# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1557313'

_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;
_publcif_datablock.id            {fcdeecc8-e40c-4f34-8511-59717d17a77a}

_audit_creation_date             2017-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H31 N5 Ni S, C H Cl3'
_chemical_formula_sum            'C46 H32 Cl3 N5 Ni S'
_chemical_formula_weight         851.88
_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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2159(6)
_cell_length_b                   14.3590(8)
_cell_length_c                   15.0898(8)
_cell_angle_alpha                113.223(2)
_cell_angle_beta                 103.443(2)
_cell_angle_gamma                98.599(2)
_cell_volume                     1905.05(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0585 before and 0.0547 after correction. The Ratio of minimum to maximum transmission is 0.9390. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       neddle
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            98012
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.702
_diffrn_reflns_theta_min         2.872
_diffrn_ambient_temperature      100
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'κ-geometry diffractometer triump Mo'
_diffrn_measurement_device_type  'Bruker D8 Venture triumph Mo'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7197
_reflns_number_total             8844
_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       'APEX2 (Bruker, 2014)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8844
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.045
_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)+(0.0492P)²+2.9689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 Cl1, Cl2, Cl3, C46, Cl1A, Cl2A, Cl3A, C46A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=Sof(C46A)=Sof(H46A)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C46)=Sof(H46)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C46(H46), C46A(H46A)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C18(H18), C19(H19),
 C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
 C43(H43), C44(H44)
4.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ni Ni 0.55699(3) 0.53251(2) 0.35931(2) 0.01176(8) Uani 1 1 d . . . . .
S S 0.39059(6) 0.15096(5) 0.30639(5) 0.02151(13) Uani 1 1 d . . . . .
C1 C 0.4474(2) 0.28158(18) 0.32372(18) 0.0170(4) Uani 1 1 d . . . . .
N1 N 0.43083(19) 0.40331(14) 0.24720(14) 0.0135(4) Uani 1 1 d . . . . .
C2 C 0.3972(2) 0.30489(17) 0.24321(17) 0.0154(4) Uani 1 1 d . . . . .
N2 N 0.61050(19) 0.45567(15) 0.43614(14) 0.0138(4) Uani 1 1 d . . . . .
C3 C 0.3081(2) 0.22876(18) 0.14327(18) 0.0188(5) Uani 1 1 d . . . . .
H3 H 0.2698 0.1560 0.1220 0.023 Uiso 1 1 calc R . . . .
N3 N 0.69868(19) 0.65834(15) 0.46352(14) 0.0144(4) Uani 1 1 d . . . . .
C4 C 0.2892(2) 0.28002(18) 0.08540(17) 0.0173(4) Uani 1 1 d . . . . .
H4 H 0.2375 0.2499 0.0150 0.021 Uiso 1 1 calc R . . . .
N4 N 0.49109(19) 0.61175(14) 0.28822(14) 0.0137(4) Uani 1 1 d . . . . .
C5 C 0.3619(2) 0.38878(18) 0.15026(16) 0.0146(4) Uani 1 1 d . . . . .
N5 N 0.4453(2) -0.02069(17) 0.19899(17) 0.0271(5) Uani 1 1 d . . . . .
C6 C 0.3473(2) 0.46807(18) 0.12156(16) 0.0139(4) Uani 1 1 d . . . . .
C7 C 0.3982(2) 0.57353(18) 0.19122(16) 0.0147(4) Uani 1 1 d . . . . .
C8 C 0.3660(2) 0.65845(19) 0.17111(18) 0.0188(5) Uani 1 1 d . . . . .
H8 H 0.3040 0.6522 0.1101 0.023 Uiso 1 1 calc R . . . .
C9 C 0.4399(2) 0.74897(19) 0.25477(17) 0.0180(5) Uani 1 1 d . . . . .
H9 H 0.4375 0.8182 0.2649 0.022 Uiso 1 1 calc R . . . .
C10 C 0.5230(2) 0.72025(18) 0.32554(17) 0.0153(4) Uani 1 1 d . . . . .
C11 C 0.6348(2) 0.79101(17) 0.41021(17) 0.0160(4) Uani 1 1 d . . . . .
C12 C 0.7213(2) 0.75844(18) 0.47114(16) 0.0156(4) Uani 1 1 d . . . . .
C13 C 0.8492(3) 0.82618(19) 0.55044(18) 0.0202(5) Uani 1 1 d . . . . .
H13 H 0.8881 0.8983 0.5694 0.024 Uiso 1 1 calc R . . . .
C14 C 0.9036(3) 0.76779(19) 0.59285(18) 0.0207(5) Uani 1 1 d . . . . .
H14 H 0.9884 0.7908 0.6472 0.025 Uiso 1 1 calc R . . . .
C15 C 0.8089(2) 0.66419(18) 0.54026(17) 0.0161(4) Uani 1 1 d . . . . .
C16 C 0.8209(2) 0.58614(18) 0.57159(16) 0.0150(4) Uani 1 1 d . . . . .
C17 C 0.7200(2) 0.49097(18) 0.52524(16) 0.0147(4) Uani 1 1 d . . . . .
C18 C 0.7207(2) 0.41163(19) 0.56090(18) 0.0182(5) Uani 1 1 d . . . . .
H18 H 0.7851 0.4174 0.6207 0.022 Uiso 1 1 calc R . . . .
C19 C 0.6134(2) 0.32811(19) 0.49397(18) 0.0187(5) Uani 1 1 d . . . . .
H19 H 0.5857 0.2642 0.4982 0.022 Uiso 1 1 calc R . . . .
C20 C 0.5481(2) 0.35393(18) 0.41459(17) 0.0151(4) Uani 1 1 d . . . . .
C21 C 0.4867(3) 0.08284(19) 0.23030(18) 0.0206(5) Uani 1 1 d . . . . .
C22 C 0.5899(3) 0.1308(2) 0.2044(2) 0.0279(6) Uani 1 1 d . . . . .
H22 H 0.6176 0.2051 0.2300 0.033 Uiso 1 1 calc R . . . .
C23 C 0.6512(3) 0.0680(2) 0.1409(2) 0.0359(7) Uani 1 1 d . . . . .
H23 H 0.7214 0.0983 0.1210 0.043 Uiso 1 1 calc R . . . .
C24 C 0.6092(4) -0.0401(2) 0.1062(2) 0.0383(7) Uani 1 1 d . . . . .
H24 H 0.6488 -0.0855 0.0616 0.046 Uiso 1 1 calc R . . . .
C25 C 0.5085(3) -0.0796(2) 0.1384(2) 0.0352(7) Uani 1 1 d . . . . .
H25 H 0.4819 -0.1535 0.1162 0.042 Uiso 1 1 calc R . . . .
C26 C 0.9453(2) 0.60570(17) 0.65799(17) 0.0148(4) Uani 1 1 d . . . . .
C27 C 0.9351(3) 0.6258(2) 0.75354(19) 0.0263(6) Uani 1 1 d . . . . .
H27 H 0.8476 0.6275 0.7647 0.032 Uiso 1 1 calc R . . . .
C28 C 1.0513(3) 0.6434(2) 0.83267(19) 0.0274(6) Uani 1 1 d . . . . .
H28 H 1.0424 0.6578 0.8977 0.033 Uiso 1 1 calc R . . . .
C29 C 1.1808(2) 0.64055(19) 0.81906(18) 0.0194(5) Uani 1 1 d . . . . .
C30 C 1.1891(2) 0.61708(19) 0.72246(18) 0.0202(5) Uani 1 1 d . . . . .
H30 H 1.2756 0.6122 0.7105 0.024 Uiso 1 1 calc R . . . .
C31 C 1.0736(2) 0.60058(19) 0.64309(17) 0.0190(5) Uani 1 1 d . . . . .
H31 H 1.0822 0.5856 0.5779 0.023 Uiso 1 1 calc R . . . .
C32 C 1.3077(3) 0.6595(2) 0.9052(2) 0.0290(6) Uani 1 1 d . . . . .
H32A H 1.3218 0.5919 0.9002 0.043 Uiso 1 1 calc GR . . . .
H32B H 1.2935 0.6990 0.9704 0.043 Uiso 1 1 calc GR . . . .
