# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2192546'
loop_
_audit_author_name
_audit_author_address
chenzhenbang
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H22 N2 O2'
_chemical_formula_sum            'C16 H22 N2 O2'
_chemical_formula_weight         274.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   8.7602(4)
_cell_length_b                   9.7822(4)
_cell_length_c                   10.3505(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.580(2)
_cell_angle_gamma                90
_cell_volume                     806.60(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5694
_cell_measurement_theta_min      4.70
_cell_measurement_theta_max      68.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.597
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5876
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11696
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.698
_diffrn_reflns_theta_max         68.353
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             2932
_reflns_number_gt                2585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.971

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+0.0688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1073 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.21(18)
_chemical_absolute_configuration AD
_refine_ls_number_reflns         2932
_refine_ls_number_parameters     186
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_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_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
O1 O 1.0175(2) 0.4216(2) 0.6664(2) 0.0418(5) Uani 1 1 d . . . . .
C1 C 0.6364(3) 0.4915(2) 0.6780(2) 0.0277(5) Uani 1 1 d . . . . .
N1 N 0.7694(3) 0.4032(2) 0.6916(2) 0.0309(5) Uani 1 1 d . . . . .
O2 O 0.6777(3) 0.5172(2) 0.3827(2) 0.0478(5) Uani 1 1 d . . . . .
C2 C 0.4869(3) 0.4589(3) 0.6857(3) 0.0345(6) Uani 1 1 d . . . . .
H2 H 0.462894 0.367981 0.703722 0.041 Uiso 1 1 calc R U . . .
N2 N 0.7607(2) 0.6836(2) 0.2726(2) 0.0307(5) Uani 1 1 d . . . . .
H2A H 0.816443 0.761053 0.286774 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5600(3) 0.7279(3) 0.6334(3) 0.0339(6) Uani 1 1 d . . . . .
H5 H 0.584307 0.818971 0.616111 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4084(3) 0.6964(3) 0.6411(3) 0.0386(6) Uani 1 1 d . . . . .
H4 H 0.328970 0.766857 0.629120 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3730(3) 0.5645(3) 0.6660(3) 0.0392(6) Uani 1 1 d . . . . .
H3 H 0.268628 0.545198 0.669800 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6737(3) 0.6240(3) 0.6513(2) 0.0282(5) Uani 1 1 d . . . . .
C8 C 0.8901(3) 0.4725(3) 0.6683(3) 0.0307(6) Uani 1 1 d . . . . .
C7 C 0.8486(3) 0.6245(3) 0.6555(3) 0.0296(5) Uani 1 1 d . . . . .
C9 C 0.8652(3) 0.6897(3) 0.5278(3) 0.0319(5) Uani 1 1 d . . . . .
H9A H 0.832948 0.787238 0.522519 0.038 Uiso 1 1 calc R U . . .
H9B H 0.984334 0.685820 0.542750 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7584(3) 0.6215(3) 0.3874(3) 0.0315(5) Uani 1 1 d . . . . .
C11 C 0.6784(3) 0.6340(3) 0.1247(3) 0.0353(6) Uani 1 1 d . . . . .
C12 C 0.4892(4) 0.6217(4) 0.0775(3) 0.0505(8) Uani 1 1 d . . . . .
H12A H 0.437458 0.586747 -0.020052 0.076 Uiso 1 1 calc R U . . .
H12B H 0.442459 0.711842 0.081273 0.076 Uiso 1 1 calc R U . . .
H12C H 0.466247 0.558672 0.140783 0.076 Uiso 1 1 calc R U . . .
C13 C 0.7530(5) 0.4976(4) 0.1106(4) 0.0577(9) Uani 1 1 d . . . . .
H13A H 0.702940 0.468607 0.010947 0.087 Uiso 1 1 calc R U . . .
H13B H 0.729641 0.429036 0.168956 0.087 Uiso 1 1 calc R U . . .
H13C H 0.874686 0.507336 0.142773 0.087 Uiso 1 1 calc R U . . .
C14 C 0.7122(4) 0.7412(4) 0.0331(3) 0.0501(8) Uani 1 1 d . . . . .
H14A H 0.662709 0.711415 -0.066315 0.075 Uiso 1 1 calc R U . . .
H14B H 0.833578 0.752733 0.065152 0.075 Uiso 1 1 calc R U . . .
H14C H 0.661987 0.828367 0.041541 0.075 Uiso 1 1 calc R U . . .
C15 C 0.7746(3) 0.2578(3) 0.7220(3) 0.0386(6) Uani 1 1 d . . . . .
H15A H 0.667324 0.215869 0.660348 0.058 Uiso 1 1 calc R U . . .
H15B H 0.794631 0.244554 0.821657 0.058 Uiso 1 1 calc R U . . .
H15C H 0.865461 0.215021 0.704626 0.058 Uiso 1 1 calc R U . . .
C16 C 0.9731(3) 0.6924(3) 0.7931(3) 0.0388(6) Uani 1 1 d . . . . .
H16A H 1.087288 0.683707 0.799180 0.058 Uiso 1 1 calc R U . . .
