 111.4(2) . . ?
F00A C00T C010 112.6(3) . . ?
N00E C00U C00O 111.3(2) . . ?
N00E C00U H00U 108.9 . . ?
N00E C00U C00Z 105.4(2) . . ?
C00O C00U H00U 108.9 . . ?
C00O C00U C00Z 113.2(2) . . ?
C00Z C00U H00U 108.9 . . ?
C011 C00V C014 123.1(3) . . ?
C011 C00V C017 115.7(3) . . ?
C017 C00V C014 121.1(3) . . ?
C00N C00W H00W 120.2 . . ?
C012 C00W C00N 119.7(3) . . ?
C012 C00W H00W 120.2 . . ?
C00L C00X H00X 119.9 . . ?
C013 C00X C00L 120.3(3) . . ?
C013 C00X H00X 119.9 . . ?
N00E C00Y H00C 111.2 . . ?
N00E C00Y H00D 111.2 . . ?
N00E C00Y C016 102.7(2) . . ?
H00C C00Y H00D 109.1 . . ?
C016 C00Y H00C 111.2 . . ?
C016 C00Y H00D 111.2 . . ?
C00U C00Z H00E 110.8 . . ?
C00U C00Z H00F 110.8 . . ?
H00E C00Z H00F 108.8 . . ?
C016 C00Z C00U 104.9(2) . . ?
C016 C00Z H00E 110.8 . . ?
C016 C00Z H00F 110.8 . . ?
C00Q C010 H010 107.5 . . ?
C00R C010 C00Q 111.2(2) . . ?
C00R C010 C00T 111.7(2) . . ?
C00R C010 H010 107.5 . . ?
C00T C010 C00Q 111.3(2) . . ?
C00T C010 H010 107.5 . . ?
F0D C011 C00V 121.4(3) . . ?
F0D C011 C015 115.2(3) . . ?
C00V C011 C015 123.2(4) . . ?
C00W C012 H012 119.8 . . ?
C00W C012 C013 120.4(3) . . ?
C013 C012 H012 119.8 . . ?
C00X C013 C012 119.9(3) . . ?
C00X C013 H013 120.1 . . ?
C012 C013 H013 120.1 . . ?
N00E C014 C00V 114.5(2) . . ?
N00E C014 H01A 108.6 . . ?
N00E C014 H01B 108.6 . . ?
C00V C014 H01A 108.6 . . ?
C00V C014 H01B 108.6 . . ?
H01A C014 H01B 107.6 . . ?
C011 C015 H015 120.5 . . ?
C019 C015 C011 119.0(4) . . ?
C019 C015 H015 120.5 . . ?
C00Y C016 C00Z 103.0(3) . . ?
C00Y C016 H01C 111.2 . . ?
C00Y C016 H01D 111.2 . . ?
C00Z C016 H01C 111.2 . . ?
C00Z C016 H01D 111.2 . . ?
H01C C016 H01D 109.1 . . ?
C018 C017 C00V 122.1(3) . . ?
F1 C017 C00V 122.5(4) . . ?
F1 C017 C018 115.2(4) . . ?
C017 C018 H018 120.1 . . ?
C019 C018 C017 119.8(4) . . ?
C019 C018 H018 120.1 . . ?
C015 C019 C018 120.3(4) . . ?
C015 C019 H019 119.9 . . ?
C018 C019 H019 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni01 O006 C00G O5 172.2(2) . . . . ?
Ni01 O006 C00G C00I -6.5(3) . . . . ?
Ni01 N0B C00I C00G 18.8(2) . . . . ?
Ni01 N0B C00I C00Q -99.9(2) . . . . ?
Ni01 N0B C00M C00K 11.4(4) . . . . ?
Ni01 N0B C00M C00N -168.97(18) . . . . ?
Ni01 N00C C00F C00J 160.8(2) . . . . ?
Ni01 N00C C00F C00K -14.6(3) . . . . ?
Ni01 N00C C00O O008 162.5(2) . . . . ?
Ni01 N00C C00O C00U -15.6(3) . . . . ?
Ni01 N00E C00U C00O 28.9(2) . . . . ?
Ni01 N00E C00U C00Z -94.2(2) . . . . ?
Ni01 N00E C00Y C016 70.4(3) . . . . ?
Ni01 N00E C014 C00V -38.2(3) . . . . ?
F002 C00R C010 C00Q -68.6(3) . . . . ?
F002 C00R C010 C00T 56.5(3) . . . . ?
F003 C00T C010 C00Q 56.3(3) . . . . ?
F003 C00T C010 C00R -68.7(3) . . . . ?
F004 C00T C010 C00Q -63.2(3) . . . . ?
F004 C00T C010 C00R 171.9(2) . . . . ?
