# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_469
_database_code_depnum_ccdc_archive 'CCDC 869395'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H24 F12 Hg3 N2 Ni O4'
_chemical_formula_weight         1461.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4187(12)
_cell_length_b                   23.393(2)
_cell_length_c                   13.9436(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.548(2)
_cell_angle_gamma                90.00
_cell_volume                     3720.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5301
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.10

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2696
_exptl_absorpt_coefficient_mu    12.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0739
_exptl_absorpt_correction_T_max  0.4241
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32243
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8522
_reflns_number_gt                6406
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
; 
  APEX-II (BRUKER-NONIUS, 2003) 
;
_computing_data_reduction        APEX-II
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0142P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8522
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.42439(2) 0.363422(11) 0.853458(18) 0.01642(6) Uani 1 1 d . . .
Hg2 Hg 0.51956(2) 0.220552(11) 0.815501(18) 0.01699(7) Uani 1 1 d . . .
Hg3 Hg 0.22556(2) 0.248226(11) 0.885680(18) 0.01680(6) Uani 1 1 d . . .
C1 C 0.5935(6) 0.3466(3) 0.8126(4) 0.0194(15) Uani 1 1 d . . .
C2 C 0.6708(6) 0.3898(3) 0.7974(4) 0.0184(15) Uani 1 1 d . . .
C3 C 0.7806(6) 0.3806(3) 0.7640(5) 0.0212(16) Uani 1 1 d . . .
C4 C 0.8179(6) 0.3250(3) 0.7492(4) 0.0209(16) Uani 1 1 d . . .
C5 C 0.7413(6) 0.2808(3) 0.7661(4) 0.0198(15) Uani 1 1 d . . .
C6 C 0.6290(5) 0.2893(3) 0.7959(4) 0.0140(14) Uani 1 1 d . . .
C7 C 0.4060(5) 0.1546(3) 0.8467(4) 0.0155(14) Uani 1 1 d . . .
C8 C 0.4427(5) 0.0992(3) 0.8437(4) 0.0168(14) Uani 1 1 d . . .
C9 C 0.3737(6) 0.0543(3) 0.8686(5) 0.0217(16) Uani 1 1 d . . .
C10 C 0.2624(6) 0.0649(3) 0.8967(5) 0.0203(16) Uani 1 1 d . . .
C11 C 0.2219(6) 0.1202(3) 0.8991(5) 0.0206(16) Uani 1 1 d . . .
C12 C 0.2909(5) 0.1663(3) 0.8749(4) 0.0157(14) Uani 1 1 d . . .
C13 C 0.1738(6) 0.3322(3) 0.8985(4) 0.0169(14) Uani 1 1 d . . .
C14 C 0.0592(5) 0.3462(3) 0.9181(5) 0.0178(15) Uani 1 1 d . . .
C15 C 0.0199(5) 0.4013(3) 0.9275(5) 0.0184(15) Uani 1 1 d . . .
C16 C 0.0971(5) 0.4458(3) 0.9174(4) 0.0148(14) Uani 1 1 d . . .
C17 C 0.2130(6) 0.4322(3) 0.9018(4) 0.0169(15) Uani 1 1 d . . .
C18 C 0.2526(5) 0.3778(3) 0.8898(4) 0.0167(15) Uani 1 1 d . . .
F1 F 0.6411(3) 0.44544(16) 0.8156(3) 0.0266(9) Uani 1 1 d . . .
F2 F 0.8536(3) 0.42444(16) 0.7462(3) 0.0294(10) Uani 1 1 d . . .
F3 F 0.9253(3) 0.31443(16) 0.7183(3) 0.0277(10) Uani 1 1 d . . .
F4 F 0.7803(3) 0.22681(16) 0.7516(3) 0.0250(9) Uani 1 1 d . . .
F5 F 0.5528(3) 0.08658(15) 0.8149(3) 0.0234(9) Uani 1 1 d . . .
F6 F 0.4153(3) -0.00044(15) 0.8673(3) 0.0289(10) Uani 1 1 d . . .
F7 F 0.1929(3) 0.02043(15) 0.9189(3) 0.0296(10) Uani 1 1 d . . .
F8 F 0.1102(3) 0.12862(15) 0.9268(3) 0.0245(9) Uani 1 1 d . . .
F9 F -0.0211(3) 0.30352(15) 0.9290(3) 0.0236(9) Uani 1 1 d . . .
F10 F -0.0938(3) 0.41201(15) 0.9459(3) 0.0254(9) Uani 1 1 d . . .
F11 F 0.0617(3) 0.49999(15) 0.9205(3) 0.0243(9) Uani 1 1 d . . .
F12 F 0.2884(3) 0.47749(15) 0.8975(3) 0.0232(9) Uani 1 1 d . . .
Ni1 Ni 0.47174(7) 0.18611(3) 0.58145(6) 0.01539(18) Uani 1 1 d . . .
C19 C 0.5926(6) 0.2892(3) 0.5476(4) 0.0171(15) Uani 1 1 d . . .
C20 C 0.5928(6) 0.3496(3) 0.5429(4) 0.0200(16) Uani 1 1 d . . .
H20A H 0.5229 0.3698 0.5551 0.024 Uiso 1 1 calc R . .
C21 C 0.6900(6) 0.3797(3) 0.5214(5) 0.0223(16) Uani 1 1 d . . .
H21A H 0.6868 0.4203 0.5187 0.027 Uiso 1 1 calc R . .
C22 C 0.7951(6) 0.3513(3) 0.5030(5) 0.0249(17) Uani 1 1 d . . .
H22A H 0.8628 0.3724 0.4872 0.030 Uiso 1 1 calc R . .
C23 C 0.7985(6) 0.2931(3) 0.5082(4) 0.0199(15) Uani 1 1 d . . .
H23A H 0.8697 0.2738 0.4963 0.024 Uiso 1 1 calc R . .
C24 C 0.6994(6) 0.2607(3) 0.5307(4) 0.0170(15) Uani 1 1 d . . .
C25 C 0.7098(6) 0.2006(3) 0.5451(4) 0.0178(15) Uani 1 1 d . . .
H25A H 0.7843 0.1839 0.5360 0.021 Uiso 1 1 calc R . .
C26 C 0.6547(6) 0.1071(3) 0.5948(5) 0.0224(16) Uani 1 1 d . . .
H26A H 0.6796 0.1041 0.6635 0.027 Uiso 1 1 calc R . .
H26B H 0.7190 0.0928 0.5559 0.027 Uiso 1 1 calc R . .
C27 C 0.5443(5) 0.0725(3) 0.5741(5) 0.0197(15) Uani 1 1 d . . .
H27A H 0.5389 0.0609 0.5058 0.024 Uiso 1 1 calc R . .
H27B H 0.5451 0.0376 0.6143 0.024 Uiso 1 1 calc R . .
C28 C 0.3480(6) 0.0855(3) 0.6203(4) 0.0204(15) Uani 1 1 d . . .
H28A H 0.3473 0.0450 0.6258 0.025 Uiso 1 1 calc R . .
C29 C 0.2416(5) 0.1151(3) 0.6395(4) 0.0148(14) Uani 1 1 d . . .
C30 C 0.1442(6) 0.0840(3) 0.6695(4) 0.0205(15) Uani 1 1 d . . .
H30A H 0.1495 0.0436 0.6756 0.025 Uiso 1 1 calc R . .
C31 C 0.0425(6) 0.1109(3) 0.6899(5) 0.0256(17) Uani 1 1 d . . .
H31A H -0.0224 0.0895 0.7106 0.031 Uiso 1 1 calc R . .
C32 C 0.0346(6) 0.1701(3) 0.6801(5) 0.0244(16) Uani 1 1 d . . .
H32A H -0.0360 0.1889 0.6953 0.029 Uiso 1 1 calc R . .
C33 C 0.1262(6) 0.2017(3) 0.6489(4) 0.0201(15) Uani 1 1 d . . .
H33A H 0.1181 0.2419 0.6420 0.024 Uiso 1 1 calc R . .
C34 C 0.2329(5) 0.1751(3) 0.6269(4) 0.0166(14) Uani 1 1 d . . .
N1 N 0.6265(5) 0.1671(2) 0.5694(4) 0.0177(12) Uani 1 1 d . . .
N2 N 0.4443(4) 0.1089(2) 0.5963(4) 0.0167(12) Uani 1 1 d . . .
O1 O 0.4938(4) 0.26318(18) 0.5653(3) 0.0190(10) Uani 1 1 d . . .
O2 O 0.3184(4) 0.20713(17) 0.5971(3) 0.0188(10) Uani 1 1 d . . .
O50 O 0.2330(4) 0.4130(2) 0.6321(4) 0.0387(14) Uani 1 1 d . . .
C51 C 0.1110(6) 0.4184(3) 0.6504(5) 0.037(2) Uani 1 1 d . . .
H51A H 0.0951 0.4056 0.7163 0.044 Uiso 1 1 calc R . .
H51B H 0.0623 0.3957 0.6039 0.044 Uiso 1 1 calc R . .
C52 C 0.0857(6) 0.4825(4) 0.6383(5) 0.042(2) Uani 1 1 d . . .
H52A H 0.0672 0.4923 0.5703 0.050 Uiso 1 1 calc R . .
H52B H 0.0200 0.4946 0.6776 0.050 Uiso 1 1 calc R . .
C53 C 0.1997(6) 0.5095(3) 0.6739(5) 0.0331(19) Uani 1 1 d . . .
H53A H 0.2004 0.5160 0.7441 0.040 Uiso 1 1 calc R . .
H53B H 0.2125 0.5464 0.6414 0.040 Uiso 1 1 calc R . .
C54 C 0.2920(6) 0.4663(3) 0.6487(5) 0.0347(19) Uani 1 1 d . . .
H54A H 0.3316 0.4785 0.5903 0.042 Uiso 1 1 calc R . .
H54B H 0.3516 0.4625 0.7020 0.042 Uiso 1 1 calc R . .
O40 O 0.3188(4) 0.3081(2) 0.7048(3) 0.0352(13) Uani 1 1 d . . .
H40O H 0.3519 0.2903 0.6603 0.053 Uiso 1 1 d R . .
H40P H 0.3159 0.3439 0.6943 0.053 Uiso 1 1 d R . .


_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
Hg1 C1 2.075(7) . ?
Hg1 C18 2.075(6) . ?
Hg2 C6 2.062(6) . ?
Hg2 C7 2.073(6) . ?
Hg3 C13 2.062(6) . ?
Hg3 C12 2.064(6) . ?
C1 C2 1.365(8) . ?
C1 C6 1.421(8) . ?
C2 F1 1.372(7) . ?
C2 C3 1.373(9) . ?
C3 F2 1.351(7) . ?
C3 C4 1.388(9) . ?
C4 F3 1.341(7) . ?
C4 C5 1.381(9) . ?
C5 F4 1.358(7) . ?
C5 C6 1.380(8) . ?
C7 C8 1.364(8) . ?
C7 C12 1.415(8) . ?
C8 C9 1.366(9) . ?
C8 F5 1.369(7) . ?
C9 F6 1.366(7) . ?
C9 C10 1.369(9) . ?
C10 F7 1.352(7) . ?
C10 C11 1.374(9) . ?
C11 F8 1.363(7) . ?
C11 C12 1.388(8) . ?
C13 C14 1.388(8) . ?
C13 C18 1.404(8) . ?
C14 F9 1.368(7) . ?
C14 C15 1.374(8) . ?
C15 F10 1.357(7) . ?
C15 C16 1.375(8) . ?
C16 F11 1.332(6) . ?
C16 C17 1.389(8) . ?
C17 C18 1.362(8) . ?
C17 F12 1.369(7) . ?
Ni1 O1 1.836(4) . ?
Ni1 N1 1.837(5) . ?
Ni1 O2 1.841(4) . ?
Ni1 N2 1.847(5) . ?
C19 O1 1.315(7) . ?
C19 C20 1.415(8) . ?
C19 C24 1.419(8) . ?
C20 C21 1.359(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.405(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.366(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.408(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.424(8) . ?
C25 N1 1.290(7) . ?
C25 H25A 0.9500 . ?
C26 N1 1.480(8) . ?
C26 C27 1.514(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N2 1.468(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N2 1.286(8) . ?
C28 C29 1.434(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.408(8) . ?
C29 C34 1.418(8) . ?
C30 C31 1.361(9) . ?
C30 H30A 0.9500 . ?
C31 C32 1.396(9) . ?
C31 H31A 0.9500 . ?
C32 C33 1.368(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.413(8) . ?
C33 H33A 0.9500 . ?
C34 O2 1.313(7) . ?
O50 C54 1.431(8) . ?
O50 C51 1.434(8) . ?
C51 C52 1.534(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.510(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.513(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O40 H40O 0.8500 . ?
O40 H40P 0.8501 . ?

