# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_cu_pld2201s_a
_database_code_depnum_ccdc_archive 'CCDC 2279683'
loop_
_audit_author_name
_audit_author_address
'Paula Diaconescu'
;UCLA
United States of America
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_audit_creation_date             2022-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H33 B Br Fe N4 Ni P, C7 H8'
_chemical_formula_sum            'C39 H25 B Br Fe N4 Ni P'
_chemical_formula_weight         802.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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                   11.0720(3)
_cell_length_b                   20.6648(7)
_cell_length_c                   15.7599(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.041(2)
_cell_angle_gamma                90
_cell_volume                     3539.13(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8552
_cell_measurement_temperature    184.24
_cell_measurement_theta_max      69.92
_cell_measurement_theta_min      3.57
_shelx_estimated_absorpt_T_max   0.469
_shelx_estimated_absorpt_T_min   0.382
_exptl_absorpt_coefficient_mu    5.956
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.75
_exptl_transmission_factor_min   0.56
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20923
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.916
_diffrn_reflns_theta_min         3.569
_diffrn_ambient_temperature      184.24
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5710
_reflns_number_total             6553
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.062
_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)+(0.0306P)²+1.3765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 B01B(H01D)
1.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00Y(H00Y), C010(H010), C011(H011), C012(H012),
 C013(H013), C015(H015), C016(H016), C017(H017), C019(H019), C01A(H01H),
 C01C(H01I)
1.c Idealised Me refined as rotating group:
 C00P(H00A,H00C,H00D), C00W(H00E,H00F,H00K), C00X(H00P,H00V,H00W), C014(H01A,
 H01B,H01C), C018(H01E,H01F,H01G)
;
_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
Br01 Br 0.14660(2) 0.36473(2) 0.39631(2) 0.02100(8) Uani 1 1 d . . . . .
Fe Fe 0.28545(3) 0.34143(2) 0.00597(2) 0.01370(9) Uani 1 1 d . . . . .
Ni03 Ni 0.23488(3) 0.33927(2) 0.27631(2) 0.01389(10) Uani 1 1 d . . . . .
P004 P 0.14832(5) 0.40987(3) 0.16666(3) 0.01274(12) Uani 1 1 d . . . . .
N005 N 0.21922(17) 0.25462(9) 0.21840(12) 0.0144(4) Uani 1 1 d . . . . .
N006 N 0.31410(17) 0.22208(10) 0.19242(12) 0.0149(4) Uani 1 1 d . . . . .
N007 N 0.48554(17) 0.30359(10) 0.25423(12) 0.0150(4) Uani 1 1 d . . . . .
N008 N 0.41428(17) 0.34458(10) 0.29245(12) 0.0148(4) Uani 1 1 d . . . . .
C009 C 0.14830(19) 0.38049(11) 0.05973(14) 0.0138(5) Uani 1 1 d . . . . .
C00A C -0.0132(2) 0.42788(11) 0.16673(14) 0.0147(5) Uani 1 1 d . . . . .
C00B C 0.11677(19) 0.31558(12) 0.02927(14) 0.0154(5) Uani 1 1 d . . . . .
H00B H 0.099981 0.280020 0.063422 0.018 Uiso 1 1 calc R U . . .
C00C C 0.4260(2) 0.29123(12) 0.08713(14) 0.0167(5) Uani 1 1 d . . . . .
C00D C 0.2741(2) 0.16251(12) 0.16488(15) 0.0183(5) Uani 1 1 d . . . . .
C00E C 0.4914(2) 0.38529(12) 0.34423(14) 0.0176(5) Uani 1 1 d . . . . .
C00F C 0.2192(2) 0.48937(11) 0.16825(14) 0.0146(5) Uani 1 1 d . . . . .
C00G C 0.1669(2) 0.41842(12) -0.01322(14) 0.0176(5) Uani 1 1 d . . . . .
H00G H 0.188745 0.462913 -0.012250 0.021 Uiso 1 1 calc R U . . .
C00H C 0.1505(2) 0.54580(12) 0.14749(15) 0.0192(5) Uani 1 1 d . . . . .
H00H H 0.063271 0.543543 0.133774 0.023 Uiso 1 1 calc R U . . .
C00I C 0.4051(2) 0.55319(12) 0.18462(15) 0.0194(5) Uani 1 1 d . . . . .
H00I H 0.492432 0.555611 0.196341 0.023 Uiso 1 1 calc R U . . .
C00J C 0.3981(2) 0.26312(13) 0.00210(15) 0.0205(5) Uani 1 1 d . . . . .