H32C H 1.3901 0.7001 0.9009 0.043 Uiso 1 1 calc GR . . . .
C33 C 0.6763(2) 0.90405(18) 0.43035(18) 0.0184(5) Uani 1 1 d . . . . .
C34 C 0.6679(3) 0.9845(2) 0.5166(2) 0.0251(5) Uani 1 1 d . . . . .
H34 H 0.6303 0.9683 0.5623 0.030 Uiso 1 1 calc R . . . .
C35 C 0.7146(3) 1.0889(2) 0.5359(2) 0.0301(6) Uani 1 1 d . . . . .
H35 H 0.7086 1.1437 0.5948 0.036 Uiso 1 1 calc R . . . .
C36 C 0.7696(3) 1.1134(2) 0.4698(2) 0.0279(6) Uani 1 1 d . . . . .
H36 H 0.8021 1.1848 0.4837 0.034 Uiso 1 1 calc R . . . .
C37 C 0.7773(3) 1.0336(2) 0.3835(2) 0.0264(5) Uani 1 1 d . . . . .
H37 H 0.8144 1.0501 0.3377 0.032 Uiso 1 1 calc R . . . .
C38 C 0.7308(3) 0.9293(2) 0.36379(19) 0.0233(5) Uani 1 1 d . . . . .
H38 H 0.7361 0.8748 0.3044 0.028 Uiso 1 1 calc R . . . .
C39 C 0.2731(2) 0.43709(18) 0.01203(16) 0.0161(4) Uani 1 1 d . . . . .
C40 C 0.1401(3) 0.4470(3) -0.0212(2) 0.0363(7) Uani 1 1 d . . . . .
H40 H 0.0938 0.4759 0.0268 0.044 Uiso 1 1 calc R . . . .
C41 C 0.0733(3) 0.4152(3) -0.1239(2) 0.0376(7) Uani 1 1 d . . . . .
H41 H -0.0177 0.4234 -0.1446 0.045 Uiso 1 1 calc R . . . .
C42 C 0.1360(3) 0.37223(19) -0.19629(17) 0.0202(5) Uani 1 1 d . . . . .
C43 C 0.2692(3) 0.3625(2) -0.16308(18) 0.0216(5) Uani 1 1 d . . . . .
H43 H 0.3150 0.3334 -0.2114 0.026 Uiso 1 1 calc R . . . .
C44 C 0.3371(2) 0.39442(19) -0.06069(18) 0.0200(5) Uani 1 1 d . . . . .
H44 H 0.4286 0.3870 -0.0401 0.024 Uiso 1 1 calc R . . . .
C45 C 0.0624(3) 0.3372(2) -0.30750(19) 0.0296(6) Uani 1 1 d . . . . .
H45A H 0.1093 0.3839 -0.3303 0.044 Uiso 1 1 calc GR . . . .
H45B H -0.0350 0.3399 -0.3175 0.044 Uiso 1 1 calc GR . . . .
H45C H 0.0649 0.2649 -0.3471 0.044 Uiso 1 1 calc GR . . . .
Cl1 Cl 1.03015(19) 0.02309(15) 0.82827(13) 0.0748(6) Uani 0.654(2) 1 d . U P A
1
Cl2 Cl 0.92233(18) 0.20510(12) 0.86607(12) 0.0601(5) Uani 0.654(2) 1 d . U P A
1
Cl3 Cl 0.89241(15) 0.08589(12) 0.97808(11) 0.0473(4) Uani 0.654(2) 1 d . U P A
1
C46 C 0.8956(10) 0.0778(8) 0.8586(7) 0.0364(15) Uani 0.654(2) 1 d . U P A 1
H46 H 0.8043 0.0319 0.8054 0.044 Uiso 0.654(2) 1 calc R . P A 1
Cl1A Cl 1.0096(5) 0.1149(3) 0.7836(3) 0.1008(16) Uani 0.346(2) 1 d . U P A 2
Cl2A Cl 0.9080(4) 0.1527(4) 0.9576(4) 0.108(2) Uani 0.346(2) 1 d . U P A 2
Cl3A Cl 0.9977(4) -0.0304(3) 0.8663(3) 0.0811(11) Uani 0.346(2) 1 d . U P A 2
C46A C 0.921(3) 0.064(2) 0.846(2) 0.071(5) Uani 0.346(2) 1 d . U P A 2
H46A H 0.8237 0.0259 0.7979 0.086 Uiso 0.346(2) 1 calc R . 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
Ni N1 1.9393(19) . ?
Ni N2 1.9376(18) . ?
Ni N3 1.9369(19) . ?
Ni N4 1.9376(18) . ?
S C1 1.772(2) . ?
S C21 1.779(3) . ?
C1 C2 1.390(3) . ?
C1 C20 1.385(3) . ?
N1 C2 1.377(3) . ?
N1 C5 1.384(3) . ?
C2 C3 1.436(3) . ?
N2 C17 1.382(3) . ?
N2 C20 1.377(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.346(3) . ?
N3 C12 1.375(3) . ?
N3 C15 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.435(3) . ?
N4 C7 1.382(3) . ?
N4 C10 1.386(3) . ?
C5 C6 1.384(3) . ?
N5 C21 1.333(3) . ?
N5 C25 1.340(4) . ?
C6 C7 1.387(3) . ?
C6 C39 1.497(3) . ?
C7 C8 1.433(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.350(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.436(3) . ?
C10 C11 1.386(3) . ?
C11 C12 1.389(3) . ?
C11 C33 1.501(3) . ?
C12 C13 1.435(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.348(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.436(3) . ?
C15 C16 1.388(3) . ?
C16 C17 1.382(3) . ?
C16 C26 1.492(3) . ?
C17 C18 1.439(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.341(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.439(3) . ?
C21 C22 1.387(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 C31 1.388(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(3) . ?
C29 C30 1.387(3) . ?
C29 C32 1.508(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.390(3) . ?
C33 C38 1.392(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(3) . ?
C39 C44 1.390(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(4) . ?
C42 C43 1.384(3) . ?
C42 C45 1.506(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(3) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
Cl1 C46 1.746(8) . ?
Cl2 C46 1.761(10) . ?
Cl3 C46 1.769(8) . ?
C46 H46 1.0000 . ?
Cl1A C46A 1.72(3) . ?
Cl2A C46A 1.72(2) . ?
Cl3A C46A 1.76(3) . ?
C46A H46A 1.0000 . ?

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
N2 Ni N1 90.09(8) . . ?
N3 Ni N1 173.50(8) . . ?
N3 Ni N2 90.30(8) . . ?
N3 Ni N4 90.06(8) . . ?
N4 Ni N1 90.12(8) . . ?
N4 Ni N2 174.98(8) . . ?
C1 S C21 103.01(11) . . ?
C2 C1 S 118.78(18) . . ?
C20 C1 S 118.11(17) . . ?
C20 C1 C2 122.9(2) . . ?
C2 N1 Ni 128.39(15) . . ?
C2 N1 C5 104.63(18) . . ?
C5 N1 Ni 126.84(15) . . ?
C1 C2 C3 124.6(2) . . ?
N1 C2 C1 124.6(2) . . ?
N1 C2 C3 110.75(19) . . ?
C17 N2 Ni 127.64(15) . . ?
C20 N2 Ni 127.93(15) . . ?
C20 N2 C17 104.44(18) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 C2 107.0(2) . . ?
C4 C3 H3 126.5 . . ?
C12 N3 Ni 128.09(15) . . ?
C12 N3 C15 104.75(18) . . ?
C15 N3 Ni 126.81(15) . . ?
C3 C4 H4 126.5 . . ?
C3 C4 C5 106.9(2) . . ?
C5 C4 H4 126.5 . . ?
C7 N4 Ni 128.04(15) . . ?
C7 N4 C10 104.65(17) . . ?
C10 N4 Ni 127.27(15) . . ?
N1 C5 C4 110.60(19) . . ?
C6 C5 N1 125.6(2) . . ?
C6 C5 C4 123.2(2) . . ?
C21 N5 C25 116.4(2) . . ?
C5 C6 C7 121.8(2) . . ?
C5 C6 C39 118.0(2) . . ?