H16B H 0.966341 0.647352 0.875174 0.058 Uiso 1 1 calc R U . . .
H16C H 0.944822 0.789388 0.792689 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.229(3) . ?
C1 C2 1.382(3) . ?
C1 C6 1.392(4) . ?
C1 N1 1.409(3) . ?
N1 C8 1.360(3) . ?
N1 C15 1.453(3) . ?
O2 C10 1.231(3) . ?
C2 C3 1.392(4) . ?
N2 C10 1.343(3) . ?
N2 C11 1.477(3) . ?
C5 C6 1.381(4) . ?
C5 C4 1.398(4) . ?
C4 C3 1.376(4) . ?
C6 C7 1.515(3) . ?
C8 C7 1.524(4) . ?
C7 C9 1.528(3) . ?
C7 C16 1.539(3) . ?
C9 C10 1.517(4) . ?
C11 C13 1.519(4) . ?
C11 C14 1.523(4) . ?
C11 C12 1.525(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 122.1(2) . . ?
C2 C1 N1 128.0(2) . . ?
C6 C1 N1 109.8(2) . . ?
C8 N1 C1 110.37(19) . . ?
C8 N1 C15 124.7(2) . . ?
C1 N1 C15 124.9(2) . . ?
C1 C2 C3 117.4(2) . . ?
C10 N2 C11 126.0(2) . . ?
C6 C5 C4 118.7(2) . . ?
C3 C4 C5 120.7(3) . . ?
C4 C3 C2 121.3(2) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 131.8(2) . . ?
C1 C6 C7 108.4(2) . . ?
O1 C8 N1 125.4(2) . . ?
O1 C8 C7 125.4(2) . . ?
N1 C8 C7 109.1(2) . . ?
C6 C7 C8 101.6(2) . . ?
C6 C7 C9 115.9(2) . . ?
C8 C7 C9 112.2(2) . . ?
C6 C7 C16 110.3(2) . . ?
C8 C7 C16 106.8(2) . . ?
C9 C7 C16 109.5(2) . . ?
C10 C9 C7 113.7(2) . . ?
O2 C10 N2 124.1(2) . . ?
O2 C10 C9 121.2(2) . . ?
N2 C10 C9 114.7(2) . . ?
N2 C11 C13 110.1(2) . . ?
N2 C11 C14 106.3(2) . . ?
C13 C11 C14 110.0(2) . . ?
N2 C11 C12 110.8(2) . . ?
C13 C11 C12 110.7(3) . . ?
C14 C11 C12 108.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C8 176.0(2) . . . . ?
C6 C1 N1 C8 -2.8(3) . . . . ?
C2 C1 N1 C15 -2.3(4) . . . . ?
C6 C1 N1 C15 179.0(2) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
N1 C1 C2 C3 -178.8(2) . . . . ?
C6 C5 C4 C3 -0.1(4) . . . . ?
C5 C4 C3 C2 0.7(4) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C4 C5 C6 C7 -177.0(2) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
N1 C1 C6 C5 179.6(2) . . . . ?
C2 C1 C6 C7 177.9(2) . . . . ?
N1 C1 C6 C7 -3.2(3) . . . . ?
C1 N1 C8 O1 -176.5(2) . . . . ?
C15 N1 C8 O1 1.8(4) . . . . ?
C1 N1 C8 C7 7.5(3) . . . . ?
C15 N1 C8 C7 -174.2(2) . . . . ?
C5 C6 C7 C8 -176.2(3) . . . . ?
C1 C6 C7 C8 7.1(2) . . . . ?
C5 C6 C7 C9 -54.3(4) . . . . ?
C1 C6 C7 C9 129.0(2) . . . . ?
C5 C6 C7 C16 70.8(3) . . . . ?
C1 C6 C7 C16 -105.9(2) . . . . ?
O1 C8 C7 C6 175.2(2) . . . . ?
N1 C8 C7 C6 -8.8(2) . . . . ?
O1 C8 C7 C9 50.8(3) . . . . ?
N1 C8 C7 C9 -133.2(2) . . . . ?
O1 C8 C7 C16 -69.2(3) . . . . ?
N1 C8 C7 C16 106.7(2) . . . . ?
C6 C7 C9 C10 -59.6(3) . . . . ?
C8 C7 C9 C10 56.5(3) . . . . ?
C16 C7 C9 C10 174.9(2) . . . . ?
C11 N2 C10 O2 -4.4(4) . . . . ?
C11 N2 C10 C9 175.4(2) . . . . ?
C7 C9 C10 O2 -5.2(3) . . . . ?
C7 C9 C10 N2 175.0(2) . . . . ?
C10 N2 C11 C13 -62.6(3) . . . . ?
C10 N2 C11 C14 178.2(2) . . . . ?
C10 N2 C11 C12 60.2(3) . . . . ?