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
C1 Hg1 C18 177.5(2) . . ?
C6 Hg2 C7 174.9(2) . . ?
C13 Hg3 C12 175.4(2) . . ?
C2 C1 C6 118.8(6) . . ?
C2 C1 Hg1 121.2(5) . . ?
C6 C1 Hg1 119.9(5) . . ?
C1 C2 F1 120.5(6) . . ?
C1 C2 C3 122.9(6) . . ?
F1 C2 C3 116.6(6) . . ?
F2 C3 C2 121.6(6) . . ?
F2 C3 C4 119.2(6) . . ?
C2 C3 C4 119.2(6) . . ?
F3 C4 C5 120.8(6) . . ?
F3 C4 C3 120.8(6) . . ?
C5 C4 C3 118.4(6) . . ?
F4 C5 C6 119.6(6) . . ?
F4 C5 C4 117.1(6) . . ?
C6 C5 C4 123.3(6) . . ?
C5 C6 C1 117.4(6) . . ?
C5 C6 Hg2 120.3(5) . . ?
C1 C6 Hg2 122.3(5) . . ?
C8 C7 C12 118.9(6) . . ?
C8 C7 Hg2 120.3(5) . . ?
C12 C7 Hg2 120.8(5) . . ?
C7 C8 C9 122.8(6) . . ?
C7 C8 F5 120.1(6) . . ?
C9 C8 F5 117.1(6) . . ?
C8 C9 F6 120.8(6) . . ?
C8 C9 C10 119.1(6) . . ?
F6 C9 C10 120.0(6) . . ?
F7 C10 C9 119.2(6) . . ?
F7 C10 C11 121.1(6) . . ?
C9 C10 C11 119.7(6) . . ?
F8 C11 C10 117.7(6) . . ?
F8 C11 C12 120.3(6) . . ?
C10 C11 C12 122.0(6) . . ?
C11 C12 C7 117.5(6) . . ?
C11 C12 Hg3 119.6(5) . . ?
C7 C12 Hg3 122.9(5) . . ?
C14 C13 C18 116.9(6) . . ?
C14 C13 Hg3 121.2(5) . . ?
C18 C13 Hg3 122.0(5) . . ?
F9 C14 C15 116.8(6) . . ?
F9 C14 C13 119.5(6) . . ?
C15 C14 C13 123.7(6) . . ?
F10 C15 C14 120.7(6) . . ?
F10 C15 C16 120.2(6) . . ?
C14 C15 C16 119.1(6) . . ?
F11 C16 C15 121.4(5) . . ?
F11 C16 C17 121.1(6) . . ?
C15 C16 C17 117.5(6) . . ?
C18 C17 F12 120.4(6) . . ?
C18 C17 C16 123.9(6) . . ?
F12 C17 C16 115.7(6) . . ?
C17 C18 C13 118.8(6) . . ?
C17 C18 Hg1 120.2(5) . . ?
C13 C18 Hg1 120.9(5) . . ?
O1 Ni1 N1 95.1(2) . . ?
O1 Ni1 O2 83.62(18) . . ?
N1 Ni1 O2 177.8(2) . . ?
O1 Ni1 N2 178.1(2) . . ?
N1 Ni1 N2 86.7(2) . . ?
O2 Ni1 N2 94.6(2) . . ?
O1 C19 C20 118.3(6) . . ?
O1 C19 C24 124.4(6) . . ?
C20 C19 C24 117.3(6) . . ?
C21 C20 C19 122.1(6) . . ?
C21 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C20 C21 C22 120.5(6) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C21 119.0(6) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C22 C23 C24 121.8(6) . . ?
C22 C23 H23A 119.1 . . ?
C24 C23 H23A 119.1 . . ?
C23 C24 C19 119.3(6) . . ?
C23 C24 C25 120.0(6) . . ?
C19 C24 C25 120.4(6) . . ?
N1 C25 C24 125.4(6) . . ?
N1 C25 H25A 117.3 . . ?
C24 C25 H25A 117.3 . . ?
N1 C26 C27 106.9(5) . . ?
N1 C26 H26A 110.3 . . ?
C27 C26 H26A 110.3 . . ?
N1 C26 H26B 110.3 . . ?
C27 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
N2 C27 C26 107.5(5) . . ?
N2 C27 H27A 110.2 . . ?
C26 C27 H27A 110.2 . . ?
N2 C27 H27B 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
N2 C28 C29 125.8(6) . . ?
N2 C28 H28A 117.1 . . ?
C29 C28 H28A 117.1 . . ?
C30 C29 C34 119.7(6) . . ?
C30 C29 C28 119.6(6) . . ?
C34 C29 C28 120.7(6) . . ?
C31 C30 C29 121.1(6) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C30 C31 C32 119.4(6) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C33 C32 C31 121.4(6) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C32 C33 C34 120.7(6) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
O2 C34 C33 118.5(6) . . ?
O2 C34 C29 123.7(6) . . ?
C33 C34 C29 117.8(6) . . ?
C25 N1 C26 119.0(5) . . ?
C25 N1 Ni1 126.9(4) . . ?
C26 N1 Ni1 114.1(4) . . ?
C28 N2 C27 119.4(5) . . ?
C28 N2 Ni1 126.7(5) . . ?
C27 N2 Ni1 113.9(4) . . ?
C19 O1 Ni1 127.0(4) . . ?
C34 O2 Ni1 127.6(4) . . ?
C54 O50 C51 110.3(6) . . ?
O50 C51 C52 104.3(6) . . ?
O50 C51 H51A 110.9 . . ?
C52 C51 H51A 110.9 . . ?
O50 C51 H51B 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
C53 C52 C51 102.5(6) . . ?
C53 C52 H52A 111.3 . . ?
C51 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
C51 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C52 C53 C54 104.1(6) . . ?
C52 C53 H53A 110.9 . . ?
C54 C53 H53A 110.9 . . ?
C52 C53 H53B 110.9 . . ?
C54 C53 H53B 110.9 . . ?
H53A C53 H53B 109.0 . . ?
O50 C54 C53 107.0(6) . . ?
O50 C54 H54A 110.3 . . ?
C53 C54 H54A 110.3 . . ?
O50 C54 H54B 110.3 . . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?
H40O O40 H40P 111.8 . . ?