C7 C6 C39 120.1(2) . . ?
N4 C7 C6 124.8(2) . . ?
N4 C7 C8 110.48(19) . . ?
C6 C7 C8 124.6(2) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 C7 107.4(2) . . ?
C9 C8 H8 126.3 . . ?
C8 C9 H9 126.7 . . ?
C8 C9 C10 106.7(2) . . ?
C10 C9 H9 126.7 . . ?
N4 C10 C9 110.55(19) . . ?
C11 C10 N4 125.0(2) . . ?
C11 C10 C9 123.6(2) . . ?
C10 C11 C12 121.8(2) . . ?
C10 C11 C33 119.8(2) . . ?
C12 C11 C33 117.9(2) . . ?
N3 C12 C11 125.5(2) . . ?
N3 C12 C13 110.83(19) . . ?
C11 C12 C13 123.7(2) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 C12 106.8(2) . . ?
C14 C13 H13 126.6 . . ?
C13 C14 H14 126.5 . . ?
C13 C14 C15 106.9(2) . . ?
C15 C14 H14 126.5 . . ?
N3 C15 C14 110.60(19) . . ?
N3 C15 C16 125.7(2) . . ?
C16 C15 C14 123.3(2) . . ?
C15 C16 C26 119.3(2) . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 C26 119.1(2) . . ?
N2 C17 C16 125.6(2) . . ?
N2 C17 C18 110.6(2) . . ?
C16 C17 C18 123.7(2) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 C17 107.1(2) . . ?
C19 C18 H18 126.4 . . ?
C18 C19 H19 126.6 . . ?
C18 C19 C20 106.8(2) . . ?
C20 C19 H19 126.6 . . ?
C1 C20 C19 123.8(2) . . ?
N2 C20 C1 124.9(2) . . ?
N2 C20 C19 110.9(2) . . ?
N5 C21 S 111.74(19) . . ?
N5 C21 C22 123.8(2) . . ?
C22 C21 S 124.42(19) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.1(3) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 118.0(3) . . ?
C25 C24 H24 121.0 . . ?
N5 C25 C24 124.2(3) . . ?
N5 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
C27 C26 C16 121.3(2) . . ?
C27 C26 C31 118.4(2) . . ?
C31 C26 C16 120.2(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(2) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C32 121.5(2) . . ?
C30 C29 C28 117.6(2) . . ?
C30 C29 C32 120.8(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.6(2) . . ?
C30 C31 H31 119.7 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C11 121.5(2) . . ?
C34 C33 C38 119.2(2) . . ?
C38 C33 C11 119.3(2) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.6(2) . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C6 122.6(2) . . ?
C40 C39 C44 117.7(2) . . ?
C44 C39 C6 119.7(2) . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.0(2) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.5(2) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C43 117.6(2) . . ?
C41 C42 C45 121.2(2) . . ?
C43 C42 C45 121.2(2) . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(2) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.9(2) . . ?
C43 C44 H44 119.6 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Cl1 C46 Cl2 110.9(5) . . ?
Cl1 C46 Cl3 108.7(5) . . ?
Cl1 C46 H46 109.5 . . ?
Cl2 C46 Cl3 108.9(5) . . ?
Cl2 C46 H46 109.5 . . ?
Cl3 C46 H46 109.5 . . ?
Cl1A C46A Cl3A 108.7(11) . . ?
Cl1A C46A H46A 107.1 . . ?
Cl2A C46A Cl1A 116.7(16) . . ?
Cl2A C46A Cl3A 109.9(16) . . ?
Cl2A C46A H46A 107.1 . . ?
Cl3A C46A H46A 107.1 . . ?

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
Ni N1 C2 C1 2.1(3) . . . . ?
Ni N1 C2 C3 -175.40(15) . . . . ?
Ni N1 C5 C4 174.08(14) . . . . ?
Ni N1 C5 C6 -14.3(3) . . . . ?
Ni N2 C17 C16 -6.5(3) . . . . ?
Ni N2 C17 C18 177.27(15) . . . . ?
Ni N2 C20 C1 11.0(3) . . . . ?
Ni N2 C20 C19 -176.11(15) . . . . ?
Ni N3 C12 C11 7.9(3) . . . . ?
Ni N3 C12 C13 -171.18(15) . . . . ?
Ni N3 C15 C14 171.06(15) . . . . ?
Ni N3 C15 C16 -15.9(3) . . . . ?
Ni N4 C7 C6 -8.3(3) . . . . ?
Ni N4 C7 C8 174.04(15) . . . . ?
Ni N4 C10 C9 -172.54(15) . . . . ?
Ni N4 C10 C11 17.7(3) . . . . ?
S C1 C2 N1 178.71(17) . . . . ?
S C1 C2 C3 -4.2(3) . . . . ?
S C1 C20 N2 174.66(17) . . . . ?
S C1 C20 C19 2.7(3) . . . . ?
S C21 C22 C23 -176.9(2) . . . . ?
C1 S C21 N5 -172.63(18) . . . . ?
C1 S C21 C22 6.0(3) . . . . ?
C1 C2 C3 C4 -176.3(2) . . . . ?
N1 C2 C3 C4 1.1(3) . . . . ?
N1 C5 C6 C7 -2.6(3) . . . . ?
N1 C5 C6 C39 177.98(19) . . . . ?
C2 C1 C20 N2 -0.4(4) . . . . ?
C2 C1 C20 C19 -172.4(2) . . . . ?
C2 N1 C5 C4 -1.9(2) . . . . ?
C2 N1 C5 C6 169.7(2) . . . . ?
C2 C3 C4 C5 -2.2(2) . . . . ?
N2 C17 C18 C19 0.4(3) . . . . ?
C3 C4 C5 N1 2.7(3) . . . . ?
C3 C4 C5 C6 -169.2(2) . . . . ?
N3 C12 C13 C14 -1.2(3) . . . . ?
N3 C15 C16 C17 1.2(4) . . . . ?
N3 C15 C16 C26 -178.3(2) . . . . ?
C4 C5 C6 C7 168.1(2) . . . . ?
C4 C5 C6 C39 -11.4(3) . . . . ?
N4 C7 C8 C9 0.7(3) . . . . ?
N4 C10 C11 C12 -4.9(3) . . . . ?
N4 C10 C11 C33 167.2(2) . . . . ?
C5 N1 C2 C1 178.0(2) . . . . ?
C5 N1 C2 C3 0.5(2) . . . . ?
C5 C6 C7 N4 14.1(3) . . . . ?
C5 C6 C7 C8 -168.5(2) . . . . ?
C5 C6 C39 C40 107.4(3) . . . . ?
C5 C6 C39 C44 -71.2(3) . . . . ?
N5 C21 C22 C23 1.6(4) . . . . ?
C6 C7 C8 C9 -176.9(2) . . . . ?
C6 C39 C40 C41 -178.6(3) . . . . ?
C6 C39 C44 C43 178.3(2) . . . . ?
C7 N4 C10 C9 5.2(2) . . . . ?
C7 N4 C10 C11 -164.6(2) . . . . ?
C7 C6 C39 C40 -72.1(3) . . . . ?
C7 C6 C39 C44 109.4(3) . . . . ?
C7 C8 C9 C10 2.4(3) . . . . ?
C8 C9 C10 N4 -4.9(3) . . . . ?
C8 C9 C10 C11 165.0(2) . . . . ?
C9 C10 C11 C12 -173.4(2) . . . . ?
C9 C10 C11 C33 -1.3(3) . . . . ?
C10 N4 C7 C6 174.0(2) . . . . ?
C10 N4 C7 C8 -3.6(2) . . . . ?
C10 C11 C12 N3 -8.1(4) . . . . ?
C10 C11 C12 C13 170.8(2) . . . . ?
C10 C11 C33 C34 116.2(3) . . . . ?
C10 C11 C33 C38 -66.9(3) . . . . ?
C11 C12 C13 C14 179.7(2) . . . . ?
C11 C33 C34 C35 176.4(2) . . . . ?
C11 C33 C38 C37 -176.4(2) . . . . ?
C12 N3 C15 C14 -2.5(2) . . . . ?
C12 N3 C15 C16 170.5(2) . . . . ?