H00J H 0.371917 0.219804 -0.010509 0.025 Uiso 1 1 calc R U . . .
C00K C 0.1210(2) 0.21477(12) 0.20674(14) 0.0159(5) Uani 1 1 d . . . . .
C00L C 0.3480(2) 0.49404(12) 0.18730(14) 0.0173(5) Uani 1 1 d . . . . .
H00L H 0.396190 0.456235 0.202164 0.021 Uiso 1 1 calc R U . . .
C00M C -0.2280(2) 0.42453(12) 0.09976(17) 0.0226(5) Uani 1 1 d . . . . .
H00M H -0.290890 0.412496 0.052547 0.027 Uiso 1 1 calc R U . . .
C00N C -0.1058(2) 0.41087(12) 0.09741(15) 0.0187(5) Uani 1 1 d . . . . .
H00N H -0.085437 0.389871 0.048414 0.022 Uiso 1 1 calc R U . . .
C00O C 0.4610(2) 0.35664(12) 0.07417(15) 0.0184(5) Uani 1 1 d . . . . .
H00O H 0.485058 0.387547 0.118841 0.022 Uiso 1 1 calc R U . . .
C00P C 0.3515(2) 0.11400(13) 0.12867(16) 0.0236(5) Uani 1 1 d . . . . .
H00A H 0.365449 0.129025 0.072367 0.035 Uiso 1 1 calc R U . . .
H00C H 0.308783 0.072228 0.121648 0.035 Uiso 1 1 calc R U . . .
H00D H 0.430656 0.109052 0.168341 0.035 Uiso 1 1 calc R U . . .
C00Q C -0.0449(2) 0.45880(12) 0.23831(16) 0.0216(5) Uani 1 1 d . . . . .
H00Q H 0.017312 0.470251 0.286256 0.026 Uiso 1 1 calc R U . . .
C00R C 0.3360(2) 0.60922(13) 0.16493(15) 0.0217(5) Uani 1 1 d . . . . .
H00R H 0.375789 0.649872 0.163966 0.026 Uiso 1 1 calc R U . . .
C00S C 0.1468(2) 0.37745(12) -0.08698(15) 0.0191(5) Uani 1 1 d . . . . .
H00S H 0.153147 0.389917 -0.143974 0.023 Uiso 1 1 calc R U . . .
C00T C 0.1528(2) 0.15643(12) 0.17346(15) 0.0186(5) Uani 1 1 d . . . . .
H00T H 0.101433 0.119631 0.159380 0.022 Uiso 1 1 calc R U . . .
C00U C 0.1154(2) 0.31460(12) -0.06121(15) 0.0184(5) Uani 1 1 d . . . . .
H00U H 0.096792 0.278168 -0.098150 0.022 Uiso 1 1 calc R U . . .
C00V C 0.6053(2) 0.31982(12) 0.28095(14) 0.0173(5) Uani 1 1 d . . . . .
C00W C -0.0010(2) 0.23636(13) 0.22327(15) 0.0207(5) Uani 1 1 d . . . . .
H00E H 0.011127 0.270460 0.267297 0.031 Uiso 1 1 calc R U . . .
H00F H -0.043452 0.199603 0.243743 0.031 Uiso 1 1 calc R U . . .
H00K H -0.050685 0.253196 0.169637 0.031 Uiso 1 1 calc R U . . .
C00X C 0.7085(2) 0.28756(13) 0.24954(17) 0.0239(5) Uani 1 1 d . . . . .
H00P H 0.704826 0.240806 0.259124 0.036 Uiso 1 1 calc R U . . .
H00V H 0.786988 0.304526 0.281171 0.036 Uiso 1 1 calc R U . . .
H00W H 0.701733 0.296099 0.187643 0.036 Uiso 1 1 calc R U . . .
C00Y C 0.2092(2) 0.60541(13) 0.14676(16) 0.0221(5) Uani 1 1 d . . . . .
H00Y H 0.161596 0.643642 0.133694 0.027 Uiso 1 1 calc R U . . .
C00Z C 0.7789(2) 0.31335(13) 0.52460(15) 0.0195(5) Uani 1 1 d . . . . .
C010 C 0.6113(2) 0.37111(12) 0.33802(14) 0.0181(5) Uani 1 1 d . . . . .
H010 H 0.683492 0.392351 0.367158 0.022 Uiso 1 1 calc R U . . .
C011 C 0.4546(2) 0.36856(14) -0.01589(16) 0.0229(5) Uani 1 1 d . . . . .