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
C18 Hg1 C1 C2 133(6) . . . . ?
C18 Hg1 C1 C6 -44(6) . . . . ?
C6 C1 C2 F1 -177.9(5) . . . . ?
Hg1 C1 C2 F1 4.8(8) . . . . ?
C6 C1 C2 C3 1.9(10) . . . . ?
Hg1 C1 C2 C3 -175.5(5) . . . . ?
C1 C2 C3 F2 177.5(6) . . . . ?
F1 C2 C3 F2 -2.8(9) . . . . ?
C1 C2 C3 C4 -3.2(10) . . . . ?
F1 C2 C3 C4 176.6(5) . . . . ?
F2 C3 C4 F3 0.6(9) . . . . ?
C2 C3 C4 F3 -178.8(6) . . . . ?
F2 C3 C4 C5 -178.8(5) . . . . ?
C2 C3 C4 C5 1.8(9) . . . . ?
F3 C4 C5 F4 1.0(9) . . . . ?
C3 C4 C5 F4 -179.6(5) . . . . ?
F3 C4 C5 C6 -178.6(6) . . . . ?
C3 C4 C5 C6 0.8(9) . . . . ?
F4 C5 C6 C1 178.4(5) . . . . ?
C4 C5 C6 C1 -2.1(9) . . . . ?
F4 C5 C6 Hg2 -1.3(8) . . . . ?
C4 C5 C6 Hg2 178.2(5) . . . . ?
C2 C1 C6 C5 0.7(9) . . . . ?
Hg1 C1 C6 C5 178.1(4) . . . . ?
C2 C1 C6 Hg2 -179.6(5) . . . . ?
Hg1 C1 C6 Hg2 -2.2(7) . . . . ?
C7 Hg2 C6 C5 133(3) . . . . ?
C7 Hg2 C6 C1 -47(3) . . . . ?
C6 Hg2 C7 C8 -127(3) . . . . ?
C6 Hg2 C7 C12 51(3) . . . . ?
C12 C7 C8 C9 -1.3(9) . . . . ?
Hg2 C7 C8 C9 176.4(5) . . . . ?
C12 C7 C8 F5 178.7(5) . . . . ?
Hg2 C7 C8 F5 -3.6(8) . . . . ?
C7 C8 C9 F6 -178.0(5) . . . . ?
F5 C8 C9 F6 1.9(9) . . . . ?
C7 C8 C9 C10 0.9(10) . . . . ?
F5 C8 C9 C10 -179.2(6) . . . . ?
C8 C9 C10 F7 178.3(5) . . . . ?
F6 C9 C10 F7 -2.8(9) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
F6 C9 C10 C11 179.1(6) . . . . ?
F7 C10 C11 F8 1.4(9) . . . . ?
C9 C10 C11 F8 179.5(6) . . . . ?
F7 C10 C11 C12 -178.8(6) . . . . ?
C9 C10 C11 C12 -0.7(10) . . . . ?
F8 C11 C12 C7 -180.0(5) . . . . ?
C10 C11 C12 C7 0.2(9) . . . . ?
F8 C11 C12 Hg3 2.2(8) . . . . ?
C10 C11 C12 Hg3 -177.6(5) . . . . ?
C8 C7 C12 C11 0.8(9) . . . . ?
Hg2 C7 C12 C11 -176.9(4) . . . . ?
C8 C7 C12 Hg3 178.5(4) . . . . ?
Hg2 C7 C12 Hg3 0.8(7) . . . . ?
C13 Hg3 C12 C11 151(3) . . . . ?
C13 Hg3 C12 C7 -27(3) . . . . ?
C12 Hg3 C13 C14 -160(3) . . . . ?
C12 Hg3 C13 C18 19(3) . . . . ?
C18 C13 C14 F9 -178.8(5) . . . . ?
Hg3 C13 C14 F9 0.0(8) . . . . ?
C18 C13 C14 C15 1.1(10) . . . . ?
Hg3 C13 C14 C15 179.9(5) . . . . ?
F9 C14 C15 F10 -0.6(9) . . . . ?
C13 C14 C15 F10 179.4(6) . . . . ?
F9 C14 C15 C16 179.9(5) . . . . ?
C13 C14 C15 C16 0.0(10) . . . . ?
F10 C15 C16 F11 -3.4(9) . . . . ?
C14 C15 C16 F11 176.1(6) . . . . ?
F10 C15 C16 C17 177.9(5) . . . . ?
C14 C15 C16 C17 -2.6(9) . . . . ?
F11 C16 C17 C18 -174.2(6) . . . . ?
C15 C16 C17 C18 4.5(9) . . . . ?
F11 C16 C17 F12 4.8(8) . . . . ?
C15 C16 C17 F12 -176.5(5) . . . . ?
F12 C17 C18 C13 177.5(5) . . . . ?
C16 C17 C18 C13 -3.5(9) . . . . ?
F12 C17 C18 Hg1 -5.1(8) . . . . ?
C16 C17 C18 Hg1 173.8(5) . . . . ?
C14 C13 C18 C17 0.7(9) . . . . ?
Hg3 C13 C18 C17 -178.2(5) . . . . ?
C14 C13 C18 Hg1 -176.7(5) . . . . ?
Hg3 C13 C18 Hg1 4.5(7) . . . . ?
C1 Hg1 C18 C17 -133(6) . . . . ?
C1 Hg1 C18 C13 44(6) . . . . ?
O1 C19 C20 C21 -177.5(6) . . . . ?
C24 C19 C20 C21 1.2(9) . . . . ?
C19 C20 C21 C22 -0.1(10) . . . . ?
C20 C21 C22 C23 -0.8(10) . . . . ?
C21 C22 C23 C24 0.5(10) . . . . ?
C22 C23 C24 C19 0.6(9) . . . . ?
C22 C23 C24 C25 -173.5(6) . . . . ?
O1 C19 C24 C23 177.2(6) . . . . ?
C20 C19 C24 C23 -1.4(9) . . . . ?
O1 C19 C24 C25 -8.7(9) . . . . ?
C20 C19 C24 C25 172.7(6) . . . . ?
C23 C24 C25 N1 177.3(6) . . . . ?
C19 C24 C25 N1 3.2(10) . . . . ?
N1 C26 C27 N2 -34.8(7) . . . . ?
N2 C28 C29 C30 -177.1(6) . . . . ?
N2 C28 C29 C34 4.0(10) . . . . ?
C34 C29 C30 C31 -2.2(9) . . . . ?
C28 C29 C30 C31 178.9(6) . . . . ?
C29 C30 C31 C32 0.5(10) . . . . ?
C30 C31 C32 C33 1.0(10) . . . . ?
C31 C32 C33 C34 -0.9(10) . . . . ?
C32 C33 C34 O2 179.8(6) . . . . ?
C32 C33 C34 C29 -0.8(9) . . . . ?
C30 C29 C34 O2 -178.4(6) . . . . ?
C28 C29 C34 O2 0.5(9) . . . . ?
C30 C29 C34 C33 2.3(8) . . . . ?
C28 C29 C34 C33 -178.8(6) . . . . ?
C24 C25 N1 C26 -171.6(6) . . . . ?
C24 C25 N1 Ni1 5.8(9) . . . . ?
C27 C26 N1 C25 -153.8(6) . . . . ?
C27 C26 N1 Ni1 28.5(6) . . . . ?
O1 Ni1 N1 C25 -7.6(6) . . . . ?
O2 Ni1 N1 C25 -61(6) . . . . ?
N2 Ni1 N1 C25 171.6(6) . . . . ?
O1 Ni1 N1 C26 169.9(4) . . . . ?
O2 Ni1 N1 C26 117(6) . . . . ?
N2 Ni1 N1 C26 -10.9(4) . . . . ?
C29 C28 N2 C27 -176.9(6) . . . . ?
C29 C28 N2 Ni1 0.7(9) . . . . ?
C26 C27 N2 C28 -153.6(6) . . . . ?
C26 C27 N2 Ni1 28.5(6) . . . . ?
O1 Ni1 N2 C28 -33(7) . . . . ?
N1 Ni1 N2 C28 171.6(6) . . . . ?
O2 Ni1 N2 C28 -6.7(6) . . . . ?
O1 Ni1 N2 C27 145(6) . . . . ?
N1 Ni1 N2 C27 -10.7(4) . . . . ?
O2 Ni1 N2 C27 171.0(4) . . . . ?
C20 C19 O1 Ni1 -176.5(4) . . . . ?
C24 C19 O1 Ni1 5.0(9) . . . . ?
N1 Ni1 O1 C19 2.3(5) . . . . ?
O2 Ni1 O1 C19 -179.4(5) . . . . ?
N2 Ni1 O1 C19 -153(6) . . . . ?
C33 C34 O2 Ni1 169.8(4) . . . . ?
C29 C34 O2 Ni1 -9.5(8) . . . . ?
O1 Ni1 O2 C34 -169.8(5) . . . . ?
N1 Ni1 O2 C34 -116(6) . . . . ?
N2 Ni1 O2 C34 11.1(5) . . . . ?
C54 O50 C51 C52 23.2(7) . . . . ?
O50 C51 C52 C53 -33.6(7) . . . . ?
C51 C52 C53 C54 31.3(7) . . . . ?
C51 O50 C54 C53 -3.3(8) . . . . ?
C52 C53 C54 O50 -18.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.221
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1401639'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 F12 Hg3, C16 H14 N2 Ni O2'
_chemical_formula_structural     ?
_chemical_formula_sum            'C34 H14 F12 Hg3 N2 Ni O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1370.93
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C c'
_symmetry_Int_Tables_number      9

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   13.6122(15)
_cell_length_b                   22.596(2)
_cell_length_c                   12.2925(13)
_cell_angle_alpha                90
_cell_angle_beta                 118.963(1)
_cell_angle_gamma                90
_cell_volume                     3308.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      29.40
_cell_special_details            
;
 
;

_exptl_crystal_description       rod
_exptl_crystal_colour            red

_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.058
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.753
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2496
_exptl_absorpt_coefficient_mu    14.545
_exptl_crystal_density_meas_temp ?


_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   'SADABS Bruker(2008)'
_exptl_absorpt_correction_T_min  0.3157
_exptl_absorpt_correction_T_max  0.7459

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 18.4

# number of measured reflections (redundant set)
_diffrn_reflns_number            20264
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8112
# number of observed reflections (> n sig(I))
_reflns_number_gt                7652
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-2011 (Burla, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGraph (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²]         where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom



_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.100(5)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ?

_refine_ls_number_reflns         8112
_refine_ls_number_parameters     497
_refine_ls_number_restraints     15
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0524
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.918
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.184
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.144

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

Hg1 Hg Uani 0.43943(2) 0.78168(1) 0.61328(2) 1.000 0.0222(1) d . . .
Hg2 Hg Uani 0.52562(2) 0.63061(1) 0.66748(2) 1.000 0.0237(1) d . . .
Hg3 Hg Uani 0.69717(2) 0.73576(1) 0.61887(2) 1.000 0.0252(1) d . . .
F1 F Uani 0.3487(4) 0.56302(18) 0.7218(4) 1.000 0.0418(16) d . . .
F2 F Uani 0.2014(4) 0.6025(2) 0.7908(4) 1.000 0.0471(17) d . . .
F3 F Uani 0.1681(4) 0.7209(2) 0.8009(4) 1.000 0.0467(17) d . . .
F4 F Uani 0.2785(3) 0.79905(17) 0.7330(4) 1.000 0.0320(12) d . . .
F5 F Uani 0.9162(4) 0.6659(2) 0.6549(5) 1.000 0.0555(19) d . . .
F6 F Uani 0.9790(4) 0.5513(2) 0.7074(5) 1.000 0.0607(18) d . . .
F7 F Uani 0.8445(4) 0.4732(2) 0.7399(5) 1.000 0.0511(16) d . . .
F8 F Uani 0.6478(4) 0.50841(18) 0.7201(4) 1.000 0.0402(14) d . . .
F9 F Uani 0.4046(3) 0.91676(19) 0.5353(4) 1.000 0.0433(14) d . . .
F10 F Uani 0.5326(4) 0.99565(18) 0.5021(5) 1.000 0.0497(16) d . . .
F11 F Uani 0.7290(4) 0.96246(19) 0.5121(4) 1.000 0.0432(14) d . . .
F12 F Uani 0.7939(3) 0.84833(19) 0.5544(4) 1.000 0.0365(12) d . . .
C17 C Uani 0.3658(5) 0.7212(3) 0.6799(5) 1.000 0.0214(17) d . . .
C18 C Uani 0.3885(5) 0.6607(3) 0.6817(5) 1.000 0.0252(19) d . . .
C19 C Uani 0.3314(5) 0.6221(3) 0.7194(6) 1.000 0.0272(19) d . . .
C20 C Uani 0.2562(6) 0.6415(3) 0.7578(6) 1.000 0.029(2) d . . .
C21 C Uani 0.2396(5) 0.7009(3) 0.7597(6) 1.000 0.0307(19) d . . .
C22 C Uani 0.2936(5) 0.7399(3) 0.7231(6) 1.000 0.0244(17) d . . .
C23 C Uani 0.6762(5) 0.6070(3) 0.6746(6) 1.000 0.0246(17) d . . .
C24 C Uani 0.7463(5) 0.6479(3) 0.6595(6) 1.000 0.0278(17) d . . .
C25 C Uani 0.8453(6) 0.6282(3) 0.6705(7) 1.000 0.035(2) d . . .
C26 C Uani 0.8803(6) 0.5692(4) 0.6978(7) 1.000 0.041(3) d . . .
C27 C Uani 0.8126(6) 0.5298(3) 0.7133(7) 1.000 0.033(2) d . . .
C28 C Uani 0.7124(6) 0.5496(3) 0.7020(6) 1.000 0.033(2) d . . .
C29 C Uani 0.6321(5) 0.8209(3) 0.5695(6) 1.000 0.0233(17) d . . .
C30 C Uani 0.5319(5) 0.8389(3) 0.5647(6) 1.000 0.0248(17) d . . .
C31 C Uani 0.5009(5) 0.8970(3) 0.5399(6) 1.000 0.0281(19) d . . .
C32 C Uani 0.5664(6) 0.9384(3) 0.5229(7) 1.000 0.033(2) d . . .
C33 C Uani 0.6638(5) 0.9221(3) 0.5273(6) 1.000 0.0295(19) d . . .
C34 C Uani 0.6950(5) 0.8638(3) 0.5510(6) 1.000 0.0238(17) d . . .
Ni1 Ni Uani 0.69485(7) 0.80040(4) 0.89256(7) 1.000 0.0241(2) d . A .
O1 O Uani 0.6922(4) 0.71886(19) 0.9042(4) 1.000 0.0277(12) d . . .
O2 O Uani 0.8178(4) 0.78726(18) 0.8692(4) 1.000 0.0254(14) d . . .
N1 N Uani 0.6947(5) 0.8817(2) 0.8727(5) 1.000 0.0347(19) d . . .
N2 N Uani 0.5787(5) 0.8132(3) 0.9281(5) 1.000 0.0328(19) d . . .
C1 C Uani 0.8839(6) 0.8275(3) 0.8601(5) 1.000 0.026(2) d . A .
C2 C Uani 0.9748(6) 0.8084(3) 0.8458(6) 1.000 0.033(2) d . . .
C3 C Uani 1.0468(7) 0.8480(4) 0.8378(7) 1.000 0.042(3) d . . .
C4 C Uani 1.0306(7) 0.9092(4) 0.8411(7) 1.000 0.048(3) d . . .
C5 C Uani 0.9399(7) 0.9289(4) 0.8501(7) 1.000 0.044(3) d . . .
C6 C Uani 0.8650(6) 0.8891(3) 0.8581(6) 1.000 0.033(2) d . . .
C7 C Uani 0.7690(7) 0.9124(3) 0.8627(7) 1.000 0.039(3) d . A .
C8 C Uani 0.5822(13) 0.9071(6) 0.8529(13) 0.600 0.045(4) d DUP A 1
C9 C Uani 0.5521(11) 0.8753(5) 0.9387(13) 0.600 0.034(4) d DUP A 1
C10 C Uani 0.5347(5) 0.7749(3) 0.9675(6) 1.000 0.032(2) d . A .
C11 C Uani 0.5602(5) 0.7132(3) 0.9829(6) 1.000 0.0259(19) d . . .
C12 C Uani 0.5052(6) 0.6762(4) 1.0265(7) 1.000 0.039(3) d . . .
C13 C Uani 0.5228(6) 0.6166(4) 1.0366(7) 1.000 0.041(3) d . . .
C14 C Uani 0.5966(6) 0.5916(4) 1.0034(6) 1.000 0.035(2) d . . .
C15 C Uani 0.6548(5) 0.6267(3) 0.9608(6) 1.000 0.0280(19) d . . .
C16 C Uani 0.6371(5) 0.6884(3) 0.9467(6) 1.000 0.0266(19) d . A .
C36 C Uiso 0.5268(15) 0.8749(9) 0.884(2) 0.400 0.030(5) d DP A 2
C35 C Uiso 0.6225(16) 0.9134(9) 0.907(2) 0.400 0.034(5) d DP A 2
H4 H Uiso 1.08090 0.93590 0.83730 1.000 0.0580 c R . .
H5 H Uiso 0.92780 0.96930 0.85090 1.000 0.0530 c R . .
H3 H Uiso 1.10750 0.83420 0.83000 1.000 0.0500 c R . .
H8A H Uiso 0.58940 0.94920 0.87080 0.600 0.0530 c RP A 1
H8B H Uiso 0.52430 0.90130 0.76740 0.600 0.0530 c RP A 1
H7 H Uiso 0.76000 0.95330 0.85810 1.000 0.0470 c R . .
H9B H Uiso 0.47300 0.88000 0.91310 0.600 0.0420 c RP A 1
H10 H Uiso 0.48120 0.78830 0.98810 1.000 0.0380 c R . .
H12 H Uiso 0.45510 0.69260 1.04940 1.000 0.0480 c R . .
H13 H Uiso 0.48490 0.59280 1.06600 1.000 0.0480 c R . .
H14 H Uiso 0.60760 0.55080 1.00950 1.000 0.0420 c R . .
H15 H Uiso 0.70620 0.60920 0.94140 1.000 0.0340 c R . .
H9A H Uiso 0.59630 0.88950 1.02340 0.600 0.0420 c RP A 1
H2 H Uiso 0.98640 0.76800 0.84170 1.000 0.0390 c R . .
H35A H Uiso 0.59540 0.94920 0.85750 0.400 0.0410 c RP A 2
H35B H Uiso 0.66340 0.92450 0.99380 0.400 0.0410 c RP A 2
H36A H Uiso 0.47150 0.87430 0.79680 0.400 0.0360 c RP A 2
H36B H Uiso 0.49110 0.88840 0.93150 0.400 0.0360 c RP A 2