C12 C11 C33 C34 -71.3(3) . . . . ?
C12 C11 C33 C38 105.5(3) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 N3 1.9(3) . . . . ?
C13 C14 C15 C16 -171.4(2) . . . . ?
C14 C15 C16 C17 173.3(2) . . . . ?
C14 C15 C16 C26 -6.1(3) . . . . ?
C15 N3 C12 C11 -178.7(2) . . . . ?
C15 N3 C12 C13 2.3(2) . . . . ?
C15 C16 C17 N2 10.4(3) . . . . ?
C15 C16 C17 C18 -173.8(2) . . . . ?
C15 C16 C26 C27 105.6(3) . . . . ?
C15 C16 C26 C31 -76.5(3) . . . . ?
C16 C17 C18 C19 -175.9(2) . . . . ?
C16 C26 C27 C28 179.8(2) . . . . ?
C16 C26 C31 C30 -179.0(2) . . . . ?
C17 N2 C20 C1 -169.1(2) . . . . ?
C17 N2 C20 C19 3.7(2) . . . . ?
C17 C16 C26 C27 -73.8(3) . . . . ?
C17 C16 C26 C31 104.0(3) . . . . ?
C17 C18 C19 C20 1.8(3) . . . . ?
C18 C19 C20 C1 169.4(2) . . . . ?
C18 C19 C20 N2 -3.6(3) . . . . ?
C20 C1 C2 N1 -6.3(4) . . . . ?
C20 C1 C2 C3 170.8(2) . . . . ?
C20 N2 C17 C16 173.7(2) . . . . ?
C20 N2 C17 C18 -2.6(2) . . . . ?
C21 S C1 C2 75.4(2) . . . . ?
C21 S C1 C20 -99.81(19) . . . . ?
C21 N5 C25 C24 -1.2(4) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 N5 1.9(5) . . . . ?
C25 N5 C21 S 178.01(19) . . . . ?
C25 N5 C21 C22 -0.6(4) . . . . ?
C26 C16 C17 N2 -170.1(2) . . . . ?
C26 C16 C17 C18 5.6(3) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C27 C26 C31 C30 -1.1(4) . . . . ?
C27 C28 C29 C30 -1.4(4) . . . . ?
C27 C28 C29 C32 -179.9(3) . . . . ?
C28 C29 C30 C31 2.1(4) . . . . ?
C29 C30 C31 C26 -0.9(4) . . . . ?
C31 C26 C27 C28 1.9(4) . . . . ?
C32 C29 C30 C31 -179.3(2) . . . . ?
C33 C11 C12 N3 179.6(2) . . . . ?
C33 C11 C12 C13 -1.5(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C33 C38 C37 0.5(4) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C35 C36 C37 C38 -0.5(4) . . . . ?
C36 C37 C38 C33 0.0(4) . . . . ?
C38 C33 C34 C35 -0.5(4) . . . . ?
C39 C6 C7 N4 -166.4(2) . . . . ?
C39 C6 C7 C8 10.9(3) . . . . ?
C39 C40 C41 C42 0.5(5) . . . . ?
C40 C39 C44 C43 -0.3(4) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C40 C41 C42 C45 179.5(3) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C42 C43 C44 C39 0.1(4) . . . . ?
C44 C39 C40 C41 0.0(5) . . . . ?
C45 C42 C43 C44 -179.8(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop oil'
_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_1FusPF6
_database_code_depnum_ccdc_archive 'CCDC 1813003'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;
_audit_creation_date             2017-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H30 N5 Ni S, F6 P'
_chemical_formula_sum            'C45 H30 F6 N5 Ni P S'
_chemical_formula_weight         876.48
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   19.386(3)
_cell_length_b                   20.956(3)
_cell_length_c                   9.2559(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.226(5)
_cell_angle_gamma                90
_cell_volume                     3738.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3141
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.88
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0879 before and 0.0705 after correction. The Ratio of minimum to maximum transmission is 0.7864. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1792
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of pentane and DCM by slow evaporation'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1438
_diffrn_reflns_av_unetI/netI     0.1349
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30651
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_min         3.048
_diffrn_ambient_temperature      150
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'QUAZAR MX multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'high brilliance microfocus sealed tube, Cu'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3492
_reflns_number_total             6587
_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 (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      0.995
_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)+(0.0464P)²+1.2741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C40(H40), C22(H22), C18(H18), C41(H41), C44(H44), C23(H23), C4(H4),
 C3(H3), C24(H24), C43(H43), C27(H27), C9(H9), C8(H8), C14(H14), C28(H28),
 C13(H13), C30(H30), C31(H31), C38(H38), C36(H36), C37(H37), C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C45(H45A,H45B,H45C)
;
_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
Ni Ni 0.22480(3) 0.71237(3) 0.22853(7) 0.0260(2) Uani 1 1 d . . . . .
S S 0.41780(7) 0.74539(6) 0.64361(14) 0.0291(3) Uani 1 1 d . . . . .
P P 0.55723(7) 0.62790(6) 0.30514(15) 0.0305(4) Uani 1 1 d . . . . .
F3 F 0.56739(15) 0.67755(12) 0.1789(3) 0.0379(8) Uani 1 1 d . . . . .
F6 F 0.59376(14) 0.57332(13) 0.2193(3) 0.0392(8) Uani 1 1 d . . . . .
F2 F 0.48369(15) 0.60751(13) 0.2218(3) 0.0486(9) Uani 1 1 d . . . . .
F1 F 0.51983(16) 0.68147(13) 0.3915(3) 0.0451(8) Uani 1 1 d . . . . .
F5 F 0.63043(15) 0.64766(13) 0.3866(3) 0.0470(9) Uani 1 1 d . . . . .
F4 F 0.54649(17) 0.57816(13) 0.4328(3) 0.0498(9) Uani 1 1 d . . . . .
N5 N 0.4304(2) 0.61663(18) 0.6190(4) 0.0251(10) Uani 1 1 d . . . . .
N1 N 0.27124(19) 0.78595(19) 0.3218(4) 0.0270(10) Uani 1 1 d . . . . .
N4 N 0.2903(2) 0.65443(18) 0.3375(4) 0.0255(10) Uani 1 1 d . . . . .
N3 N 0.1754(2) 0.63873(19) 0.1463(4) 0.0283(10) Uani 1 1 d . . . . .
N2 N 0.1628(2) 0.76881(19) 0.1113(4) 0.0289(10) Uani 1 1 d . . . . .
C21 C 0.4500(2) 0.6718(2) 0.6922(5) 0.0230(12) Uani 1 1 d . . . . .
C25 C 0.4582(3) 0.5596(2) 0.6671(5) 0.0309(13) Uani 1 1 d . . . . .
H25 H 0.444234 0.521672 0.615672 0.037 Uiso 1 1 calc R . . . .
C40 C 0.2686(3) 0.4592(2) 0.0581(5) 0.0303(13) Uani 1 1 d . . . . .
H40 H 0.254629 0.487097 -0.020492 0.036 Uiso 1 1 calc R . . . .
C5 C 0.2588(2) 0.8506(2) 0.2930(5) 0.0255(12) Uani 1 1 d . . . . .
C22 C 0.4978(2) 0.6680(2) 0.8152(5) 0.0272(13) Uani 1 1 d . . . . .
H22 H 0.511213 0.705887 0.867161 0.033 Uiso 1 1 calc R . . . .
C18 C 0.3593(2) 0.5674(2) 0.4071(5) 0.0259(13) Uani 1 1 d . . . . .
H18 H 0.379360 0.526053 0.407552 0.031 Uiso 1 1 calc R . . . .
C33 C 0.0083(3) 0.6818(3) -0.0818(6) 0.0336(14) Uani 1 1 d . . . . .
C42 C 0.3031(3) 0.3537(2) 0.1398(6) 0.0317(13) Uani 1 1 d . . . . .
C19 C 0.3799(2) 0.6166(2) 0.4953(5) 0.0226(12) Uani 1 1 d . . . . .
C20 C 0.3399(3) 0.6711(2) 0.4489(5) 0.0227(12) Uani 1 1 d . . . . .