H011 H 0.472790 0.408159 -0.041361 0.028 Uiso 1 1 calc R U . . .
C012 C -0.1670(2) 0.47276(13) 0.23940(18) 0.0268(6) Uani 1 1 d . . . . .
H012 H -0.187975 0.494281 0.287826 0.032 Uiso 1 1 calc R U . . .
C013 C -0.2584(2) 0.45556(13) 0.17047(18) 0.0261(6) Uani 1 1 d . . . . .
H013 H -0.341955 0.465056 0.171676 0.031 Uiso 1 1 calc R U . . .
C014 C 0.4471(2) 0.43556(13) 0.39851(16) 0.0238(6) Uani 1 1 d . . . . .
H01A H 0.367518 0.452311 0.368416 0.036 Uiso 1 1 calc R U . . .
H01B H 0.506841 0.471008 0.409093 0.036 Uiso 1 1 calc R U . . .
H01C H 0.437599 0.416466 0.453786 0.036 Uiso 1 1 calc R U . . .
C015 C 0.8733(2) 0.34768(13) 0.49940(16) 0.0241(6) Uani 1 1 d . . . . .
H015 H 0.926155 0.326449 0.467389 0.029 Uiso 1 1 calc R U . . .
C016 C 0.7050(3) 0.34505(14) 0.57378(17) 0.0290(6) Uani 1 1 d . . . . .
H016 H 0.640300 0.322156 0.592342 0.035 Uiso 1 1 calc R U . . .
C017 C 0.4158(2) 0.31019(14) -0.06009(15) 0.0236(6) Uani 1 1 d . . . . .
H017 H 0.403779 0.303669 -0.120804 0.028 Uiso 1 1 calc R U . . .
C018 C 0.7540(3) 0.24433(14) 0.49748(18) 0.0308(6) Uani 1 1 d . . . . .
H01E H 0.706693 0.243030 0.438199 0.046 Uiso 1 1 calc R U . . .
H01F H 0.706813 0.223343 0.536424 0.046 Uiso 1 1 calc R U . . .
H01G H 0.832192 0.221490 0.500084 0.046 Uiso 1 1 calc R U . . .
C019 C 0.8920(2) 0.41254(14) 0.52007(18) 0.0314(6) Uani 1 1 d . . . . .
H019 H 0.956256 0.435664 0.501265 0.038 Uiso 1 1 calc R U . . .
C01A C 0.7247(3) 0.40933(15) 0.59579(19) 0.0383(7) Uani 1 1 d . . . . .
H01H H 0.674568 0.430180 0.630144 0.046 Uiso 1 1 calc R U . . .
B01B B 0.4359(2) 0.25540(14) 0.17923(16) 0.0163(5) Uani 1 1 d . . . . .
H01D H 0.498926 0.220455 0.181539 0.020 Uiso 1 1 calc R U . . .
C01C C 0.8173(3) 0.44352(15) 0.56802(19) 0.0369(7) Uani 1 1 d . . . . .
H01I H 0.829338 0.488085 0.581873 0.044 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
Br01 Ni03 2.3488(4) . ?
Fe C009 2.042(2) . ?
Fe C00B 2.042(2) . ?
Fe C00C 2.090(2) . ?
Fe C00G 2.048(2) . ?
Fe C00J 2.051(2) . ?
Fe C00O 2.057(2) . ?
Fe C00S 2.049(2) . ?
Fe C00U 2.051(2) . ?
Fe C011 2.046(2) . ?
Fe C017 2.040(2) . ?
Ni03 P004 2.3235(7) . ?
Ni03 N005 1.965(2) . ?
Ni03 N008 1.9567(19) . ?
P004 C009 1.791(2) . ?
P004 C00A 1.827(2) . ?
P004 C00F 1.819(2) . ?
N005 N006 1.374(3) . ?
N005 C00K 1.349(3) . ?
N006 C00D 1.351(3) . ?
N006 B01B 1.563(3) . ?
N007 N008 1.373(3) . ?
N007 C00V 1.354(3) . ?
N007 B01B 1.563(3) . ?
N008 C00E 1.355(3) . ?
C009 C00B 1.445(3) . ?
C009 C00G 1.439(3) . ?
C00A C00N 1.393(3) . ?
C00A C00Q 1.399(3) . ?
C00B H00B 0.9500 . ?
C00B C00U 1.423(3) . ?
C00C C00J 1.439(3) . ?
C00C C00O 1.432(3) . ?
C00C B01B 1.614(3) . ?
C00D C00P 1.501(3) . ?