O5 C00G C00I N0B 173.2(2) . . . . ?
O5 C00G C00I C00Q -69.6(3) . . . . ?
O006 Ni01 N0B C00I -18.78(17) . . . . ?
O006 Ni01 N0B C00M 156.1(2) . . . . ?
O006 C00G C00I N0B -8.0(3) . . . . ?
O006 C00G C00I C00Q 109.3(3) . . . . ?
F007 C00R C010 C00Q 51.2(3) . . . . ?
F007 C00R C010 C00T 176.2(2) . . . . ?
O008 C00O C00U N00E 171.4(2) . . . . ?
O008 C00O C00U C00Z -70.1(3) . . . . ?
F009 C00R C010 C00Q 170.4(2) . . . . ?
F009 C00R C010 C00T -64.6(3) . . . . ?
F00A C00T C010 C00Q 176.8(2) . . . . ?
F00A C00T C010 C00R 51.8(3) . . . . ?
N0B Ni01 O006 C00G 14.64(19) . . . . ?
N0B Ni01 N00C C00F 27.7(2) . . . . ?
N0B Ni01 N00C C00O -156.07(19) . . . . ?
N0B C00I C00Q C010 -176.5(2) . . . . ?
N0B C00M C00N C00L -101.6(3) . . . . ?
N0B C00M C00N C00W 79.8(3) . . . . ?
N00C Ni01 N0B C00I 158.44(17) . . . . ?
N00C Ni01 N0B C00M -26.7(2) . . . . ?
N00C C00F C00J C00P -171.7(3) . . . . ?
N00C C00F C00K C00H 171.7(2) . . . . ?
N00C C00F C00K C00M -9.9(4) . . . . ?
N00C C00O C00U N00E -10.3(3) . . . . ?
N00C C00O C00U C00Z 108.2(3) . . . . ?
F0D C011 C015 C019 173.9(3) . . . . ?
N00E Ni01 O006 C00G -168.97(19) . . . . ?
N00E Ni01 N00C C00F -148.7(2) . . . . ?
N00E Ni01 N00C C00O 27.50(19) . . . . ?
N00E C00U C00Z C016 0.0(3) . . . . ?
N00E C00Y C016 C00Z 42.5(3) . . . . ?
C00F N00C C00O O008 -21.1(4) . . . . ?
C00F N00C C00O C00U 160.7(2) . . . . ?
C00F C00J C00P C00S -1.2(4) . . . . ?
C00F C00K C00M N0B 12.0(4) . . . . ?
C00F C00K C00M C00N -167.6(2) . . . . ?
C00G C00I C00Q C010 66.9(3) . . . . ?
C00H C00K C00M N0B -169.6(2) . . . . ?
C00H C00K C00M C00N 10.8(4) . . . . ?
C00I N0B C00M C00K -174.1(2) . . . . ?
C00I N0B C00M C00N 5.5(4) . . . . ?
C00I C00Q C010 C00R -152.5(2) . . . . ?
C00I C00Q C010 C00T 82.2(3) . . . . ?
C00J C00F C00K C00H -3.8(4) . . . . ?
C00J C00F C00K C00M 174.6(2) . . . . ?
C00J C00P C00S C00H -1.4(4) . . . . ?
C00K C00F C00J C00P 3.8(4) . . . . ?
C00K C00H C00S C00P 1.3(4) . . . . ?
C00K C00M C00N C00L 78.1(3) . . . . ?
C00K C00M C00N C00W -100.6(3) . . . . ?
C00L C00N C00W C012 -0.2(4) . . . . ?
C00L C00X C013 C012 -1.0(5) . . . . ?
C00M N0B C00I C00G -156.5(2) . . . . ?
C00M N0B C00I C00Q 84.9(3) . . . . ?
C00M C00N C00W C012 178.5(3) . . . . ?
C00N C00L C00X C013 0.6(4) . . . . ?
C00N C00W C012 C013 -0.2(5) . . . . ?
C00O N00C C00F C00J -15.1(4) . . . . ?
C00O N00C C00F C00K 169.5(2) . . . . ?
C00O C00U C00Z C016 -121.9(3) . . . . ?
C00S C00H C00K C00F 1.4(4) . . . . ?
C00S C00H C00K C00M -177.1(3) . . . . ?
C00U N00E C00Y C016 -43.0(3) . . . . ?
C00U N00E C014 C00V 78.7(3) . . . . ?
C00U C00Z C016 C00Y -25.9(3) . . . . ?
C00V C011 C015 C019 -0.7(5) . . . . ?
C00V C017 C018 C019 -0.4(5) . . . . ?
C00W C012 C013 C00X 0.8(5) . . . . ?
C00X C00L C00N C00M -178.7(2) . . . . ?