C41 C 0.2846(3) 0.3970(2) 0.0283(6) 0.0329(13) Uani 1 1 d . . . . .
H41 H 0.282934 0.383309 -0.069916 0.039 Uiso 1 1 calc R . . . .
C44 C 0.2914(3) 0.4392(2) 0.3103(5) 0.0330(14) Uani 1 1 d . . . . .
H44 H 0.293877 0.452933 0.408511 0.040 Uiso 1 1 calc R . . . .
C12 C 0.1095(3) 0.6383(2) 0.0716(5) 0.0291(13) Uani 1 1 d . . . . .
C29 C 0.1678(3) 1.0774(3) 0.1824(5) 0.0367(14) Uani 1 1 d . . . . .
C7 C 0.1673(3) 0.8342(3) 0.0949(5) 0.0289(13) Uani 1 1 d . . . . .
C23 C 0.5261(3) 0.6107(2) 0.8634(5) 0.0314(13) Uani 1 1 d . . . . .
H23 H 0.558991 0.608647 0.947112 0.038 Uiso 1 1 calc R . . . .
C4 C 0.3035(3) 0.8889(2) 0.3894(5) 0.0306(13) Uani 1 1 d . . . . .
H4 H 0.305540 0.934203 0.390231 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3426(3) 0.8493(2) 0.4794(5) 0.0296(13) Uani 1 1 d . . . . .
H3 H 0.377095 0.861153 0.555377 0.036 Uiso 1 1 calc R . . . .
C24 C 0.5051(3) 0.5557(2) 0.7862(5) 0.0340(14) Uani 1 1 d . . . . .
H24 H 0.523804 0.515460 0.817186 0.041 Uiso 1 1 calc R . . . .
C15 C 0.1938(3) 0.5751(2) 0.1619(5) 0.0276(12) Uani 1 1 d . . . . .
C26 C 0.1959(3) 0.9452(2) 0.1796(5) 0.0314(13) Uani 1 1 d . . . . .
C43 C 0.3069(3) 0.3762(2) 0.2803(6) 0.0353(14) Uani 1 1 d . . . . .
H43 H 0.320300 0.347902 0.358554 0.042 Uiso 1 1 calc R . . . .
C17 C 0.3016(2) 0.5900(2) 0.3136(5) 0.0229(12) Uani 1 1 d . . . . .
C6 C 0.2097(3) 0.8748(2) 0.1860(5) 0.0272(12) Uani 1 1 d . . . . .
C27 C 0.1313(3) 0.9686(3) 0.2043(6) 0.0408(15) Uani 1 1 d . . . . .
H27 H 0.095327 0.939451 0.220165 0.049 Uiso 1 1 calc R . . . .
C39 C 0.2723(3) 0.4828(2) 0.1995(5) 0.0260(12) Uani 1 1 d . . . . .
C2 C 0.3217(2) 0.7860(2) 0.4378(5) 0.0255(12) Uani 1 1 d . . . . .
C11 C 0.0767(3) 0.6910(3) 0.0073(5) 0.0325(13) Uani 1 1 d . . . . .
C9 C 0.0780(3) 0.8056(3) -0.0653(6) 0.0364(14) Uani 1 1 d . . . . .
H9 H 0.039649 0.805778 -0.138628 0.044 Uiso 1 1 calc R . . . .
C8 C 0.1165(3) 0.8563(3) -0.0179(5) 0.0368(14) Uani 1 1 d . . . . .
H8 H 0.111130 0.898788 -0.052835 0.044 Uiso 1 1 calc R . . . .
C1 C 0.3531(3) 0.7318(2) 0.5009(5) 0.0267(13) Uani 1 1 d . . . . .
C10 C 0.1055(3) 0.7516(3) 0.0155(5) 0.0319(13) Uani 1 1 d . . . . .
C14 C 0.1360(3) 0.5350(3) 0.1049(6) 0.0383(15) Uani 1 1 d . . . . .
H14 H 0.134532 0.489703 0.105439 0.046 Uiso 1 1 calc R . . . .
C28 C 0.1180(3) 1.0339(3) 0.2064(6) 0.0458(16) Uani 1 1 d . . . . .
H28 H 0.073366 1.048462 0.224913 0.055 Uiso 1 1 calc R . . . .
C13 C 0.0850(3) 0.5744(3) 0.0515(6) 0.0404(15) Uani 1 1 d . . . . .
H13 H 0.040461 0.561926 0.007854 0.048 Uiso 1 1 calc R . . . .
C32 C 0.1548(3) 1.1487(2) 0.1884(6) 0.0536(18) Uani 1 1 d . . . . .
H32A H 0.104787 1.156613 0.184579 0.080 Uiso 1 1 calc GR . . . .
H32B H 0.172902 1.169492 0.105550 0.080 Uiso 1 1 calc GR . . . .
H32C H 0.178215 1.166060 0.279126 0.080 Uiso 1 1 calc GR . . . .
C30 C 0.2322(3) 1.0544(3) 0.1597(5) 0.0369(14) Uani 1 1 d . . . . .
H30 H 0.268071 1.083826 0.144785 0.044 Uiso 1 1 calc R . . . .
C45 C 0.3191(3) 0.2847(2) 0.1069(6) 0.0469(16) Uani 1 1 d . . . . .
H45A H 0.275827 0.260107 0.095332 0.070 Uiso 1 1 calc GR . . . .
H45B H 0.350288 0.266898 0.187224 0.070 Uiso 1 1 calc GR . . . .
H45C H 0.341374 0.282516 0.016976 0.070 Uiso 1 1 calc GR . . . .
C31 C 0.2465(3) 0.9894(2) 0.1580(5) 0.0351(14) Uani 1 1 d . . . . .
H31 H 0.291562 0.975264 0.141801 0.042 Uiso 1 1 calc R . . . .
C16 C 0.2560(3) 0.5507(2) 0.2254(5) 0.0266(12) Uani 1 1 d . . . . .
C38 C 0.0045(3) 0.6707(3) -0.2285(6) 0.0561(18) Uani 1 1 d . . . . .
H38 H 0.045690 0.670570 -0.275464 0.067 Uiso 1 1 calc R . . . .
C36 C -0.1176(3) 0.6594(3) -0.2460(8) 0.0598(19) Uani 1 1 d . . . . .
H36 H -0.160425 0.650486 -0.302202 0.072 Uiso 1 1 calc R . . . .
C37 C -0.0586(4) 0.6597(4) -0.3084(7) 0.072(2) Uani 1 1 d . . . . .
H37 H -0.060228 0.652243 -0.409983 0.087 Uiso 1 1 calc R . . . .
C34 C -0.0528(3) 0.6825(3) -0.0203(7) 0.068(2) Uani 1 1 d . . . . .
H34 H -0.052038 0.690494 0.080877 0.082 Uiso 1 1 calc R . . . .
C35 C -0.1159(3) 0.6718(4) -0.1028(8) 0.077(2) Uani 1 1 d . . . . .
H35 H -0.157845 0.673175 -0.058378 0.093 Uiso 1 1 calc 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
Ni N1 1.940(4) . ?
Ni N4 1.956(4) . ?
Ni N3 1.929(4) . ?
Ni N2 1.934(4) . ?
S C21 1.705(5) . ?
S C1 1.744(5) . ?
P F3 1.592(3) . ?
P F6 1.601(3) . ?
P F2 1.604(3) . ?
P F1 1.597(3) . ?
P F5 1.588(3) . ?
P F4 1.606(3) . ?
N5 C21 1.373(6) . ?
N5 C25 1.366(6) . ?
N5 C19 1.423(5) . ?
N1 C5 1.396(6) . ?
N1 C2 1.371(5) . ?
N4 C20 1.377(6) . ?
N4 C17 1.390(6) . ?
N3 C12 1.384(6) . ?
N3 C15 1.385(6) . ?
N2 C7 1.383(6) . ?
N2 C10 1.391(6) . ?
C21 C22 1.389(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.354(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(6) . ?
C40 C39 1.393(6) . ?
C5 C4 1.423(6) . ?
C5 C6 1.394(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.349(6) . ?
C18 C17 1.419(6) . ?
C33 C11 1.497(7) . ?
C33 C38 1.371(7) . ?