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C17 2.083(7) . . yes
Hg1 C30 2.084(7) . . yes
Hg2 C18 2.072(7) . . yes
Hg2 C23 2.079(8) . . yes
Hg3 C24 2.077(7) . . yes
Hg3 C29 2.082(7) . . yes
Ni1 O2 1.854(6) . . yes
Ni1 N1 1.853(5) . . yes
Ni1 N2 1.856(7) . . yes
Ni1 O1 1.850(4) . . yes
F1 C19 1.353(8) . . yes
F2 C20 1.338(9) . . yes
F3 C21 1.373(9) . . yes
F4 C22 1.367(8) . . yes
F5 C25 1.369(10) . . yes
F6 C26 1.352(11) . . yes
F7 C27 1.339(8) . . yes
F8 C28 1.371(9) . . yes
F9 C31 1.360(9) . . yes
F10 C32 1.355(8) . . yes
F11 C33 1.347(9) . . yes
F12 C34 1.372(9) . . yes
O1 C16 1.300(9) . . yes
O2 C1 1.322(9) . . yes
N1 C7 1.281(12) . . yes
N1 C8 1.54(2) . . yes
N1 C35 1.44(2) . . yes
N2 C9 1.471(14) . . yes
N2 C36 1.54(2) . . yes
N2 C10 1.274(10) . . yes
C17 C22 1.390(10) . . no
C17 C18 1.399(10) . . no
C18 C19 1.389(10) . . no
C19 C20 1.390(11) . . no
C20 C21 1.363(10) . . no
C21 C22 1.356(10) . . no
C23 C28 1.370(10) . . no
C23 C24 1.404(10) . . no
C24 C25 1.362(12) . . no
C25 C26 1.401(11) . . no
C26 C27 1.360(12) . . no
C27 C28 1.377(12) . . no
C29 C30 1.397(11) . . no
C29 C34 1.383(10) . . no
C30 C31 1.368(10) . . no
C31 C32 1.376(11) . . no
C32 C33 1.352(12) . . no
C33 C34 1.371(10) . . no
C1 C2 1.400(12) . . no
C1 C6 1.414(10) . . no
C2 C3 1.365(13) . . no
C3 C4 1.404(13) . . no
C4 C5 1.366(14) . . no
C5 C6 1.398(13) . . no
C6 C7 1.435(13) . . no
C8 C9 1.49(2) . . no
C10 C11 1.427(10) . . no
C11 C12 1.391(12) . . no
C11 C16 1.435(11) . . no
C12 C13 1.363(13) . . no
C13 C14 1.376(13) . . no
C14 C15 1.390(11) . . no
C15 C16 1.411(10) . . no
C35 C36 1.48(3) . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C7 H7 0.9300 . . no
C8 H8A 0.9700 . . no
C8 H8B 0.9700 . . no
C9 H9A 0.9700 . . no
C9 H9B 0.9700 . . no
C10 H10 0.9300 . . no
C12 H12 0.9300 . . no
C13 H13 0.9300 . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C35 H35A 0.9700 . . no
C35 H35B 0.9700 . . no
C36 H36A 0.9700 . . no
C36 H36B 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 Hg1 C30 173.0(3) . . . yes
C18 Hg2 C23 172.3(2) . . . yes
C24 Hg3 C29 174.5(3) . . . yes
O1 Ni1 N2 95.0(3) . . . yes
O1 Ni1 O2 84.6(2) . . . yes
O1 Ni1 N1 177.2(2) . . . yes
N1 Ni1 N2 86.0(3) . . . yes
O2 Ni1 N1 94.7(3) . . . yes
O2 Ni1 N2 175.9(2) . . . yes
Ni1 O1 C16 126.5(5) . . . yes
Ni1 O2 C1 127.3(4) . . . yes
Ni1 N1 C35 114.4(9) . . . yes
C7 N1 C8 123.6(7) . . . yes
C7 N1 C35 116.3(10) . . . yes
Ni1 N1 C8 109.1(7) . . . yes
Ni1 N1 C7 126.8(6) . . . yes
Ni1 N2 C9 116.4(8) . . . yes
C9 N2 C10 115.7(9) . . . yes
Ni1 N2 C10 126.5(6) . . . yes
Ni1 N2 C36 110.9(10) . . . yes
C10 N2 C36 122.0(11) . . . yes
Hg1 C17 C22 121.0(5) . . . yes
C18 C17 C22 118.9(6) . . . no
Hg1 C17 C18 120.2(5) . . . yes
Hg2 C18 C19 119.7(5) . . . yes
C17 C18 C19 117.6(7) . . . no
Hg2 C18 C17 121.4(5) . . . yes
C18 C19 C20 122.6(6) . . . no
F1 C19 C20 116.9(6) . . . yes
F1 C19 C18 120.5(7) . . . yes
C19 C20 C21 118.2(7) . . . no
F2 C20 C19 120.4(6) . . . yes
F2 C20 C21 121.5(7) . . . yes
F3 C21 C20 118.9(7) . . . yes
F3 C21 C22 120.2(6) . . . yes
C20 C21 C22 120.9(7) . . . no
F4 C22 C17 119.7(6) . . . yes
F4 C22 C21 118.5(6) . . . yes
C17 C22 C21 121.8(6) . . . no
Hg2 C23 C28 118.9(6) . . . yes
Hg2 C23 C24 123.0(5) . . . yes
C24 C23 C28 118.0(7) . . . no
Hg3 C24 C23 120.1(5) . . . yes
Hg3 C24 C25 121.6(5) . . . yes
C23 C24 C25 118.4(6) . . . no
C24 C25 C26 122.7(8) . . . no
F5 C25 C26 116.4(8) . . . yes
F5 C25 C24 120.9(6) . . . yes
F6 C26 C25 120.9(8) . . . yes
F6 C26 C27 120.3(8) . . . yes
C25 C26 C27 118.8(8) . . . no
F7 C27 C26 119.9(8) . . . yes
C26 C27 C28 118.6(7) . . . no
F7 C27 C28 121.5(7) . . . yes
F8 C28 C27 116.4(6) . . . yes
F8 C28 C23 120.0(7) . . . yes
C23 C28 C27 123.6(7) . . . no
Hg3 C29 C34 119.1(5) . . . yes
Hg3 C29 C30 123.4(5) . . . yes
C30 C29 C34 117.3(6) . . . no
Hg1 C30 C31 119.7(6) . . . yes
C29 C30 C31 118.6(7) . . . no
Hg1 C30 C29 121.4(5) . . . yes
F9 C31 C32 116.9(6) . . . yes
F9 C31 C30 120.8(6) . . . yes
C30 C31 C32 122.3(7) . . . no
F10 C32 C31 119.5(8) . . . yes
F10 C32 C33 120.3(7) . . . yes
C31 C32 C33 120.3(7) . . . no
C32 C33 C34 117.9(7) . . . no
F11 C33 C32 120.6(6) . . . yes
F11 C33 C34 121.5(7) . . . yes
F12 C34 C29 119.5(6) . . . yes
F12 C34 C33 116.7(6) . . . yes
C29 C34 C33 123.7(7) . . . no
O2 C1 C2 118.6(6) . . . yes
O2 C1 C6 123.6(8) . . . yes
C2 C1 C6 117.8(7) . . . no
C1 C2 C3 121.1(7) . . . no
C2 C3 C4 121.0(9) . . . no
C3 C4 C5 118.9(9) . . . no
C4 C5 C6 121.0(8) . . . no
C1 C6 C5 120.1(8) . . . no
C1 C6 C7 121.5(7) . . . no
C5 C6 C7 118.4(7) . . . no
N1 C7 C6 125.6(6) . . . yes
N1 C8 C9 107.6(11) . . . yes
N2 C9 C8 103.5(11) . . . yes
N2 C10 C11 125.8(7) . . . yes
C10 C11 C12 119.8(7) . . . no
C10 C11 C16 120.5(6) . . . no
C12 C11 C16 119.6(7) . . . no
C11 C12 C13 121.7(8) . . . no
C12 C13 C14 120.0(8) . . . no
C13 C14 C15 120.6(8) . . . no
C14 C15 C16 121.0(7) . . . no
O1 C16 C11 124.6(6) . . . yes
O1 C16 C15 118.4(7) . . . yes
C11 C16 C15 117.0(6) . . . no
N1 C35 C36 108.4(16) . . . yes
N2 C36 C35 104.8(16) . . . yes
C1 C2 H2 119.00 . . . no
C3 C2 H2 119.00 . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 121.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
N1 C7 H7 117.00 . . . no
C6 C7 H7 117.00 . . . no
N1 C8 H8A 110.00 . . . no
N1 C8 H8B 110.00 . . . no
C9 C8 H8A 110.00 . . . no
C9 C8 H8B 110.00 . . . no
H8A C8 H8B 109.00 . . . no
N2 C9 H9A 111.00 . . . no
N2 C9 H9B 111.00 . . . no
C8 C9 H9A 111.00 . . . no
C8 C9 H9B 111.00 . . . no
H9A C9 H9B 109.00 . . . no
N2 C10 H10 117.00 . . . no
C11 C10 H10 117.00 . . . no
C11 C12 H12 119.00 . . . no
C13 C12 H12 119.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 119.00 . . . no
C16 C15 H15 120.00 . . . no
N1 C35 H35A 110.00 . . . no
N1 C35 H35B 110.00 . . . no
C36 C35 H35A 110.00 . . . no
C36 C35 H35B 110.00 . . . no
H35A C35 H35B 108.00 . . . no
N2 C36 H36A 111.00 . . . no
N2 C36 H36B 111.00 . . . no
C35 C36 H36A 111.00 . . . no
C35 C36 H36B 111.00 . . . no
H36A C36 H36B 109.00 . . . no