C00X C00L C00N C00W 0.0(4) . . . . ?
C00Y N00E C00U C00O 149.2(2) . . . . ?
C00Y N00E C00U C00Z 26.2(3) . . . . ?
C00Y N00E C014 C00V -164.7(3) . . . . ?
C011 C00V C014 N00E -87.6(3) . . . . ?
C011 C00V C017 C018 0.7(4) . . . . ?
C011 C00V C017 F1 174.7(5) . . . . ?
C011 C015 C019 C018 1.0(5) . . . . ?
C014 N00E C00U C00O -91.0(3) . . . . ?
C014 N00E C00U C00Z 145.9(2) . . . . ?
C014 N00E C00Y C016 -165.9(2) . . . . ?
C014 C00V C011 F0D 3.8(5) . . . . ?
C014 C00V C011 C015 178.2(3) . . . . ?
C014 C00V C017 C018 -177.6(3) . . . . ?
C014 C00V C017 F1 -3.6(6) . . . . ?
C017 C00V C011 F0D -174.4(3) . . . . ?
C017 C00V C011 C015 -0.1(5) . . . . ?
C017 C00V C014 N00E 90.6(3) . . . . ?
C017 C018 C019 C015 -0.4(5) . . . . ?
F1 C017 C018 C019 -174.9(5) . . . . ?

_olex2_submission_original_sample_id gc79b1f2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_gn_100b
_database_code_depnum_ccdc_archive 'CCDC 2144789'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2022-01-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
b.kauffmann@iecb.u-bordeaux.fr
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H4 F6 N2'
_chemical_formula_sum            'C7 H4 F6 N2'
_chemical_formula_weight         230.12
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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                   13.7855(12)
_cell_length_b                   5.6753(6)
_cell_length_c                   11.6678(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.923(8)
_cell_angle_gamma                90
_cell_volume                     886.03(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1548
_cell_measurement_temperature    145
_cell_measurement_theta_max      64.4670
_cell_measurement_theta_min      3.2630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5367
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.917
_diffrn_reflns_theta_min         3.303
_diffrn_ambient_temperature      145
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -126.00  53.00   1.00    2.00    --  -36.30   8.00  31.00  179
  2  ω   -199.00 -21.00   1.00   15.00    -- -110.00   8.00  31.00  178
  3  ω   -126.00  53.00   1.00    2.00    --  -36.30  55.00 -60.00  179
  4  ω   -126.00  53.00   1.00    2.00    --  -36.30  55.00-120.00  179
  5  ω   -126.00  53.00   1.00    2.00    --  -36.30  55.00 -30.00  179
  6  ω   -199.00 -21.00   1.00   15.00    -- -110.00  55.00 100.47  178
  7  ω   -199.00 -21.00   1.00   15.00    -- -110.00  55.00-179.48  178
  8  ω   -199.00 -21.00   1.00   15.00    -- -110.00  55.00 122.51  178
  9  ω   -199.00 -21.00   1.00   15.00    -- -110.00   9.00-180.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku FRX'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0786147000
_diffrn_orient_matrix_UB_12      0.0191626000
_diffrn_orient_matrix_UB_13      -0.0736973000
_diffrn_orient_matrix_UB_21      0.0839754000
_diffrn_orient_matrix_UB_22      -0.0315420000
_diffrn_orient_matrix_UB_23      0.1128674000
_diffrn_orient_matrix_UB_31      -0.0042363000
_diffrn_orient_matrix_UB_32      -0.2688737000
_diffrn_orient_matrix_UB_33      -0.0186241000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1314
_reflns_number_total             1698
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1574P)²+0.2221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2405
_refine_ls_wR_factor_ref         0.2569
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009), C00B(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B)
;
_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
F001 F 0.05759(18) 0.7720(5) 0.5524(2) 0.0888(8) Uani 1 1 d . . . . .
F002 F 0.03243(19) 0.4972(5) 0.7261(3) 0.0988(9) Uani 1 1 d . . . . .
F003 F 0.1209(2) 0.2377(5) 0.6706(3) 0.1013(10) Uani 1 1 d . . . . .
F004 F 0.1621(2) 0.3619(6) 0.8449(2) 0.0997(10) Uani 1 1 d . . . . .
F005 F 0.1571(2) 0.5318(6) 0.4976(2) 0.1010(10) Uani 1 1 d . . . . .
F006 F 0.2061(2) 0.8784(6) 0.5525(3) 0.1029(10) Uani 1 1 d . . . . .
N007 N 0.3600(3) 1.0313(7) 0.9045(3) 0.0807(10) Uani 1 1 d . . . . .
N008 N 0.5476(3) 0.4538(7) 0.8606(3) 0.0812(10) Uani 1 1 d . . . . .