C33 C34 1.370(7) . ?
C42 C41 1.391(6) . ?
C42 C43 1.377(7) . ?
C42 C45 1.517(6) . ?
C19 C20 1.421(6) . ?
C20 C1 1.374(6) . ?
C41 H41 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.389(7) . ?
C44 C39 1.392(6) . ?
C12 C11 1.378(7) . ?
C12 C13 1.426(7) . ?
C29 C28 1.364(7) . ?
C29 C32 1.517(7) . ?
C29 C30 1.376(7) . ?
C7 C6 1.400(6) . ?
C7 C8 1.432(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.348(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.427(6) . ?
C24 H24 0.9500 . ?
C15 C14 1.453(7) . ?
C15 C16 1.380(7) . ?
C26 C6 1.500(7) . ?
C26 C27 1.387(7) . ?
C26 C31 1.378(7) . ?
C43 H43 0.9500 . ?
C17 C16 1.403(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(7) . ?
C39 C16 1.484(6) . ?
C2 C1 1.388(6) . ?
C11 C10 1.384(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.344(7) . ?
C9 C10 1.429(7) . ?
C8 H8 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.339(7) . ?
C28 H28 0.9500 . ?
C13 H13 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.391(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C31 H31 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.379(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.335(8) . ?
C36 C35 1.348(8) . ?
C37 H37 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.388(8) . ?
C35 H35 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
N1 Ni N4 91.15(16) . . ?
N3 Ni N1 176.39(17) . . ?
N3 Ni N4 88.51(17) . . ?
N3 Ni N2 90.90(17) . . ?
N2 Ni N1 89.65(16) . . ?
N2 Ni N4 176.78(17) . . ?
C21 S C1 105.4(2) . . ?
F3 P F6 90.37(16) . . ?
F3 P F2 89.74(16) . . ?
F3 P F1 90.39(16) . . ?
F3 P F4 179.5(2) . . ?
F6 P F2 89.38(16) . . ?
F6 P F4 90.07(16) . . ?
F2 P F4 90.09(17) . . ?
F1 P F6 179.01(19) . . ?
F1 P F2 89.99(17) . . ?
F1 P F4 89.17(16) . . ?
F5 P F3 90.14(16) . . ?
F5 P F6 90.07(17) . . ?
F5 P F2 179.4(2) . . ?
F5 P F1 90.57(17) . . ?
F5 P F4 90.03(17) . . ?
C21 N5 C19 121.8(4) . . ?
C25 N5 C21 119.9(4) . . ?
C25 N5 C19 118.3(4) . . ?
C5 N1 Ni 128.6(3) . . ?
C2 N1 Ni 127.3(3) . . ?
C2 N1 C5 104.0(4) . . ?
C20 N4 Ni 126.2(3) . . ?
C20 N4 C17 104.9(4) . . ?
C17 N4 Ni 128.7(3) . . ?
C12 N3 Ni 126.5(3) . . ?
C12 N3 C15 105.1(4) . . ?
C15 N3 Ni 128.1(3) . . ?
C7 N2 Ni 128.7(3) . . ?
C7 N2 C10 104.0(4) . . ?
C10 N2 Ni 127.1(3) . . ?
N5 C21 S 123.9(4) . . ?
N5 C21 C22 118.7(4) . . ?
C22 C21 S 117.4(4) . . ?
N5 C25 H25 119.2 . . ?
C24 C25 N5 121.6(5) . . ?
C24 C25 H25 119.2 . . ?
C41 C40 H40 118.8 . . ?
C41 C40 C39 122.4(5) . . ?
C39 C40 H40 118.8 . . ?
N1 C5 C4 110.3(4) . . ?
C6 C5 N1 125.4(4) . . ?
C6 C5 C4 124.2(5) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 H22 119.2 . . ?
C19 C18 H18 127.0 . . ?
C19 C18 C17 106.1(4) . . ?
C17 C18 H18 127.0 . . ?
C38 C33 C11 121.1(5) . . ?
C34 C33 C11 121.7(5) . . ?
C34 C33 C38 117.2(5) . . ?
C41 C42 C45 120.9(5) . . ?
C43 C42 C41 117.5(5) . . ?
C43 C42 C45 121.6(5) . . ?
C18 C19 N5 128.3(4) . . ?
C18 C19 C20 108.4(4) . . ?
C20 C19 N5 123.3(4) . . ?
N4 C20 C19 109.7(4) . . ?
C1 C20 N4 125.9(4) . . ?
C1 C20 C19 124.3(4) . . ?
C40 C41 C42 120.9(5) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C39 121.5(5) . . ?
C39 C44 H44 119.3 . . ?
N3 C12 C13 110.3(4) . . ?
C11 C12 N3 124.6(5) . . ?
C11 C12 C13 124.5(5) . . ?
C28 C29 C32 121.9(5) . . ?
C28 C29 C30 117.4(5) . . ?
C30 C29 C32 120.6(6) . . ?
N2 C7 C6 125.2(4) . . ?
N2 C7 C8 110.7(4) . . ?
C6 C7 C8 123.7(5) . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.2(5) . . ?
C24 C23 H23 120.9 . . ?
C5 C4 H4 126.2 . . ?
C3 C4 C5 107.6(4) . . ?
C3 C4 H4 126.2 . . ?
C4 C3 H3 126.8 . . ?
C4 C3 C2 106.4(4) . . ?
C2 C3 H3 126.8 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
N3 C15 C14 109.7(4) . . ?
C16 C15 N3 127.2(4) . . ?
C16 C15 C14 123.0(5) . . ?
C27 C26 C6 120.0(5) . . ?
C31 C26 C6 122.7(5) . . ?
C31 C26 C27 117.2(5) . . ?
C42 C43 C44 121.5(5) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
N4 C17 C18 110.7(4) . . ?
N4 C17 C16 124.2(4) . . ?
C16 C17 C18 124.4(4) . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 C26 119.4(4) . . ?
C7 C6 C26 119.0(4) . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(5) . . ?
C28 C27 H27 119.3 . . ?
C40 C39 C16 120.1(4) . . ?
C44 C39 C40 116.2(5) . . ?
C44 C39 C16 123.6(4) . . ?
N1 C2 C3 111.7(4) . . ?
N1 C2 C1 124.9(5) . . ?
C1 C2 C3 123.2(4) . . ?
C12 C11 C33 118.3(5) . . ?
C12 C11 C10 123.2(5) . . ?
C10 C11 C33 118.5(5) . . ?
C8 C9 H9 126.5 . . ?
C8 C9 C10 107.0(5) . . ?
C10 C9 H9 126.5 . . ?
C7 C8 H8 126.3 . . ?
C9 C8 C7 107.3(5) . . ?
C9 C8 H8 126.3 . . ?
C20 C1 S 120.5(4) . . ?
C20 C1 C2 123.7(5) . . ?
C2 C1 S 115.6(4) . . ?
N2 C10 C9 110.8(5) . . ?
C11 C10 N2 124.2(5) . . ?
C11 C10 C9 124.9(5) . . ?
C15 C14 H14 126.7 . . ?
C13 C14 C15 106.7(5) . . ?
C13 C14 H14 126.7 . . ?
C29 C28 C27 121.3(5) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C12 C13 H13 126.0 . . ?
C14 C13 C12 108.0(5) . . ?
C14 C13 H13 126.0 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 122.0(5) . . ?
C31 C30 H30 119.0 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C26 C31 C30 120.7(5) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 C39 118.5(4) . . ?
C17 C16 C39 121.7(4) . . ?
C33 C38 H38 119.7 . . ?
C33 C38 C37 120.6(6) . . ?
C37 C38 H38 119.7 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.7(6) . . ?
C35 C36 H36 120.2 . . ?
C38 C37 H37 119.3 . . ?
C36 C37 C38 121.3(6) . . ?