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
O2 Ni1 N1 C8 165.4(6) . . . . no
N2 Ni1 N1 C8 -18.6(6) . . . . no
O1 Ni1 N2 C9 175.9(7) . . . . no
N1 Ni1 N2 C9 -6.7(7) . . . . no
O1 Ni1 N2 C10 10.5(6) . . . . no
N1 Ni1 N2 C10 -172.2(6) . . . . no
O2 Ni1 N1 C7 -7.3(6) . . . . no
N2 Ni1 N1 C7 168.6(6) . . . . no
O1 Ni1 O2 C1 -174.7(5) . . . . no
O2 Ni1 O1 C16 165.4(5) . . . . no
N2 Ni1 O1 C16 -10.6(5) . . . . no
N1 Ni1 O2 C1 7.9(5) . . . . no
Ni1 O1 C16 C15 -173.3(5) . . . . no
Ni1 O1 C16 C11 5.5(9) . . . . no
Ni1 O2 C1 C2 178.3(4) . . . . no
Ni1 O2 C1 C6 -4.8(8) . . . . no
C8 N1 C7 C6 -168.2(8) . . . . no
C7 N1 C8 C9 -146.7(9) . . . . no
Ni1 N1 C8 C9 40.2(11) . . . . no
Ni1 N1 C7 C6 3.7(11) . . . . no
Ni1 N2 C9 C8 30.1(12) . . . . no
Ni1 N2 C10 C11 -5.3(10) . . . . no
C9 N2 C10 C11 -170.8(8) . . . . no
C10 N2 C9 C8 -162.9(9) . . . . no
C22 C17 C18 C19 4.1(8) . . . . no
Hg1 C17 C18 C19 -175.9(4) . . . . no
C22 C17 C18 Hg2 -162.5(5) . . . . no
C18 C17 C22 F4 173.9(5) . . . . no
Hg1 C17 C22 C21 175.9(5) . . . . no
C18 C17 C22 C21 -4.1(9) . . . . no
Hg1 C17 C18 Hg2 17.5(6) . . . . no
Hg1 C17 C22 F4 -6.1(8) . . . . no
C17 C18 C19 C20 -1.8(9) . . . . no
Hg2 C18 C19 F1 -13.9(8) . . . . no
C17 C18 C19 F1 179.3(5) . . . . no
Hg2 C18 C19 C20 165.1(5) . . . . no
C18 C19 C20 C21 -0.9(10) . . . . no
F1 C19 C20 C21 178.2(6) . . . . no
C18 C19 C20 F2 178.6(6) . . . . no
F1 C19 C20 F2 -2.4(9) . . . . no
F2 C20 C21 F3 2.5(10) . . . . no
F2 C20 C21 C22 -178.4(6) . . . . no
C19 C20 C21 F3 -178.1(6) . . . . no
C19 C20 C21 C22 1.1(10) . . . . no
C20 C21 C22 F4 -176.6(6) . . . . no
F3 C21 C22 C17 -179.4(6) . . . . no
F3 C21 C22 F4 2.6(9) . . . . no
C20 C21 C22 C17 1.4(10) . . . . no
C28 C23 C24 Hg3 -179.7(5) . . . . no
Hg2 C23 C24 Hg3 -3.3(8) . . . . no
C24 C23 C28 C27 -1.2(10) . . . . no
C24 C23 C28 F8 178.7(6) . . . . no
Hg2 C23 C24 C25 177.6(5) . . . . no
Hg2 C23 C28 C27 -177.7(5) . . . . no
C28 C23 C24 C25 1.2(10) . . . . no
Hg2 C23 C28 F8 2.2(8) . . . . no
Hg3 C24 C25 F5 -0.1(10) . . . . no
Hg3 C24 C25 C26 -180.0(6) . . . . no
C23 C24 C25 F5 179.0(6) . . . . no
C23 C24 C25 C26 -0.9(11) . . . . no
F5 C25 C26 C27 -179.5(7) . . . . no
C24 C25 C26 F6 179.7(7) . . . . no
C24 C25 C26 C27 0.4(12) . . . . no
F5 C25 C26 F6 -0.2(11) . . . . no
F6 C26 C27 F7 0.9(11) . . . . no
C25 C26 C27 C28 -0.3(11) . . . . no
C25 C26 C27 F7 -179.8(7) . . . . no
F6 C26 C27 C28 -179.6(7) . . . . no
C26 C27 C28 C23 0.7(11) . . . . no
F7 C27 C28 F8 0.4(10) . . . . no
C26 C27 C28 F8 -179.1(6) . . . . no
F7 C27 C28 C23 -179.8(7) . . . . no
Hg3 C29 C30 C31 175.3(5) . . . . no
C30 C29 C34 F12 -179.8(6) . . . . no
C34 C29 C30 C31 1.2(9) . . . . no
Hg3 C29 C34 C33 -175.0(5) . . . . no
Hg3 C29 C30 Hg1 2.1(8) . . . . no
C30 C29 C34 C33 -0.7(10) . . . . no
C34 C29 C30 Hg1 -172.0(5) . . . . no
Hg3 C29 C34 F12 5.9(8) . . . . no
Hg1 C30 C31 C32 171.6(5) . . . . no
Hg1 C30 C31 F9 -6.1(8) . . . . no
C29 C30 C31 F9 -179.4(6) . . . . no
C29 C30 C31 C32 -1.8(10) . . . . no
C30 C31 C32 F10 -178.1(6) . . . . no
C30 C31 C32 C33 1.7(11) . . . . no
F9 C31 C32 C33 179.4(6) . . . . no
F9 C31 C32 F10 -0.4(10) . . . . no
F10 C32 C33 F11 0.5(10) . . . . no
F10 C32 C33 C34 178.8(6) . . . . no
C31 C32 C33 F11 -179.3(6) . . . . no
C31 C32 C33 C34 -1.0(10) . . . . no
F11 C33 C34 F12 -2.1(9) . . . . no
C32 C33 C34 C29 0.6(10) . . . . no
C32 C33 C34 F12 179.7(6) . . . . no
F11 C33 C34 C29 178.8(6) . . . . no
O2 C1 C6 C5 179.1(6) . . . . no
O2 C1 C2 C3 -179.0(6) . . . . no
C6 C1 C2 C3 3.9(9) . . . . no
O2 C1 C6 C7 -1.7(9) . . . . no
C2 C1 C6 C5 -4.0(9) . . . . no
C2 C1 C6 C7 175.3(6) . . . . no
C1 C2 C3 C4 -1.3(11) . . . . no
C2 C3 C4 C5 -1.3(11) . . . . no
C3 C4 C5 C6 1.1(11) . . . . no
C4 C5 C6 C7 -177.7(7) . . . . no
C4 C5 C6 C1 1.6(11) . . . . no
C1 C6 C7 N1 2.3(11) . . . . no
C5 C6 C7 N1 -178.4(7) . . . . no
N1 C8 C9 N2 -42.8(12) . . . . no
N2 C10 C11 C16 -3.5(11) . . . . no
N2 C10 C11 C12 -179.7(7) . . . . no
C10 C11 C12 C13 176.6(7) . . . . no
C10 C11 C16 C15 -177.8(6) . . . . no
C16 C11 C12 C13 0.4(11) . . . . no
C10 C11 C16 O1 3.4(10) . . . . no
C12 C11 C16 C15 -1.6(10) . . . . no
C12 C11 C16 O1 179.6(6) . . . . no
C11 C12 C13 C14 0.1(12) . . . . no
C12 C13 C14 C15 0.8(11) . . . . no
C13 C14 C15 C16 -2.1(10) . . . . no
C14 C15 C16 C11 2.4(10) . . . . no
C14 C15 C16 O1 -178.7(6) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C8 H8A F10 0.9700 2.4400 3.138(16) 128.00 2_575 yes
C8 H8B F9 0.9700 2.5300 3.463(15) 161.00 . yes
C12 H12 F12 0.9300 2.4100 3.107(10) 132.00 4_465 yes
C15 H15 F9 0.9300 2.4400 3.217(9) 141.00 4_565 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
####################################################################### 
# 
# 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_hgni
_database_code_depnum_ccdc_archive 'CCDC 1447818'
_audit_update_record             
;
2016-01-17 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT971_hgni                
;
PROBLEM: Check Calcd Residual Density  1.06A From     Hg1       3.53 eA-3  
RESPONSE: The data obtained from the crystal used was weak and
resulted in poor absorption correction; probably leading to 
higher residual densities.
;
_vrf_PLAT342_hgni                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0217 Ang.  
RESPONSE: The data obtained from the crystal used was weak 
resulting in low bond precisions.
;
_vrf_PLAT919_hgni                
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: No efforts were made to remount the crystal to avoid
the reflection being affected by the beamstop.
;
_vrf_PLAT972_hgni                
;
PROBLEM: Check Calcd Residual Density  0.82A From    Ni1T      -3.40 eA-3  
RESPONSE: The data obtained from the crystal used was weak and
resulted in poor absorption correction; probably leading to 
higher residual densities.
;
# end Validation Reply Form






