# 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_mo_b211216e1_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2130317'
loop_
_audit_author_name
_audit_author_address
SAJID
;Soochow university
China
;
_audit_update_record             
;
2021-12-21 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-12-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H39 Br2 N2 Ni O5 P'
_chemical_formula_sum            'C27 H39 Br2 N2 Ni O5 P'
_chemical_formula_weight         721.10
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   8.3774(3)
_cell_length_b                   9.8859(4)
_cell_length_c                   18.6847(7)
_cell_angle_alpha                97.9650(10)
_cell_angle_beta                 97.3620(10)
_cell_angle_gamma                92.3300(10)
_cell_volume                     1517.18(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9599
_cell_measurement_temperature    120.01
_cell_measurement_theta_max      27.508
_cell_measurement_theta_min      2.817
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.364
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1014 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.7475.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32590
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         3.125
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6334
_reflns_number_total             6894
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+1.1341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00R(H00F,H00G), C011(H01D,H01E), C012(H01F,H01G)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00I(H00I), C00J(H00J), C00L(H00L), C00O(H00O)
2.c Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00C), C00S(H00H,H00K,H00M), C00T(H00N,H00P,H00Q), C00U(H00R,
 H00S,H00T), C00W(H00U,H00V,H00W), C00X(H00X,H00Y,H), C00Y(H00Z,HA,HB),
 C00Z(H00,HC,HD), C010(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br2 Br 0.46998(2) 0.48183(2) 0.81643(2) 0.01652(6) Uani 1 1 d . . . . .
Br1 Br 0.59709(3) 0.08573(2) 0.68074(2) 0.02115(7) Uani 1 1 d . . . . .
Ni1 Ni 0.54313(3) 0.28685(2) 0.75036(2) 0.01129(7) Uani 1 1 d . . . . .
P1 P 0.47275(6) 0.15728(5) 0.82927(3) 0.01307(10) Uani 1 1 d . . . . .
O2 O 1.13944(17) 0.60303(15) 0.96875(8) 0.0216(3) Uani 1 1 d . . . . .
O1 O -0.00167(18) 0.16597(17) 0.45101(9) 0.0285(3) Uani 1 1 d . . . . .
O5 O 0.61369(16) 0.06815(14) 0.86046(8) 0.0181(3) Uani 1 1 d . . . . .
O3 O 0.32922(16) 0.04372(14) 0.80382(8) 0.0190(3) Uani 1 1 d . . . . .
O4 O 0.41170(19) 0.23475(14) 0.90027(8) 0.0211(3) Uani 1 1 d . . . . .
N1 N 0.57025(18) 0.40483(16) 0.61320(8) 0.0133(3) Uani 1 1 d . . . . .
N2 N 0.76682(18) 0.47333(16) 0.69717(8) 0.0136(3) Uani 1 1 d . . . . .
C00C C 1.0539(2) 0.5631(2) 0.90098(10) 0.0159(4) Uani 1 1 d . . . . .
C00D C 0.9471(2) 0.6573(2) 0.87718(11) 0.0173(4) Uani 1 1 d . . . . .
H00D H 0.938063 0.741078 0.907716 0.021 Uiso 1 1 calc R U . . .
C00E C 1.0698(2) 0.44064(19) 0.85714(10) 0.0147(4) Uani 1 1 d . . . . .
H00E H 1.143400 0.377495 0.873805 0.018 Uiso 1 1 calc R U . . .
C00F C 0.9776(2) 0.40989(19) 0.78834(10) 0.0140(3) Uani 1 1 d . . . . .
C00G C 0.8537(2) 0.62973(19) 0.80929(11) 0.0151(4) Uani 1 1 d . . . . .
C00H C 0.8676(2) 0.50366(19) 0.76685(10) 0.0133(3) Uani 1 1 d . . . . .
C00I C 0.7948(2) 0.5343(2) 0.63702(11) 0.0183(4) Uani 1 1 d . . . . .
H00I H 0.883804 0.594821 0.633775 0.022 Uiso 1 1 calc R U . . .