_refine_diff_density_max         0.125
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_a_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2192547'
loop_
_audit_author_name
_audit_author_address
chenzhenbang
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H38 N Ni O P2, C F3 O3 S, 2.5(C6 H6)'
_chemical_formula_sum            'C54 H53 F3 N Ni O4 P2 S'
_chemical_formula_weight         989.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3940(7)
_cell_length_b                   13.4581(7)
_cell_length_c                   17.8731(13)
_cell_angle_alpha                79.158(2)
_cell_angle_beta                 69.71
_cell_angle_gamma                62.58
_cell_volume                     2480.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      68.27

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             1034
_exptl_transmission_factor_min   0.5379
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.037
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34415
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.210
_diffrn_reflns_theta_max         66.574
_diffrn_reflns_theta_full        66.574
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             8609
_reflns_number_gt                6086
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+5.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8609
_refine_ls_number_parameters     562
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.1044
_refine_ls_wR_factor_ref         0.3237
_refine_ls_wR_factor_gt          0.2880
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_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_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
P1 P 0.78864(13) 0.16740(11) 0.12155(9) 0.0428(4) Uani 1 1 d . . . . .
F1 F 0.2824(7) 0.3054(8) 0.1558(7) 0.187(5) Uani 1 1 d . . . . .
O1 O 0.5987(4) 0.3967(3) 0.1153(2) 0.0506(10) Uani 1 1 d . . . . .
N1 N 0.4982(5) 0.5873(4) 0.0958(3) 0.0515(12) Uani 1 1 d . . . . .
C1 C 0.3747(6) 0.6386(5) 0.2248(4) 0.0518(14) Uani 1 1 d . . . . .
C5 C 0.3750(8) 0.7924(6) 0.1267(5) 0.0660(18) Uani 1 1 d . . . . .
H5 H 0.404392 0.817531 0.073518 0.079 Uiso 1 1 calc R U . . .
C6 C 0.4130(6) 0.6795(5) 0.1477(4) 0.0563(16) Uani 1 1 d . . . . .
C7 C 0.5660(8) 0.5973(6) 0.0122(4) 0.0665(18) Uani 1 1 d . . . . .
H7A H 0.631226 0.523215 -0.007036 0.100 Uiso 1 1 calc R U . . .
H7B H 0.606619 0.647066 0.006431 0.100 Uiso 1 1 calc R U . . .
H7C H 0.505805 0.628488 -0.019193 0.100 Uiso 1 1 calc R U . . .
C52 C 1.1768(19) 0.3276(18) 0.4822(11) 0.186(9) Uani 1 1 d D . . . .
H52 H 1.238759 0.330533 0.433358 0.223 Uiso 1 1 calc R U . . .
C8 C 0.5162(6) 0.4933(5) 0.1389(4) 0.0477(13) Uani 1 1 d . . . . .
C9 C 0.3239(7) 0.4772(6) 0.2324(5) 0.0627(17) Uani 1 1 d . . . . .
H9A H 0.361211 0.397355 0.222063 0.094 Uiso 1 1 calc R U . . .
H9B H 0.276640 0.521190 0.194410 0.094 Uiso 1 1 calc R U . . .
H9C H 0.265826 0.491140 0.286939 0.094 Uiso 1 1 calc R U . . .
C10 C 0.5161(6) 0.4336(5) 0.2745(4) 0.0469(13) Uani 1 1 d . . . . .
H10A H 0.465442 0.410747 0.324767 0.056 Uiso 1 1 calc R U . . .
H10B H 0.559625 0.471038 0.287484 0.056 Uiso 1 1 calc R U . . .
C11 C 0.8549(5) 0.2289(5) 0.0276(4) 0.0495(14) Uani 1 1 d . . . . .
C12 C 0.8401(7) 0.2196(5) -0.0445(4) 0.0576(16) Uani 1 1 d . . . . .
H12 H 0.794602 0.179525 -0.045799 0.069 Uiso 1 1 calc R U . . .
C13 C 0.8917(8) 0.2687(6) -0.1139(4) 0.071(2) Uani 1 1 d . . . . .
H13 H 0.881841 0.261275 -0.162693 0.085 Uiso 1 1 calc R U . . .
C14 C 0.9565(8) 0.3277(7) -0.1137(5) 0.080(2) Uani 1 1 d . . . . .
H14 H 0.991438 0.360860 -0.161917 0.096 Uiso 1 1 calc R U . . .
Ni1 Ni 0.64201(9) 0.30155(7) 0.20730(5) 0.0411(3) Uani 1 1 d . . . . .
S1 S 0.1188(2) 0.22436(18) 0.2113(2) 0.0988(9) Uani 1 1 d . . . . .
C15 C 0.9706(8) 0.3386(7) -0.0441(6) 0.079(2) Uani 1 1 d . . . . .
H15 H 1.015530 0.379744 -0.043905 0.095 Uiso 1 1 calc R U . . .
C16 C 0.9197(7) 0.2899(6) 0.0278(5) 0.0617(17) Uani 1 1 d . . . . .
H16 H 0.929637 0.298710 0.076200 0.074 Uiso 1 1 calc R U . . .
C17 C 0.7246(6) 0.0861(5) 0.0955(4) 0.0464(13) Uani 1 1 d . . . . .
C18 C 0.5937(6) 0.1271(5) 0.1118(4) 0.0541(15) Uani 1 1 d . . . . .