C009 C 0.1901(3) 0.6195(7) 0.7013(3) 0.0630(9) Uani 1 1 d . . . . .
H009 H 0.188760 0.755674 0.752571 0.076 Uiso 1 1 calc R U . . .
C00A C 0.2997(2) 0.5406(7) 0.7199(3) 0.0618(8) Uani 1 1 d . . . . .
H00A H 0.329313 0.622440 0.663750 0.074 Uiso 1 1 calc R U . . .
H00B H 0.301183 0.373195 0.703608 0.074 Uiso 1 1 calc R U . . .
C00B C 0.3636(3) 0.5880(7) 0.8459(3) 0.0632(9) Uani 1 1 d . . . . .
H00C H 0.336597 0.494665 0.901786 0.076 Uiso 1 1 calc R U . . .
C00C C 0.4680(3) 0.5133(7) 0.8546(3) 0.0679(9) Uani 1 1 d . . . . .
C00D C 0.3630(3) 0.8394(7) 0.8795(3) 0.0663(9) Uani 1 1 d . . . . .
C00E C 0.1257(3) 0.4293(7) 0.7352(4) 0.0714(10) Uani 1 1 d . . . . .
C00F C 0.1512(3) 0.6984(9) 0.5756(4) 0.0787(11) 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
F001 C00F 1.321(5) . ?
F002 C00E 1.321(5) . ?
F003 C00E 1.315(5) . ?
F004 C00E 1.314(5) . ?
F005 C00F 1.329(5) . ?
F006 C00F 1.337(6) . ?
N007 C00D 1.131(5) . ?
N008 C00C 1.135(5) . ?
C009 H009 0.9800 . ?
C009 C00A 1.540(4) . ?
C009 C00E 1.510(5) . ?
C009 C00F 1.504(5) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00A C00B 1.545(5) . ?
C00B H00C 0.9800 . ?
C00B C00C 1.480(5) . ?
C00B C00D 1.480(6) . ?

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
C00A C009 H009 107.8 . . ?
C00E C009 H009 107.8 . . ?
C00E C009 C00A 112.0(3) . . ?
C00F C009 H009 107.8 . . ?
C00F C009 C00A 109.4(3) . . ?
C00F C009 C00E 111.9(3) . . ?
C009 C00A H00A 108.9 . . ?
C009 C00A H00B 108.9 . . ?
C009 C00A C00B 113.5(3) . . ?
H00A C00A H00B 107.7 . . ?
C00B C00A H00A 108.9 . . ?
C00B C00A H00B 108.9 . . ?
C00A C00B H00C 108.5 . . ?
C00C C00B C00A 109.7(3) . . ?
C00C C00B H00C 108.5 . . ?
C00D C00B C00A 112.4(3) . . ?
C00D C00B H00C 108.5 . . ?
C00D C00B C00C 109.0(3) . . ?
N008 C00C C00B 179.2(5) . . ?
N007 C00D C00B 178.3(4) . . ?
F002 C00E C009 113.1(3) . . ?
F003 C00E F002 106.4(3) . . ?
F003 C00E C009 113.1(3) . . ?
F004 C00E F002 107.4(3) . . ?
F004 C00E F003 105.8(4) . . ?
F004 C00E C009 110.6(3) . . ?
F001 C00F F005 107.6(3) . . ?
F001 C00F F006 106.8(4) . . ?
F001 C00F C009 113.3(3) . . ?
F005 C00F F006 105.9(4) . . ?
F005 C00F C009 112.9(4) . . ?
F006 C00F C009 109.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C009 C00A C00B C00C -178.4(3) . . . . ?
C009 C00A C00B C00D -56.9(4) . . . . ?
C00A C009 C00E F002 176.5(3) . . . . ?
C00A C009 C00E F003 -62.4(4) . . . . ?
C00A C009 C00E F004 56.0(4) . . . . ?
C00A C009 C00F F001 -179.2(4) . . . . ?
C00A C009 C00F F005 58.0(4) . . . . ?
C00A C009 C00F F006 -59.9(4) . . . . ?
C00E C009 C00A C00B -87.5(4) . . . . ?
C00E C009 C00F F001 56.1(5) . . . . ?
C00E C009 C00F F005 -66.7(4) . . . . ?
C00E C009 C00F F006 175.4(3) . . . . ?
C00F C009 C00A C00B 147.8(3) . . . . ?
C00F C009 C00E F002 -60.2(5) . . . . ?
C00F C009 C00E F003 60.8(4) . . . . ?
C00F C009 C00E F004 179.3(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
;
_oxdiff_exptl_absorpt_empirical_full_max 4.752
_oxdiff_exptl_absorpt_empirical_full_min 0.281