C00J C 0.6718(2) 0.4911(2) 0.58430(11) 0.0181(4) Uani 1 1 d . . . . .
H00J H 0.656967 0.515015 0.536463 0.022 Uiso 1 1 calc R U . . .
C00K C 0.1438(2) 0.2196(2) 0.48871(11) 0.0195(4) Uani 1 1 d . . . . .
C00L C 0.2922(2) 0.1706(2) 0.47513(11) 0.0185(4) Uani 1 1 d . . . . .
H00L H 0.296799 0.095972 0.437664 0.022 Uiso 1 1 calc R U . . .
C00M C 0.4340(2) 0.2310(2) 0.51643(10) 0.0159(4) Uani 1 1 d . . . . .
C00N C 0.4234(2) 0.33985(19) 0.57168(10) 0.0143(4) Uani 1 1 d . . . . .
C00O C 0.1358(2) 0.3316(2) 0.54150(11) 0.0190(4) Uani 1 1 d . . . . .
H00O H 0.033930 0.365617 0.549113 0.023 Uiso 1 1 calc R U . . .
C00P C 0.5946(2) 0.1827(2) 0.49830(11) 0.0207(4) Uani 1 1 d . . . . .
H00A H 0.578841 0.091540 0.469251 0.031 Uiso 1 1 calc R U . . .
H00B H 0.666537 0.178436 0.543534 0.031 Uiso 1 1 calc R U . . .
H00C H 0.642767 0.246681 0.470358 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.6276(2) 0.39334(18) 0.68328(10) 0.0119(3) Uani 1 1 d . . . . .
C00R C 0.3697(3) 0.1589(2) 0.95762(11) 0.0233(4) Uani 1 1 d . . . . .
H00F H 0.385416 0.060479 0.943858 0.028 Uiso 1 1 calc R U . . .
H00G H 0.254729 0.168934 0.963387 0.028 Uiso 1 1 calc R U . . .
C00S C 0.2648(2) 0.5220(2) 0.63682(11) 0.0205(4) Uani 1 1 d . . . . .
H00H H 0.234999 0.496360 0.682392 0.031 Uiso 1 1 calc R U . . .
H00K H 0.182944 0.578851 0.616076 0.031 Uiso 1 1 calc R U . . .
H00M H 0.369594 0.573466 0.646695 0.031 Uiso 1 1 calc R U . . .
C00T C 1.2502(2) 0.5086(2) 0.99541(11) 0.0223(4) Uani 1 1 d . . . . .
H00N H 1.329956 0.490522 0.961723 0.033 Uiso 1 1 calc R U . . .
H00P H 1.191051 0.422825 0.999010 0.033 Uiso 1 1 calc R U . . .
H00Q H 1.305354 0.548164 1.043684 0.033 Uiso 1 1 calc R U . . .
C00U C 1.0057(2) 0.2819(2) 0.73869(11) 0.0187(4) Uani 1 1 d . . . . .
H00R H 1.060726 0.306566 0.698677 0.028 Uiso 1 1 calc R U . . .
H00S H 0.901991 0.233063 0.718721 0.028 Uiso 1 1 calc R U . . .
H00T H 1.072781 0.222818 0.766397 0.028 Uiso 1 1 calc R U . . .
C00V C 0.2753(2) 0.3947(2) 0.58349(10) 0.0153(4) Uani 1 1 d . . . . .
C00W C 0.2083(3) -0.1814(3) 0.78950(16) 0.0394(6) Uani 1 1 d . . . . .
H00U H 0.213630 -0.276405 0.766877 0.059 Uiso 1 1 calc R U . . .
H00V H 0.103410 -0.147917 0.772895 0.059 Uiso 1 1 calc R U . . .
H00W H 0.221766 -0.176953 0.842677 0.059 Uiso 1 1 calc R U . . .
C00X C 0.7449(2) 0.7352(2) 0.78256(12) 0.0208(4) Uani 1 1 d . . . . .
H00X H 0.725579 0.801845 0.824051 0.031 Uiso 1 1 calc R U . . .
H00Y H 0.642036 0.690022 0.758313 0.031 Uiso 1 1 calc R U . . .