H18 H 0.539317 0.195465 0.138619 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5409(7) 0.0710(6) 0.0900(5) 0.0634(17) Uani 1 1 d . . . . .
H19 H 0.450986 0.099121 0.103401 0.076 Uiso 1 1 calc R U . . .
C20 C 0.6190(8) -0.0257(6) 0.0487(5) 0.071(2) Uani 1 1 d . . . . .
H20 H 0.583130 -0.064175 0.032736 0.085 Uiso 1 1 calc R U . . .
C21 C 0.7503(7) -0.0677(6) 0.0303(5) 0.0667(19) Uani 1 1 d . . . . .
H21 H 0.804180 -0.134087 0.001019 0.080 Uiso 1 1 calc R U . . .
C22 C 0.8026(7) -0.0131(5) 0.0545(4) 0.0579(16) Uani 1 1 d . . . . .
H22 H 0.892381 -0.043322 0.043093 0.069 Uiso 1 1 calc R U . . .
C23 C 0.9309(6) 0.0656(5) 0.1482(4) 0.0505(14) Uani 1 1 d . . . . .
H23A H 0.980208 0.005761 0.108823 0.061 Uiso 1 1 calc R U . . .
H23B H 0.984790 0.103107 0.145227 0.061 Uiso 1 1 calc R U . . .
C24 C 0.9012(6) 0.0124(5) 0.2318(4) 0.0515(14) Uani 1 1 d . . . . .
H24A H 0.980376 -0.050474 0.239175 0.062 Uiso 1 1 calc R U . . .
H24B H 0.840059 -0.018292 0.236889 0.062 Uiso 1 1 calc R U . . .
C25 C 0.8448(6) 0.0969(5) 0.2973(4) 0.0476(13) Uani 1 1 d . . . . .
H25A H 0.898041 0.138060 0.285242 0.057 Uiso 1 1 calc R U . . .
H25B H 0.850649 0.054914 0.348643 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5903(6) 0.1140(5) 0.3425(4) 0.0496(13) Uani 1 1 d . . . . .
C27 C 0.4828(7) 0.1445(6) 0.3183(5) 0.0644(17) Uani 1 1 d . . . . .
H27 H 0.452441 0.212869 0.288800 0.077 Uiso 1 1 calc R U . . .
C28 C 0.4201(8) 0.0764(8) 0.3369(5) 0.079(2) Uani 1 1 d . . . . .
H28 H 0.347306 0.097979 0.320120 0.095 Uiso 1 1 calc R U . . .
C29 C 0.4636(9) -0.0231(7) 0.3801(6) 0.083(2) Uani 1 1 d . . . . .
H29 H 0.420823 -0.070028 0.392983 0.099 Uiso 1 1 calc R U . . .
C30 C 0.5671(8) -0.0531(7) 0.4038(6) 0.080(2) Uani 1 1 d . . . . .
H30 H 0.597395 -0.121591 0.433242 0.096 Uiso 1 1 calc R U . . .
C31 C 0.6301(8) 0.0162(6) 0.3852(5) 0.0684(19) Uani 1 1 d . . . . .
H31 H 0.702164 -0.005637 0.402831 0.082 Uiso 1 1 calc R U . . .
C32 C 0.6446(6) 0.2703(5) 0.3985(4) 0.0482(13) Uani 1 1 d . . . . .
C33 C 0.5479(7) 0.2742(5) 0.4678(4) 0.0578(16) Uani 1 1 d . . . . .
H33 H 0.495424 0.239097 0.470328 0.069 Uiso 1 1 calc R U . . .
C34 C 0.5264(8) 0.3285(6) 0.5337(4) 0.072(2) Uani 1 1 d . . . . .
H34 H 0.460414 0.329763 0.581244 0.086 Uiso 1 1 calc R U . . .
C35 C 0.6026(9) 0.3817(6) 0.5297(5) 0.077(2) Uani 1 1 d . . . . .
H35 H 0.588880 0.419022 0.574533 0.092 Uiso 1 1 calc R U . . .
C36 C 0.6968(8) 0.3793(6) 0.4606(5) 0.069(2) Uani 1 1 d . . . . .
H36 H 0.747912 0.415935 0.457902 0.083 Uiso 1 1 calc R U . . .
C37 C 0.7196(7) 0.3246(5) 0.3943(4) 0.0544(15) Uani 1 1 d . . . . .
H37 H 0.785221 0.324011 0.346719 0.065 Uiso 1 1 calc R U . . .
C38 C 0.8782(8) 0.0825(7) 0.5123(5) 0.073(2) Uani 1 1 d . . . . .
H38 H 0.793781 0.139698 0.520637 0.088 Uiso 1 1 calc R U . . .
C39 C 0.9771(7) 0.0972(6) 0.4525(5) 0.0677(18) Uani 1 1 d . . . . .
H39 H 0.960442 0.164248 0.420385 0.081 Uiso 1 1 calc R U . . .
C40 C 1.0993(7) 0.0148(6) 0.4399(5) 0.0639(17) Uani 1 1 d . . . . .
H40 H 1.167563 0.024178 0.398908 0.077 Uiso 1 1 calc R U . . .