C00D C00T 1.381(3) . ?
C00E C010 1.381(3) . ?
C00E C014 1.487(3) . ?
C00F C00H 1.396(3) . ?
C00F C00L 1.403(3) . ?
C00G H00G 0.9500 . ?
C00G C00S 1.421(3) . ?
C00H H00H 0.9500 . ?
C00H C00Y 1.393(4) . ?
C00I H00I 0.9500 . ?
C00I C00L 1.381(3) . ?
C00I C00R 1.390(4) . ?
C00J H00J 0.9500 . ?
C00J C017 1.421(4) . ?
C00K C00T 1.387(3) . ?
C00K C00W 1.491(3) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00N 1.389(3) . ?
C00M C013 1.382(4) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C011 1.429(3) . ?
C00P H00A 0.9800 . ?
C00P H00C 0.9800 . ?
C00P H00D 0.9800 . ?
C00Q H00Q 0.9500 . ?
C00Q C012 1.385(3) . ?
C00R H00R 0.9500 . ?
C00R C00Y 1.381(4) . ?
C00S H00S 0.9500 . ?
C00S C00U 1.423(4) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V C00X 1.487(3) . ?
C00V C010 1.383(3) . ?
C00W H00E 0.9800 . ?
C00W H00F 0.9800 . ?
C00W H00K 0.9800 . ?
C00X H00P 0.9800 . ?
C00X H00V 0.9800 . ?
C00X H00W 0.9800 . ?
C00Y H00Y 0.9500 . ?
C00Z C015 1.383(4) . ?
C00Z C016 1.394(4) . ?
C00Z C018 1.499(4) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C017 1.418(4) . ?
C012 H012 0.9500 . ?
C012 C013 1.382(4) . ?
C013 H013 0.9500 . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C015 H015 0.9500 . ?
C015 C019 1.386(4) . ?
C016 H016 0.9500 . ?
C016 C01A 1.380(4) . ?
C017 H017 0.9500 . ?
C018 H01E 0.9800 . ?
C018 H01F 0.9800 . ?
C018 H01G 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01C 1.381(4) . ?
C01A H01H 0.9500 . ?
C01A C01C 1.383(4) . ?
B01B H01D 1.0000 . ?
C01C H01I 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
C009 Fe C00B 41.44(9) . . ?
C009 Fe C00C 117.89(9) . . ?
C009 Fe C00G 41.19(9) . . ?
C009 Fe C00J 146.01(10) . . ?
C009 Fe C00O 115.23(9) . . ?
C009 Fe C00S 68.77(9) . . ?
C009 Fe C00U 68.84(9) . . ?
C009 Fe C011 137.64(11) . . ?
C00B Fe C00C 111.06(9) . . ?
C00B Fe C00G 69.35(10) . . ?
C00B Fe C00J 112.41(10) . . ?
C00B Fe C00O 138.69(9) . . ?
C00B Fe C00S 68.75(9) . . ?
C00B Fe C00U 40.69(9) . . ?
C00B Fe C011 179.03(11) . . ?
C00G Fe C00C 148.95(9) . . ?
C00G Fe C00J 169.98(9) . . ?
C00G Fe C00O 118.24(10) . . ?
C00G Fe C00S 40.59(9) . . ?
C00G Fe C00U 68.58(10) . . ?
C00J Fe C00C 40.65(9) . . ?
C00J Fe C00O 67.48(10) . . ?
C00J Fe C00U 105.94(10) . . ?
C00O Fe C00C 40.38(10) . . ?
C00S Fe C00C 170.38(10) . . ?
C00S Fe C00J 129.96(10) . . ?
C00S Fe C00O 145.27(10) . . ?
C00S Fe C00U 40.63(10) . . ?
C00U Fe C00C 133.12(10) . . ?
C00U Fe C00O 173.10(10) . . ?
C011 Fe C00C 68.97(10) . . ?
C011 Fe C00G 110.09(10) . . ?
C011 Fe C00J 68.28(11) . . ?
C011 Fe C00O 40.75(9) . . ?
C011 Fe C00S 111.39(10) . . ?
C011 Fe C00U 140.00(10) . . ?
C017 Fe C009 172.90(10) . . ?
C017 Fe C00B 140.35(10) . . ?
C017 Fe C00C 68.83(9) . . ?
C017 Fe C00G 131.82(10) . . ?
C017 Fe C00J 40.65(10) . . ?
C017 Fe C00O 67.96(10) . . ?
C017 Fe C00S 104.88(9) . . ?