H H 0.796429 0.782369 0.747948 0.031 Uiso 1 1 calc R U . . .
C00Y C 0.4733(3) 0.2117(2) 1.02841(12) 0.0270(5) Uani 1 1 d . . . . .
H00Z H 0.586822 0.200013 1.022836 0.041 Uiso 1 1 calc R U . . .
HA H 0.443562 0.160632 1.066567 0.041 Uiso 1 1 calc R U . . .
HB H 0.457021 0.309037 1.042048 0.041 Uiso 1 1 calc R U . . .
C00Z C -0.0009(3) 0.0418(3) 0.40151(14) 0.0350(6) Uani 1 1 d . . . . .
H00 H 0.055134 0.059604 0.360514 0.052 Uiso 1 1 calc R U . . .
HC H -0.112087 0.007551 0.383205 0.052 Uiso 1 1 calc R U . . .
HD H 0.054903 -0.026691 0.426918 0.052 Uiso 1 1 calc R U . . .
C010 C 0.8714(3) 0.0733(3) 0.93307(16) 0.0379(6) Uani 1 1 d . . . . .
H01A H 0.862397 -0.026920 0.925849 0.057 Uiso 1 1 calc R U . . .
H01B H 0.827798 0.108454 0.977806 0.057 Uiso 1 1 calc R U . . .
H01C H 0.984981 0.105095 0.937263 0.057 Uiso 1 1 calc R U . . .
C011 C 0.3395(3) -0.0946(2) 0.76826(13) 0.0269(5) Uani 1 1 d . . . . .
H01D H 0.446000 -0.128813 0.783810 0.032 Uiso 1 1 calc R U . . .
H01E H 0.326081 -0.097173 0.714660 0.032 Uiso 1 1 calc R U . . .
C012 C 0.7789(3) 0.1239(3) 0.86991(15) 0.0364(6) Uani 1 1 d . . . . .
H01F H 0.781333 0.225088 0.878460 0.044 Uiso 1 1 calc R U . . .
H01G H 0.828253 0.095433 0.825237 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
Br2 Ni1 2.2902(3) . ?
Br1 Ni1 2.3145(3) . ?
Ni1 P1 2.2016(5) . ?
Ni1 C00Q 1.9265(18) . ?
P1 O5 1.6002(14) . ?
P1 O3 1.5900(14) . ?
P1 O4 1.5913(14) . ?
O2 C00C 1.371(2) . ?
O2 C00T 1.436(2) . ?
O1 C00K 1.373(2) . ?
O1 C00Z 1.432(3) . ?
O5 C012 1.448(3) . ?
O3 C011 1.446(3) . ?
O4 C00R 1.460(2) . ?
N1 C00J 1.389(2) . ?
N1 C00N 1.443(2) . ?
N1 C00Q 1.358(2) . ?
N2 C00H 1.445(2) . ?
N2 C00I 1.388(2) . ?
N2 C00Q 1.358(2) . ?
C00C C00D 1.395(3) . ?
C00C C00E 1.386(3) . ?
C00D H00D 0.9500 . ?
C00D C00G 1.388(3) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.400(3) . ?
C00F C00H 1.396(2) . ?
C00F C00U 1.507(3) . ?
C00G C00H 1.399(3) . ?
C00G C00X 1.508(3) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.343(3) . ?
C00J H00J 0.9500 . ?
C00K C00L 1.393(3) . ?
C00K C00O 1.387(3) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.394(3) . ?
C00M C00N 1.398(3) . ?
C00M C00P 1.509(3) . ?
C00N C00V 1.405(3) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.393(3) . ?
C00P H00A 0.9800 . ?
C00P H00B 0.9800 . ?
C00P H00C 0.9800 . ?
C00R H00F 0.9900 . ?
C00R H00G 0.9900 . ?
C00R C00Y 1.501(3) . ?
C00S H00H 0.9800 . ?
C00S H00K 0.9800 . ?
C00S H00M 0.9800 . ?
C00S C00V 1.506(3) . ?
C00T H00N 0.9800 . ?