C41 C -0.2443(10) 0.5800(8) 0.1291(8) 0.097(3) Uani 1 1 d . . . . .
H41 H -0.226863 0.541479 0.083890 0.116 Uiso 1 1 calc R U . . .
C42 C -0.2089(9) 0.5194(8) 0.1954(7) 0.092(3) Uani 1 1 d . . . . .
H42 H -0.169822 0.439840 0.195951 0.110 Uiso 1 1 calc R U . . .
C43 C -0.2305(13) 0.5752(11) 0.2613(8) 0.123(4) Uani 1 1 d . . . . .
H43 H -0.201789 0.534113 0.305373 0.147 Uiso 1 1 calc R U . . .
C44 C -0.2946(15) 0.6918(10) 0.2619(8) 0.136(6) Uani 1 1 d . . . . .
H44 H -0.312235 0.731557 0.306493 0.163 Uiso 1 1 calc R U . . .
C45 C -0.3331(11) 0.7496(9) 0.1929(9) 0.114(4) Uani 1 1 d . . . . .
H45 H -0.380181 0.828749 0.192859 0.137 Uiso 1 1 calc R U . . .
C46 C -0.3040(12) 0.6943(9) 0.1283(9) 0.110(4) Uani 1 1 d . . . . .
H46 H -0.325002 0.734868 0.081853 0.132 Uiso 1 1 calc R U . . .
C48 C 1.0364(16) 0.2806(14) 0.6321(10) 0.138(5) Uiso 1 1 d . . . . .
H48 H 0.995525 0.257216 0.682991 0.165 Uiso 1 1 calc R U . . .
C47 C 0.166(2) 0.3268(17) 0.1687(12) 0.159(6) Uiso 1 1 d . . . . .
C49 C 1.068(2) 0.3683(18) 0.6269(14) 0.184(7) Uiso 1 1 d . . . . .
H49 H 1.055840 0.402000 0.673022 0.221 Uiso 1 1 calc R U . . .
C50 C 1.123(3) 0.409(3) 0.5421(18) 0.271(14) Uiso 1 1 d D . . . .
H50 H 1.121289 0.480953 0.530438 0.325 Uiso 1 1 calc R U . . .
C51 C 0.4308(6) 0.5116(5) 0.2228(4) 0.0471(13) Uani 1 1 d . . . . .
C01J C 1.1361(16) 0.2487(14) 0.4982(10) 0.144(6) Uani 1 1 d . . . . .
H01J H 1.160487 0.200997 0.456587 0.173 Uiso 1 1 calc R U . . .
C01M C 1.0600(14) 0.2314(12) 0.5722(9) 0.129(4) Uani 1 1 d . . . . .
H01M H 1.024621 0.180213 0.577332 0.154 Uiso 1 1 calc R U . . .
P2 P 0.67858(14) 0.19971(11) 0.31011(8) 0.0422(4) Uani 1 1 d . . . . .
F2 F 0.0905(8) 0.4234(6) 0.2156(8) 0.190(5) Uani 1 1 d . . . . .
O2 O -0.0070(7) 0.2589(6) 0.2111(6) 0.122(3) Uani 1 1 d . . . . .
C2 C 0.2931(8) 0.7139(6) 0.2831(5) 0.072(2) Uani 1 1 d . . . . .
H2 H 0.263104 0.688977 0.336194 0.086 Uiso 1 1 calc R U . . .
O3 O 0.1803(17) 0.1377(15) 0.2562(10) 0.227(6) Uiso 1 1 d . . . . .
F3 F 0.1129(14) 0.3851(13) 0.1090(9) 0.231(5) Uiso 1 1 d . . . . .
C3 C 0.2541(9) 0.8281(6) 0.2638(6) 0.082(3) Uani 1 1 d . . . . .
H3 H 0.199895 0.880451 0.304860 0.099 Uiso 1 1 calc R U . . .
O4 O 0.2017(18) 0.1522(16) 0.1392(11) 0.241(7) Uiso 1 1 d . . . . .
C4 C 0.2920(9) 0.8665(6) 0.1872(6) 0.078(2) Uani 1 1 d . . . . .
H4 H 0.260996 0.944880 0.175464 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C17 1.815(6) . ?
P1 C23 1.823(6) . ?
P1 C11 1.824(6) . ?
P1 Ni1 2.2358(16) . ?
F1 C47 1.28(2) . ?
O1 C8 1.264(7) . ?
O1 Ni1 1.954(4) . ?
N1 C8 1.318(8) . ?
N1 C6 1.435(8) . ?
N1 C7 1.454(9) . ?
C1 C2 1.363(10) . ?
C1 C6 1.390(10) . ?
C1 C51 1.522(8) . ?
C5 C4 1.383(12) . ?
C5 C6 1.386(10) . ?
C52 C01J 1.32(2) . ?
C52 C50 1.432(17) . ?
C8 C51 1.493(8) . ?
C9 C51 1.542(9) . ?
C10 C51 1.537(8) . ?
C10 Ni1 1.996(5) . ?
C11 C16 1.389(9) . ?