C36 C37 H37 119.3 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.4(6) . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop with oil'
_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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1557314'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;
_audit_creation_date             2017-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H27 N5 Ni S'
_chemical_formula_sum            'C39 H27 N5 Ni S'
_chemical_formula_weight         656.42
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9758(9)
_cell_length_b                   12.6253(10)
_cell_length_c                   23.0050(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.015(2)
_cell_angle_gamma                90
_cell_volume                     3183.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0882 before and 0.0726 after correction. The Ratio of minimum to maximum transmission is 0.8028. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by slow evaporation'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54545
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.592
_diffrn_reflns_theta_min         2.976
_diffrn_ambient_temperature      100
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'κ-geometry diffractometer triump Mo'
_diffrn_measurement_device_type  'Bruker D8 Venture triumph Mo'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5506
_reflns_number_total             7337
_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       'APEX2 (Bruker, 2014)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.049
_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)+(0.0325P)²+7.9618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1249
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C9(H9), C11(H11), C31(H31), C27(H27), C8(H8), C28(H28),
 C18(H18), C30(H30), C37(H37), C19(H19), C34(H34), C38(H38), C22(H22), C35(H35),
  C4(H4), C3(H3), C23(H23), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C32(H32A,H32B,H32C)
;
_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
Ni Ni 0.42217(4) 0.38702(3) 0.55873(2) 0.01719(11) Uani 1 1 d . . . . .
S S 0.58782(8) 0.36939(7) 0.77239(3) 0.02768(19) Uani 1 1 d . . . . .
N2 N 0.4742(2) 0.32719(18) 0.48610(10) 0.0164(5) Uani 1 1 d . . . . .
N1 N 0.5375(2) 0.29406(19) 0.60129(11) 0.0194(5) Uani 1 1 d . . . . .
N4 N 0.3701(2) 0.44556(19) 0.63139(11) 0.0197(5) Uani 1 1 d . . . . .
N3 N 0.3068(2) 0.48028(18) 0.51614(10) 0.0174(5) Uani 1 1 d . . . . .
C12 C 0.3012(3) 0.4993(2) 0.45688(13) 0.0184(6) Uani 1 1 d . . . . .
C10 C 0.4426(3) 0.3620(2) 0.43029(13) 0.0190(6) Uani 1 1 d . . . . .
C15 C 0.2216(3) 0.5487(2) 0.53780(13) 0.0185(6) Uani 1 1 d . . . . .
C5 C 0.6054(3) 0.2114(2) 0.58007(13) 0.0207(6) Uani 1 1 d . . . . .
C14 C 0.1634(3) 0.6099(2) 0.49137(13) 0.0212(6) Uani 1 1 d . . . . .
H14 H 0.1013 0.6616 0.4950 0.025 Uiso 1 1 calc R . . . .
C6 C 0.6072(3) 0.1808(2) 0.52199(13) 0.0184(6) Uani 1 1 d . . . . .
C7 C 0.5470(3) 0.2390(2) 0.47786(13) 0.0182(6) Uani 1 1 d . . . . .
C13 C 0.2139(3) 0.5797(2) 0.44177(13) 0.0210(6) Uani 1 1 d . . . . .
H13 H 0.1949 0.6070 0.4039 0.025 Uiso 1 1 calc R . . . .
C9 C 0.4943(3) 0.2962(2) 0.38765(13) 0.0218(6) Uani 1 1 d . . . . .
H9 H 0.4864 0.3049 0.3466 0.026 Uiso 1 1 calc R . . . .
C11 C 0.3658(3) 0.4457(2) 0.41677(13) 0.0196(6) Uani 1 1 d . . . . .
H11 H 0.3570 0.4677 0.3773 0.024 Uiso 1 1 calc R . . . .
C33 C 0.1093(3) 0.6432(2) 0.61320(13) 0.0207(6) Uani 1 1 d . . . . .
C20 C 0.4226(3) 0.4294(2) 0.68661(13) 0.0210(6) Uani 1 1 d . . . . .
C17 C 0.2699(3) 0.5110(2) 0.63986(13) 0.0219(6) Uani 1 1 d . . . . .
C16 C 0.1994(3) 0.5616(2) 0.59667(13) 0.0196(6) Uani 1 1 d . . . . .
C26 C 0.6832(3) 0.0881(2) 0.50608(13) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.5779(3) 0.3034(2) 0.65912(13) 0.0213(6) Uani 1 1 d . . . . .
C1 C 0.5263(3) 0.3695(2) 0.69929(13) 0.0217(6) Uani 1 1 d . . . . .
C31 C 0.7854(3) 0.1003(2) 0.47337(14) 0.0233(7) Uani 1 1 d . . . . .
H31 H 0.8080 0.1692 0.4612 0.028 Uiso 1 1 calc R . . . .
C27 C 0.6532(3) -0.0143(2) 0.52343(15) 0.0243(7) Uani 1 1 d . . . . .
H27 H 0.5846 -0.0248 0.5463 0.029 Uiso 1 1 calc R . . . .
C8 C 0.5568(3) 0.2189(2) 0.41700(13) 0.0217(6) Uani 1 1 d . . . . .
H8 H 0.5992 0.1618 0.4003 0.026 Uiso 1 1 calc R . . . .
C28 C 0.7225(3) -0.1015(2) 0.50772(15) 0.0260(7) Uani 1 1 d . . . . .
H28 H 0.6996 -0.1705 0.5195 0.031 Uiso 1 1 calc R . . . .
C18 C 0.2577(3) 0.5281(3) 0.70116(14) 0.0249(7) Uani 1 1 d . . . . .
H18 H 0.1940 0.5660 0.7183 0.030 Uiso 1 1 calc R . . . .
C30 C 0.8550(3) 0.0134(3) 0.45820(14) 0.0266(7) Uani 1 1 d . . . . .
H30 H 0.9245 0.0238 0.4359 0.032 Uiso 1 1 calc R . . . .
C37 C -0.0941(3) 0.7180(3) 0.60900(15) 0.0287(7) Uani 1 1 d . . . . .
H37 H -0.1772 0.7135 0.5954 0.034 Uiso 1 1 calc R . . . .
C19 C 0.3527(3) 0.4808(3) 0.72966(14) 0.0263(7) Uani 1 1 d . . . . .
H19 H 0.3704 0.4812 0.7705 0.032 Uiso 1 1 calc R . . . .
C34 C 0.1480(3) 0.7297(2) 0.64768(14) 0.0239(7) Uani 1 1 d . . . . .
H34 H 0.2310 0.7343 0.6614 0.029 Uiso 1 1 calc R . . . .
C38 C -0.0132(3) 0.6382(3) 0.59450(14) 0.0254(7) Uani 1 1 d . . . . .
H38 H -0.0421 0.5799 0.5716 0.031 Uiso 1 1 calc R . . . .
N5 N 0.7031(4) 0.5397(3) 0.73418(14) 0.0532(10) Uani 1 1 d . . . . .
C36 C -0.0554(3) 0.8043(3) 0.64314(14) 0.0272(7) Uani 1 1 d . . . . .
C29 C 0.8244(3) -0.0887(2) 0.47518(15) 0.0266(7) Uani 1 1 d . . . . .
C21 C 0.6480(3) 0.5003(3) 0.77890(14) 0.0273(7) Uani 1 1 d . . . . .
C22 C 0.6363(3) 0.5543(3) 0.83077(15) 0.0315(8) Uani 1 1 d . . . . .
H22 H 0.5937 0.5237 0.8615 0.038 Uiso 1 1 calc R . . . .
C35 C 0.0668(3) 0.8087(3) 0.66209(14) 0.0273(7) Uani 1 1 d . . . . .
H35 H 0.0953 0.8668 0.6853 0.033 Uiso 1 1 calc R . . . .
C4 C 0.6873(3) 0.1694(2) 0.62512(14) 0.0249(7) Uani 1 1 d . . . . .
H4 H 0.7416 0.1115 0.6216 0.030 Uiso 1 1 calc R . . . .
C3 C 0.6725(3) 0.2275(3) 0.67328(15) 0.0274(7) Uani 1 1 d . . . . .
H3 H 0.7163 0.2198 0.7098 0.033 Uiso 1 1 calc R . . . .
C23 C 0.6884(4) 0.6542(3) 0.83681(17) 0.0364(9) Uani 1 1 d . . . . .
H23 H 0.6839 0.6925 0.8722 0.044 Uiso 1 1 calc R . . . .
C39 C -0.1434(4) 0.8911(3) 0.65792(18) 0.0412(9) Uani 1 1 d . . . . .