C00T H00P 0.9800 . ?
C00T H00Q 0.9800 . ?
C00U H00R 0.9800 . ?
C00U H00S 0.9800 . ?
C00U H00T 0.9800 . ?
C00W H00U 0.9800 . ?
C00W H00V 0.9800 . ?
C00W H00W 0.9800 . ?
C00W C011 1.494(3) . ?
C00X H00X 0.9800 . ?
C00X H00Y 0.9800 . ?
C00X H 0.9800 . ?
C00Y H00Z 0.9800 . ?
C00Y HA 0.9800 . ?
C00Y HB 0.9800 . ?
C00Z H00 0.9800 . ?
C00Z HC 0.9800 . ?
C00Z HD 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C010 C012 1.484(3) . ?
C011 H01D 0.9900 . ?
C011 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C012 H01G 0.9900 . ?

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
Br2 Ni1 Br1 175.781(12) . . ?
P1 Ni1 Br2 92.719(16) . . ?
P1 Ni1 Br1 86.289(16) . . ?
C00Q Ni1 Br2 90.47(5) . . ?
C00Q Ni1 Br1 90.90(5) . . ?
C00Q Ni1 P1 173.86(5) . . ?
O5 P1 Ni1 114.07(5) . . ?
O3 P1 Ni1 118.92(6) . . ?
O3 P1 O5 101.39(7) . . ?
O3 P1 O4 99.82(8) . . ?
O4 P1 Ni1 116.15(5) . . ?
O4 P1 O5 104.16(8) . . ?
C00C O2 C00T 116.57(15) . . ?
C00K O1 C00Z 117.29(18) . . ?
C012 O5 P1 118.93(13) . . ?
C011 O3 P1 127.32(13) . . ?
C00R O4 P1 120.43(13) . . ?
C00J N1 C00N 122.20(15) . . ?
C00Q N1 C00J 111.18(16) . . ?
C00Q N1 C00N 126.62(15) . . ?
C00I N2 C00H 122.85(16) . . ?
C00Q N2 C00H 125.61(15) . . ?
C00Q N2 C00I 111.30(15) . . ?
O2 C00C C00D 114.83(17) . . ?
O2 C00C C00E 124.47(17) . . ?
C00E C00C C00D 120.69(17) . . ?
C00C C00D H00D 119.7 . . ?
C00G C00D C00C 120.63(18) . . ?
C00G C00D H00D 119.7 . . ?
C00C C00E H00E 120.0 . . ?
C00C C00E C00F 120.07(17) . . ?
C00F C00E H00E 120.0 . . ?
C00E C00F C00U 119.55(16) . . ?
C00H C00F C00E 118.12(17) . . ?
C00H C00F C00U 122.25(17) . . ?
C00D C00G C00H 117.84(17) . . ?
C00D C00G C00X 120.15(18) . . ?
C00H C00G C00X 121.99(17) . . ?
C00F C00H N2 119.64(17) . . ?
C00F C00H C00G 122.53(17) . . ?
C00G C00H N2 117.80(16) . . ?
N2 C00I H00I 126.7 . . ?
C00J C00I N2 106.66(17) . . ?
C00J C00I H00I 126.7 . . ?
N1 C00J H00J 126.6 . . ?
C00I C00J N1 106.77(16) . . ?
C00I C00J H00J 126.6 . . ?
O1 C00K C00L 124.04(19) . . ?
O1 C00K C00O 115.41(18) . . ?
C00O C00K C00L 120.53(18) . . ?
C00K C00L H00L 119.9 . . ?
C00K C00L C00M 120.11(18) . . ?
C00M C00L H00L 119.9 . . ?
C00L C00M C00N 118.66(18) . . ?
C00L C00M C00P 119.62(18) . . ?
C00N C00M C00P 121.65(17) . . ?
C00M C00N N1 118.72(16) . . ?
C00M C00N C00V 121.76(17) . . ?
C00V C00N N1 119.29(17) . . ?
C00K C00O H00O 119.6 . . ?
C00K C00O C00V 120.77(18) . . ?
C00V C00O H00O 119.6 . . ?