C017 Fe C00U 108.67(10) . . ?
C017 Fe C011 40.61(11) . . ?
P004 Ni03 Br01 106.40(2) . . ?
N005 Ni03 Br01 124.05(6) . . ?
N005 Ni03 P004 103.08(6) . . ?
N008 Ni03 Br01 116.83(6) . . ?
N008 Ni03 P004 108.99(6) . . ?
N008 Ni03 N005 96.16(8) . . ?
C009 P004 Ni03 114.37(8) . . ?
C009 P004 C00A 104.23(10) . . ?
C009 P004 C00F 103.97(10) . . ?
C00A P004 Ni03 113.07(7) . . ?
C00F P004 Ni03 116.19(7) . . ?
C00F P004 C00A 103.65(11) . . ?
N006 N005 Ni03 124.71(14) . . ?
C00K N005 Ni03 127.15(16) . . ?
C00K N005 N006 107.66(19) . . ?
N005 N006 B01B 123.53(19) . . ?
C00D N006 N005 108.60(18) . . ?
C00D N006 B01B 126.63(19) . . ?
N008 N007 B01B 125.22(18) . . ?
C00V N007 N008 108.75(19) . . ?
C00V N007 B01B 125.06(19) . . ?
N007 N008 Ni03 124.24(15) . . ?
C00E N008 Ni03 128.32(16) . . ?
C00E N008 N007 107.37(18) . . ?
P004 C009 Fe 131.18(12) . . ?
C00B C009 Fe 69.30(12) . . ?
C00B C009 P004 125.72(17) . . ?
C00G C009 Fe 69.64(13) . . ?
C00G C009 P004 126.37(18) . . ?
C00G C009 C00B 107.63(19) . . ?
C00N C00A P004 121.47(18) . . ?
C00N C00A C00Q 119.2(2) . . ?
C00Q C00A P004 119.38(18) . . ?
Fe C00B H00B 126.1 . . ?
C009 C00B Fe 69.26(12) . . ?
C009 C00B H00B 126.2 . . ?
C00U C00B Fe 70.00(13) . . ?
C00U C00B C009 107.5(2) . . ?
C00U C00B H00B 126.2 . . ?
C00J C00C Fe 68.21(13) . . ?
C00J C00C B01B 128.2(2) . . ?
C00O C00C Fe 68.57(13) . . ?
C00O C00C C00J 105.3(2) . . ?
C00O C00C B01B 126.0(2) . . ?
B01B C00C Fe 133.82(16) . . ?
N006 C00D C00P 123.7(2) . . ?
N006 C00D C00T 108.5(2) . . ?
C00T C00D C00P 127.8(2) . . ?
N008 C00E C010 109.2(2) . . ?
N008 C00E C014 122.7(2) . . ?
C010 C00E C014 128.1(2) . . ?
C00H C00F P004 122.47(18) . . ?
C00H C00F C00L 118.6(2) . . ?
C00L C00F P004 118.91(18) . . ?
Fe C00G H00G 126.5 . . ?
C009 C00G Fe 69.17(13) . . ?
C009 C00G H00G 126.1 . . ?
C00S C00G Fe 69.73(13) . . ?
C00S C00G C009 107.8(2) . . ?
C00S C00G H00G 126.1 . . ?
C00F C00H H00H 119.8 . . ?
C00Y C00H C00F 120.4(2) . . ?
C00Y C00H H00H 119.8 . . ?
C00L C00I H00I 119.7 . . ?
C00L C00I C00R 120.5(2) . . ?
C00R C00I H00I 119.7 . . ?
Fe C00J H00J 125.9 . . ?
C00C C00J Fe 71.14(14) . . ?
C00C C00J H00J 125.3 . . ?
C017 C00J Fe 69.24(14) . . ?
C017 C00J C00C 109.4(2) . . ?
C017 C00J H00J 125.3 . . ?
N005 C00K C00T 109.0(2) . . ?
N005 C00K C00W 121.8(2) . . ?
C00T C00K C00W 129.1(2) . . ?
C00F C00L H00L 119.8 . . ?
C00I C00L C00F 120.5(2) . . ?
C00I C00L H00L 119.8 . . ?
C00N C00M H00M 119.8 . . ?
C013 C00M H00M 119.8 . . ?
C013 C00M C00N 120.3(2) . . ?
C00A C00N H00N 119.9 . . ?
C00M C00N C00A 120.1(2) . . ?
C00M C00N H00N 119.9 . . ?
Fe C00O H00O 126.3 . . ?
C00C C00O Fe 71.05(13) . . ?