_audit_creation_date             2015-08-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 F10 Hg, 1(C16 H14 N2 Ni O2)'
_chemical_formula_sum            'C28 H14 F10 Hg N2 Ni O2'
_chemical_formula_weight         859.71
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.1203(7)
_cell_length_b                   24.870(2)
_cell_length_c                   14.1415(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.806(7)
_cell_angle_gamma                90
_cell_volume                     2501.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6688
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      26.712
_cell_measurement_theta_min      2.885
_shelx_estimated_absorpt_T_max   0.640
_shelx_estimated_absorpt_T_min   0.488
_exptl_absorpt_coefficient_mu    6.992
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1157 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.6788.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21406
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_min         1.638
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3811
_reflns_number_total             5756
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.147
_refine_diff_density_min         -3.094
_refine_diff_density_rms         0.329
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         5756
_refine_ls_number_restraints     969
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+40.0929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1936
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Ni1S \\sim O1S \\sim O2S \\sim N1S \\sim N2S \\sim C1S \\sim C2S \\sim C3S
\\sim C4S \\sim C5S \\sim C6S \\sim C7S \\sim C8S \\sim C9S \\sim C10S \\sim
C11S \\sim C12S \\sim C13S \\sim C14S \\sim C15S \\sim C16S \\sim Ni1T \\sim
O1T \\sim O2T \\sim N1T \\sim N2T \\sim C1T \\sim C2T \\sim C3T \\sim C4T \\sim
C5T \\sim C6T \\sim C7T \\sim C8T \\sim C9T \\sim C10T \\sim C11T \\sim C12T
\\sim C13T \\sim C14T \\sim C15T \\sim C16T: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C16S) = Uanis(C1T)
Uanis(C7T) = Uanis(C10S)
Uanis(Ni1S) = Uanis(Ni1T)
Uanis(O2S) = Uanis(O2T)
Uanis(O1S) = Uanis(O1T)
Uanis(N1T) = Uanis(N1S)
Uanis(N2T) = Uanis(N2S)
3. Rigid body (RIGU) restrains
 Ni1S, O1S, O2S, N1S, N2S, C1S, C2S, C3S, C4S, C5S, C6S, C7S, C8S, C9S, C10S,
 C11S, C12S, C13S, C14S, C15S, C16S, Ni1T, O1T, O2T, N1T, N2T, C1T, C2T, C3T,
 C4T, C5T, C6T, C7T, C8T, C9T, C10T, C11T, C12T, C13T, C14T, C15T, C16T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{Ni1S, O1S, O2S, N1S, N2S, C1S, C2S, C3S, C4S, C5S, C6S, C7S, C8S, C9S, C10S,
C11S, C12S, C13S, C14S, C15S, C16S} sigma for 1-2: 0.02, 1-3: 0.04
as
{Ni1T, O1T, O2T, N1T, N2T, C1T, C2T, C3T, C4T, C5T, C6T, C7T, C8T, C9T, C10T,
C11T, C12T, C13T, C14T, C15T, C16T}
5. Others
 Sof(Ni1T)=Sof(O1T)=Sof(O2T)=Sof(N1T)=Sof(N2T)=Sof(C1T)=Sof(C2T)=Sof(H2T)=
 Sof(C3T)=Sof(H3T)=Sof(C4T)=Sof(H4T)=Sof(C5T)=Sof(H5T)=Sof(C6T)=Sof(C7T)=
 Sof(H7T)=Sof(C8T)=Sof(H8TA)=Sof(H8TB)=Sof(C9T)=Sof(H9TA)=Sof(H9TB)=Sof(C10T)=
 Sof(H10T)=Sof(C11T)=Sof(C12T)=Sof(H12T)=Sof(C13T)=Sof(H13T)=Sof(C14T)=
 Sof(H14T)=Sof(C15T)=Sof(H15T)=Sof(C16T)=1-FVAR(1)
 Sof(Ni1S)=Sof(O1S)=Sof(O2S)=Sof(N1S)=Sof(N2S)=Sof(C1S)=Sof(C2S)=Sof(H2S)=
 Sof(C3S)=Sof(H3S)=Sof(C4S)=Sof(H4S)=Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(C7S)=
 Sof(H7S)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(C10S)=
 Sof(H10S)=Sof(C11S)=Sof(C12S)=Sof(H12S)=Sof(C13S)=Sof(H13S)=Sof(C14S)=
 Sof(H14S)=Sof(C15S)=Sof(H15S)=Sof(C16S)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C8S(H8SA,H8SB), C9S(H9SA,H9SB), C8T(H8TA,H8TB), C9T(H9TA,H9TB)
6.b Aromatic/amide H refined with riding coordinates:
 C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C7S(H7S), C10S(H10S), C12S(H12S),
 C13S(H13S), C14S(H14S), C15S(H15S), C2T(H2T), C3T(H3T), C4T(H4T), C5T(H5T),
 C7T(H7T), C10T(H10T), C12T(H12T), C13T(H13T), C14T(H14T), C15T(H15T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Hg1 Hg 0.87633(7) 0.25652(2) 0.12091(4) 0.0302(2) Uani 1 1 d . . . . .
F1 F 0.9626(15) 0.3434(4) 0.2835(7) 0.066(3) Uani 1 1 d . . . . .
F2 F 1.0902(16) 0.4450(4) 0.2786(9) 0.077(4) Uani 1 1 d . . . . .
F3 F 1.1611(13) 0.4908(3) 0.1109(9) 0.072(4) Uani 1 1 d . . . . .
F4 F 1.1219(14) 0.4343(4) -0.0505(8) 0.072(3) Uani 1 1 d . . . . .
F5 F 0.9918(15) 0.3328(4) -0.0475(7) 0.066(3) Uani 1 1 d . . . . .
F6 F 0.7747(15) 0.1725(4) -0.0441(7) 0.063(3) Uani 1 1 d . . . . .
F7 F 0.6617(17) 0.0694(4) -0.0410(8) 0.079(4) Uani 1 1 d . . . . .
F8 F 0.6053(12) 0.0194(3) 0.1253(8) 0.061(3) Uani 1 1 d . . . . .
F9 F 0.6486(17) 0.0751(4) 0.2897(8) 0.079(4) Uani 1 1 d . . . . .
F10 F 0.7719(16) 0.1783(4) 0.2880(7) 0.068(3) Uani 1 1 d . . . . .
C1 C 0.9739(18) 0.3343(5) 0.1181(11) 0.033(3) Uani 1 1 d . . . . .
C2 C 1.004(2) 0.3636(6) 0.1994(12) 0.040(4) Uani 1 1 d . . . . .
C3 C 1.064(2) 0.4171(6) 0.1981(14) 0.048(5) Uani 1 1 d . . . . .
C4 C 1.105(2) 0.4383(6) 0.1154(16) 0.049(5) Uani 1 1 d . . . . .
C5 C 1.079(2) 0.4109(7) 0.0334(13) 0.048(5) Uani 1 1 d . . . . .
C6 C 1.015(2) 0.3594(6) 0.0358(12) 0.038(4) Uani 1 1 d . . . . .
C7 C 0.7744(18) 0.1783(5) 0.1221(10) 0.026(3) Uani 1 1 d . . . . .
C8 C 0.745(2) 0.1494(6) 0.0407(11) 0.037(4) Uani 1 1 d . . . . .
C9 C 0.685(2) 0.0968(6) 0.0387(13) 0.044(4) Uani 1 1 d . . . . .
C10 C 0.655(2) 0.0719(5) 0.1224(12) 0.036(4) Uani 1 1 d . . . . .
C11 C 0.684(2) 0.0997(6) 0.2056(13) 0.044(4) Uani 1 1 d . . . . .
C12 C 0.739(2) 0.1527(6) 0.2068(11) 0.037(4) Uani 1 1 d . . . . .
Ni1S Ni 0.3653(4) 0.25023(10) 0.5492(2) 0.0226(5) Uani 0.590(3) 1 d D U P A 1
O1S O 0.270(2) 0.2943(6) 0.6401(10) 0.024(3) Uani 0.590(3) 1 d D U P A 1
O2S O 0.454(2) 0.2059(6) 0.6434(11) 0.024(2) Uani 0.590(3) 1 d D U P A 1
N1S N 0.280(2) 0.2939(6) 0.4502(11) 0.023(2) Uani 0.590(3) 1 d D U P A 1
N2S N 0.457(2) 0.2064(6) 0.4534(12) 0.025(3) Uani 0.590(3) 1 d D U P A 1
C1S C 0.230(5) 0.3448(10) 0.6304(16) 0.022(4) Uani 0.590(3) 1 d D U P A 1
C2S C 0.205(6) 0.3775(11) 0.7122(18) 0.026(5) Uani 0.590(3) 1 d D U P A 1
H2S H 0.2166 0.3604 0.7723 0.031 Uiso 0.590(3) 1 calc R . P A 1
C3S C 0.167(8) 0.4283(13) 0.711(2) 0.026(5) Uani 0.590(3) 1 d D U P A 1
H3S H 0.1521 0.4464 0.7691 0.031 Uiso 0.590(3) 1 calc R . P A 1
C4S C 0.148(9) 0.4582(13) 0.624(2) 0.024(5) Uani 0.590(3) 1 d D U P A 1
H4S H 0.1106 0.4948 0.6233 0.029 Uiso 0.590(3) 1 calc R . P A 1
C5S C 0.186(5) 0.4315(11) 0.545(2) 0.027(5) Uani 0.590(3) 1 d D U P A 1
H5S H 0.1912 0.4513 0.4873 0.033 Uiso 0.590(3) 1 calc R . P A 1
C6S C 0.217(7) 0.3754(13) 0.5423(19) 0.027(4) Uani 0.590(3) 1 d D U P A 1
C7S C 0.230(3) 0.3446(7) 0.4560(15) 0.025(4) Uani 0.590(3) 1 d D U P A 1
H7S H 0.2000 0.3628 0.3981 0.030 Uiso 0.590(3) 1 calc R . P A 1
C8S C 0.280(3) 0.2672(8) 0.3573(15) 0.031(4) Uani 0.590(3) 1 d D U P A 1
H8SA H 0.2862 0.2942 0.3061 0.038 Uiso 0.590(3) 1 calc R . P A 1
H8SB H 0.1642 0.2456 0.3463 0.038 Uiso 0.590(3) 1 calc R . P A 1
C9S C 0.450(3) 0.2316(9) 0.3591(16) 0.037(4) Uani 0.590(3) 1 d D U P A 1
H9SA H 0.4380 0.2040 0.3087 0.044 Uiso 0.590(3) 1 calc R . P A 1
H9SB H 0.5653 0.2530 0.3501 0.044 Uiso 0.590(3) 1 calc R . P A 1
C10S C 0.508(3) 0.1558(7) 0.4643(15) 0.023(3) Uani 0.590(3) 1 d D U P A 1
H10S H 0.5356 0.1362 0.4090 0.028 Uiso 0.590(3) 1 calc R . P A 1
C11S C 0.524(5) 0.1283(11) 0.5522(17) 0.022(4) Uani 0.590(3) 1 d D U P A 1
C12S C 0.575(6) 0.0705(12) 0.549(2) 0.022(5) Uani 0.590(3) 1 d D U P A 1
H12S H 0.5960 0.0529 0.4914 0.026 Uiso 0.590(3) 1 calc R . P A 1