C11 C12 1.399(9) . ?
C12 C13 1.385(10) . ?
C13 C14 1.366(13) . ?
C14 C15 1.358(13) . ?
Ni1 P2 2.1256(16) . ?
S1 O3 1.356(18) . ?
S1 O2 1.408(7) . ?
S1 O4 1.514(18) . ?
S1 C47 1.69(2) . ?
C15 C16 1.407(11) . ?
C17 C18 1.390(9) . ?
C17 C22 1.394(9) . ?
C18 C19 1.375(9) . ?
C19 C20 1.372(11) . ?
C20 C21 1.389(11) . ?
C21 C22 1.377(9) . ?
C23 C24 1.529(9) . ?
C24 C25 1.534(8) . ?
C25 P2 1.838(6) . ?
C26 C31 1.358(9) . ?
C26 C27 1.399(10) . ?
C26 P2 1.826(6) . ?
C27 C28 1.385(10) . ?
C28 C29 1.383(12) . ?
C29 C30 1.351(13) . ?
C30 C31 1.402(11) . ?
C32 C33 1.383(9) . ?
C32 C37 1.399(9) . ?
C32 P2 1.820(6) . ?
C33 C34 1.384(10) . ?
C34 C35 1.402(13) . ?
C35 C36 1.367(12) . ?
C36 C37 1.390(10) . ?
C38 C39 1.385(12) . ?
C38 C40 1.390(11) 2_756 ?
C39 C40 1.372(11) . ?
C41 C46 1.366(14) . ?
C41 C42 1.389(15) . ?
C42 C43 1.397(17) . ?
C43 C44 1.394(17) . ?
C44 C45 1.435(19) . ?
C45 C46 1.343(17) . ?
C48 C01M 1.240(19) . ?
C48 C49 1.38(2) . ?
C47 F3 1.37(2) . ?
C47 F2 1.42(2) . ?
C49 C50 1.54(3) . ?
C01J C01M 1.383(19) . ?
C2 C3 1.395(12) . ?
C3 C4 1.370(13) . ?

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
C17 P1 C23 105.8(3) . . ?
C17 P1 C11 105.6(3) . . ?
C23 P1 C11 102.4(3) . . ?
C17 P1 Ni1 113.1(2) . . ?
C23 P1 Ni1 118.3(2) . . ?
C11 P1 Ni1 110.36(19) . . ?
C8 O1 Ni1 108.9(4) . . ?
C8 N1 C6 108.5(5) . . ?
C8 N1 C7 126.0(5) . . ?
C6 N1 C7 125.1(5) . . ?
C2 C1 C6 118.1(6) . . ?
C2 C1 C51 133.6(7) . . ?
C6 C1 C51 108.1(5) . . ?
C4 C5 C6 116.5(8) . . ?
C5 C6 C1 123.9(7) . . ?
C5 C6 N1 126.7(7) . . ?
C1 C6 N1 109.4(5) . . ?
C01J C52 C50 117(2) . . ?
O1 C8 N1 125.7(6) . . ?
O1 C8 C51 121.5(5) . . ?
N1 C8 C51 112.8(5) . . ?
C51 C10 Ni1 104.6(4) . . ?
C16 C11 C12 118.6(6) . . ?
C16 C11 P1 118.9(5) . . ?
C12 C11 P1 122.5(5) . . ?
C13 C12 C11 120.0(7) . . ?
C14 C13 C12 121.3(8) . . ?
C15 C14 C13 119.4(7) . . ?
O1 Ni1 C10 87.3(2) . . ?
O1 Ni1 P2 176.90(15) . . ?
C10 Ni1 P2 91.12(18) . . ?
O1 Ni1 P1 87.50(12) . . ?
C10 Ni1 P1 173.49(19) . . ?
P2 Ni1 P1 94.27(6) . . ?
O3 S1 O2 125.0(8) . . ?
O3 S1 O4 88.0(10) . . ?
O2 S1 O4 104.9(8) . . ?
O3 S1 C47 123.5(10) . . ?
O2 S1 C47 109.4(8) . . ?
O4 S1 C47 92.1(9) . . ?
C14 C15 C16 121.1(8) . . ?
C11 C16 C15 119.6(8) . . ?
C18 C17 C22 118.2(6) . . ?
C18 C17 P1 119.4(4) . . ?
C22 C17 P1 122.3(5) . . ?
C19 C18 C17 121.6(6) . . ?
C18 C19 C20 119.5(7) . . ?
C19 C20 C21 120.2(6) . . ?
C22 C21 C20 120.1(6) . . ?
C21 C22 C17 120.4(6) . . ?
C24 C23 P1 113.2(4) . . ?
C23 C24 C25 112.0(5) . . ?
C24 C25 P2 115.6(4) . . ?
C31 C26 C27 117.9(6) . . ?
C31 C26 P2 122.2(5) . . ?
C27 C26 P2 119.8(5) . . ?
C28 C27 C26 120.9(7) . . ?
C27 C28 C29 119.9(8) . . ?
C30 C29 C28 119.7(7) . . ?
C29 C30 C31 120.3(7) . . ?