C00C C00O H00O 125.0 . . ?
C011 C00O Fe 69.19(13) . . ?
C011 C00O C00C 109.9(2) . . ?
C011 C00O H00O 125.0 . . ?
C00D C00P H00A 109.5 . . ?
C00D C00P H00C 109.5 . . ?
C00D C00P H00D 109.5 . . ?
H00A C00P H00C 109.5 . . ?
H00A C00P H00D 109.5 . . ?
H00C C00P H00D 109.5 . . ?
C00A C00Q H00Q 120.0 . . ?
C012 C00Q C00A 120.1(2) . . ?
C012 C00Q H00Q 120.0 . . ?
C00I C00R H00R 120.2 . . ?
C00Y C00R C00I 119.6(2) . . ?
C00Y C00R H00R 120.2 . . ?
Fe C00S H00S 126.4 . . ?
C00G C00S Fe 69.69(13) . . ?
C00G C00S H00S 125.7 . . ?
C00G C00S C00U 108.6(2) . . ?
C00U C00S Fe 69.79(13) . . ?
C00U C00S H00S 125.7 . . ?
C00D C00T C00K 106.3(2) . . ?
C00D C00T H00T 126.9 . . ?
C00K C00T H00T 126.9 . . ?
Fe C00U H00U 126.9 . . ?
C00B C00U Fe 69.31(13) . . ?
C00B C00U H00U 125.8 . . ?
C00S C00U Fe 69.58(14) . . ?
C00S C00U C00B 108.5(2) . . ?
C00S C00U H00U 125.8 . . ?
N007 C00V C00X 123.7(2) . . ?
N007 C00V C010 108.3(2) . . ?
C010 C00V C00X 128.0(2) . . ?
C00K C00W H00E 109.5 . . ?
C00K C00W H00F 109.5 . . ?
C00K C00W H00K 109.5 . . ?
H00E C00W H00F 109.5 . . ?
H00E C00W H00K 109.5 . . ?
H00F C00W H00K 109.5 . . ?
C00V C00X H00P 109.5 . . ?
C00V C00X H00V 109.5 . . ?
C00V C00X H00W 109.5 . . ?
H00P C00X H00V 109.5 . . ?
H00P C00X H00W 109.5 . . ?
H00V C00X H00W 109.5 . . ?
C00H C00Y H00Y 119.8 . . ?
C00R C00Y C00H 120.4(2) . . ?
C00R C00Y H00Y 119.8 . . ?
C015 C00Z C016 118.4(3) . . ?
C015 C00Z C018 120.9(2) . . ?
C016 C00Z C018 120.7(2) . . ?
C00E C010 C00V 106.4(2) . . ?
C00E C010 H010 126.8 . . ?
C00V C010 H010 126.8 . . ?
Fe C011 H011 125.6 . . ?
C00O C011 Fe 70.06(13) . . ?
C00O C011 H011 126.4 . . ?
C017 C011 Fe 69.45(14) . . ?
C017 C011 C00O 107.1(2) . . ?
C017 C011 H011 126.4 . . ?
C00Q C012 H012 119.8 . . ?
C013 C012 C00Q 120.4(2) . . ?
C013 C012 H012 119.8 . . ?
C00M C013 H013 120.0 . . ?
C012 C013 C00M 119.9(2) . . ?
C012 C013 H013 120.0 . . ?
C00E C014 H01A 109.5 . . ?
C00E C014 H01B 109.5 . . ?
C00E C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00Z C015 H015 119.5 . . ?
C00Z C015 C019 121.1(2) . . ?
C019 C015 H015 119.5 . . ?
C00Z C016 H016 119.6 . . ?
C01A C016 C00Z 120.7(3) . . ?
C01A C016 H016 119.6 . . ?
Fe C017 H017 125.6 . . ?
C00J C017 Fe 70.11(13) . . ?
C00J C017 H017 125.9 . . ?
C011 C017 Fe 69.94(13) . . ?
C011 C017 C00J 108.2(2) . . ?
C011 C017 H017 125.9 . . ?
C00Z C018 H01E 109.5 . . ?
C00Z C018 H01F 109.5 . . ?
C00Z C018 H01G 109.5 . . ?
H01E C018 H01F 109.5 . . ?
H01E C018 H01G 109.5 . . ?
H01F C018 H01G 109.5 . . ?
C015 C019 H019 120.0 . . ?
C01C C019 C015 119.9(3) . . ?
C01C C019 H019 120.0 . . ?
C016 C01A H01H 119.9 . . ?