C13S C 0.589(5) 0.0440(12) 0.633(2) 0.020(5) Uani 0.590(3) 1 d D U P A 1
H13S H 0.6115 0.0064 0.6329 0.024 Uiso 0.590(3) 1 calc R . P A 1
C14S C 0.571(5) 0.0711(11) 0.7215(18) 0.026(5) Uani 0.590(3) 1 d D U P A 1
H14S H 0.5912 0.0526 0.7799 0.031 Uiso 0.590(3) 1 calc R . P A 1
C15S C 0.524(6) 0.1230(12) 0.7195(18) 0.025(4) Uani 0.590(3) 1 d D U P A 1
H15S H 0.5075 0.1404 0.7783 0.030 Uiso 0.590(3) 1 calc R . P A 1
C16S C 0.498(4) 0.1528(9) 0.6389(15) 0.020(3) Uani 0.590(3) 1 d D U P A 1
Ni1T Ni 0.3590(5) 0.24903(14) 0.6944(3) 0.0226(5) Uani 0.410(3) 1 d D U P A 2
O1T O 0.448(3) 0.2061(8) 0.5995(13) 0.024(3) Uani 0.410(3) 1 d D U P A 2
O2T O 0.273(3) 0.2936(8) 0.5993(13) 0.024(2) Uani 0.410(3) 1 d D U P A 2
N1T N 0.445(3) 0.2045(7) 0.7918(14) 0.023(2) Uani 0.410(3) 1 d D U P A 2
N2T N 0.273(3) 0.2933(7) 0.7907(14) 0.025(3) Uani 0.410(3) 1 d D U P A 2
C1T C 0.497(6) 0.1562(12) 0.6084(19) 0.020(3) Uani 0.410(3) 1 d D U P A 2
C2T C 0.537(6) 0.1245(13) 0.527(2) 0.019(5) Uani 0.410(3) 1 d D U P A 2
H2T H 0.5262 0.1419 0.4674 0.023 Uiso 0.410(3) 1 calc R . P A 2
C3T C 0.586(8) 0.0750(14) 0.528(3) 0.017(6) Uani 0.410(3) 1 d D U P A 2
H3T H 0.5999 0.0572 0.4690 0.020 Uiso 0.410(3) 1 calc R . P A 2
C4T C 0.620(8) 0.0456(16) 0.614(3) 0.021(7) Uani 0.410(3) 1 d D U P A 2
H4T H 0.6698 0.0102 0.6145 0.025 Uiso 0.410(3) 1 calc R . P A 2
C5T C 0.577(8) 0.0710(14) 0.694(2) 0.025(6) Uani 0.410(3) 1 d D U P A 2
H5T H 0.5841 0.0513 0.7513 0.030 Uiso 0.410(3) 1 calc R . P A 2
C6T C 0.523(8) 0.1257(15) 0.696(2) 0.022(5) Uani 0.410(3) 1 d D U P A 2
C7T C 0.501(4) 0.1542(9) 0.7840(18) 0.023(3) Uani 0.410(3) 1 d D U P A 2
H7T H 0.5299 0.1351 0.8411 0.028 Uiso 0.410(3) 1 calc R . P A 2
C8T C 0.443(4) 0.2300(10) 0.8855(17) 0.021(4) Uani 0.410(3) 1 d D U P A 2
H8TA H 0.5601 0.2508 0.8985 0.025 Uiso 0.410(3) 1 calc R . P A 2
H8TB H 0.4330 0.2024 0.9355 0.025 Uiso 0.410(3) 1 calc R . P A 2
C9T C 0.275(4) 0.2668(10) 0.8835(18) 0.022(5) Uani 0.410(3) 1 d D U P A 2
H9TA H 0.1576 0.2460 0.8905 0.027 Uiso 0.410(3) 1 calc R . P A 2
H9TB H 0.2868 0.2936 0.9352 0.027 Uiso 0.410(3) 1 calc R . P A 2
C10T C 0.220(4) 0.3438(8) 0.7794(18) 0.020(5) Uani 0.410(3) 1 d D U P A 2
H10T H 0.1828 0.3629 0.8338 0.024 Uiso 0.410(3) 1 calc R . P A 2
C11T C 0.213(8) 0.3717(13) 0.692(2) 0.023(5) Uani 0.410(3) 1 d D U P A 2
C12T C 0.165(12) 0.4301(17) 0.694(3) 0.025(6) Uani 0.410(3) 1 d D U P A 2
H12T H 0.1394 0.4478 0.7510 0.030 Uiso 0.410(3) 1 calc R . P A 2
C13T C 0.159(12) 0.4568(17) 0.610(3) 0.023(6) Uani 0.410(3) 1 d D U P A 2
H13T H 0.1535 0.4950 0.6092 0.027 Uiso 0.410(3) 1 calc R . P A 2
C14T C 0.160(8) 0.4277(14) 0.522(3) 0.028(6) Uani 0.410(3) 1 d D U P A 2
H14T H 0.1215 0.4446 0.4643 0.033 Uiso 0.410(3) 1 calc R . P A 2
C15T C 0.215(10) 0.3768(17) 0.524(2) 0.027(6) Uani 0.410(3) 1 d D U P A 2
H15T H 0.2371 0.3598 0.4651 0.032 Uiso 0.410(3) 1 calc R . P A 2
C16T C 0.241(7) 0.3475(12) 0.605(2) 0.024(5) Uani 0.410(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C1 2.056(14) . ?
Hg1 C7 2.077(12) . ?
F1 C2 1.337(18) . ?
F2 C3 1.34(2) . ?
F3 C4 1.369(17) . ?
F4 C5 1.370(18) . ?
F5 C6 1.354(18) . ?
F6 C8 1.357(17) . ?
F7 C9 1.322(19) . ?
F8 C10 1.354(15) . ?
F9 C11 1.372(17) . ?
F10 C12 1.323(17) . ?
C1 C2 1.37(2) . ?
C1 C6 1.36(2) . ?
C2 C3 1.40(2) . ?
C3 C4 1.33(2) . ?
C4 C5 1.35(2) . ?
C5 C6 1.36(2) . ?
C7 C8 1.36(2) . ?
C7 C12 1.390(19) . ?
C8 C9 1.374(19) . ?
C9 C10 1.36(2) . ?
C10 C11 1.37(2) . ?
C11 C12 1.38(2) . ?
Ni1S O1S 1.843(14) . ?
Ni1S O2S 1.819(15) . ?
Ni1S N1S 1.851(16) . ?
Ni1S N2S 1.881(15) . ?
O1S C1S 1.29(3) . ?
O2S C16S 1.36(3) . ?
N1S C7S 1.31(2) . ?
N1S C8S 1.47(2) . ?
N2S C9S 1.47(3) . ?
N2S C10S 1.31(2) . ?
C1S C2S 1.43(3) . ?
C1S C6S 1.46(3) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.29(4) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.43(3) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.35(3) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.41(4) . ?
C6S C7S 1.45(3) . ?
C7S H7S 0.9500 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C9S 1.50(3) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S H10S 0.9500 . ?
C10S C11S 1.42(3) . ?
C11S C12S 1.48(4) . ?
C11S C16S 1.39(3) . ?
C12S H12S 0.9500 . ?
C12S C13S 1.35(3) . ?
C13S H13S 0.9500 . ?
C13S C14S 1.43(3) . ?
C14S H14S 0.9500 . ?
C14S C15S 1.33(4) . ?
C15S H15S 0.9500 . ?
C15S C16S 1.36(3) . ?
Ni1T O1T 1.851(17) . ?
Ni1T O2T 1.826(18) . ?
Ni1T N1T 1.849(18) . ?
Ni1T N2T 1.876(17) . ?
O1T C1T 1.29(3) . ?
O2T C16T 1.36(3) . ?
N1T C7T 1.32(2) . ?
N1T C8T 1.47(3) . ?
N2T C9T 1.47(3) . ?
N2T C10T 1.32(2) . ?
C1T C2T 1.43(3) . ?
C1T C6T 1.46(3) . ?
C2T H2T 0.9500 . ?
C2T C3T 1.28(4) . ?
C3T H3T 0.9500 . ?
C3T C4T 1.43(4) . ?
C4T H4T 0.9500 . ?
C4T C5T 1.34(4) . ?
C5T H5T 0.9500 . ?
C5T C6T 1.42(4) . ?
C6T C7T 1.45(4) . ?
C7T H7T 0.9500 . ?
C8T H8TA 0.9900 . ?
C8T H8TB 0.9900 . ?
C8T C9T 1.51(3) . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C10T H10T 0.9500 . ?
C10T C11T 1.42(3) . ?
C11T C12T 1.49(4) . ?
C11T C16T 1.39(3) . ?
C12T H12T 0.9500 . ?
C12T C13T 1.36(4) . ?
C13T H13T 0.9500 . ?
C13T C14T 1.43(4) . ?
C14T H14T 0.9500 . ?
C14T C15T 1.32(4) . ?
C15T H15T 0.9500 . ?
C15T C16T 1.37(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Hg1 C7 179.1(6) . . ?
C2 C1 Hg1 121.5(11) . . ?
C6 C1 Hg1 122.2(12) . . ?
C6 C1 C2 116.3(14) . . ?
F1 C2 C1 121.1(14) . . ?
F1 C2 C3 116.7(15) . . ?
C1 C2 C3 122.0(16) . . ?
F2 C3 C2 120.9(17) . . ?
C4 C3 F2 121.0(15) . . ?
C4 C3 C2 118.0(16) . . ?
C3 C4 F3 119.8(17) . . ?
C3 C4 C5 121.9(15) . . ?
C5 C4 F3 118.1(18) . . ?
C4 C5 F4 120.1(16) . . ?
C4 C5 C6 119.1(16) . . ?
C6 C5 F4 120.8(18) . . ?
F5 C6 C1 119.8(13) . . ?
F5 C6 C5 117.7(14) . . ?
C5 C6 C1 122.5(16) . . ?
C8 C7 Hg1 121.7(10) . . ?
C8 C7 C12 117.3(12) . . ?
C12 C7 Hg1 121.0(10) . . ?
F6 C8 C7 119.9(12) . . ?
F6 C8 C9 116.5(14) . . ?
C7 C8 C9 123.6(14) . . ?
F7 C9 C8 122.3(15) . . ?
F7 C9 C10 119.1(13) . . ?
C10 C9 C8 118.5(15) . . ?
F8 C10 C9 121.3(15) . . ?
F8 C10 C11 119.2(14) . . ?
C9 C10 C11 119.4(13) . . ?
F9 C11 C12 118.7(16) . . ?
C10 C11 F9 119.6(14) . . ?
C10 C11 C12 121.7(14) . . ?
F10 C12 C7 119.7(13) . . ?
F10 C12 C11 120.7(14) . . ?
C11 C12 C7 119.4(14) . . ?
O1S Ni1S N1S 93.4(7) . . ?
O1S Ni1S N2S 178.1(7) . . ?
O2S Ni1S O1S 88.6(6) . . ?
O2S Ni1S N1S 177.9(7) . . ?
O2S Ni1S N2S 93.2(7) . . ?
N1S Ni1S N2S 84.8(7) . . ?
C1S O1S Ni1S 126.2(14) . . ?
C16S O2S Ni1S 128.8(14) . . ?
C7S N1S Ni1S 126.6(14) . . ?
C7S N1S C8S 120.0(17) . . ?
C8S N1S Ni1S 113.3(12) . . ?
C9S N2S Ni1S 114.0(12) . . ?
C10S N2S Ni1S 125.0(14) . . ?
C10S N2S C9S 120.7(17) . . ?
O1S C1S C2S 120(2) . . ?
O1S C1S C6S 127(2) . . ?
C2S C1S C6S 113(2) . . ?
C1S C2S H2S 117.4 . . ?
C3S C2S C1S 125(2) . . ?
C3S C2S H2S 117.4 . . ?
C2S C3S H3S 118.9 . . ?
C2S C3S C4S 122(3) . . ?
C4S C3S H3S 118.9 . . ?
C3S C4S H4S 121.8 . . ?
C5S C4S C3S 116(3) . . ?
C5S C4S H4S 121.8 . . ?
C4S C5S H5S 118.5 . . ?
C4S C5S C6S 123(2) . . ?
C6S C5S H5S 118.5 . . ?
C5S C6S C1S 120(2) . . ?
C5S C6S C7S 124(2) . . ?
C7S C6S C1S 116(2) . . ?
N1S C7S C6S 126(2) . . ?
N1S C7S H7S 117.0 . . ?
C6S C7S H7S 117.0 . . ?
N1S C8S H8SA 110.4 . . ?
N1S C8S H8SB 110.4 . . ?
N1S C8S C9S 106.7(18) . . ?
H8SA C8S H8SB 108.6 . . ?
C9S C8S H8SA 110.4 . . ?
C9S C8S H8SB 110.4 . . ?
N2S C9S C8S 105.0(17) . . ?
N2S C9S H9SA 110.8 . . ?
N2S C9S H9SB 110.8 . . ?
C8S C9S H9SA 110.8 . . ?
C8S C9S H9SB 110.8 . . ?
H9SA C9S H9SB 108.8 . . ?
N2S C10S H10S 117.5 . . ?
N2S C10S C11S 125.0(19) . . ?
C11S C10S H10S 117.5 . . ?