C00M C00P H00A 109.5 . . ?
C00M C00P H00B 109.5 . . ?
C00M C00P H00C 109.5 . . ?
H00A C00P H00B 109.5 . . ?
H00A C00P H00C 109.5 . . ?
H00B C00P H00C 109.5 . . ?
N1 C00Q Ni1 130.28(14) . . ?
N1 C00Q N2 104.09(15) . . ?
N2 C00Q Ni1 125.60(13) . . ?
O4 C00R H00F 109.6 . . ?
O4 C00R H00G 109.6 . . ?
O4 C00R C00Y 110.14(17) . . ?
H00F C00R H00G 108.1 . . ?
C00Y C00R H00F 109.6 . . ?
C00Y C00R H00G 109.6 . . ?
H00H C00S H00K 109.5 . . ?
H00H C00S H00M 109.5 . . ?
H00K C00S H00M 109.5 . . ?
C00V C00S H00H 109.5 . . ?
C00V C00S H00K 109.5 . . ?
C00V C00S H00M 109.5 . . ?
O2 C00T H00N 109.5 . . ?
O2 C00T H00P 109.5 . . ?
O2 C00T H00Q 109.5 . . ?
H00N C00T H00P 109.5 . . ?
H00N C00T H00Q 109.5 . . ?
H00P C00T H00Q 109.5 . . ?
C00F C00U H00R 109.5 . . ?
C00F C00U H00S 109.5 . . ?
C00F C00U H00T 109.5 . . ?
H00R C00U H00S 109.5 . . ?
H00R C00U H00T 109.5 . . ?
H00S C00U H00T 109.5 . . ?
C00N C00V C00S 122.09(17) . . ?
C00O C00V C00N 118.02(18) . . ?
C00O C00V C00S 119.82(17) . . ?
H00U C00W H00V 109.5 . . ?
H00U C00W H00W 109.5 . . ?
H00V C00W H00W 109.5 . . ?
C011 C00W H00U 109.5 . . ?
C011 C00W H00V 109.5 . . ?
C011 C00W H00W 109.5 . . ?
C00G C00X H00X 109.5 . . ?
C00G C00X H00Y 109.5 . . ?
C00G C00X H 109.5 . . ?
H00X C00X H00Y 109.5 . . ?
H00X C00X H 109.5 . . ?
H00Y C00X H 109.5 . . ?
C00R C00Y H00Z 109.5 . . ?
C00R C00Y HA 109.5 . . ?
C00R C00Y HB 109.5 . . ?
H00Z C00Y HA 109.5 . . ?
H00Z C00Y HB 109.5 . . ?
HA C00Y HB 109.5 . . ?
O1 C00Z H00 109.5 . . ?
O1 C00Z HC 109.5 . . ?
O1 C00Z HD 109.5 . . ?
H00 C00Z HC 109.5 . . ?
H00 C00Z HD 109.5 . . ?
HC C00Z HD 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C012 C010 H01A 109.5 . . ?
C012 C010 H01B 109.5 . . ?
C012 C010 H01C 109.5 . . ?
O3 C011 C00W 107.66(19) . . ?
O3 C011 H01D 110.2 . . ?
O3 C011 H01E 110.2 . . ?
C00W C011 H01D 110.2 . . ?
C00W C011 H01E 110.2 . . ?
H01D C011 H01E 108.5 . . ?
O5 C012 C010 109.33(19) . . ?
O5 C012 H01F 109.8 . . ?
O5 C012 H01G 109.8 . . ?
C010 C012 H01F 109.8 . . ?
C010 C012 H01G 109.8 . . ?
H01F C012 H01G 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 O5 C012 33.11(18) . . . . ?
Ni1 P1 O3 C011 86.24(17) . . . . ?
Ni1 P1 O4 C00R -177.00(13) . . . . ?
P1 O5 C012 C010 147.94(18) . . . . ?
P1 O3 C011 C00W 150.51(17) . . . . ?
P1 O4 C00R C00Y 120.49(17) . . . . ?
O2 C00C C00D C00G 179.64(17) . . . . ?