C016 C01A C01C 120.2(3) . . ?
C01C C01A H01H 119.9 . . ?
N006 B01B N007 111.56(18) . . ?
N006 B01B C00C 114.18(19) . . ?
N006 B01B H01D 106.9 . . ?
N007 B01B C00C 110.0(2) . . ?
N007 B01B H01D 106.9 . . ?
C00C B01B H01D 106.9 . . ?
C019 C01C C01A 119.6(3) . . ?
C019 C01C H01I 120.2 . . ?
C01A C01C H01I 120.2 . . ?

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
Fe C009 C00B C00U -59.78(15) . . . . ?
Fe C009 C00G C00S 59.26(16) . . . . ?
Fe C00B C00U C00S -58.72(16) . . . . ?
Fe C00C C00J C017 58.82(16) . . . . ?
Fe C00C C00O C011 -58.39(17) . . . . ?
Fe C00C B01B N006 34.3(3) . . . . ?
Fe C00C B01B N007 -91.9(2) . . . . ?
Fe C00G C00S C00U 59.13(16) . . . . ?
Fe C00J C017 C011 59.81(17) . . . . ?
Fe C00O C011 C017 -59.84(16) . . . . ?
Fe C00S C00U C00B 58.55(16) . . . . ?
Fe C011 C017 C00J -59.92(16) . . . . ?
Ni03 P004 C009 Fe -49.54(18) . . . . ?
Ni03 P004 C009 C00B 43.4(2) . . . . ?
Ni03 P004 C009 C00G -143.56(18) . . . . ?
Ni03 P004 C00A C00N -117.08(18) . . . . ?
Ni03 P004 C00A C00Q 62.2(2) . . . . ?
Ni03 P004 C00F C00H -141.22(17) . . . . ?
Ni03 P004 C00F C00L 41.66(19) . . . . ?
Ni03 N005 N006 C00D 172.59(15) . . . . ?
Ni03 N005 N006 B01B -19.4(3) . . . . ?
Ni03 N005 C00K C00T -172.12(15) . . . . ?
Ni03 N005 C00K C00W 11.7(3) . . . . ?
Ni03 N008 C00E C010 178.10(16) . . . . ?
Ni03 N008 C00E C014 -1.0(3) . . . . ?
P004 C009 C00B Fe -126.53(17) . . . . ?
P004 C009 C00B C00U 173.70(16) . . . . ?
P004 C009 C00G Fe 126.78(18) . . . . ?
P004 C009 C00G C00S -173.96(17) . . . . ?
P004 C00A C00N C00M 179.26(19) . . . . ?
P004 C00A C00Q C012 -180.0(2) . . . . ?
P004 C00F C00H C00Y -177.82(18) . . . . ?
P004 C00F C00L C00I 176.57(17) . . . . ?
N005 N006 C00D C00P 177.8(2) . . . . ?
N005 N006 C00D C00T -0.3(2) . . . . ?
N005 N006 B01B N007 43.5(3) . . . . ?
N005 N006 B01B C00C -81.9(3) . . . . ?
N005 C00K C00T C00D -0.3(3) . . . . ?
N006 N005 C00K C00T 0.2(2) . . . . ?
N006 N005 C00K C00W -176.05(19) . . . . ?
N006 C00D C00T C00K 0.4(3) . . . . ?
N007 N008 C00E C010 1.0(3) . . . . ?
N007 N008 C00E C014 -178.1(2) . . . . ?
N007 C00V C010 C00E -0.3(3) . . . . ?
N008 N007 C00V C00X -177.2(2) . . . . ?
N008 N007 C00V C010 1.0(2) . . . . ?
N008 N007 B01B N006 -40.1(3) . . . . ?
N008 N007 B01B C00C 87.7(2) . . . . ?
N008 C00E C010 C00V -0.4(3) . . . . ?
C009 P004 C00A C00N 7.7(2) . . . . ?
C009 P004 C00A C00Q -172.99(19) . . . . ?
C009 P004 C00F C00H 92.2(2) . . . . ?
C009 P004 C00F C00L -84.94(19) . . . . ?
C009 C00B C00U Fe 59.31(15) . . . . ?
C009 C00B C00U C00S 0.6(2) . . . . ?
C009 C00G C00S Fe -58.91(16) . . . . ?
C009 C00G C00S C00U 0.2(3) . . . . ?
C00A P004 C009 Fe -173.50(15) . . . . ?
C00A P004 C009 C00B -80.6(2) . . . . ?
C00A P004 C009 C00G 92.5(2) . . . . ?