C10S C11S C12S 117(2) . . ?
C16S C11S C10S 124(2) . . ?
C16S C11S C12S 119(2) . . ?
C11S C12S H12S 121.4 . . ?
C13S C12S C11S 117(2) . . ?
C13S C12S H12S 121.4 . . ?
C12S C13S H13S 119.1 . . ?
C12S C13S C14S 122(2) . . ?
C14S C13S H13S 119.1 . . ?
C13S C14S H14S 121.0 . . ?
C15S C14S C13S 118(2) . . ?
C15S C14S H14S 121.0 . . ?
C14S C15S H15S 117.7 . . ?
C14S C15S C16S 125(2) . . ?
C16S C15S H15S 117.7 . . ?
O2S C16S C11S 121(2) . . ?
O2S C16S C15S 121(2) . . ?
C15S C16S C11S 119(2) . . ?
O1T Ni1T N2T 178.9(11) . . ?
O2T Ni1T O1T 86.1(8) . . ?
O2T Ni1T N1T 179.3(9) . . ?
O2T Ni1T N2T 94.0(8) . . ?
N1T Ni1T O1T 94.6(8) . . ?
N1T Ni1T N2T 85.3(8) . . ?
C1T O1T Ni1T 125.7(17) . . ?
C16T O2T Ni1T 127.3(18) . . ?
C7T N1T Ni1T 126.7(17) . . ?
C7T N1T C8T 120.1(19) . . ?
C8T N1T Ni1T 113.2(14) . . ?
C9T N2T Ni1T 113.5(14) . . ?
C10T N2T Ni1T 124.9(16) . . ?
C10T N2T C9T 121.6(19) . . ?
O1T C1T C2T 121(2) . . ?
O1T C1T C6T 127(2) . . ?
C2T C1T C6T 112(2) . . ?
C1T C2T H2T 117.0 . . ?
C3T C2T C1T 126(3) . . ?
C3T C2T H2T 117.0 . . ?
C2T C3T H3T 119.0 . . ?
C2T C3T C4T 122(3) . . ?
C4T C3T H3T 119.0 . . ?
C3T C4T H4T 121.9 . . ?
C5T C4T C3T 116(3) . . ?
C5T C4T H4T 121.9 . . ?
C4T C5T H5T 118.4 . . ?
C4T C5T C6T 123(3) . . ?
C6T C5T H5T 118.4 . . ?
C5T C6T C1T 120(2) . . ?
C5T C6T C7T 122(2) . . ?
C7T C6T C1T 118(3) . . ?
N1T C7T C6T 126(2) . . ?
N1T C7T H7T 117.2 . . ?
C6T C7T H7T 117.2 . . ?
N1T C8T H8TA 110.4 . . ?
N1T C8T H8TB 110.4 . . ?
N1T C8T C9T 107(2) . . ?
H8TA C8T H8TB 108.6 . . ?
C9T C8T H8TA 110.4 . . ?
C9T C8T H8TB 110.4 . . ?
N2T C9T C8T 105.0(19) . . ?
N2T C9T H9TA 110.7 . . ?
N2T C9T H9TB 110.7 . . ?
C8T C9T H9TA 110.7 . . ?
C8T C9T H9TB 110.7 . . ?
H9TA C9T H9TB 108.8 . . ?
N2T C10T H10T 117.7 . . ?
N2T C10T C11T 125(2) . . ?
C11T C10T H10T 117.7 . . ?
C10T C11T C12T 117(2) . . ?
C16T C11T C10T 124(3) . . ?
C16T C11T C12T 119(3) . . ?
C11T C12T H12T 121.4 . . ?
C13T C12T C11T 117(3) . . ?
C13T C12T H12T 121.4 . . ?
C12T C13T H13T 119.9 . . ?
C12T C13T C14T 120(3) . . ?
C14T C13T H13T 119.9 . . ?
C13T C14T H14T 120.5 . . ?
C15T C14T C13T 119(3) . . ?
C15T C14T H14T 120.5 . . ?
C14T C15T H15T 118.3 . . ?
C14T C15T C16T 123(3) . . ?
C16T C15T H15T 118.3 . . ?
O2T C16T C11T 121(2) . . ?
O2T C16T C15T 119(3) . . ?
C15T C16T C11T 119(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
Hg1 C1 C2 F1 -2.8(19) . . . . ?
Hg1 C1 C2 C3 -177.8(11) . . . . ?
Hg1 C1 C6 F5 0.1(18) . . . . ?
Hg1 C1 C6 C5 179.8(11) . . . . ?
Hg1 C7 C8 F6 -3(2) . . . . ?
Hg1 C7 C8 C9 177.2(12) . . . . ?
Hg1 C7 C12 F10 -0.6(19) . . . . ?
Hg1 C7 C12 C11 -175.5(11) . . . . ?
F1 C2 C3 F2 4(2) . . . . ?
F1 C2 C3 C4 -179.9(14) . . . . ?
F2 C3 C4 F3 -5(2) . . . . ?
F2 C3 C4 C5 -179.8(15) . . . . ?
F3 C4 C5 F4 5(2) . . . . ?
F3 C4 C5 C6 -176.9(12) . . . . ?
F4 C5 C6 F5 -1(2) . . . . ?
F4 C5 C6 C1 179.0(13) . . . . ?
F6 C8 C9 F7 2(2) . . . . ?
F6 C8 C9 C10 179.6(14) . . . . ?
F7 C9 C10 F8 1(2) . . . . ?
F7 C9 C10 C11 178.4(14) . . . . ?
F8 C10 C11 F9 -5(2) . . . . ?
F8 C10 C11 C12 178.4(13) . . . . ?
F9 C11 C12 F10 5(2) . . . . ?
F9 C11 C12 C7 -179.7(13) . . . . ?
C1 C2 C3 F2 179.4(14) . . . . ?
C1 C2 C3 C4 -5(2) . . . . ?
C2 C1 C6 F5 179.2(13) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
C2 C3 C4 F3 178.6(13) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C4 C5 F4 179.3(14) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C4 C5 C6 F5 -179.5(14) . . . . ?
C4 C5 C6 C1 1(2) . . . . ?
C6 C1 C2 F1 178.1(13) . . . . ?
C6 C1 C2 C3 3(2) . . . . ?
C7 C8 C9 F7 -178.7(15) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C7 C12 F10 177.4(14) . . . . ?
C8 C7 C12 C11 2(2) . . . . ?
C8 C9 C10 F8 -176.6(13) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C10 C11 F9 178.2(14) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 F10 -177.8(14) . . . . ?
C10 C11 C12 C7 -3(2) . . . . ?
C12 C7 C8 F6 179.0(13) . . . . ?
C12 C7 C8 C9 -1(2) . . . . ?
Ni1S O1S C1S C2S -164(2) . . . . ?
Ni1S O1S C1S C6S 12(4) . . . . ?
Ni1S O2S C16S C11S 17(3) . . . . ?
Ni1S O2S C16S C15S -166(2) . . . . ?
Ni1S N1S C7S C6S -5(4) . . . . ?
Ni1S N1S C8S C9S -36(2) . . . . ?
Ni1S N2S C9S C8S -33(2) . . . . ?
Ni1S N2S C10S C11S -8(3) . . . . ?
O1S Ni1S O2S C16S 157(2) . . . . ?
O1S Ni1S N1S C7S 18.6(18) . . . . ?
O1S Ni1S N1S C8S -164.4(14) . . . . ?
O1S C1S C2S C3S 179(4) . . . . ?
O1S C1S C6S C5S -175(4) . . . . ?
O1S C1S C6S C7S 7(5) . . . . ?
O2S Ni1S O1S C1S 158(2) . . . . ?
O2S Ni1S N2S C9S -168.6(15) . . . . ?
O2S Ni1S N2S C10S 17.4(18) . . . . ?
N1S Ni1S O1S C1S -22(2) . . . . ?
N1S Ni1S N2S C9S 10.9(15) . . . . ?
N1S Ni1S N2S C10S -163.0(18) . . . . ?
N1S C8S C9S N2S 42(2) . . . . ?
N2S Ni1S O2S C16S -22(2) . . . . ?
N2S Ni1S N1S C7S -162.0(18) . . . . ?
N2S Ni1S N1S C8S 15.0(14) . . . . ?
N2S C10S C11S C12S 177(3) . . . . ?
N2S C10S C11S C16S -4(4) . . . . ?
C1S C2S C3S C4S 0(7) . . . . ?
C1S C6S C7S N1S -11(5) . . . . ?
C2S C1S C6S C5S 1(5) . . . . ?
C2S C1S C6S C7S -176(3) . . . . ?
C2S C3S C4S C5S -5(7) . . . . ?
C3S C4S C5S C6S 9(7) . . . . ?
C4S C5S C6S C1S -7(6) . . . . ?
C4S C5S C6S C7S 170(4) . . . . ?
C5S C6S C7S N1S 172(3) . . . . ?
C6S C1S C2S C3S 2(6) . . . . ?
C7S N1S C8S C9S 140.8(19) . . . . ?
C8S N1S C7S C6S 178(3) . . . . ?
C9S N2S C10S C11S 178(2) . . . . ?
C10S N2S C9S C8S 142(2) . . . . ?
C10S C11S C12S C13S -179(3) . . . . ?
C10S C11S C16S O2S 0(4) . . . . ?
C10S C11S C16S C15S -178(3) . . . . ?
C11S C12S C13S C14S -5(5) . . . . ?
C12S C11S C16S O2S 179(3) . . . . ?
C12S C11S C16S C15S 1(4) . . . . ?
C12S C13S C14S C15S 5(5) . . . . ?
C13S C14S C15S C16S -2(5) . . . . ?
C14S C15S C16S O2S -179(3) . . . . ?
C14S C15S C16S C11S -1(5) . . . . ?
C16S C11S C12S C13S 1(5) . . . . ?
Ni1T O1T C1T C2T 170(3) . . . . ?
Ni1T O1T C1T C6T -11(6) . . . . ?
Ni1T O2T C16T C11T -21(6) . . . . ?
Ni1T O2T C16T C15T 166(4) . . . . ?
Ni1T N1T C7T C6T 6(5) . . . . ?
Ni1T N1T C8T C9T 34(2) . . . . ?
Ni1T N2T C9T C8T 34(3) . . . . ?
Ni1T N2T C10T C11T 2(5) . . . . ?
O1T Ni1T O2T C16T -154(3) . . . . ?
O1T Ni1T N1T C7T -15(3) . . . . ?
O1T Ni1T N1T C8T 166.2(18) . . . . ?
O1T C1T C2T C3T -180(5) . . . . ?
O1T C1T C6T C5T -180(5) . . . . ?
O1T C1T C6T C7T -4(6) . . . . ?
O2T Ni1T O1T C1T -163(3) . . . . ?
O2T Ni1T N2T C9T 166.8(19) . . . . ?
O2T Ni1T N2T C10T -15(3) . . . . ?
N1T Ni1T O1T C1T 17(3) . . . . ?
N1T Ni1T N2T C9T -13.3(19) . . . . ?
N1T Ni1T N2T C10T 165(3) . . . . ?
N1T C8T C9T N2T -42(3) . . . . ?
N2T Ni1T O2T C16T 24(3) . . . . ?
N2T Ni1T N1T C7T 166(3) . . . . ?
N2T Ni1T N1T C8T -12.6(18) . . . . ?
N2T C10T C11T C12T -175(5) . . . . ?
N2T C10T C11T C16T 8(6) . . . . ?
C1T C2T C3T C4T -5(8) . . . . ?
C1T C6T C7T N1T 6(6) . . . . ?
C2T C1T C6T C5T -1(6) . . . . ?
C2T C1T C6T C7T 175(4) . . . . ?
C2T C3T C4T C5T 7(7) . . . . ?
C3T C4T C5T C6T -7(7) . . . . ?
C4T C5T C6T C1T 5(8) . . . . ?
C4T C5T C6T C7T -172(5) . . . . ?
C5T C6T C7T N1T -178(4) . . . . ?
C6T C1T C2T C3T 1(6) . . . . ?
C7T N1T C8T C9T -144(2) . . . . ?
C8T N1T C7T C6T -175(3) . . . . ?
C9T N2T C10T C11T -179(3) . . . . ?
C10T N2T C9T C8T -144(3) . . . . ?
C10T C11T C12T C13T 180(6) . . . . ?
C10T C11T C16T O2T 1(7) . . . . ?
C10T C11T C16T C15T 174(5) . . . . ?
C11T C12T C13T C14T 13(10) . . . . ?
C12T C11T C16T O2T -176(5) . . . . ?
C12T C11T C16T C15T -3(8) . . . . ?
C12T C13T C14T C15T -17(10) . . . . ?
C13T C14T C15T C16T 11(9) . . . . ?
C14T C15T C16T O2T 171(6) . . . . ?
C14T C15T C16T C11T -1(9) . . . . ?
C16T C11T C12T C13T -3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