O2 C00C C00E C00F -179.46(17) . . . . ?
O1 C00K C00L C00M -179.70(18) . . . . ?
O1 C00K C00O C00V 179.84(18) . . . . ?
O5 P1 O3 C011 -39.67(18) . . . . ?
O5 P1 O4 C00R -50.67(17) . . . . ?
O3 P1 O5 C012 162.18(17) . . . . ?
O3 P1 O4 C00R 53.83(16) . . . . ?
O4 P1 O5 C012 -94.51(18) . . . . ?
O4 P1 O3 C011 -146.42(17) . . . . ?
N1 C00N C00V C00O 178.64(16) . . . . ?
N1 C00N C00V C00S 1.7(3) . . . . ?
N2 C00I C00J N1 0.2(2) . . . . ?
C00C C00D C00G C00H 1.6(3) . . . . ?
C00C C00D C00G C00X -176.90(17) . . . . ?
C00C C00E C00F C00H -1.8(3) . . . . ?
C00C C00E C00F C00U 174.99(17) . . . . ?
C00D C00C C00E C00F -0.3(3) . . . . ?
C00D C00G C00H N2 178.14(16) . . . . ?
C00D C00G C00H C00F -4.0(3) . . . . ?
C00E C00C C00D C00G 0.4(3) . . . . ?
C00E C00F C00H N2 -178.07(16) . . . . ?
C00E C00F C00H C00G 4.1(3) . . . . ?
C00H N2 C00I C00J -175.09(17) . . . . ?
C00H N2 C00Q Ni1 -6.7(3) . . . . ?
C00H N2 C00Q N1 174.96(16) . . . . ?
C00I N2 C00H C00F -104.1(2) . . . . ?
C00I N2 C00H C00G 73.8(2) . . . . ?
C00I N2 C00Q Ni1 178.85(13) . . . . ?
C00I N2 C00Q N1 0.5(2) . . . . ?
C00J N1 C00N C00M 73.6(2) . . . . ?
C00J N1 C00N C00V -101.0(2) . . . . ?
C00J N1 C00Q Ni1 -178.61(14) . . . . ?
C00J N1 C00Q N2 -0.4(2) . . . . ?
C00K C00L C00M C00N 0.6(3) . . . . ?
C00K C00L C00M C00P -176.39(18) . . . . ?
C00K C00O C00V C00N -1.2(3) . . . . ?
C00K C00O C00V C00S 175.77(18) . . . . ?
C00L C00K C00O C00V -2.0(3) . . . . ?
C00L C00M C00N N1 -178.38(16) . . . . ?
C00L C00M C00N C00V -4.0(3) . . . . ?
C00M C00N C00V C00O 4.2(3) . . . . ?
C00M C00N C00V C00S -172.68(18) . . . . ?
C00N N1 C00J C00I 179.45(17) . . . . ?
C00N N1 C00Q Ni1 2.1(3) . . . . ?
C00N N1 C00Q N2 -179.68(16) . . . . ?
C00O C00K C00L C00M 2.3(3) . . . . ?
C00P C00M C00N N1 -1.4(3) . . . . ?
C00P C00M C00N C00V 173.01(17) . . . . ?
C00Q N1 C00J C00I 0.1(2) . . . . ?
C00Q N1 C00N C00M -107.2(2) . . . . ?
C00Q N1 C00N C00V 78.3(2) . . . . ?
C00Q N2 C00H C00F 82.0(2) . . . . ?
C00Q N2 C00H C00G -100.0(2) . . . . ?
C00Q N2 C00I C00J -0.4(2) . . . . ?
C00T O2 C00C C00D 179.72(17) . . . . ?
C00T O2 C00C C00E -1.1(3) . . . . ?
C00U C00F C00H N2 5.2(3) . . . . ?
C00U C00F C00H C00G -172.67(17) . . . . ?
C00X C00G C00H N2 -3.4(3) . . . . ?
C00X C00G C00H C00F 174.55(17) . . . . ?
C00Z O1 C00K C00L 8.4(3) . . . . ?
C00Z O1 C00K C00O -173.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