C26 C31 C30 121.4(7) . . ?
C33 C32 C37 119.4(6) . . ?
C33 C32 P2 123.2(5) . . ?
C37 C32 P2 117.4(5) . . ?
C34 C33 C32 120.9(7) . . ?
C33 C34 C35 119.6(7) . . ?
C36 C35 C34 119.4(7) . . ?
C35 C36 C37 121.5(8) . . ?
C36 C37 C32 119.2(7) . . ?
C39 C38 C40 120.9(7) . 2_756 ?
C40 C39 C38 119.9(7) . . ?
C39 C40 C38 119.2(8) . 2_756 ?
C46 C41 C42 120.7(11) . . ?
C41 C42 C43 120.1(10) . . ?
C44 C43 C42 119.5(13) . . ?
C43 C44 C45 117.8(12) . . ?
C46 C45 C44 121.5(10) . . ?
C45 C46 C41 120.2(12) . . ?
C01M C48 C49 121.9(19) . . ?
F1 C47 F3 116.4(18) . . ?
F1 C47 F2 107.3(14) . . ?
F3 C47 F2 89.2(15) . . ?
F1 C47 S1 118.1(15) . . ?
F3 C47 S1 112.0(15) . . ?
F2 C47 S1 109.7(13) . . ?
C48 C49 C50 116(2) . . ?
C49 C50 C52 114(2) . . ?
C8 C51 C1 100.4(5) . . ?
C8 C51 C10 105.1(5) . . ?
C1 C51 C10 122.2(5) . . ?
C8 C51 C9 108.9(5) . . ?
C1 C51 C9 109.0(5) . . ?
C10 C51 C9 110.2(5) . . ?
C52 C01J C01M 123.8(15) . . ?
C48 C01M C01J 122.2(17) . . ?
C32 P2 C26 105.7(3) . . ?
C32 P2 C25 101.4(3) . . ?
C26 P2 C25 103.6(3) . . ?
C32 P2 Ni1 117.32(19) . . ?
C26 P2 Ni1 111.8(2) . . ?
C25 P2 Ni1 115.4(2) . . ?
C1 C2 C3 119.3(8) . . ?
C4 C3 C2 121.6(7) . . ?
C3 C4 C5 120.6(7) . . ?

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
C4 C5 C6 C1 -1.4(11) . . . . ?
C4 C5 C6 N1 -179.8(7) . . . . ?
C2 C1 C6 C5 1.3(10) . . . . ?
C51 C1 C6 C5 177.2(6) . . . . ?
C2 C1 C6 N1 180.0(6) . . . . ?
C51 C1 C6 N1 -4.2(7) . . . . ?
C8 N1 C6 C5 176.5(7) . . . . ?
C7 N1 C6 C5 4.0(11) . . . . ?
C8 N1 C6 C1 -2.2(7) . . . . ?
C7 N1 C6 C1 -174.6(6) . . . . ?
Ni1 O1 C8 N1 153.3(5) . . . . ?
Ni1 O1 C8 C51 -23.9(7) . . . . ?
C6 N1 C8 O1 -169.5(6) . . . . ?
C7 N1 C8 O1 2.8(10) . . . . ?
C6 N1 C8 C51 7.9(7) . . . . ?
C7 N1 C8 C51 -179.8(6) . . . . ?
C17 P1 C11 C16 -175.3(5) . . . . ?
C23 P1 C11 C16 -64.7(5) . . . . ?
Ni1 P1 C11 C16 62.1(5) . . . . ?
C17 P1 C11 C12 6.4(6) . . . . ?
C23 P1 C11 C12 117.0(5) . . . . ?
Ni1 P1 C11 C12 -116.2(5) . . . . ?
C16 C11 C12 C13 1.3(9) . . . . ?
P1 C11 C12 C13 179.5(5) . . . . ?
C11 C12 C13 C14 -0.6(11) . . . . ?
C12 C13 C14 C15 -0.1(12) . . . . ?
C13 C14 C15 C16 0.1(12) . . . . ?
C12 C11 C16 C15 -1.2(9) . . . . ?
P1 C11 C16 C15 -179.5(5) . . . . ?
C14 C15 C16 C11 0.5(11) . . . . ?
C23 P1 C17 C18 147.0(5) . . . . ?
C11 P1 C17 C18 -104.8(5) . . . . ?
Ni1 P1 C17 C18 16.0(6) . . . . ?
C23 P1 C17 C22 -37.4(6) . . . . ?
C11 P1 C17 C22 70.7(6) . . . . ?
Ni1 P1 C17 C22 -168.5(5) . . . . ?
C22 C17 C18 C19 1.4(10) . . . . ?
P1 C17 C18 C19 177.1(6) . . . . ?
C17 C18 C19 C20 -2.3(11) . . . . ?
C18 C19 C20 C21 1.1(12) . . . . ?
C19 C20 C21 C22 1.0(12) . . . . ?
C20 C21 C22 C17 -1.9(12) . . . . ?
C18 C17 C22 C21 0.7(10) . . . . ?
P1 C17 C22 C21 -174.9(6) . . . . ?