C00A P004 C00F C00H -16.6(2) . . . . ?
C00A P004 C00F C00L 166.33(17) . . . . ?
C00A C00Q C012 C013 0.8(4) . . . . ?
C00B C009 C00G Fe -59.11(15) . . . . ?
C00B C009 C00G C00S 0.2(3) . . . . ?
C00C C00J C017 Fe -59.98(16) . . . . ?
C00C C00J C017 C011 -0.2(3) . . . . ?
C00C C00O C011 Fe 59.51(16) . . . . ?
C00C C00O C011 C017 -0.3(3) . . . . ?
C00D N006 B01B N007 -150.6(2) . . . . ?
C00D N006 B01B C00C 84.0(3) . . . . ?
C00F P004 C009 Fe 78.19(18) . . . . ?
C00F P004 C009 C00B 171.10(19) . . . . ?
C00F P004 C009 C00G -15.8(2) . . . . ?
C00F P004 C00A C00N 116.3(2) . . . . ?
C00F P004 C00A C00Q -64.4(2) . . . . ?
C00F C00H C00Y C00R 1.3(4) . . . . ?
C00G C009 C00B Fe 59.32(15) . . . . ?
C00G C009 C00B C00U -0.5(2) . . . . ?
C00G C00S C00U Fe -59.06(16) . . . . ?
C00G C00S C00U C00B -0.5(3) . . . . ?
C00H C00F C00L C00I -0.7(3) . . . . ?
C00I C00R C00Y C00H -0.5(4) . . . . ?
C00J C00C C00O Fe 58.61(15) . . . . ?
C00J C00C C00O C011 0.2(3) . . . . ?
C00J C00C B01B N006 -61.4(3) . . . . ?
C00J C00C B01B N007 172.3(2) . . . . ?
C00K N005 N006 C00D 0.1(2) . . . . ?
C00K N005 N006 B01B 168.10(19) . . . . ?
C00L C00F C00H C00Y -0.7(3) . . . . ?
C00L C00I C00R C00Y -0.9(4) . . . . ?
C00N C00A C00Q C012 -0.6(4) . . . . ?
C00N C00M C013 C012 -0.4(4) . . . . ?
C00O C00C C00J Fe -58.85(15) . . . . ?
C00O C00C C00J C017 0.0(3) . . . . ?
C00O C00C B01B N006 128.4(2) . . . . ?
C00O C00C B01B N007 2.1(3) . . . . ?
C00O C011 C017 Fe 60.22(16) . . . . ?
C00O C011 C017 C00J 0.3(3) . . . . ?
C00P C00D C00T C00K -177.6(2) . . . . ?
C00Q C00A C00N C00M 0.0(4) . . . . ?
C00Q C012 C013 C00M -0.3(4) . . . . ?
C00R C00I C00L C00F 1.5(3) . . . . ?
C00V N007 N008 Ni03 -178.46(15) . . . . ?
C00V N007 N008 C00E -1.2(2) . . . . ?
C00V N007 B01B N006 152.5(2) . . . . ?
C00V N007 B01B C00C -79.8(3) . . . . ?
C00W C00K C00T C00D 175.5(2) . . . . ?
C00X C00V C010 C00E 177.7(2) . . . . ?
C00Z C015 C019 C01C 1.3(4) . . . . ?
C00Z C016 C01A C01C 1.0(4) . . . . ?
C013 C00M C00N C00A 0.6(4) . . . . ?
C014 C00E C010 C00V 178.6(2) . . . . ?
C015 C00Z C016 C01A 0.8(4) . . . . ?
C015 C019 C01C C01A 0.6(4) . . . . ?
C016 C00Z C015 C019 -1.9(4) . . . . ?
C016 C01A C01C C019 -1.7(5) . . . . ?
C018 C00Z C015 C019 176.2(2) . . . . ?
C018 C00Z C016 C01A -177.3(3) . . . . ?
B01B N006 C00D C00P 10.2(4) . . . . ?
B01B N006 C00D C00T -167.8(2) . . . . ?
B01B N007 N008 Ni03 12.3(3) . . . . ?
B01B N007 N008 C00E -170.4(2) . . . . ?
B01B N007 C00V C00X -8.0(4) . . . . ?
B01B N007 C00V C010 170.2(2) . . . . ?
B01B C00C C00J Fe 129.4(2) . . . . ?
B01B C00C C00J C017 -171.8(2) . . . . ?
B01B C00C C00O Fe -129.4(2) . . . . ?
B01B C00C C00O C011 172.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