H39A H -0.1324 0.9520 0.6323 0.062 Uiso 1 1 calc GR . . . .
H39B H -0.1276 0.9127 0.6985 0.062 Uiso 1 1 calc GR . . . .
H39C H -0.2273 0.8649 0.6525 0.062 Uiso 1 1 calc GR . . . .
C32 C 0.9012(3) -0.1821(3) 0.45851(17) 0.0351(8) Uani 1 1 d . . . . .
H32A H 0.9751 -0.1852 0.4843 0.053 Uiso 1 1 calc GR . . . .
H32B H 0.9239 -0.1741 0.4181 0.053 Uiso 1 1 calc GR . . . .
H32C H 0.8543 -0.2476 0.4624 0.053 Uiso 1 1 calc GR . . . .
C24 C 0.7456(4) 0.6962(3) 0.79145(18) 0.0484(11) Uani 1 1 d . . . . .
H24 H 0.7817 0.7645 0.7943 0.058 Uiso 1 1 calc R . . . .
C25 C 0.7503(5) 0.6373(4) 0.74085(19) 0.0653(15) Uani 1 1 d . . . . .
H25 H 0.7893 0.6677 0.7089 0.078 Uiso 1 1 calc 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
Ni N2 1.947(2) . ?
Ni N1 1.951(2) . ?
Ni N4 1.941(3) . ?
Ni N3 1.955(2) . ?
S C1 1.779(3) . ?
S C21 1.784(4) . ?
N2 C10 1.384(4) . ?
N2 C7 1.389(4) . ?
N1 C5 1.386(4) . ?
N1 C2 1.385(4) . ?
N4 C20 1.382(4) . ?
N4 C17 1.398(4) . ?
N3 C12 1.383(4) . ?
N3 C15 1.385(4) . ?
C12 C13 1.426(4) . ?
C12 C11 1.371(4) . ?
C10 C9 1.426(4) . ?
C10 C11 1.378(4) . ?
C15 C14 1.440(4) . ?
C15 C16 1.398(4) . ?
C5 C6 1.392(4) . ?
C5 C4 1.437(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.350(4) . ?
C6 C7 1.391(4) . ?
C6 C26 1.495(4) . ?
C7 C8 1.432(4) . ?
C13 H13 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.353(4) . ?
C11 H11 0.9500 . ?
C33 C16 1.491(4) . ?
C33 C34 1.402(4) . ?
C33 C38 1.392(4) . ?
C20 C1 1.384(4) . ?
C20 C19 1.439(4) . ?
C17 C16 1.383(4) . ?
C17 C18 1.440(4) . ?
C26 C31 1.392(4) . ?
C26 C27 1.397(4) . ?
C2 C1 1.388(4) . ?
C2 C3 1.438(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.393(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(4) . ?
C8 H8 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.342(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.393(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(4) . ?
C37 C36 1.396(5) . ?
C19 H19 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.390(4) . ?
C38 H38 0.9500 . ?
N5 C21 1.318(5) . ?
N5 C25 1.342(6) . ?
C36 C35 1.389(5) . ?
C36 C39 1.511(5) . ?
C29 C32 1.511(4) . ?
C21 C22 1.386(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(5) . ?
C35 H35 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.346(4) . ?
C3 H3 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.354(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.385(6) . ?
C25 H25 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
N2 Ni N1 89.17(10) . . ?
N2 Ni N3 90.86(10) . . ?
N1 Ni N3 179.94(13) . . ?
N4 Ni N2 179.56(10) . . ?
N4 Ni N1 90.55(10) . . ?
N4 Ni N3 89.42(10) . . ?
C1 S C21 101.48(15) . . ?
C10 N2 Ni 127.1(2) . . ?
C10 N2 C7 104.2(2) . . ?
C7 N2 Ni 128.7(2) . . ?
C5 N1 Ni 128.5(2) . . ?
C2 N1 Ni 126.7(2) . . ?
C2 N1 C5 104.5(2) . . ?
C20 N4 Ni 127.4(2) . . ?
C20 N4 C17 104.6(2) . . ?
C17 N4 Ni 127.9(2) . . ?
C12 N3 Ni 126.4(2) . . ?
C12 N3 C15 104.5(2) . . ?
C15 N3 Ni 128.9(2) . . ?
N3 C12 C13 111.0(3) . . ?
C11 C12 N3 125.5(3) . . ?
C11 C12 C13 123.5(3) . . ?
N2 C10 C9 111.3(3) . . ?
C11 C10 N2 125.0(3) . . ?
C11 C10 C9 123.6(3) . . ?
N3 C15 C14 110.4(3) . . ?
N3 C15 C16 125.2(3) . . ?
C16 C15 C14 124.3(3) . . ?
N1 C5 C6 125.6(3) . . ?
N1 C5 C4 110.6(3) . . ?
C6 C5 C4 123.4(3) . . ?
C15 C14 H14 126.6 . . ?
C13 C14 C15 106.8(3) . . ?
C13 C14 H14 126.6 . . ?
C5 C6 C26 119.2(3) . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 C26 119.0(3) . . ?
N2 C7 C6 125.3(3) . . ?
N2 C7 C8 110.4(3) . . ?
C6 C7 C8 124.2(3) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 C12 107.2(3) . . ?
C14 C13 H13 126.4 . . ?
C10 C9 H9 126.7 . . ?
C8 C9 C10 106.7(3) . . ?
C8 C9 H9 126.7 . . ?
C12 C11 C10 124.0(3) . . ?
C12 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
C34 C33 C16 119.8(3) . . ?
C38 C33 C16 122.2(3) . . ?
C38 C33 C34 118.0(3) . . ?
N4 C20 C1 124.9(3) . . ?
N4 C20 C19 110.7(3) . . ?
C1 C20 C19 124.3(3) . . ?
N4 C17 C18 109.9(3) . . ?
C16 C17 N4 126.0(3) . . ?
C16 C17 C18 123.9(3) . . ?
C15 C16 C33 118.6(3) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 C33 119.3(3) . . ?
C31 C26 C6 121.4(3) . . ?
C31 C26 C27 117.8(3) . . ?
C27 C26 C6 120.8(3) . . ?
N1 C2 C1 124.7(3) . . ?
N1 C2 C3 110.6(3) . . ?
C1 C2 C3 124.4(3) . . ?
C20 C1 S 117.8(2) . . ?
C20 C1 C2 123.2(3) . . ?
C2 C1 S 118.7(2) . . ?
C26 C31 H31 119.5 . . ?
C26 C31 C30 121.1(3) . . ?
C30 C31 H31 119.5 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C7 C8 H8 126.3 . . ?
C9 C8 C7 107.3(3) . . ?
C9 C8 H8 126.3 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C17 C18 H18 126.2 . . ?
C19 C18 C17 107.6(3) . . ?
C19 C18 H18 126.2 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C38 C37 H37 119.3 . . ?
C38 C37 C36 121.3(3) . . ?
C36 C37 H37 119.3 . . ?
C20 C19 H19 126.5 . . ?
C18 C19 C20 107.0(3) . . ?
C18 C19 H19 126.5 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C38 C37 120.7(3) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C21 N5 C25 116.5(4) . . ?
C37 C36 C39 120.9(3) . . ?
C35 C36 C37 117.9(3) . . ?
C35 C36 C39 121.2(3) . . ?
C28 C29 C30 118.2(3) . . ?
C28 C29 C32 121.5(3) . . ?
C30 C29 C32 120.3(3) . . ?
N5 C21 S 117.8(3) . . ?
N5 C21 C22 123.6(3) . . ?
C22 C21 S 118.5(3) . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.5(3) . . ?
C23 C22 H22 120.8 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 H35 119.4 . . ?
C5 C4 H4 126.4 . . ?
C3 C4 C5 107.1(3) . . ?
C3 C4 H4 126.4 . . ?
C2 C3 H3 126.5 . . ?
C4 C3 C2 107.1(3) . . ?
C4 C3 H3 126.5 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 118.9(4) . . ?
C24 C23 H23 120.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.5(4) . . ?
C25 C24 H24 120.8 . . ?
N5 C25 C24 123.9(4) . . ?
N5 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