C17 P1 C23 C24 -77.6(5) . . . . ?
C11 P1 C23 C24 172.0(4) . . . . ?
Ni1 P1 C23 C24 50.5(5) . . . . ?
P1 C23 C24 C25 -68.3(6) . . . . ?
C23 C24 C25 P2 74.2(6) . . . . ?
C31 C26 C27 C28 -0.6(11) . . . . ?
P2 C26 C27 C28 175.0(6) . . . . ?
C26 C27 C28 C29 0.2(13) . . . . ?
C27 C28 C29 C30 0.0(15) . . . . ?
C28 C29 C30 C31 0.3(15) . . . . ?
C27 C26 C31 C30 0.9(11) . . . . ?
P2 C26 C31 C30 -174.6(7) . . . . ?
C29 C30 C31 C26 -0.7(14) . . . . ?
C37 C32 C33 C34 -1.6(10) . . . . ?
P2 C32 C33 C34 179.6(5) . . . . ?
C32 C33 C34 C35 0.9(10) . . . . ?
C33 C34 C35 C36 0.2(11) . . . . ?
C34 C35 C36 C37 -0.5(11) . . . . ?
C35 C36 C37 C32 -0.3(10) . . . . ?
C33 C32 C37 C36 1.3(9) . . . . ?
P2 C32 C37 C36 -179.9(5) . . . . ?
C40 C38 C39 C40 0.2(13) 2_756 . . . ?
C38 C39 C40 C38 -0.2(13) . . . 2_756 ?
C46 C41 C42 C43 -2.0(16) . . . . ?
C41 C42 C43 C44 3.8(18) . . . . ?
C42 C43 C44 C45 -1(2) . . . . ?
C43 C44 C45 C46 -3(2) . . . . ?
C44 C45 C46 C41 4.6(19) . . . . ?
C42 C41 C46 C45 -2.3(18) . . . . ?
O3 S1 C47 F1 23(2) . . . . ?
O2 S1 C47 F1 -172.6(14) . . . . ?
O4 S1 C47 F1 -65.9(17) . . . . ?
O3 S1 C47 F3 162.4(14) . . . . ?
O2 S1 C47 F3 -33.2(17) . . . . ?
O4 S1 C47 F3 73.5(16) . . . . ?
O3 S1 C47 F2 -100.2(16) . . . . ?
O2 S1 C47 F2 64.2(15) . . . . ?
O4 S1 C47 F2 170.8(14) . . . . ?
C01M C48 C49 C50 5(3) . . . . ?
C48 C49 C50 C52 -21(4) . . . . ?
C01J C52 C50 C49 23(4) . . . . ?
O1 C8 C51 C1 167.7(5) . . . . ?
N1 C8 C51 C1 -9.8(7) . . . . ?
O1 C8 C51 C10 40.1(7) . . . . ?
N1 C8 C51 C10 -137.4(5) . . . . ?
O1 C8 C51 C9 -77.9(7) . . . . ?
N1 C8 C51 C9 104.6(6) . . . . ?
C2 C1 C51 C8 -177.0(7) . . . . ?
C6 C1 C51 C8 8.0(6) . . . . ?
C2 C1 C51 C10 -61.7(10) . . . . ?
C6 C1 C51 C10 123.3(6) . . . . ?
C2 C1 C51 C9 68.7(9) . . . . ?
C6 C1 C51 C9 -106.3(6) . . . . ?
Ni1 C10 C51 C8 -32.5(5) . . . . ?
Ni1 C10 C51 C1 -145.5(5) . . . . ?
Ni1 C10 C51 C9 84.7(5) . . . . ?
C50 C52 C01J C01M -9(4) . . . . ?
C49 C48 C01M C01J 10(3) . . . . ?
C52 C01J C01M C48 -9(3) . . . . ?
C33 C32 P2 C26 -13.4(6) . . . . ?
C37 C32 P2 C26 167.9(5) . . . . ?
C33 C32 P2 C25 -121.2(5) . . . . ?
C37 C32 P2 C25 60.0(5) . . . . ?
C33 C32 P2 Ni1 112.1(5) . . . . ?
C37 C32 P2 Ni1 -66.7(5) . . . . ?
C31 C26 P2 C32 -76.2(6) . . . . ?
C27 C26 P2 C32 108.4(6) . . . . ?
C31 C26 P2 C25 30.1(7) . . . . ?
C27 C26 P2 C25 -145.3(5) . . . . ?
C31 C26 P2 Ni1 155.0(6) . . . . ?
C27 C26 P2 Ni1 -20.4(6) . . . . ?
C24 C25 P2 C32 173.6(5) . . . . ?
C24 C25 P2 C26 64.1(5) . . . . ?
C24 C25 P2 Ni1 -58.5(5) . . . . ?
C6 C1 C2 C3 -1.7(11) . . . . ?
C51 C1 C2 C3 -176.3(7) . . . . ?
C1 C2 C3 C4 2.5(13) . . . . ?
C2 C3 C4 C5 -2.7(13) . . . . ?
C6 C5 C4 C3 2.0(11) . . . . ?

_refine_diff_density_max         1.899
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.127

